Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6488. 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 05-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_endo_ irc_pm6.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; ------------------- ex3 DA endo irc pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51554 -1.17114 -0.23119 C -1.42775 -1.402 0.54133 C -0.48966 -0.33514 0.88066 C -0.76288 0.99859 0.35234 C -1.93606 1.17355 -0.49834 C -2.77869 0.14884 -0.76688 H 0.91015 -1.62687 1.87104 H -3.2195 -1.96649 -0.47657 H -1.2147 -2.39388 0.93883 C 0.67836 -0.62039 1.54622 C 0.12909 2.02199 0.52455 H -2.11028 2.17171 -0.90112 H -3.66175 0.27889 -1.38868 H 0.88651 2.04214 1.30051 O 1.76724 1.13231 -0.44917 O 1.81734 -1.38215 -1.1586 S 2.06557 -0.2795 -0.28933 H 0.0576 2.94969 -0.03022 H 1.24497 0.12973 2.08541 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 -2.515539 -1.171142 -0.231185 2 6 0 -1.427748 -1.401997 0.541334 3 6 0 -0.489661 -0.335140 0.880659 4 6 0 -0.762881 0.998590 0.352339 5 6 0 -1.936058 1.173547 -0.498342 6 6 0 -2.778691 0.148840 -0.766877 7 1 0 0.910153 -1.626870 1.871043 8 1 0 -3.219498 -1.966487 -0.476570 9 1 0 -1.214700 -2.393881 0.938834 10 6 0 0.678359 -0.620391 1.546219 11 6 0 0.129085 2.021991 0.524547 12 1 0 -2.110277 2.171708 -0.901124 13 1 0 -3.661751 0.278894 -1.388680 14 1 0 0.886506 2.042139 1.300510 15 8 0 1.767241 1.132305 -0.449171 16 8 0 1.817335 -1.382149 -1.158596 17 16 0 2.065574 -0.279497 -0.289327 18 1 0 0.057595 2.949689 -0.030216 19 1 0 1.244970 0.129730 2.085408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457494 1.460593 0.000000 4 C 2.849570 2.498116 1.460345 0.000000 5 C 2.429967 2.823603 2.503966 1.459662 0.000000 6 C 1.448643 2.437531 2.861515 2.457277 1.353575 7 H 4.045048 2.698977 2.146836 3.463892 4.642977 8 H 1.090113 2.136620 3.457654 3.938748 3.392271 9 H 2.134530 1.089601 2.183456 3.472316 3.913103 10 C 3.696414 2.460973 1.374267 2.474595 3.772747 11 C 4.214412 3.761343 2.462870 1.368433 2.455804 12 H 3.433322 3.913809 3.476411 2.182396 1.090372 13 H 2.180872 3.397222 3.948302 3.457247 2.138018 14 H 4.923939 4.218316 2.778771 2.169908 3.457917 15 O 4.867812 4.196635 3.002574 2.657408 3.703855 16 O 4.436036 3.663430 3.252233 3.822088 4.588625 17 S 4.667441 3.762088 2.810905 3.169448 4.262403 18 H 4.862371 4.633582 3.452432 2.150887 2.710807 19 H 4.604378 3.445834 2.162515 2.791041 4.228978 6 7 8 9 10 6 C 0.000000 7 H 4.870250 0.000000 8 H 2.180183 4.762420 0.000000 9 H 3.438161 2.443833 2.491034 0.000000 10 C 4.230050 1.082700 4.593140 2.664180 0.000000 11 C 3.692104 3.967027 5.303131 4.634363 2.885775 12 H 2.134665 5.589016 4.305261 5.003210 4.643468 13 H 1.087818 5.929590 2.463588 4.306867 5.315910 14 H 4.614362 3.713178 6.007193 4.921803 2.681933 15 O 4.661935 3.705542 5.871186 4.822086 2.870399 16 O 4.860126 3.171999 5.116278 3.823094 3.032089 17 S 4.886556 2.795999 5.550944 4.091356 2.325898 18 H 4.053633 5.028572 5.925146 5.577771 3.951704 19 H 4.932113 1.801027 5.557817 3.705836 1.083722 11 12 13 14 15 11 C 0.000000 12 H 2.658890 0.000000 13 H 4.590127 2.495501 0.000000 14 H 1.084533 3.720845 5.570226 0.000000 15 O 2.103146 4.039773 5.575387 2.159832 0.000000 16 O 4.155879 5.303049 5.729955 4.317336 2.613096 17 S 3.115963 4.880618 5.858552 3.050865 1.451805 18 H 1.083280 2.462398 4.776202 1.811511 2.530079 19 H 2.694835 4.934241 6.013938 2.098063 2.775250 16 17 18 19 16 O 0.000000 17 S 1.425866 0.000000 18 H 4.809859 3.811399 0.000000 19 H 3.624492 2.545628 3.719932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575310 0.8107273 0.6888342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0604869040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824953970E-02 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30522 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141835 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079310 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209032 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 0.826407 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529591 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645439 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621892 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808482 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 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 0.826671 Mulliken charges: 1 1 C -0.058315 2 C -0.243001 3 C 0.191535 4 C -0.141835 5 C -0.079310 6 C -0.209032 7 H 0.173593 8 H 0.142550 9 H 0.161785 10 C -0.529591 11 C -0.101582 12 H 0.143521 13 H 0.153602 14 H 0.151145 15 O -0.645439 16 O -0.621892 17 S 1.191518 18 H 0.147420 19 H 0.173329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084235 2 C -0.081217 3 C 0.191535 4 C -0.141835 5 C 0.064212 6 C -0.055430 10 C -0.182670 11 C 0.196984 15 O -0.645439 16 O -0.621892 17 S 1.191518 APT charges: 1 1 C -0.058315 2 C -0.243001 3 C 0.191535 4 C -0.141835 5 C -0.079310 6 C -0.209032 7 H 0.173593 8 H 0.142550 9 H 0.161785 10 C -0.529591 11 C -0.101582 12 H 0.143521 13 H 0.153602 14 H 0.151145 15 O -0.645439 16 O -0.621892 17 S 1.191518 18 H 0.147420 19 H 0.173329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084235 2 C -0.081217 3 C 0.191535 4 C -0.141835 5 C 0.064212 6 C -0.055430 10 C -0.182670 11 C 0.196984 15 O -0.645439 16 O -0.621892 17 S 1.191518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4340 Y= 1.3975 Z= 2.4954 Tot= 2.8928 N-N= 3.410604869040D+02 E-N=-6.107010948686D+02 KE=-3.438850442357D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.470 5.273 124.273 19.029 1.581 50.901 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001032 0.000000712 -0.000000616 2 6 0.000001403 0.000000711 0.000000482 3 6 -0.000006945 -0.000000371 0.000002534 4 6 0.000006384 -0.000000014 -0.000003042 5 6 -0.000000334 0.000000623 0.000000179 6 6 -0.000000031 -0.000000957 0.000000091 7 1 -0.000004776 -0.000002599 0.000006840 8 1 0.000000090 -0.000000019 -0.000000088 9 1 0.000000243 -0.000000331 -0.000000409 10 6 0.000005898 -0.000001236 -0.000001223 11 6 -0.000010969 0.000001850 0.000004773 12 1 0.000000117 0.000000066 0.000000015 13 1 -0.000000049 -0.000000012 0.000000067 14 1 0.000002103 0.000000748 0.000000862 15 8 0.000004315 0.000001107 -0.000004784 16 8 -0.000000364 -0.000001106 -0.000003136 17 16 0.000004502 0.000001489 -0.000005044 18 1 0.000001415 -0.000001860 -0.000000435 19 1 -0.000001970 0.000001199 0.000002933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010969 RMS 0.000002959 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 0.2658 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 -2.557530 -1.160562 -0.210928 2 6 0 -1.468577 -1.391645 0.562190 3 6 0 -0.531078 -0.325659 0.897296 4 6 0 -0.802685 1.003954 0.369957 5 6 0 -1.974873 1.182576 -0.477621 6 6 0 -2.819984 0.157968 -0.745839 7 1 0 0.876757 -1.618759 1.877974 8 1 0 -3.261219 -1.956527 -0.455298 9 1 0 -1.256226 -2.383552 0.959794 10 6 0 0.648379 -0.611486 1.552421 11 6 0 0.104506 2.022391 0.532815 12 1 0 -2.149128 2.180819 -0.880017 13 1 0 -3.703346 0.290125 -1.366652 14 1 0 0.842438 2.051543 1.328138 15 8 0 1.709873 1.146780 -0.421503 16 8 0 1.773997 -1.370208 -1.137660 17 16 0 2.019433 -0.269469 -0.262528 18 1 0 0.039313 2.945368 -0.031304 19 1 0 1.201835 0.136839 2.108397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355334 0.000000 3 C 2.455958 1.458604 0.000000 4 C 2.846408 2.493845 1.455928 0.000000 5 C 2.429179 2.822084 2.499942 1.457504 0.000000 6 C 1.446905 2.436913 2.858824 2.455645 1.354982 7 H 4.045711 2.698788 2.148450 3.460240 4.639838 8 H 1.090163 2.137274 3.455852 3.935720 3.392515 9 H 2.135342 1.089523 2.182812 3.468256 3.911506 10 C 3.699829 2.463880 1.379132 2.472540 3.771098 11 C 4.215540 3.759135 2.459705 1.373583 2.459693 12 H 3.432098 3.912239 3.472658 2.181824 1.090311 13 H 2.180157 3.397495 3.945622 3.455315 2.138800 14 H 4.924035 4.216991 2.779075 2.173012 3.457327 15 O 4.855811 4.184949 2.988171 2.638135 3.685347 16 O 4.434514 3.661179 3.247384 3.814295 4.583272 17 S 4.663186 3.755749 2.802402 3.160062 4.255488 18 H 4.861535 4.629865 3.447790 2.153848 2.713592 19 H 4.603840 3.443561 2.164176 2.791444 4.227591 6 7 8 9 10 6 C 0.000000 7 H 4.868988 0.000000 8 H 2.179494 4.762467 0.000000 9 H 3.437127 2.444908 2.490950 0.000000 10 C 4.231265 1.082931 4.596197 2.668135 0.000000 11 C 3.696441 3.957751 5.304363 4.631007 2.876230 12 H 2.135411 5.585632 4.305203 5.001565 4.641096 13 H 1.087751 5.928640 2.464445 4.306889 5.317086 14 H 4.615230 3.711417 6.007102 4.920379 2.679494 15 O 4.647854 3.691867 5.860326 4.813415 2.848622 16 O 4.857315 3.156084 5.114958 3.822097 3.013174 17 S 4.882239 2.776336 5.546947 4.085751 2.300176 18 H 4.056568 5.017759 5.924683 5.572978 3.940857 19 H 4.931748 1.800248 5.556398 3.703204 1.084164 11 12 13 14 15 11 C 0.000000 12 H 2.664594 0.000000 13 H 4.594395 2.495422 0.000000 14 H 1.085325 3.720501 5.570336 0.000000 15 O 2.062673 4.021363 5.561484 2.152275 0.000000 16 O 4.133693 5.297838 5.728039 4.319300 2.617675 17 S 3.090653 4.874639 5.855120 3.050022 1.458376 18 H 1.083683 2.468628 4.779223 1.814391 2.485547 19 H 2.691076 4.933297 6.013340 2.098586 2.771007 16 17 18 19 16 O 0.000000 17 S 1.427488 0.000000 18 H 4.780937 3.782792 0.000000 19 H 3.624285 2.540637 3.717205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663443 0.8140922 0.6909383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4262758643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.078139 0.017440 0.037559 Rot= 1.000000 0.000027 -0.000017 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) = -0.557827004582E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-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 -0.000148273 0.000236160 -0.000062092 2 6 0.000202103 0.000173014 0.000189985 3 6 -0.000357582 0.000146572 -0.000560015 4 6 -0.000152160 -0.000771908 -0.000288569 5 6 0.000407062 0.000044001 0.000198816 6 6 -0.000026053 -0.000190975 0.000126231 7 1 0.000035740 -0.000011137 -0.000065827 8 1 0.000001696 0.000005526 0.000007534 9 1 0.000002229 0.000007895 0.000004576 10 6 0.001602131 0.000011762 -0.001416285 11 6 0.002392048 -0.000866264 -0.001274190 12 1 0.000023095 -0.000003686 0.000007217 13 1 0.000003231 0.000014404 0.000013861 14 1 -0.000185236 0.000064512 0.000007626 15 8 -0.002403005 0.001274347 0.001129970 16 8 -0.000261079 0.000299864 0.000121393 17 16 -0.001195226 -0.000224287 0.001933087 18 1 0.000158226 -0.000121831 -0.000119476 19 1 -0.000098946 -0.000087969 0.000046156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403005 RMS 0.000706681 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 = 0.000003058 at pt 43 Maximum DWI gradient std dev = 0.072251583 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # 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 -2.558183 -1.159201 -0.210976 2 6 0 -1.467824 -1.390363 0.563229 3 6 0 -0.531905 -0.325084 0.893753 4 6 0 -0.801850 0.999534 0.367772 5 6 0 -1.972382 1.182379 -0.476365 6 6 0 -2.819946 0.157347 -0.744848 7 1 0 0.882831 -1.619156 1.867503 8 1 0 -3.261055 -1.956210 -0.454529 9 1 0 -1.256003 -2.382416 0.960490 10 6 0 0.660082 -0.611283 1.539035 11 6 0 0.122496 2.013240 0.521078 12 1 0 -2.146870 2.180525 -0.878687 13 1 0 -3.703198 0.291794 -1.365204 14 1 0 0.837414 2.053531 1.337460 15 8 0 1.694229 1.153400 -0.413640 16 8 0 1.772259 -1.368295 -1.136941 17 16 0 2.015337 -0.269289 -0.256133 18 1 0 0.060105 2.932646 -0.049927 19 1 0 1.198059 0.134623 2.113644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357097 0.000000 3 C 2.453973 1.456026 0.000000 4 C 2.842497 2.488640 1.450565 0.000000 5 C 2.428289 2.820343 2.494923 1.454698 0.000000 6 C 1.444589 2.436125 2.855326 2.453551 1.356885 7 H 4.046260 2.697973 2.150416 3.456136 4.636222 8 H 1.090216 2.138152 3.453505 3.931957 3.392918 9 H 2.136414 1.089428 2.182060 3.463402 3.909669 10 C 3.704050 2.467215 1.385327 2.470594 3.769473 11 C 4.217384 3.757048 2.456600 1.380406 2.464496 12 H 3.430566 3.910430 3.468102 2.181165 1.090231 13 H 2.179148 3.397853 3.942147 3.452814 2.139836 14 H 4.924366 4.215918 2.780237 2.176785 3.455984 15 O 4.844812 4.174156 2.975039 2.620055 3.667262 16 O 4.433268 3.659126 3.243636 3.807468 4.578716 17 S 4.659514 3.749743 2.795316 3.152096 4.249441 18 H 4.860512 4.625898 3.442936 2.157397 2.715932 19 H 4.602955 3.440393 2.166158 2.792091 4.225829 6 7 8 9 10 6 C 0.000000 7 H 4.867330 0.000000 8 H 2.178528 4.762062 0.000000 9 H 3.435767 2.445373 2.490816 0.000000 10 C 4.232908 1.083197 4.599831 2.672641 0.000000 11 C 3.702009 3.947818 5.306295 4.627649 2.865895 12 H 2.136397 5.581955 4.305100 4.999664 4.638809 13 H 1.087682 5.927376 2.465429 4.306857 5.318681 14 H 4.616038 3.711016 6.007220 4.919566 2.678304 15 O 4.634608 3.680903 5.850315 4.805632 2.827809 16 O 4.854860 3.143358 5.113275 3.820736 2.995138 17 S 4.878608 2.759446 5.543048 4.080091 2.275149 18 H 4.059543 5.007226 5.924079 5.568030 3.929911 19 H 4.931111 1.798804 5.554349 3.699685 1.084421 11 12 13 14 15 11 C 0.000000 12 H 2.671582 0.000000 13 H 4.599715 2.495227 0.000000 14 H 1.085914 3.719327 5.570033 0.000000 15 O 2.020734 4.003161 5.547978 2.147258 0.000000 16 O 4.111633 5.293429 5.726136 4.324985 2.624539 17 S 3.065427 4.869613 5.852051 3.053282 1.466957 18 H 1.084088 2.474524 4.781893 1.817112 2.443023 19 H 2.687434 4.932373 6.012437 2.101126 2.769703 16 17 18 19 16 O 0.000000 17 S 1.429240 0.000000 18 H 4.755120 3.757371 0.000000 19 H 3.626951 2.539081 3.715495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745952 0.8172026 0.6928357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7595793985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000219 -0.000118 -0.000107 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620013604117E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-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 -0.000291598 0.000483803 -0.000110647 2 6 0.000357695 0.000406891 0.000396048 3 6 -0.000604628 0.000239068 -0.001194847 4 6 -0.000141673 -0.001571715 -0.000674367 5 6 0.000832371 0.000042194 0.000465906 6 6 -0.000044191 -0.000356830 0.000291623 7 1 0.000120694 -0.000008052 -0.000212875 8 1 0.000006870 0.000008703 0.000014747 9 1 0.000005677 0.000023656 0.000013627 10 6 0.003631044 0.000086897 -0.003603531 11 6 0.005637927 -0.002414904 -0.003243105 12 1 0.000051732 -0.000007637 0.000027200 13 1 0.000005695 0.000036257 0.000029663 14 1 -0.000305861 0.000101023 0.000105883 15 8 -0.005962441 0.002991028 0.002946280 16 8 -0.000642860 0.000669210 0.000279462 17 16 -0.002921079 -0.000322453 0.004732813 18 1 0.000435123 -0.000272290 -0.000373124 19 1 -0.000170497 -0.000134850 0.000109244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962441 RMS 0.001710714 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 = 0.000004386 at pt 68 Maximum DWI gradient std dev = 0.039849729 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.53125 # 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 -2.558982 -1.157742 -0.211212 2 6 0 -1.466980 -1.388990 0.564391 3 6 0 -0.533338 -0.324380 0.890041 4 6 0 -0.801627 0.994815 0.365616 5 6 0 -1.969948 1.182292 -0.474842 6 6 0 -2.820013 0.156418 -0.743878 7 1 0 0.887835 -1.619275 1.858427 8 1 0 -3.260722 -1.956046 -0.454010 9 1 0 -1.255697 -2.381300 0.961014 10 6 0 0.671880 -0.610883 1.526095 11 6 0 0.141114 2.004181 0.509384 12 1 0 -2.144812 2.180178 -0.877399 13 1 0 -3.702912 0.293309 -1.364100 14 1 0 0.830683 2.056886 1.347391 15 8 0 1.678731 1.161039 -0.405798 16 8 0 1.770570 -1.366799 -1.136343 17 16 0 2.011595 -0.269519 -0.249999 18 1 0 0.078838 2.921054 -0.066650 19 1 0 1.193091 0.132138 2.120011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359229 0.000000 3 C 2.451629 1.452973 0.000000 4 C 2.838050 2.482888 1.444740 0.000000 5 C 2.427390 2.818595 2.489340 1.451376 0.000000 6 C 1.441835 2.435273 2.851270 2.451075 1.359194 7 H 4.046847 2.696797 2.152732 3.451989 4.632477 8 H 1.090265 2.139206 3.450714 3.927660 3.393479 9 H 2.137700 1.089325 2.181229 3.458153 3.907816 10 C 3.708876 2.470839 1.392551 2.469048 3.768087 11 C 4.219898 3.755343 2.453972 1.388614 2.469977 12 H 3.428856 3.908603 3.463164 2.180440 1.090140 13 H 2.177906 3.398323 3.938133 3.449853 2.141083 14 H 4.924724 4.215021 2.782112 2.180897 3.453835 15 O 4.834545 4.164063 2.962924 2.602862 3.649395 16 O 4.432222 3.657146 3.240503 3.801223 4.574596 17 S 4.656245 3.743919 2.789154 3.145113 4.243936 18 H 4.859585 4.622147 3.438438 2.161589 2.717984 19 H 4.601787 3.436534 2.168361 2.793029 4.223849 6 7 8 9 10 6 C 0.000000 7 H 4.865513 0.000000 8 H 2.177327 4.761439 0.000000 9 H 3.434204 2.445559 2.490634 0.000000 10 C 4.234955 1.083483 4.603871 2.677544 0.000000 11 C 3.708526 3.937885 5.308862 4.624661 2.855516 12 H 2.137598 5.578309 4.304981 4.997736 4.636869 13 H 1.087623 5.926012 2.466454 4.306802 5.320676 14 H 4.616575 3.711951 6.007350 4.919325 2.678459 15 O 4.621933 3.671836 5.840954 4.798667 2.808144 16 O 4.852595 3.132349 5.111427 3.819215 2.977769 17 S 4.875425 2.744109 5.539252 4.074477 2.250750 18 H 4.062657 4.997498 5.923581 5.563455 3.919581 19 H 4.930259 1.796957 5.551805 3.695566 1.084655 11 12 13 14 15 11 C 0.000000 12 H 2.679478 0.000000 13 H 4.605819 2.494961 0.000000 14 H 1.086525 3.717319 5.569189 0.000000 15 O 1.978058 3.985039 5.534743 2.143688 0.000000 16 O 4.089872 5.289454 5.724232 4.332890 2.632888 17 S 3.040571 4.865220 5.849238 3.059145 1.477013 18 H 1.084597 2.480087 4.784355 1.819771 2.402568 19 H 2.684272 4.931585 6.011310 2.105454 2.770234 16 17 18 19 16 O 0.000000 17 S 1.430986 0.000000 18 H 4.732007 3.734826 0.000000 19 H 3.630996 2.539335 3.714983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823129 0.8201318 0.6945674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0670443084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000158 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.745740840279E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-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 -0.000527935 0.000840028 -0.000223623 2 6 0.000575188 0.000757497 0.000704764 3 6 -0.001077878 0.000369483 -0.002068416 4 6 -0.000245632 -0.002674885 -0.001195421 5 6 0.001368662 0.000057508 0.000913285 6 6 -0.000095714 -0.000662512 0.000510224 7 1 0.000196222 -0.000001952 -0.000363070 8 1 0.000019318 0.000008037 0.000017455 9 1 0.000013842 0.000044939 0.000019416 10 6 0.006356300 0.000262418 -0.006485806 11 6 0.010198309 -0.004564944 -0.005954266 12 1 0.000087097 -0.000015587 0.000053221 13 1 0.000013986 0.000062186 0.000040334 14 1 -0.000486485 0.000188667 0.000277936 15 8 -0.010766713 0.005792954 0.005421903 16 8 -0.001154031 0.000964118 0.000419156 17 16 -0.004940615 -0.000771211 0.008330852 18 1 0.000758359 -0.000467499 -0.000660309 19 1 -0.000292281 -0.000189244 0.000242364 ------------------------------------------------------------------- Cartesian Forces: Max 0.010766713 RMS 0.003079592 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 = 0.000004737 at pt 68 Maximum DWI gradient std dev = 0.017456193 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.79689 # 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 -2.559927 -1.156199 -0.211607 2 6 0 -1.466048 -1.387559 0.565668 3 6 0 -0.535273 -0.323678 0.886222 4 6 0 -0.801920 0.989916 0.363417 5 6 0 -1.967553 1.182327 -0.473092 6 6 0 -2.820175 0.155218 -0.742919 7 1 0 0.891970 -1.619208 1.850526 8 1 0 -3.260246 -1.956013 -0.453705 9 1 0 -1.255351 -2.380242 0.961378 10 6 0 0.683669 -0.610353 1.513651 11 6 0 0.160257 1.995224 0.497750 12 1 0 -2.142923 2.179801 -0.876175 13 1 0 -3.702507 0.294699 -1.363300 14 1 0 0.822534 2.061357 1.357427 15 8 0 1.663365 1.169569 -0.397998 16 8 0 1.768917 -1.365630 -1.135837 17 16 0 2.008182 -0.270105 -0.244107 18 1 0 0.095755 2.910538 -0.081651 19 1 0 1.187253 0.129412 2.127025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361710 0.000000 3 C 2.448988 1.449462 0.000000 4 C 2.833205 2.476763 1.438734 0.000000 5 C 2.426517 2.816885 2.483387 1.447574 0.000000 6 C 1.438692 2.434383 2.846791 2.448276 1.361883 7 H 4.047513 2.695324 2.155297 3.447939 4.628679 8 H 1.090303 2.140422 3.447521 3.922952 3.394202 9 H 2.139180 1.089220 2.180279 3.452698 3.906000 10 C 3.714212 2.474672 1.400596 2.467969 3.766938 11 C 4.223038 3.754024 2.451933 1.398025 2.476068 12 H 3.427016 3.906805 3.458032 2.179611 1.090039 13 H 2.176463 3.398920 3.933715 3.446489 2.142527 14 H 4.924995 4.214203 2.784612 2.185153 3.450808 15 O 4.824949 4.154610 2.951782 2.586438 3.631717 16 O 4.431359 3.655215 3.237850 3.795466 4.570834 17 S 4.653368 3.738276 2.783824 3.139015 4.238922 18 H 4.858794 4.618645 3.434403 2.166263 2.719775 19 H 4.600364 3.432061 2.170709 2.794206 4.221615 6 7 8 9 10 6 C 0.000000 7 H 4.863596 0.000000 8 H 2.175914 4.760653 0.000000 9 H 3.432471 2.445556 2.490388 0.000000 10 C 4.237349 1.083819 4.608227 2.682781 0.000000 11 C 3.715892 3.928043 5.312003 4.622077 2.845179 12 H 2.139010 5.574760 4.304863 4.995836 4.635283 13 H 1.087583 5.924604 2.467521 4.306740 5.323016 14 H 4.616725 3.714099 6.007375 4.919580 2.679874 15 O 4.609774 3.664449 5.832179 4.792491 2.789682 16 O 4.850477 3.122770 5.109436 3.817583 2.961079 17 S 4.872652 2.730109 5.535571 4.068970 2.227064 18 H 4.065921 4.988573 5.923216 5.559294 3.909898 19 H 4.929171 1.794803 5.548821 3.690991 1.084932 11 12 13 14 15 11 C 0.000000 12 H 2.688192 0.000000 13 H 4.612618 2.494635 0.000000 14 H 1.087211 3.714423 5.567713 0.000000 15 O 1.934787 3.966996 5.521757 2.140981 0.000000 16 O 4.068381 5.285829 5.722317 4.342377 2.642495 17 S 3.016105 4.861401 5.846671 3.066984 1.488369 18 H 1.085203 2.485342 4.786652 1.822158 2.363990 19 H 2.681512 4.930859 6.009945 2.111330 2.772065 16 17 18 19 16 O 0.000000 17 S 1.432691 0.000000 18 H 4.711304 3.714870 0.000000 19 H 3.635897 2.540827 3.715410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895123 0.8228918 0.6961435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3518052928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 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) = -0.953923668624E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000876831 0.001311303 -0.000408957 2 6 0.000864567 0.001198895 0.001128436 3 6 -0.001797714 0.000460016 -0.003162471 4 6 -0.000517783 -0.004027433 -0.001887487 5 6 0.002006976 0.000125942 0.001541898 6 6 -0.000188428 -0.001133464 0.000784985 7 1 0.000262687 0.000007540 -0.000512709 8 1 0.000039133 0.000003013 0.000014838 9 1 0.000024228 0.000068123 0.000020695 10 6 0.009673544 0.000504112 -0.009863829 11 6 0.016023815 -0.007221988 -0.009323883 12 1 0.000126916 -0.000026898 0.000080845 13 1 0.000029016 0.000091039 0.000043652 14 1 -0.000748812 0.000339103 0.000496331 15 8 -0.016676429 0.009800058 0.008448633 16 8 -0.001783625 0.001165464 0.000539104 17 16 -0.007087389 -0.001726867 0.012580013 18 1 0.001090290 -0.000676186 -0.000948913 19 1 -0.000464161 -0.000261772 0.000428817 ------------------------------------------------------------------- Cartesian Forces: Max 0.016676429 RMS 0.004777657 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 = 0.000003866 at pt 69 Maximum DWI gradient std dev = 0.009343696 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.06255 # 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 -2.561001 -1.154596 -0.212116 2 6 0 -1.465048 -1.386103 0.567043 3 6 0 -0.537528 -0.323121 0.882368 4 6 0 -0.802574 0.985016 0.361115 5 6 0 -1.965197 1.182482 -0.471164 6 6 0 -2.820412 0.153807 -0.741958 7 1 0 0.895527 -1.619057 1.843421 8 1 0 -3.259659 -1.956082 -0.453565 9 1 0 -1.255009 -2.379272 0.961610 10 6 0 0.695342 -0.609752 1.501664 11 6 0 0.179799 1.986316 0.486155 12 1 0 -2.141166 2.179411 -0.875038 13 1 0 -3.702002 0.295997 -1.362754 14 1 0 0.813231 2.066708 1.367101 15 8 0 1.648092 1.178870 -0.390245 16 8 0 1.767278 -1.364702 -1.135397 17 16 0 2.005048 -0.270986 -0.238401 18 1 0 0.111097 2.900975 -0.095131 19 1 0 1.180881 0.126462 2.134231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364476 0.000000 3 C 2.446158 1.445564 0.000000 4 C 2.828179 2.470522 1.432891 0.000000 5 C 2.425701 2.815253 2.477323 1.443390 0.000000 6 C 1.435251 2.433478 2.842087 2.445271 1.364879 7 H 4.048277 2.693645 2.157944 3.444122 4.624897 8 H 1.090322 2.141762 3.444021 3.918039 3.395075 9 H 2.140812 1.089121 2.179178 3.447277 3.904267 10 C 3.719901 2.478613 1.409131 2.467364 3.765982 11 C 4.226689 3.753035 2.450519 1.408295 2.482663 12 H 3.425104 3.905076 3.452940 2.178642 1.089930 13 H 2.174873 3.399638 3.929094 3.442841 2.144127 14 H 4.925055 4.213377 2.787615 2.189267 3.446844 15 O 4.815938 4.145736 2.941506 2.570581 3.614197 16 O 4.430642 3.653313 3.235490 3.790100 4.567354 17 S 4.650834 3.732799 2.779125 3.133640 4.234335 18 H 4.858133 4.615381 3.430891 2.171142 2.721326 19 H 4.598710 3.427079 2.173065 2.795559 4.219131 6 7 8 9 10 6 C 0.000000 7 H 4.861629 0.000000 8 H 2.174337 4.759759 0.000000 9 H 3.430615 2.445470 2.490067 0.000000 10 C 4.239975 1.084237 4.612760 2.688257 0.000000 11 C 3.723925 3.918310 5.315586 4.619858 2.834892 12 H 2.140598 5.571345 4.304762 4.994010 4.633996 13 H 1.087569 5.923197 2.468634 4.306681 5.325589 14 H 4.616349 3.717327 6.007171 4.920241 2.682432 15 O 4.598042 3.658416 5.823913 4.787053 2.772403 16 O 4.848460 3.114161 5.107321 3.815889 2.945011 17 S 4.870224 2.717041 5.531997 4.063603 2.204069 18 H 4.069283 4.980363 5.922962 5.555534 3.900808 19 H 4.927835 1.792438 5.545455 3.686095 1.085311 11 12 13 14 15 11 C 0.000000 12 H 2.697593 0.000000 13 H 4.619959 2.494259 0.000000 14 H 1.088009 3.710572 5.565506 0.000000 15 O 1.891014 3.948998 5.508970 2.138577 0.000000 16 O 4.047079 5.282467 5.720370 4.352847 2.653152 17 S 2.991978 4.858070 5.844319 3.076179 1.500852 18 H 1.085917 2.490300 4.788789 1.824039 2.327036 19 H 2.679063 4.930141 6.008343 2.118539 2.774676 16 17 18 19 16 O 0.000000 17 S 1.434347 0.000000 18 H 4.692664 3.697150 0.000000 19 H 3.641140 2.542951 3.716506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962440 0.8255113 0.6975828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6188068687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.125851506688E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-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 -0.001315920 0.001844347 -0.000634987 2 6 0.001195165 0.001665672 0.001632948 3 6 -0.002619245 0.000381707 -0.004344113 4 6 -0.000875950 -0.005392881 -0.002757421 5 6 0.002681909 0.000264285 0.002288263 6 6 -0.000313976 -0.001712789 0.001100940 7 1 0.000328124 0.000014910 -0.000663861 8 1 0.000063729 -0.000006050 0.000007877 9 1 0.000032250 0.000088152 0.000018063 10 6 0.013202962 0.000757026 -0.013392966 11 6 0.022573119 -0.010181879 -0.013062074 12 1 0.000166949 -0.000038779 0.000106295 13 1 0.000049817 0.000121283 0.000039696 14 1 -0.001067224 0.000533922 0.000704177 15 8 -0.023179605 0.014677477 0.011747684 16 8 -0.002491671 0.001309611 0.000654867 17 16 -0.009172259 -0.003104321 0.017142528 18 1 0.001397331 -0.000872051 -0.001208404 19 1 -0.000655504 -0.000349643 0.000620487 ------------------------------------------------------------------- Cartesian Forces: Max 0.023179605 RMS 0.006655620 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 = 0.000001583 at pt 71 Maximum DWI gradient std dev = 0.005955057 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32822 # 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 -2.562179 -1.152969 -0.212684 2 6 0 -1.464018 -1.384659 0.568491 3 6 0 -0.539883 -0.322836 0.878550 4 6 0 -0.803386 0.980300 0.358652 5 6 0 -1.962893 1.182746 -0.469115 6 6 0 -2.820701 0.152267 -0.740984 7 1 0 0.898821 -1.618908 1.836705 8 1 0 -3.258993 -1.956229 -0.453538 9 1 0 -1.254714 -2.378405 0.961750 10 6 0 0.706800 -0.609128 1.490037 11 6 0 0.199606 1.977355 0.474554 12 1 0 -2.139507 2.179031 -0.873982 13 1 0 -3.701416 0.297242 -1.362404 14 1 0 0.803085 2.072664 1.375981 15 8 0 1.632860 1.188798 -0.382528 16 8 0 1.765630 -1.363921 -1.134993 17 16 0 2.002124 -0.272092 -0.232805 18 1 0 0.125166 2.892173 -0.107353 19 1 0 1.174326 0.123315 2.141188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367433 0.000000 3 C 2.443275 1.441399 0.000000 4 C 2.823228 2.464447 1.427548 0.000000 5 C 2.424967 2.813729 2.471424 1.438972 0.000000 6 C 1.431634 2.432582 2.837384 2.442212 1.368077 7 H 4.049150 2.691885 2.160493 3.440644 4.621199 8 H 1.090315 2.143169 3.440348 3.913165 3.396069 9 H 2.142535 1.089033 2.177905 3.442140 3.902652 10 C 3.725754 2.482569 1.417779 2.467179 3.765149 11 C 4.230683 3.752281 2.449681 1.418994 2.489642 12 H 3.423184 3.903447 3.448116 2.177513 1.089813 13 H 2.173207 3.400455 3.924495 3.439067 2.145820 14 H 4.924791 4.212467 2.790954 2.192935 3.441942 15 O 4.807397 4.137363 2.931922 2.555017 3.596800 16 O 4.430021 3.651427 3.233204 3.784995 4.564076 17 S 4.648571 3.727468 2.774794 3.128768 4.230101 18 H 4.857581 4.612327 3.427912 2.175920 2.722683 19 H 4.596856 3.421728 2.175274 2.796999 4.216423 6 7 8 9 10 6 C 0.000000 7 H 4.859669 0.000000 8 H 2.172667 4.758825 0.000000 9 H 3.428691 2.445423 2.489660 0.000000 10 C 4.242693 1.084761 4.617324 2.693876 0.000000 11 C 3.732390 3.908640 5.319431 4.617906 2.824596 12 H 2.142308 5.568088 4.304695 4.992294 4.632913 13 H 1.087584 5.921833 2.469799 4.306638 5.328254 14 H 4.615332 3.721443 6.006630 4.921194 2.685943 15 O 4.586621 3.653358 5.816052 4.782270 2.756197 16 O 4.846494 3.106021 5.105101 3.814183 2.929439 17 S 4.868055 2.704452 5.528507 4.058388 2.181659 18 H 4.072678 4.972701 5.922785 5.552121 3.892179 19 H 4.926256 1.789959 5.541789 3.681021 1.085841 11 12 13 14 15 11 C 0.000000 12 H 2.707521 0.000000 13 H 4.627652 2.493841 0.000000 14 H 1.088963 3.705738 5.562499 0.000000 15 O 1.846789 3.931009 5.496319 2.135907 0.000000 16 O 4.025817 5.279273 5.718372 4.363668 2.664621 17 S 2.968070 4.855122 5.842131 3.086060 1.514256 18 H 1.086761 2.495002 4.790777 1.825225 2.291363 19 H 2.676792 4.929372 6.006519 2.126812 2.777527 16 17 18 19 16 O 0.000000 17 S 1.435954 0.000000 18 H 4.675628 3.681206 0.000000 19 H 3.646214 2.545081 3.717963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026056 0.8280303 0.6989132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8747435228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166273641690E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-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 -0.001779923 0.002341350 -0.000836977 2 6 0.001494907 0.002066395 0.002143020 3 6 -0.003276582 0.000036554 -0.005418777 4 6 -0.001123552 -0.006453273 -0.003755576 5 6 0.003284846 0.000458723 0.003035166 6 6 -0.000448142 -0.002271931 0.001428843 7 1 0.000403148 0.000015601 -0.000821331 8 1 0.000088348 -0.000017607 -0.000000873 9 1 0.000032861 0.000100355 0.000013989 10 6 0.016409554 0.000963395 -0.016679542 11 6 0.028941968 -0.013170134 -0.016732158 12 1 0.000202027 -0.000047517 0.000127164 13 1 0.000073568 0.000151139 0.000031237 14 1 -0.001388004 0.000733047 0.000834733 15 8 -0.029489649 0.019742353 0.014913419 16 8 -0.003218443 0.001462994 0.000784044 17 16 -0.011033047 -0.004634220 0.021588582 18 1 0.001647664 -0.001034153 -0.001413033 19 1 -0.000821551 -0.000443071 0.000758068 ------------------------------------------------------------------- Cartesian Forces: Max 0.029489649 RMS 0.008481319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003286 at pt 27 Maximum DWI gradient std dev = 0.004628513 at pt 12 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.59391 # 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 -2.563431 -1.151354 -0.213260 2 6 0 -1.463000 -1.383264 0.569985 3 6 0 -0.542134 -0.322907 0.874816 4 6 0 -0.804152 0.975911 0.355987 5 6 0 -1.960662 1.183103 -0.466992 6 6 0 -2.821021 0.150683 -0.739985 7 1 0 0.902131 -1.618822 1.830016 8 1 0 -3.258280 -1.956432 -0.453581 9 1 0 -1.254508 -2.377652 0.961839 10 6 0 0.717981 -0.608516 1.478640 11 6 0 0.219548 1.968232 0.462899 12 1 0 -2.137923 2.178680 -0.872987 13 1 0 -3.700765 0.298475 -1.362189 14 1 0 0.792416 2.078956 1.383715 15 8 0 1.617625 1.199214 -0.374836 16 8 0 1.763949 -1.363191 -1.134594 17 16 0 1.999332 -0.273350 -0.227234 18 1 0 0.138237 2.883936 -0.118582 19 1 0 1.167894 0.120000 2.147530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370475 0.000000 3 C 2.440466 1.437106 0.000000 4 C 2.818574 2.458777 1.422942 0.000000 5 C 2.424335 2.812335 2.465914 1.434482 0.000000 6 C 1.427968 2.431714 2.832877 2.439245 1.371362 7 H 4.050138 2.690169 2.162800 3.437558 4.617641 8 H 1.090284 2.144583 3.436639 3.908552 3.397156 9 H 2.144282 1.088956 2.176471 3.437479 3.901177 10 C 3.731604 2.486477 1.426207 2.467316 3.764374 11 C 4.234853 3.751661 2.449317 1.429718 2.496886 12 H 3.421319 3.901940 3.443732 2.176229 1.089692 13 H 2.171536 3.401343 3.920109 3.435318 2.147534 14 H 4.924118 4.211416 2.794449 2.195897 3.436147 15 O 4.799220 4.129423 2.922848 2.539482 3.579510 16 O 4.429441 3.649546 3.230780 3.779996 4.560924 17 S 4.646493 3.722259 2.770563 3.124152 4.226144 18 H 4.857112 4.609456 3.425432 2.180337 2.723895 19 H 4.594830 3.416147 2.177192 2.798424 4.213523 6 7 8 9 10 6 C 0.000000 7 H 4.857768 0.000000 8 H 2.170980 4.757921 0.000000 9 H 3.426754 2.445535 2.489165 0.000000 10 C 4.245376 1.085400 4.621797 2.699562 0.000000 11 C 3.741053 3.898960 5.323364 4.616112 2.814214 12 H 2.144082 5.564995 4.304678 4.990708 4.631933 13 H 1.087625 5.920544 2.471025 4.306615 5.330878 14 H 4.613596 3.726229 6.005676 4.922319 2.690178 15 O 4.575405 3.648922 5.808507 4.778056 2.740917 16 O 4.844531 3.097900 5.102792 3.812511 2.914202 17 S 4.866059 2.691918 5.525077 4.053327 2.159677 18 H 4.076030 4.965420 5.922644 5.548996 3.883869 19 H 4.924442 1.787441 5.537903 3.675889 1.086541 11 12 13 14 15 11 C 0.000000 12 H 2.717820 0.000000 13 H 4.635503 2.493384 0.000000 14 H 1.090110 3.699937 5.558666 0.000000 15 O 1.802168 3.913010 5.483746 2.132467 0.000000 16 O 4.004440 5.276163 5.716295 4.374258 2.676670 17 S 2.944250 4.852456 5.840053 3.095989 1.528376 18 H 1.087770 2.499483 4.792609 1.825607 2.256666 19 H 2.674567 4.928500 6.004483 2.135862 2.780161 16 17 18 19 16 O 0.000000 17 S 1.437519 0.000000 18 H 4.659754 3.666597 0.000000 19 H 3.650681 2.546668 3.719516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087148 0.8304904 0.7001642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1265110219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215683906605E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-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 -0.002192979 0.002710420 -0.000950533 2 6 0.001689747 0.002322004 0.002578096 3 6 -0.003542056 -0.000570345 -0.006239067 4 6 -0.001072404 -0.006999330 -0.004790097 5 6 0.003719240 0.000674951 0.003663360 6 6 -0.000563645 -0.002677182 0.001738469 7 1 0.000493662 0.000007056 -0.000985044 8 1 0.000107843 -0.000029297 -0.000008245 9 1 0.000022807 0.000102352 0.000011831 10 6 0.018852929 0.001078263 -0.019416021 11 6 0.034211058 -0.015885588 -0.019894411 12 1 0.000227893 -0.000050131 0.000143258 13 1 0.000096567 0.000178962 0.000022617 14 1 -0.001652877 0.000894156 0.000845004 15 8 -0.034805677 0.024239138 0.017538674 16 8 -0.003905602 0.001694310 0.000941804 17 16 -0.012578479 -0.006010534 0.025546259 18 1 0.001816578 -0.001149129 -0.001547621 19 1 -0.000924606 -0.000530076 0.000801667 ------------------------------------------------------------------- Cartesian Forces: Max 0.034805677 RMS 0.010026371 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 = 0.000005431 at pt 28 Maximum DWI gradient std dev = 0.003867068 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.85961 # 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 -2.564734 -1.149780 -0.213796 2 6 0 -1.462033 -1.381948 0.571504 3 6 0 -0.544124 -0.323364 0.871174 4 6 0 -0.804701 0.971918 0.353087 5 6 0 -1.958519 1.183536 -0.464832 6 6 0 -2.821358 0.149128 -0.738947 7 1 0 0.905677 -1.618842 1.823068 8 1 0 -3.257551 -1.956674 -0.453655 9 1 0 -1.254429 -2.377015 0.961919 10 6 0 0.728867 -0.607946 1.467339 11 6 0 0.239495 1.958876 0.451157 12 1 0 -2.136399 2.178380 -0.872021 13 1 0 -3.700062 0.299727 -1.362051 14 1 0 0.781515 2.085346 1.390058 15 8 0 1.602378 1.209991 -0.367171 16 8 0 1.762206 -1.362431 -1.134170 17 16 0 1.996602 -0.274705 -0.221604 18 1 0 0.150492 2.876121 -0.129039 19 1 0 1.161816 0.116533 2.152999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373516 0.000000 3 C 2.437824 1.432814 0.000000 4 C 2.814370 2.453666 1.419180 0.000000 5 C 2.423815 2.811084 2.460929 1.430060 0.000000 6 C 1.424361 2.430893 2.828698 2.436478 1.374637 7 H 4.051245 2.688603 2.164784 3.434862 4.614264 8 H 1.090232 2.145960 3.433010 3.904351 3.398312 9 H 2.145998 1.088891 2.174914 3.433408 3.899857 10 C 3.737326 2.490310 1.434192 2.467663 3.763607 11 C 4.239057 3.751104 2.449305 1.440155 2.504287 12 H 3.419559 3.900572 3.439883 2.174824 1.089568 13 H 2.169915 3.402270 3.916054 3.431713 2.149207 14 H 4.922984 4.210186 2.797936 2.197979 3.429529 15 O 4.791332 4.121877 2.914129 2.523782 3.562334 16 O 4.428851 3.647660 3.228037 3.774934 4.557823 17 S 4.644524 3.717144 2.766193 3.119557 4.222394 18 H 4.856698 4.606750 3.423394 2.184222 2.724983 19 H 4.592651 3.410448 2.178719 2.799742 4.210467 6 7 8 9 10 6 C 0.000000 7 H 4.855969 0.000000 8 H 2.169345 4.757107 0.000000 9 H 3.424852 2.445908 2.488581 0.000000 10 C 4.247936 1.086148 4.626102 2.705277 0.000000 11 C 3.749714 3.889217 5.327245 4.614395 2.803691 12 H 2.145865 5.562071 4.304727 4.989272 4.630979 13 H 1.087686 5.919352 2.472316 4.306612 5.333361 14 H 4.611106 3.731478 6.004270 4.923519 2.694914 15 O 4.564327 3.644838 5.801220 4.774353 2.726416 16 O 4.842527 3.089441 5.100410 3.810914 2.899118 17 S 4.864156 2.679087 5.521683 4.048412 2.137926 18 H 4.079261 4.958399 5.922503 5.546119 3.875779 19 H 4.922407 1.784934 5.533863 3.670789 1.087402 11 12 13 14 15 11 C 0.000000 12 H 2.728343 0.000000 13 H 4.643340 2.492891 0.000000 14 H 1.091475 3.693221 5.554014 0.000000 15 O 1.757253 3.895010 5.471219 2.127890 0.000000 16 O 3.982836 5.273062 5.714111 4.384136 2.689086 17 S 2.920431 4.849986 5.838028 3.105436 1.543025 18 H 1.088985 2.503745 4.794256 1.825150 2.222762 19 H 2.672297 4.927493 6.002249 2.145445 2.782266 16 17 18 19 16 O 0.000000 17 S 1.439050 0.000000 18 H 4.644699 3.652998 0.000000 19 H 3.654214 2.547288 3.720995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146857 0.8329280 0.7013615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3800434648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 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) = -0.272046073719E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 -0.002502091 0.002904578 -0.000939542 2 6 0.001740485 0.002394262 0.002885887 3 6 -0.003335177 -0.001336593 -0.006764700 4 6 -0.000646284 -0.007022007 -0.005764027 5 6 0.003942078 0.000877601 0.004097155 6 6 -0.000642459 -0.002849438 0.002010202 7 1 0.000597265 -0.000011545 -0.001147805 8 1 0.000118411 -0.000038584 -0.000011623 9 1 0.000001547 0.000094436 0.000014459 10 6 0.020337930 0.001075570 -0.021444841 11 6 0.037723065 -0.018035128 -0.022214829 12 1 0.000242388 -0.000045561 0.000156111 13 1 0.000115414 0.000203585 0.000017943 14 1 -0.001821127 0.000989820 0.000732493 15 8 -0.038519017 0.027586659 0.019311098 16 8 -0.004514050 0.002046285 0.001135400 17 16 -0.013778932 -0.007023181 0.028790977 18 1 0.001888842 -0.001209354 -0.001609090 19 1 -0.000948286 -0.000601404 0.000744733 ------------------------------------------------------------------- Cartesian Forces: Max 0.038519017 RMS 0.011132492 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 = 0.000006593 at pt 28 Maximum DWI gradient std dev = 0.003247837 at pt 24 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.12531 # 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 -2.566072 -1.148266 -0.214255 2 6 0 -1.461145 -1.380734 0.573036 3 6 0 -0.545748 -0.324208 0.867595 4 6 0 -0.804901 0.968320 0.349921 5 6 0 -1.956467 1.184033 -0.462659 6 6 0 -2.821700 0.147659 -0.737855 7 1 0 0.909628 -1.619008 1.815641 8 1 0 -3.256839 -1.956938 -0.453728 9 1 0 -1.254515 -2.376498 0.962031 10 6 0 0.739493 -0.607446 1.455989 11 6 0 0.259315 1.949270 0.439316 12 1 0 -2.134928 2.178147 -0.871048 13 1 0 -3.699318 0.301030 -1.361936 14 1 0 0.770615 2.091653 1.394870 15 8 0 1.587144 1.221019 -0.359561 16 8 0 1.760371 -1.361562 -1.133694 17 16 0 1.993867 -0.276117 -0.215825 18 1 0 0.162010 2.868649 -0.138895 19 1 0 1.156249 0.112910 2.157435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376493 0.000000 3 C 2.435401 1.428623 0.000000 4 C 2.810686 2.449182 1.416254 0.000000 5 C 2.423415 2.809989 2.456520 1.425806 0.000000 6 C 1.420888 2.430130 2.824904 2.433972 1.377836 7 H 4.052476 2.687267 2.166430 3.432523 4.611094 8 H 1.090163 2.147271 3.429535 3.900639 3.399521 9 H 2.147646 1.088834 2.173284 3.429962 3.898700 10 C 3.742855 2.494070 1.441623 2.468113 3.762820 11 C 4.243193 3.750571 2.449540 1.450106 2.511739 12 H 3.417936 3.899358 3.436590 2.173342 1.089446 13 H 2.168381 3.403215 3.912382 3.428321 2.150797 14 H 4.921366 4.208757 2.801288 2.199101 3.422158 15 O 4.783705 4.114720 2.905661 2.507808 3.545304 16 O 4.428202 3.645745 3.224817 3.769627 4.554693 17 S 4.642595 3.712087 2.761477 3.114771 4.218780 18 H 4.856306 4.604208 3.421736 2.187489 2.725930 19 H 4.590333 3.404709 2.179806 2.800883 4.207279 6 7 8 9 10 6 C 0.000000 7 H 4.854303 0.000000 8 H 2.167811 4.756435 0.000000 9 H 3.423018 2.446621 2.487911 0.000000 10 C 4.250321 1.086992 4.630207 2.711016 0.000000 11 C 3.758215 3.879405 5.330977 4.612719 2.793026 12 H 2.147621 5.559317 4.304854 4.987995 4.630003 13 H 1.087757 5.918271 2.473671 4.306628 5.335643 14 H 4.607858 3.737028 6.002398 4.924721 2.699970 15 O 4.553363 3.640918 5.794174 4.771138 2.712567 16 O 4.840435 3.080360 5.097962 3.809422 2.883981 17 S 4.862282 2.665668 5.518303 4.043628 2.116175 18 H 4.082286 4.951587 5.922325 5.543478 3.867865 19 H 4.920162 1.782466 5.529718 3.665778 1.088405 11 12 13 14 15 11 C 0.000000 12 H 2.738948 0.000000 13 H 4.651019 2.492360 0.000000 14 H 1.093062 3.685654 5.548569 0.000000 15 O 1.712216 3.877052 5.458739 2.121969 0.000000 16 O 3.960952 5.269903 5.711787 4.392943 2.701670 17 S 2.896589 4.847647 5.836012 3.114004 1.558044 18 H 1.090438 2.507740 4.795660 1.823886 2.189609 19 H 2.669952 4.926333 5.999825 2.155375 2.783675 16 17 18 19 16 O 0.000000 17 S 1.440554 0.000000 18 H 4.630235 3.640216 0.000000 19 H 3.656579 2.546627 3.722330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206223 0.8353740 0.7025246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6400188831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332694442571E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-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 -0.002686314 0.002924201 -0.000799331 2 6 0.001648643 0.002286084 0.003049183 3 6 -0.002709986 -0.002127617 -0.007040731 4 6 0.000107634 -0.006656760 -0.006603260 5 6 0.003963084 0.001041142 0.004312300 6 6 -0.000679132 -0.002774751 0.002236962 7 1 0.000704999 -0.000039504 -0.001298402 8 1 0.000117987 -0.000043328 -0.000009356 9 1 -0.000029229 0.000078831 0.000023606 10 6 0.020883323 0.000945355 -0.022730489 11 6 0.039122053 -0.019350305 -0.023479864 12 1 0.000245271 -0.000034421 0.000167913 13 1 0.000127768 0.000224188 0.000020197 14 1 -0.001877223 0.001012161 0.000527291 15 8 -0.040247372 0.029442998 0.020025850 16 8 -0.005027506 0.002528402 0.001362609 17 16 -0.014625658 -0.007593242 0.031231723 18 1 0.001857864 -0.001210610 -0.001602434 19 1 -0.000896207 -0.000652823 0.000606231 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247372 RMS 0.011717497 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 = 0.000007094 at pt 19 Maximum DWI gradient std dev = 0.002860684 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.39100 # 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 -2.567442 -1.146814 -0.214603 2 6 0 -1.460353 -1.379640 0.574581 3 6 0 -0.546932 -0.325422 0.864009 4 6 0 -0.804655 0.965061 0.346445 5 6 0 -1.954495 1.184588 -0.460480 6 6 0 -2.822042 0.146318 -0.736684 7 1 0 0.914123 -1.619364 1.807533 8 1 0 -3.256177 -1.957203 -0.453764 9 1 0 -1.254801 -2.376101 0.962218 10 6 0 0.749943 -0.607052 1.444424 11 6 0 0.278851 1.939458 0.427389 12 1 0 -2.133500 2.178000 -0.870021 13 1 0 -3.698545 0.302414 -1.361788 14 1 0 0.759879 2.097755 1.398101 15 8 0 1.571994 1.232203 -0.352062 16 8 0 1.758400 -1.360508 -1.133138 17 16 0 1.991067 -0.277565 -0.209789 18 1 0 0.172785 2.861492 -0.148292 19 1 0 1.151297 0.109100 2.160748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379371 0.000000 3 C 2.433218 1.424599 0.000000 4 C 2.807528 2.445324 1.414086 0.000000 5 C 2.423138 2.809056 2.452679 1.421778 0.000000 6 C 1.417597 2.429437 2.821503 2.431740 1.380917 7 H 4.053842 2.686220 2.167765 3.430485 4.608145 8 H 1.090084 2.148501 3.426258 3.897425 3.400776 9 H 2.149204 1.088782 2.171637 3.427123 3.897710 10 C 3.748167 2.497785 1.448476 2.468576 3.761996 11 C 4.247189 3.750055 2.449946 1.459447 2.519121 12 H 3.416471 3.898308 3.433829 2.171829 1.089328 13 H 2.166954 3.404165 3.909094 3.425166 2.152278 14 H 4.919259 4.207124 2.804424 2.199259 3.414092 15 O 4.776353 4.107983 2.897390 2.491533 3.528476 16 O 4.427446 3.643768 3.220956 3.763866 4.551437 17 S 4.640649 3.707035 2.756224 3.109594 4.215234 18 H 4.855900 4.601836 3.420405 2.190116 2.726681 19 H 4.587879 3.398969 2.180442 2.801805 4.203981 6 7 8 9 10 6 C 0.000000 7 H 4.852793 0.000000 8 H 2.166407 4.755944 0.000000 9 H 3.421273 2.447742 2.487164 0.000000 10 C 4.252514 1.087925 4.634115 2.716810 0.000000 11 C 3.766424 3.869572 5.334493 4.611093 2.782265 12 H 2.149326 5.556733 4.305065 4.986888 4.628975 13 H 1.087832 5.917308 2.475089 4.306661 5.337696 14 H 4.603865 3.742780 6.000066 4.925882 2.705221 15 O 4.542535 3.637043 5.787390 4.768434 2.699256 16 O 4.838197 3.070400 5.095447 3.808061 2.868538 17 S 4.860382 2.651381 5.514914 4.038950 2.094128 18 H 4.085017 4.944988 5.922071 5.541085 3.860136 19 H 4.917715 1.780057 5.525497 3.660876 1.089532 11 12 13 14 15 11 C 0.000000 12 H 2.749475 0.000000 13 H 4.658406 2.491792 0.000000 14 H 1.094864 3.677290 5.542363 0.000000 15 O 1.667325 3.859209 5.446341 2.114658 0.000000 16 O 3.938793 5.266608 5.709277 4.400432 2.714218 17 S 2.872781 4.845385 5.833967 3.121422 1.573297 18 H 1.092156 2.511375 4.796734 1.821896 2.157288 19 H 2.667566 4.925018 5.997216 2.165545 2.784342 16 17 18 19 16 O 0.000000 17 S 1.442038 0.000000 18 H 4.616209 3.628169 0.000000 19 H 3.657596 2.544439 3.723549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266219 0.8378566 0.7036679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9100800044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 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) = -0.394683614265E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-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 -0.002747579 0.002797920 -0.000544203 2 6 0.001440851 0.002025255 0.003073171 3 6 -0.001784996 -0.002831743 -0.007145653 4 6 0.001065999 -0.006082645 -0.007261181 5 6 0.003818236 0.001149343 0.004317463 6 6 -0.000676440 -0.002481894 0.002419816 7 1 0.000805018 -0.000076031 -0.001424969 8 1 0.000105799 -0.000041938 -0.000000442 9 1 -0.000066587 0.000058365 0.000040143 10 6 0.020611028 0.000688837 -0.023296602 11 6 0.038254889 -0.019593485 -0.023558309 12 1 0.000237381 -0.000018153 0.000180743 13 1 0.000132071 0.000240244 0.000031169 14 1 -0.001826200 0.000968118 0.000274728 15 8 -0.039767841 0.029646473 0.019552088 16 8 -0.005446421 0.003125379 0.001613245 17 16 -0.015095290 -0.007738573 0.032848991 18 1 0.001723747 -0.001150790 -0.001535824 19 1 -0.000783666 -0.000684681 0.000415626 ------------------------------------------------------------------- Cartesian Forces: Max 0.039767841 RMS 0.011749164 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= -0.0024158343 Current lowest Hessian eigenvalue = 0.0002555827 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007309 at pt 19 Maximum DWI gradient std dev = 0.002621450 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65670 # 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 -2.568852 -1.145420 -0.214803 2 6 0 -1.459671 -1.378683 0.576147 3 6 0 -0.547613 -0.327004 0.860303 4 6 0 -0.803879 0.962042 0.342586 5 6 0 -1.952581 1.185197 -0.458290 6 6 0 -2.822382 0.145140 -0.735398 7 1 0 0.919304 -1.619976 1.798517 8 1 0 -3.255607 -1.957442 -0.453724 9 1 0 -1.255336 -2.375825 0.962535 10 6 0 0.760354 -0.606807 1.432424 11 6 0 0.297897 1.929555 0.415411 12 1 0 -2.132109 2.177959 -0.868878 13 1 0 -3.697755 0.303921 -1.361541 14 1 0 0.749395 2.103588 1.399766 15 8 0 1.557049 1.243450 -0.344777 16 8 0 1.756230 -1.359176 -1.132467 17 16 0 1.988139 -0.279044 -0.203353 18 1 0 0.182733 2.854672 -0.157357 19 1 0 1.147031 0.105028 2.162878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382134 0.000000 3 C 2.431268 1.420783 0.000000 4 C 2.804854 2.442050 1.412566 0.000000 5 C 2.422983 2.808291 2.449362 1.417997 0.000000 6 C 1.414511 2.428821 2.818467 2.429760 1.383857 7 H 4.055354 2.685505 2.168841 3.428690 4.605421 8 H 1.089998 2.149647 3.423190 3.894672 3.402070 9 H 2.150662 1.088734 2.170021 3.424837 3.896893 10 C 3.753275 2.501503 1.454782 2.468980 3.761129 11 C 4.250987 3.749576 2.450485 1.468093 2.526277 12 H 3.415173 3.897432 3.431550 2.170321 1.089216 13 H 2.165645 3.405115 3.906156 3.422235 2.153635 14 H 4.916670 4.205298 2.807317 2.198503 3.405362 15 O 4.769344 4.101742 2.889316 2.475003 3.511948 16 O 4.426526 3.641671 3.216241 3.757392 4.547925 17 S 4.638631 3.701921 2.750218 3.103821 4.211682 18 H 4.855436 4.599654 3.419372 2.192121 2.727137 19 H 4.585278 3.393230 2.180636 2.802497 4.200581 6 7 8 9 10 6 C 0.000000 7 H 4.851452 0.000000 8 H 2.165151 4.755666 0.000000 9 H 3.419632 2.449333 2.486346 0.000000 10 C 4.254513 1.088945 4.637857 2.722724 0.000000 11 C 3.774207 3.859832 5.337746 4.609575 2.771519 12 H 2.150964 5.554317 4.305363 4.985956 4.627878 13 H 1.087908 5.916468 2.476569 4.306714 5.339514 14 H 4.599134 3.748706 5.997285 4.926993 2.710614 15 O 4.531919 3.633131 5.780938 4.766312 2.686376 16 O 4.835734 3.059270 5.092850 3.806855 2.852454 17 S 4.858407 2.635904 5.511495 4.034342 2.071388 18 H 4.087348 4.938670 5.921694 5.538981 3.852647 19 H 4.915064 1.777712 5.521197 3.656067 1.090776 11 12 13 14 15 11 C 0.000000 12 H 2.759715 0.000000 13 H 4.665349 2.491182 0.000000 14 H 1.096855 3.668152 5.535410 0.000000 15 O 1.622988 3.841597 5.434104 2.106079 0.000000 16 O 3.916429 5.263077 5.706516 4.406433 2.726498 17 S 2.849157 4.843163 5.831864 3.127524 1.588656 18 H 1.094152 2.514497 4.797351 1.819304 2.126007 19 H 2.665252 4.923550 5.994418 2.175935 2.784323 16 17 18 19 16 O 0.000000 17 S 1.443510 0.000000 18 H 4.602526 3.616874 0.000000 19 H 3.657092 2.540477 3.724769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327855 0.8404051 0.7048012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1931582431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 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) = -0.454988989107E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.37D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-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 -0.002698619 0.002563477 -0.000194914 2 6 0.001152988 0.001647838 0.002971020 3 6 -0.000686373 -0.003380654 -0.007153732 4 6 0.002077475 -0.005454032 -0.007708258 5 6 0.003545248 0.001191338 0.004132477 6 6 -0.000642266 -0.002017907 0.002561990 7 1 0.000884760 -0.000120337 -0.001516633 8 1 0.000081647 -0.000033197 0.000016077 9 1 -0.000107224 0.000035894 0.000064268 10 6 0.019652961 0.000312495 -0.023171469 11 6 0.035080936 -0.018567423 -0.022368912 12 1 0.000219741 0.000001672 0.000196205 13 1 0.000127124 0.000251248 0.000051932 14 1 -0.001685117 0.000872802 0.000021975 15 8 -0.036954725 0.028144443 0.017806411 16 8 -0.005780131 0.003807391 0.001870452 17 16 -0.015130185 -0.007525075 0.033635975 18 1 0.001491731 -0.001029797 -0.001417765 19 1 -0.000629973 -0.000700175 0.000202901 ------------------------------------------------------------------- Cartesian Forces: Max 0.036954725 RMS 0.011224000 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002559671 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92238 # 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 -2.570323 -1.144064 -0.214802 2 6 0 -1.459109 -1.377882 0.577752 3 6 0 -0.547706 -0.328981 0.856303 4 6 0 -0.802487 0.959126 0.338220 5 6 0 -1.950693 1.185857 -0.456073 6 6 0 -2.822726 0.144162 -0.733936 7 1 0 0.925346 -1.620954 1.788277 8 1 0 -3.255190 -1.957614 -0.453539 9 1 0 -1.256185 -2.375676 0.963066 10 6 0 0.770925 -0.606783 1.419685 11 6 0 0.316133 1.919775 0.403458 12 1 0 -2.130747 2.178053 -0.867523 13 1 0 -3.696970 0.305608 -1.361101 14 1 0 0.739173 2.109150 1.399925 15 8 0 1.542525 1.254656 -0.337884 16 8 0 1.753754 -1.357435 -1.131636 17 16 0 1.985012 -0.280570 -0.196303 18 1 0 0.191669 2.848264 -0.166221 19 1 0 1.143513 0.100548 2.163759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384778 0.000000 3 C 2.429528 1.417195 0.000000 4 C 2.802585 2.439290 1.411574 0.000000 5 C 2.422950 2.807705 2.446515 1.414456 0.000000 6 C 1.411642 2.428290 2.815748 2.427972 1.386642 7 H 4.057025 2.685160 2.169713 3.427081 4.602923 8 H 1.089909 2.150710 3.420322 3.892301 3.403400 9 H 2.152022 1.088686 2.168479 3.423036 3.896256 10 C 3.758212 2.505294 1.460603 2.469264 3.760217 11 C 4.254525 3.749188 2.451161 1.475945 2.532969 12 H 3.414049 3.896742 3.429696 2.168842 1.089111 13 H 2.164459 3.406070 3.903517 3.419475 2.154854 14 H 4.913604 4.203309 2.809993 2.196927 3.395965 15 O 4.762828 4.096151 2.881502 2.458361 3.495894 16 O 4.425354 3.639356 3.210349 3.749840 4.543969 17 S 4.636491 3.696651 2.743171 3.097211 4.208048 18 H 4.854858 4.597704 3.418642 2.193547 2.727146 19 H 4.582487 3.387450 2.180403 2.802974 4.197085 6 7 8 9 10 6 C 0.000000 7 H 4.850282 0.000000 8 H 2.164050 4.755624 0.000000 9 H 3.418106 2.451461 2.485470 0.000000 10 C 4.256328 1.090068 4.641478 2.728857 0.000000 11 C 3.781389 3.850406 5.340687 4.608280 2.760987 12 H 2.152531 5.552066 4.305752 4.985214 4.626698 13 H 1.087982 5.915744 2.478107 4.306793 5.341097 14 H 4.593654 3.754883 5.994066 4.928079 2.716190 15 O 4.521667 3.629132 5.774957 4.764930 2.673830 16 O 4.832921 3.046570 5.090143 3.805828 2.835254 17 S 4.856314 2.618793 5.508028 4.029760 2.047398 18 H 4.089137 4.932773 5.921136 5.537248 3.845515 19 H 4.912187 1.775430 5.516780 3.651287 1.092147 11 12 13 14 15 11 C 0.000000 12 H 2.769355 0.000000 13 H 4.671638 2.490526 0.000000 14 H 1.098987 3.658211 5.527693 0.000000 15 O 1.579876 3.824410 5.422174 2.096549 0.000000 16 O 3.894018 5.259162 5.703399 4.410826 2.738189 17 S 2.826020 4.840954 5.829689 3.132223 1.603982 18 H 1.096411 2.516868 4.797327 1.816278 2.096155 19 H 2.663231 4.921938 5.991407 2.186644 2.783773 16 17 18 19 16 O 0.000000 17 S 1.444979 0.000000 18 H 4.589122 3.606464 0.000000 19 H 3.654824 2.534416 3.726225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392303 0.8430541 0.7059294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4915979505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 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) = -0.510644324975E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 -0.002555216 0.002257293 0.000228345 2 6 0.000821585 0.001188506 0.002753534 3 6 0.000475114 -0.003745016 -0.007118515 4 6 0.002989177 -0.004873123 -0.007917500 5 6 0.003169272 0.001157593 0.003773936 6 6 -0.000588498 -0.001434800 0.002664229 7 1 0.000931041 -0.000172075 -0.001562689 8 1 0.000045257 -0.000016136 0.000041719 9 1 -0.000147759 0.000013916 0.000095658 10 6 0.018099513 -0.000176286 -0.022348247 11 6 0.029665677 -0.016147411 -0.019888029 12 1 0.000192963 0.000023556 0.000215241 13 1 0.000111407 0.000256361 0.000083254 14 1 -0.001476027 0.000744746 -0.000189748 15 8 -0.031784547 0.024972085 0.014766316 16 8 -0.006040386 0.004534850 0.002109825 17 16 -0.014626205 -0.007029172 0.033553296 18 1 0.001172584 -0.000850955 -0.001255771 19 1 -0.000454954 -0.000703934 -0.000004856 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553296 RMS 0.010168252 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 = 0.000007433 at pt 29 Maximum DWI gradient std dev = 0.002784742 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.18801 # 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 -2.571899 -1.142715 -0.214507 2 6 0 -1.458681 -1.377275 0.579422 3 6 0 -0.547065 -0.331436 0.851728 4 6 0 -0.800361 0.956124 0.333144 5 6 0 -1.948797 1.186568 -0.453807 6 6 0 -2.823084 0.143437 -0.732200 7 1 0 0.932484 -1.622494 1.776333 8 1 0 -3.255039 -1.957644 -0.453083 9 1 0 -1.257462 -2.375663 0.963944 10 6 0 0.781916 -0.607105 1.405780 11 6 0 0.333003 1.910508 0.391681 12 1 0 -2.129420 2.178331 -0.865801 13 1 0 -3.696238 0.307564 -1.360311 14 1 0 0.729150 2.114506 1.398661 15 8 0 1.528827 1.265659 -0.331703 16 8 0 1.750792 -1.355077 -1.130573 17 16 0 1.981613 -0.282179 -0.188317 18 1 0 0.199238 2.842430 -0.175020 19 1 0 1.140821 0.095389 2.163280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387298 0.000000 3 C 2.427958 1.413851 0.000000 4 C 2.800606 2.436964 1.410992 0.000000 5 C 2.423031 2.807324 2.444097 1.411135 0.000000 6 C 1.409003 2.427862 2.813289 2.426279 1.389245 7 H 4.058859 2.685219 2.170436 3.425612 4.600667 8 H 1.089820 2.151696 3.417632 3.890198 3.404752 9 H 2.153288 1.088634 2.167054 3.421645 3.895825 10 C 3.763015 2.509244 1.466001 2.469379 3.759271 11 C 4.257710 3.748986 2.452035 1.482831 2.538809 12 H 3.413110 3.896267 3.428219 2.167408 1.089017 13 H 2.163404 3.407038 3.901119 3.416800 2.155910 14 H 4.910064 4.201226 2.812560 2.194671 3.385869 15 O 4.757096 4.091511 2.874117 2.441915 3.480666 16 O 4.423791 3.636660 3.202733 3.740654 4.539265 17 S 4.634186 3.691109 2.734654 3.089449 4.204262 18 H 4.854085 4.596063 3.418275 2.194443 2.726473 19 H 4.579417 3.381532 2.179749 2.803292 4.193513 6 7 8 9 10 6 C 0.000000 7 H 4.849283 0.000000 8 H 2.163107 4.755835 0.000000 9 H 3.416716 2.454201 2.484556 0.000000 10 C 4.257969 1.091328 4.645033 2.735339 0.000000 11 C 3.787682 3.841711 5.343245 4.607421 2.751053 12 H 2.154022 5.549991 4.306233 4.984691 4.625431 13 H 1.088053 5.915128 2.479695 4.306913 5.342447 14 H 4.587379 3.761536 5.990419 4.929222 2.722132 15 O 4.512086 3.625034 5.769731 4.764592 2.661572 16 O 4.829554 3.031707 5.087280 3.805022 2.816251 17 S 4.854078 2.599417 5.504526 4.025170 2.021385 18 H 4.090164 4.927574 5.920309 5.536038 3.838976 19 H 4.909038 1.773205 5.512158 3.646405 1.093671 11 12 13 14 15 11 C 0.000000 12 H 2.777862 0.000000 13 H 4.676932 2.489825 0.000000 14 H 1.101162 3.647366 5.519151 0.000000 15 O 1.539191 3.808018 5.410849 2.086668 0.000000 16 O 3.871876 5.254628 5.699762 4.413478 2.748766 17 S 2.803959 4.838769 5.827466 3.135484 1.619066 18 H 1.098873 2.518105 4.796373 1.813050 2.068470 19 H 2.661914 4.920208 5.988142 2.197942 2.782987 16 17 18 19 16 O 0.000000 17 S 1.446456 0.000000 18 H 4.575966 3.597252 0.000000 19 H 3.650395 2.525767 3.728332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461001 0.8458444 0.7070494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8065622484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000001 -0.000009 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) = -0.558973994105E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002334597 0.001911531 0.000706496 2 6 0.000483557 0.000678377 0.002423433 3 6 0.001597918 -0.003920086 -0.007067585 4 6 0.003654802 -0.004384517 -0.007850751 5 6 0.002698854 0.001038377 0.003249752 6 6 -0.000533965 -0.000789595 0.002720912 7 1 0.000928219 -0.000231492 -0.001550024 8 1 -0.000004093 0.000009969 0.000079146 9 1 -0.000184461 -0.000005463 0.000133023 10 6 0.015977554 -0.000771843 -0.020751681 11 6 0.022310813 -0.012374863 -0.016228135 12 1 0.000156893 0.000045888 0.000237536 13 1 0.000082440 0.000253911 0.000125784 14 1 -0.001221695 0.000603799 -0.000329753 15 8 -0.024465044 0.020317425 0.010558042 16 8 -0.006235530 0.005254887 0.002294550 17 16 -0.013419559 -0.006310657 0.032487727 18 1 0.000787270 -0.000624845 -0.001057384 19 1 -0.000279377 -0.000700803 -0.000181088 ------------------------------------------------------------------- Cartesian Forces: Max 0.032487727 RMS 0.008669808 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003414308 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 3.45351 # 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 -2.573648 -1.141331 -0.213745 2 6 0 -1.458413 -1.376943 0.581174 3 6 0 -0.545426 -0.334541 0.846122 4 6 0 -0.797339 0.952780 0.327053 5 6 0 -1.946872 1.187313 -0.451494 6 6 0 -2.823495 0.143058 -0.730033 7 1 0 0.940962 -1.624977 1.762025 8 1 0 -3.255388 -1.957386 -0.452088 9 1 0 -1.259350 -2.375815 0.965400 10 6 0 0.793577 -0.608019 1.390219 11 6 0 0.347475 1.902480 0.380391 12 1 0 -2.128168 2.178878 -0.863455 13 1 0 -3.695691 0.309912 -1.358875 14 1 0 0.719250 2.119798 1.396061 15 8 0 1.516751 1.276146 -0.326823 16 8 0 1.747030 -1.351752 -1.129181 17 16 0 1.977905 -0.283921 -0.178934 18 1 0 0.204771 2.837497 -0.183867 19 1 0 1.139064 0.089068 2.161301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389661 0.000000 3 C 2.426502 1.410797 0.000000 4 C 2.798756 2.434996 1.410705 0.000000 5 C 2.423212 2.807206 2.442109 1.408037 0.000000 6 C 1.406639 2.427574 2.811043 2.424538 1.391589 7 H 4.060796 2.685691 2.171049 3.424276 4.598720 8 H 1.089735 2.152594 3.415095 3.888204 3.406075 9 H 2.154463 1.088577 2.165806 3.420597 3.895658 10 C 3.767668 2.513415 1.470972 2.469297 3.758348 11 C 4.260369 3.749156 2.453251 1.488414 2.543133 12 H 3.412384 3.896074 3.427098 2.166041 1.088936 13 H 2.162501 3.408032 3.898910 3.414100 2.156743 14 H 4.906079 4.199221 2.815247 2.191974 3.375084 15 O 4.752720 4.088391 2.867523 2.426341 3.467004 16 O 4.421601 3.633292 3.192475 3.728981 4.533323 17 S 4.631738 3.685207 2.724060 3.080168 4.200321 18 H 4.852996 4.594886 3.418405 2.194863 2.724756 19 H 4.575910 3.375334 2.178680 2.803590 4.189969 6 7 8 9 10 6 C 0.000000 7 H 4.848447 0.000000 8 H 2.162326 4.756275 0.000000 9 H 3.415518 2.457589 2.483651 0.000000 10 C 4.259435 1.092778 4.648548 2.742277 0.000000 11 C 3.792580 3.834591 5.345299 4.607378 2.742511 12 H 2.155422 5.548154 4.306800 4.984454 4.624114 13 H 1.088122 5.914589 2.481284 4.307103 5.343560 14 H 4.580263 3.769141 5.986387 4.930604 2.728836 15 O 4.503798 3.620957 5.765825 4.765857 2.649772 16 O 4.825295 3.013879 5.084234 3.804510 2.794564 17 S 4.851749 2.577014 5.501133 4.020615 1.992465 18 H 4.090072 4.923631 5.919083 5.535619 3.833539 19 H 4.905568 1.771050 5.507176 3.641184 1.095381 11 12 13 14 15 11 C 0.000000 12 H 2.784306 0.000000 13 H 4.680653 2.489097 0.000000 14 H 1.103190 3.635477 5.509724 0.000000 15 O 1.503214 3.793196 5.400768 2.077519 0.000000 16 O 3.850661 5.249107 5.695358 4.414163 2.757291 17 S 2.784151 4.836713 5.825341 3.137306 1.633506 18 H 1.101366 2.517583 4.794052 1.809959 2.044394 19 H 2.662088 4.918461 5.984586 2.210361 2.782546 16 17 18 19 16 O 0.000000 17 S 1.447942 0.000000 18 H 4.563112 3.589886 0.000000 19 H 3.643193 2.513857 3.731832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535417 0.8488059 0.7081356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1349463585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 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) = -0.598122279778E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-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 -0.002062628 0.001556985 0.001213032 2 6 0.000182716 0.000151809 0.001974905 3 6 0.002556647 -0.003910264 -0.006993990 4 6 0.003940799 -0.003971212 -0.007455185 5 6 0.002134229 0.000827343 0.002567468 6 6 -0.000511602 -0.000158992 0.002716920 7 1 0.000855876 -0.000298711 -0.001460230 8 1 -0.000067159 0.000044732 0.000132330 9 1 -0.000212204 -0.000020464 0.000172180 10 6 0.013260214 -0.001464884 -0.018218706 11 6 0.013907892 -0.007684928 -0.011839416 12 1 0.000111074 0.000065849 0.000259959 13 1 0.000036555 0.000240864 0.000179355 14 1 -0.000945077 0.000470822 -0.000384048 15 8 -0.015788968 0.014726095 0.005679402 16 8 -0.006362127 0.005887198 0.002364791 17 16 -0.011286445 -0.005388359 0.030221411 18 1 0.000380182 -0.000378679 -0.000835839 19 1 -0.000129973 -0.000695206 -0.000294340 ------------------------------------------------------------------- Cartesian Forces: Max 0.030221411 RMS 0.006941787 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 = 0.000005862 at pt 33 Maximum DWI gradient std dev = 0.004427700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 3.71865 # 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 -2.575661 -1.139873 -0.212220 2 6 0 -1.458336 -1.377048 0.582940 3 6 0 -0.542427 -0.338521 0.838868 4 6 0 -0.793295 0.948819 0.319648 5 6 0 -1.944978 1.188027 -0.449239 6 6 0 -2.824054 0.143161 -0.727227 7 1 0 0.950652 -1.629059 1.744887 8 1 0 -3.256715 -1.956574 -0.449992 9 1 0 -1.262084 -2.376175 0.967763 10 6 0 0.805772 -0.609986 1.372951 11 6 0 0.357922 1.896868 0.370135 12 1 0 -2.127151 2.179804 -0.860138 13 1 0 -3.695670 0.312752 -1.356259 14 1 0 0.709579 2.125219 1.392224 15 8 0 1.507677 1.285521 -0.324162 16 8 0 1.742013 -1.346957 -1.127370 17 16 0 1.974081 -0.285806 -0.167753 18 1 0 0.207236 2.833998 -0.192762 19 1 0 1.138253 0.080851 2.157921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391742 0.000000 3 C 2.425075 1.408164 0.000000 4 C 2.796845 2.433364 1.410592 0.000000 5 C 2.423439 2.807459 2.440639 1.405269 0.000000 6 C 1.404674 2.427501 2.809002 2.422604 1.393483 7 H 4.062567 2.686420 2.171553 3.423173 4.597264 8 H 1.089666 2.153361 3.412713 3.886140 3.407223 9 H 2.155524 1.088511 2.164844 3.419853 3.895866 10 C 3.771954 2.517675 1.475324 2.469076 3.757640 11 C 4.262258 3.750015 2.455057 1.492196 2.545030 12 H 3.411922 3.896278 3.426358 2.164807 1.088874 13 H 2.161797 3.409044 3.896881 3.411308 2.157247 14 H 4.901823 4.197699 2.818464 2.189285 3.363925 15 O 4.750654 4.087707 2.862356 2.412952 3.456296 16 O 4.418449 3.628816 3.178318 3.713790 4.525474 17 S 4.629423 3.679108 2.710882 3.069239 4.196480 18 H 4.851447 4.594426 3.419230 2.194886 2.721586 19 H 4.571749 3.368726 2.177260 2.804193 4.186817 6 7 8 9 10 6 C 0.000000 7 H 4.847733 0.000000 8 H 2.161699 4.756753 0.000000 9 H 3.414644 2.461362 2.482871 0.000000 10 C 4.260706 1.094457 4.651905 2.749478 0.000000 11 C 3.795347 3.830592 5.346702 4.608739 2.736883 12 H 2.156676 5.546753 4.307407 4.984627 4.622949 13 H 1.088190 5.914055 2.482708 4.307406 5.344438 14 H 4.572438 3.778504 5.982163 4.932562 2.736964 15 O 4.497926 3.617460 5.764238 4.769556 2.639283 16 O 4.819703 2.992607 5.081118 3.804401 2.769708 17 S 4.849652 2.551456 5.498396 4.016441 1.960563 18 H 4.088395 4.921994 5.917322 5.536390 3.830239 19 H 4.901820 1.769063 5.501641 3.635254 1.097259 11 12 13 14 15 11 C 0.000000 12 H 2.787330 0.000000 13 H 4.682037 2.488428 0.000000 14 H 1.104751 3.622589 5.499584 0.000000 15 O 1.475714 3.781401 5.393175 2.070758 0.000000 16 O 3.831531 5.242127 5.689941 4.412514 2.762245 17 S 2.768639 4.835156 5.823822 3.137759 1.646531 18 H 1.103526 2.514503 4.789894 1.807456 2.026375 19 H 2.665148 4.917026 5.980807 2.224745 2.783602 16 17 18 19 16 O 0.000000 17 S 1.449401 0.000000 18 H 4.550760 3.585462 0.000000 19 H 3.632671 2.498360 3.737957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615408 0.8518747 0.7091070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4607279543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627934514667E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001796050 0.001228355 0.001689823 2 6 -0.000024917 -0.000333796 0.001408860 3 6 0.003152060 -0.003718655 -0.006830403 4 6 0.003772511 -0.003554282 -0.006708183 5 6 0.001505918 0.000539160 0.001776687 6 6 -0.000573734 0.000336763 0.002632721 7 1 0.000694591 -0.000369306 -0.001275031 8 1 -0.000141462 0.000083611 0.000203671 9 1 -0.000223021 -0.000029811 0.000201339 10 6 0.009979330 -0.002210261 -0.014603291 11 6 0.006395542 -0.003234658 -0.007768577 12 1 0.000057683 0.000077602 0.000272651 13 1 -0.000028345 0.000213878 0.000239994 14 1 -0.000675694 0.000366249 -0.000367213 15 8 -0.007629763 0.009380286 0.001295514 16 8 -0.006389268 0.006311208 0.002233317 17 16 -0.008067776 -0.004229821 0.026527290 18 1 0.000037662 -0.000167959 -0.000623853 19 1 -0.000045267 -0.000688561 -0.000305316 ------------------------------------------------------------------- Cartesian Forces: Max 0.026527290 RMS 0.005329511 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 = 0.000003906 at pt 33 Maximum DWI gradient std dev = 0.004973962 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 3.98315 # 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 -2.578051 -1.138346 -0.209592 2 6 0 -1.458443 -1.377798 0.584448 3 6 0 -0.537958 -0.343457 0.829546 4 6 0 -0.788378 0.944168 0.310964 5 6 0 -1.943311 1.188560 -0.447328 6 6 0 -2.824982 0.143816 -0.723645 7 1 0 0.960210 -1.635534 1.725769 8 1 0 -3.259749 -1.954883 -0.445888 9 1 0 -1.265720 -2.376794 0.971180 10 6 0 0.817311 -0.613620 1.355510 11 6 0 0.363306 1.894539 0.361220 12 1 0 -2.126677 2.181118 -0.855696 13 1 0 -3.696834 0.315997 -1.351758 14 1 0 0.700607 2.130937 1.387230 15 8 0 1.502845 1.293187 -0.324340 16 8 0 1.735347 -1.340255 -1.125227 17 16 0 1.970885 -0.287653 -0.155062 18 1 0 0.206054 2.832253 -0.201695 19 1 0 1.137753 0.070018 2.154263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393327 0.000000 3 C 2.423558 1.406139 0.000000 4 C 2.794776 2.432141 1.410538 0.000000 5 C 2.423614 2.808176 2.439774 1.403069 0.000000 6 C 1.403269 2.427725 2.807190 2.420483 1.394699 7 H 4.063510 2.686805 2.171908 3.422586 4.596552 8 H 1.089624 2.153909 3.410509 3.883941 3.407968 9 H 2.156429 1.088437 2.164291 3.419434 3.896542 10 C 3.775363 2.521421 1.478642 2.469012 3.757540 11 C 4.263309 3.751905 2.457689 1.494024 2.544138 12 H 3.411749 3.896978 3.426011 2.163836 1.088835 13 H 2.161326 3.410019 3.895057 3.408572 2.157361 14 H 4.897719 4.197282 2.822708 2.187200 3.353204 15 O 4.751760 4.090144 2.859184 2.403149 3.449936 16 O 4.414131 3.622802 3.159535 3.694648 4.515194 17 S 4.628117 3.673633 2.695712 3.057466 4.193513 18 H 4.849428 4.594899 3.420840 2.194670 2.716952 19 H 4.566744 3.361655 2.175740 2.805685 4.184778 6 7 8 9 10 6 C 0.000000 7 H 4.846999 0.000000 8 H 2.161182 4.756694 0.000000 9 H 3.414265 2.464475 2.482386 0.000000 10 C 4.261795 1.096275 4.654723 2.755996 0.000000 11 C 3.795675 3.831410 5.347523 4.611948 2.735982 12 H 2.157700 5.546140 4.307935 4.985307 4.622452 13 H 1.088255 5.913350 2.483654 4.307839 5.345185 14 H 4.564452 3.790555 5.978183 4.935502 2.747220 15 O 4.495618 3.615910 5.766024 4.776200 2.632065 16 O 4.812519 2.969210 5.078411 3.804700 2.743145 17 S 4.848690 2.525030 5.497615 4.013545 1.928423 18 H 4.085009 4.923920 5.915073 5.538584 3.830478 19 H 4.898068 1.767494 5.495365 3.628120 1.099113 11 12 13 14 15 11 C 0.000000 12 H 2.786221 0.000000 13 H 4.680901 2.488001 0.000000 14 H 1.105600 3.609262 5.489404 0.000000 15 O 1.459508 3.774147 5.389541 2.067579 0.000000 16 O 3.815221 5.233349 5.683580 4.408209 2.762335 17 S 2.759134 4.834846 5.824047 3.137172 1.657339 18 H 1.104947 2.508650 4.784007 1.805854 2.016291 19 H 2.672760 4.916615 5.977117 2.242058 2.787994 16 17 18 19 16 O 0.000000 17 S 1.450748 0.000000 18 H 4.538884 3.584775 0.000000 19 H 3.619537 2.480932 3.748138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696712 0.8547699 0.7098172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7506404838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650178602928E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.001633997 0.000951918 0.002034639 2 6 -0.000108672 -0.000692285 0.000771287 3 6 0.003169831 -0.003356752 -0.006429998 4 6 0.003252435 -0.003053206 -0.005741002 5 6 0.000926624 0.000230543 0.001020337 6 6 -0.000759684 0.000574440 0.002477408 7 1 0.000458098 -0.000424202 -0.001008163 8 1 -0.000214961 0.000114939 0.000284003 9 1 -0.000208717 -0.000034159 0.000199200 10 6 0.006497105 -0.002861912 -0.010200656 11 6 0.001916507 -0.000487254 -0.005190015 12 1 0.000007745 0.000072543 0.000259147 13 1 -0.000103675 0.000175738 0.000296406 14 1 -0.000454492 0.000297102 -0.000327313 15 8 -0.002204076 0.005618135 -0.001245566 16 8 -0.006246951 0.006430296 0.001845079 17 16 -0.004090310 -0.002828249 0.021629245 18 1 -0.000144818 -0.000052083 -0.000475780 19 1 -0.000057993 -0.000675553 -0.000198259 ------------------------------------------------------------------- Cartesian Forces: Max 0.021629245 RMS 0.004052095 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 = 0.000002042 at pt 33 Maximum DWI gradient std dev = 0.004032957 at pt 35 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 = 0.26428 NET REACTION COORDINATE UP TO THIS POINT = 4.24744 # 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 -2.581069 -1.136802 -0.205690 2 6 0 -1.458675 -1.379296 0.585262 3 6 0 -0.532553 -0.349161 0.818363 4 6 0 -0.782970 0.939031 0.301307 5 6 0 -1.942035 1.188729 -0.446051 6 6 0 -2.826650 0.144870 -0.719232 7 1 0 0.967361 -1.644846 1.706821 8 1 0 -3.265201 -1.952191 -0.438858 9 1 0 -1.269919 -2.377739 0.975136 10 6 0 0.826411 -0.619335 1.340670 11 6 0 0.365070 1.894664 0.352826 12 1 0 -2.126959 2.182550 -0.850560 13 1 0 -3.699956 0.319429 -1.344764 14 1 0 0.692655 2.137062 1.380916 15 8 0 1.501885 1.299298 -0.326703 16 8 0 1.726928 -1.331458 -1.123096 17 16 0 1.969421 -0.289070 -0.141887 18 1 0 0.202367 2.831552 -0.211320 19 1 0 1.135864 0.056209 2.152627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394337 0.000000 3 C 2.421875 1.404712 0.000000 4 C 2.792721 2.431430 1.410495 0.000000 5 C 2.423681 2.809269 2.439363 1.401544 0.000000 6 C 1.402398 2.428197 2.805557 2.418433 1.395281 7 H 4.062900 2.685901 2.172072 3.422799 4.596585 8 H 1.089616 2.154197 3.408471 3.881815 3.408254 9 H 2.157171 1.088356 2.164120 3.419376 3.897590 10 C 3.777555 2.523846 1.480736 2.469593 3.758425 11 C 4.263973 3.754848 2.461138 1.494618 2.541513 12 H 3.411770 3.898068 3.425930 2.163202 1.088809 13 H 2.161021 3.410866 3.893402 3.406210 2.157232 14 H 4.894157 4.198340 2.828234 2.185933 3.343462 15 O 4.756022 4.095297 2.857889 2.396821 3.447761 16 O 4.408896 3.615086 3.136785 3.672006 4.502335 17 S 4.629221 3.670039 2.680590 3.046360 4.192362 18 H 4.847204 4.596178 3.423053 2.194382 2.711537 19 H 4.560759 3.353944 2.174442 2.808680 4.184399 6 7 8 9 10 6 C 0.000000 7 H 4.845961 0.000000 8 H 2.160696 4.755311 0.000000 9 H 3.414360 2.465343 2.482261 0.000000 10 C 4.262870 1.098001 4.656663 2.760471 0.000000 11 C 3.794491 3.837211 5.348264 4.616696 2.740230 12 H 2.158461 5.546528 4.308269 4.986374 4.623250 13 H 1.088313 5.912224 2.483936 4.308333 5.346104 14 H 4.556858 3.805851 5.974797 4.939613 2.759934 15 O 4.496999 3.617861 5.771470 4.785215 2.630123 16 O 4.803928 2.946792 5.076893 3.805046 2.718123 17 S 4.850148 2.501994 5.500494 4.012930 1.900927 18 H 4.080586 4.929769 5.912699 5.541843 3.834935 19 H 4.894584 1.766557 5.488063 3.619168 1.100634 11 12 13 14 15 11 C 0.000000 12 H 2.782306 0.000000 13 H 4.678420 2.487926 0.000000 14 H 1.105911 3.596079 5.479795 0.000000 15 O 1.452091 3.771349 5.390338 2.067042 0.000000 16 O 3.800113 5.222545 5.676763 4.401184 2.757854 17 S 2.754519 4.836472 5.827438 3.136108 1.666031 18 H 1.105664 2.501119 4.777404 1.804969 2.012428 19 H 2.685763 4.917974 5.973791 2.263166 2.797555 16 17 18 19 16 O 0.000000 17 S 1.451946 0.000000 18 H 4.526176 3.586863 0.000000 19 H 3.606291 2.465528 3.763268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774531 0.8570973 0.7101484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9789379257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667035188158E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 -0.001640750 0.000715866 0.002174521 2 6 -0.000132284 -0.000872929 0.000154031 3 6 0.002645713 -0.002870501 -0.005662906 4 6 0.002626648 -0.002508551 -0.004803927 5 6 0.000512262 -0.000043438 0.000434266 6 6 -0.001034766 0.000571772 0.002309802 7 1 0.000216102 -0.000433923 -0.000725317 8 1 -0.000269593 0.000128495 0.000348529 9 1 -0.000170412 -0.000037658 0.000151741 10 6 0.003482047 -0.003193760 -0.005966662 11 6 0.000378332 0.000366742 -0.004066231 12 1 -0.000022563 0.000048380 0.000210268 13 1 -0.000169339 0.000139396 0.000336878 14 1 -0.000306098 0.000246170 -0.000302490 15 8 0.000380525 0.003482513 -0.001913569 16 8 -0.005855633 0.006299163 0.001280123 17 16 -0.000327667 -0.001361778 0.016489188 18 1 -0.000168534 -0.000030320 -0.000412766 19 1 -0.000143991 -0.000645641 -0.000035479 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489188 RMS 0.003082924 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 = 0.000001046 at pt 33 Maximum DWI gradient std dev = 0.003709395 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.51190 # 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 -2.585125 -1.135344 -0.200595 2 6 0 -1.459058 -1.381456 0.584989 3 6 0 -0.527176 -0.355267 0.806239 4 6 0 -0.777438 0.933654 0.290940 5 6 0 -1.941164 1.188361 -0.445572 6 6 0 -2.829466 0.146065 -0.713927 7 1 0 0.970648 -1.656537 1.689944 8 1 0 -3.273401 -1.948720 -0.428601 9 1 0 -1.274047 -2.379141 0.978360 10 6 0 0.832013 -0.626888 1.330401 11 6 0 0.365609 1.895460 0.343820 12 1 0 -2.127803 2.183578 -0.845781 13 1 0 -3.705543 0.322986 -1.334987 14 1 0 0.685593 2.143458 1.373067 15 8 0 1.503745 1.304215 -0.329924 16 8 0 1.717074 -1.320549 -1.121418 17 16 0 1.970412 -0.289683 -0.129232 18 1 0 0.198271 2.830517 -0.222750 19 1 0 1.130938 0.039823 2.154798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394898 0.000000 3 C 2.420205 1.403717 0.000000 4 C 2.791074 2.431215 1.410489 0.000000 5 C 2.423696 2.810417 2.439094 1.400566 0.000000 6 C 1.401863 2.428687 2.804064 2.416790 1.395519 7 H 4.060702 2.683294 2.172030 3.423756 4.597012 8 H 1.089629 2.154296 3.406710 3.880161 3.408287 9 H 2.157752 1.088276 2.164141 3.419616 3.898679 10 C 3.778798 2.524682 1.481863 2.471053 3.760282 11 C 4.264855 3.758424 2.465090 1.494799 2.538568 12 H 3.411839 3.899204 3.425917 2.162852 1.088787 13 H 2.160765 3.411470 3.891901 3.404461 2.157073 14 H 4.891273 4.200668 2.834736 2.185196 3.334593 15 O 4.763091 4.102207 2.858213 2.393028 3.448796 16 O 4.403536 3.606016 3.111959 3.646748 4.487103 17 S 4.633913 3.669243 2.667836 3.037067 4.193460 18 H 4.845187 4.597815 3.425538 2.194078 2.706199 19 H 4.553902 3.345507 2.173488 2.813325 4.185555 6 7 8 9 10 6 C 0.000000 7 H 4.844464 0.000000 8 H 2.160235 4.752426 0.000000 9 H 3.414649 2.463161 2.482382 0.000000 10 C 4.264172 1.099394 4.657870 2.762211 0.000000 11 C 3.793114 3.846402 5.349462 4.622048 2.748293 12 H 2.158975 5.547682 4.308401 4.987463 4.625472 13 H 1.088360 5.910624 2.483733 4.308740 5.347520 14 H 4.549808 3.823823 5.972065 4.944682 2.774540 15 O 4.501720 3.623549 5.780350 4.795294 2.633830 16 O 4.794583 2.928104 5.077345 3.804798 2.697391 17 S 4.854953 2.485401 5.508139 4.014860 1.881539 18 H 4.076117 4.938483 5.910667 5.545351 3.842858 19 H 4.891387 1.766188 5.479640 3.608233 1.101585 11 12 13 14 15 11 C 0.000000 12 H 2.777636 0.000000 13 H 4.676039 2.488049 0.000000 14 H 1.106003 3.583307 5.470808 0.000000 15 O 1.448743 3.771939 5.395335 2.067336 0.000000 16 O 3.783661 5.209410 5.670237 4.391554 2.749792 17 S 2.752094 4.840023 5.834867 3.134938 1.672892 18 H 1.106044 2.493455 4.771221 1.804484 2.011304 19 H 2.703472 4.921235 5.970790 2.287950 2.812741 16 17 18 19 16 O 0.000000 17 S 1.453030 0.000000 18 H 4.510622 3.589551 0.000000 19 H 3.595519 2.455623 3.782932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848568 0.8585310 0.7100558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1404963679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000343 -0.000172 -0.000073 Rot= 1.000000 -0.000029 -0.000078 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) = -0.680183860152E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001762862 0.000507423 0.002130855 2 6 -0.000189567 -0.000899783 -0.000339063 3 6 0.001897522 -0.002353031 -0.004609164 4 6 0.002057595 -0.002048957 -0.004030897 5 6 0.000266778 -0.000273776 0.000025626 6 6 -0.001316571 0.000469754 0.002179712 7 1 0.000046404 -0.000387673 -0.000496590 8 1 -0.000294094 0.000125738 0.000374990 9 1 -0.000122374 -0.000045220 0.000072919 10 6 0.001446228 -0.003071383 -0.002906180 11 6 0.000180569 0.000248962 -0.003586303 12 1 -0.000026986 0.000014623 0.000135921 13 1 -0.000211435 0.000115928 0.000358225 14 1 -0.000219196 0.000198480 -0.000287713 15 8 0.001537685 0.002186188 -0.001633895 16 8 -0.005194810 0.006049583 0.000707929 17 16 0.002248377 -0.000193813 0.012214773 18 1 -0.000116216 -0.000057636 -0.000396271 19 1 -0.000227048 -0.000585408 0.000085126 ------------------------------------------------------------------- Cartesian Forces: Max 0.012214773 RMS 0.002418911 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 = 0.000000395 at pt 33 Maximum DWI gradient std dev = 0.003714187 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.77640 # 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 -2.590444 -1.134091 -0.194671 2 6 0 -1.459741 -1.384026 0.583545 3 6 0 -0.522688 -0.361320 0.794534 4 6 0 -0.772153 0.928211 0.280265 5 6 0 -1.940625 1.187331 -0.445959 6 6 0 -2.833635 0.147229 -0.707772 7 1 0 0.970577 -1.668993 1.675972 8 1 0 -3.283910 -1.944927 -0.415941 9 1 0 -1.277538 -2.381121 0.979539 10 6 0 0.834424 -0.635177 1.324558 11 6 0 0.366258 1.895661 0.333930 12 1 0 -2.128635 2.183694 -0.842610 13 1 0 -3.713530 0.326748 -1.322722 14 1 0 0.679159 2.149685 1.363942 15 8 0 1.507836 1.307927 -0.332865 16 8 0 1.706700 -1.307867 -1.120531 17 16 0 1.973621 -0.289453 -0.117685 18 1 0 0.195273 2.828143 -0.236336 19 1 0 1.123045 0.022556 2.160281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395198 0.000000 3 C 2.418950 1.403037 0.000000 4 C 2.790132 2.431296 1.410531 0.000000 5 C 2.423718 2.811228 2.438789 1.399953 0.000000 6 C 1.401497 2.428955 2.802860 2.415752 1.395645 7 H 4.057868 2.679748 2.171815 3.424994 4.597420 8 H 1.089638 2.154338 3.405497 3.879246 3.408277 9 H 2.158142 1.088213 2.164167 3.419953 3.899433 10 C 3.779774 2.524494 1.482456 2.473019 3.762600 11 C 4.266251 3.762038 2.469078 1.494931 2.536073 12 H 3.411860 3.899995 3.425844 2.162667 1.088770 13 H 2.160526 3.411769 3.890718 3.403384 2.156968 14 H 4.889045 4.203692 2.841444 2.184642 3.326429 15 O 4.772677 4.110102 2.860147 2.391331 3.452422 16 O 4.399189 3.596668 3.087652 3.620358 4.470351 17 S 4.642201 3.671211 2.658734 3.029909 4.196425 18 H 4.843682 4.599309 3.427950 2.193748 2.701530 19 H 4.546826 3.336968 2.172800 2.818944 4.187512 6 7 8 9 10 6 C 0.000000 7 H 4.842822 0.000000 8 H 2.159868 4.748989 0.000000 9 H 3.414822 2.458895 2.482571 0.000000 10 C 4.265815 1.100366 4.658911 2.761837 0.000000 11 C 3.792291 3.856558 5.351275 4.627066 2.757837 12 H 2.159258 5.549015 4.308389 4.988199 4.628431 13 H 1.088397 5.908977 2.483411 4.308946 5.349512 14 H 4.543297 3.842472 5.969903 4.950215 2.789465 15 O 4.509562 3.631271 5.792132 4.805183 2.641247 16 O 4.785636 2.914228 5.080204 3.803662 2.681760 17 S 4.862983 2.475164 5.520071 4.018583 1.870123 18 H 4.072325 4.947955 5.909244 5.548329 3.852206 19 H 4.888413 1.766109 5.470755 3.596472 1.101975 11 12 13 14 15 11 C 0.000000 12 H 2.773392 0.000000 13 H 4.674469 2.488101 0.000000 14 H 1.106056 3.571238 5.462324 0.000000 15 O 1.446806 3.775014 5.404184 2.067465 0.000000 16 O 3.764948 5.194038 5.664957 4.379853 2.739041 17 S 2.749963 4.844634 5.845983 3.133727 1.677761 18 H 1.106328 2.486651 4.766126 1.804257 2.010770 19 H 2.723382 4.925575 5.967939 2.314274 2.831257 16 17 18 19 16 O 0.000000 17 S 1.454000 0.000000 18 H 4.491413 3.591101 0.000000 19 H 3.588093 2.451522 3.804714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922023 0.8589427 0.7095656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2448556621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 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) = -0.690945472278E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 -0.001877914 0.000348807 0.001990905 2 6 -0.000291022 -0.000840617 -0.000631958 3 6 0.001235352 -0.001905418 -0.003562535 4 6 0.001595395 -0.001728957 -0.003423782 5 6 0.000130719 -0.000455690 -0.000254235 6 6 -0.001537039 0.000376761 0.002083469 7 1 -0.000030585 -0.000309905 -0.000342496 8 1 -0.000291210 0.000114205 0.000364949 9 1 -0.000082841 -0.000055652 -0.000002691 10 6 0.000391053 -0.002609732 -0.001276599 11 6 0.000275263 -0.000081412 -0.003264437 12 1 -0.000014627 -0.000015893 0.000058244 13 1 -0.000230533 0.000104339 0.000363966 14 1 -0.000172694 0.000156515 -0.000272185 15 8 0.002159346 0.001324145 -0.001073078 16 8 -0.004354143 0.005741325 0.000237219 17 16 0.003410480 0.000421815 0.009264741 18 1 -0.000057489 -0.000092611 -0.000386017 19 1 -0.000257510 -0.000492025 0.000126517 ------------------------------------------------------------------- Cartesian Forces: Max 0.009264741 RMS 0.002003655 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003853526 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26488 NET REACTION COORDINATE UP TO THIS POINT = 5.04128 # 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 -2.596920 -1.133052 -0.188253 2 6 0 -1.460861 -1.386766 0.581234 3 6 0 -0.519363 -0.367087 0.783994 4 6 0 -0.767336 0.922746 0.269581 5 6 0 -1.940335 1.185636 -0.447181 6 6 0 -2.839096 0.148334 -0.700882 7 1 0 0.968771 -1.680597 1.664694 8 1 0 -3.295894 -1.941157 -0.402027 9 1 0 -1.280335 -2.383672 0.978371 10 6 0 0.834809 -0.643071 1.321454 11 6 0 0.367306 1.894892 0.323389 12 1 0 -2.128976 2.182714 -0.841718 13 1 0 -3.723488 0.330800 -1.308517 14 1 0 0.672938 2.155538 1.354012 15 8 0 1.513808 1.310527 -0.334828 16 8 0 1.696777 -1.293919 -1.120572 17 16 0 1.978189 -0.288725 -0.107202 18 1 0 0.193716 2.824211 -0.251725 19 1 0 1.113518 0.006350 2.167061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.418306 1.402596 0.000000 4 C 2.789855 2.431450 1.410596 0.000000 5 C 2.423729 2.811545 2.438422 1.399566 0.000000 6 C 1.401210 2.428968 2.802084 2.415305 1.395754 7 H 4.055535 2.676440 2.171517 3.426048 4.597631 8 H 1.089632 2.154413 3.404918 3.878995 3.408286 9 H 2.158346 1.088177 2.164134 3.420227 3.899713 10 C 3.781013 2.524106 1.482839 2.474891 3.764792 11 C 4.268121 3.765363 2.472830 1.495117 2.534172 12 H 3.411788 3.900303 3.425679 2.162537 1.088765 13 H 2.160326 3.411843 3.889995 3.402885 2.156914 14 H 4.887266 4.206923 2.847831 2.184068 3.318765 15 O 4.784417 4.118642 2.863553 2.391506 3.458226 16 O 4.396695 3.588236 3.065561 3.594159 4.453115 17 S 4.653072 3.675146 2.652948 3.024489 4.200495 18 H 4.842686 4.600411 3.430100 2.193388 2.697648 19 H 4.540164 3.329122 2.172242 2.824504 4.189391 6 7 8 9 10 6 C 0.000000 7 H 4.841569 0.000000 8 H 2.159618 4.746219 0.000000 9 H 3.414774 2.454350 2.482699 0.000000 10 C 4.267756 1.101009 4.660271 2.760659 0.000000 11 C 3.792177 3.865874 5.353553 4.631396 2.766938 12 H 2.159354 5.550073 4.308287 4.988467 4.631241 13 H 1.088422 5.907876 2.483214 4.308969 5.351938 14 H 4.537161 3.860048 5.968099 4.955886 2.803475 15 O 4.520228 3.638953 5.806135 4.814441 2.649689 16 O 4.778114 2.904690 5.085468 3.802147 2.670221 17 S 4.873367 2.468978 5.534745 4.023090 1.863849 18 H 4.069399 4.956478 5.908359 5.550497 3.861080 19 H 4.885531 1.766102 5.462226 3.585488 1.102034 11 12 13 14 15 11 C 0.000000 12 H 2.769790 0.000000 13 H 4.673766 2.487962 0.000000 14 H 1.106134 3.559872 5.454107 0.000000 15 O 1.445405 3.779884 5.416383 2.067193 0.000000 16 O 3.744466 5.176980 5.661652 4.366985 2.726538 17 S 2.747459 4.849363 5.859700 3.132610 1.680795 18 H 1.106582 2.480828 4.762183 1.804209 2.010171 19 H 2.742727 4.929815 5.965026 2.339693 2.849659 16 17 18 19 16 O 0.000000 17 S 1.454828 0.000000 18 H 4.469125 3.591045 0.000000 19 H 3.583214 2.450917 3.825821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998497 0.8584584 0.7087508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3098298007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 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) = -0.700147716004E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.30D-02 Max=9.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912170 0.000251194 0.001836703 2 6 -0.000392144 -0.000751504 -0.000732498 3 6 0.000761011 -0.001562941 -0.002744018 4 6 0.001238349 -0.001505818 -0.002954430 5 6 0.000048248 -0.000575513 -0.000440980 6 6 -0.001661074 0.000317977 0.001992884 7 1 -0.000050399 -0.000233027 -0.000240096 8 1 -0.000273177 0.000100186 0.000337671 9 1 -0.000059112 -0.000061917 -0.000051512 10 6 -0.000061295 -0.002052238 -0.000592801 11 6 0.000343047 -0.000330887 -0.002971689 12 1 0.000000378 -0.000037806 -0.000005031 13 1 -0.000233151 0.000097563 0.000358888 14 1 -0.000151511 0.000126670 -0.000255090 15 8 0.002495114 0.000794854 -0.000484101 16 8 -0.003464510 0.005367631 -0.000131381 17 16 0.003635201 0.000557900 0.007330746 18 1 -0.000016786 -0.000117723 -0.000369915 19 1 -0.000246019 -0.000384597 0.000116648 ------------------------------------------------------------------- Cartesian Forces: Max 0.007330746 RMS 0.001719841 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 25 Maximum DWI gradient std dev = 0.004222521 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 5.30654 # 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 -2.604298 -1.132149 -0.181462 2 6 0 -1.462461 -1.389536 0.578495 3 6 0 -0.517063 -0.372550 0.774569 4 6 0 -0.763024 0.917253 0.258935 5 6 0 -1.940252 1.183385 -0.449146 6 6 0 -2.845632 0.149412 -0.693373 7 1 0 0.966392 -1.690578 1.655695 8 1 0 -3.308722 -1.937511 -0.387470 9 1 0 -1.282735 -2.386630 0.975484 10 6 0 0.834120 -0.650035 1.319597 11 6 0 0.368615 1.893303 0.312432 12 1 0 -2.128734 2.180745 -0.843083 13 1 0 -3.734940 0.335134 -1.292821 14 1 0 0.666409 2.161209 1.343612 15 8 0 1.521303 1.312339 -0.335432 16 8 0 1.687949 -1.279152 -1.121582 17 16 0 1.983377 -0.287907 -0.097536 18 1 0 0.193311 2.818943 -0.268525 19 1 0 1.103461 -0.007677 2.173524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395555 0.000000 3 C 2.418168 1.402313 0.000000 4 C 2.790034 2.431585 1.410662 0.000000 5 C 2.423698 2.811451 2.438007 1.399311 0.000000 6 C 1.400962 2.428821 2.801702 2.415312 1.395873 7 H 4.054234 2.674007 2.171226 3.426748 4.597674 8 H 1.089615 2.154541 3.404820 3.879188 3.408300 9 H 2.158419 1.088163 2.164056 3.420407 3.899604 10 C 3.782635 2.523960 1.483155 2.476341 3.766566 11 C 4.270305 3.768376 2.476305 1.495373 2.532756 12 H 3.411623 3.900219 3.425433 2.162410 1.088778 13 H 2.160183 3.411814 3.889685 3.402808 2.156902 14 H 4.885651 4.210141 2.853831 2.183399 3.311315 15 O 4.797897 4.127740 2.868082 2.393222 3.465822 16 O 4.396455 3.581553 3.046210 3.568934 4.436226 17 S 4.665464 3.680272 2.649516 3.020298 4.205139 18 H 4.842037 4.601121 3.431953 2.192992 2.694395 19 H 4.534079 3.322290 2.171706 2.829295 4.190611 6 7 8 9 10 6 C 0.000000 7 H 4.840993 0.000000 8 H 2.159462 4.744692 0.000000 9 H 3.414563 2.450662 2.482736 0.000000 10 C 4.269864 1.101448 4.662061 2.759574 0.000000 11 C 3.792649 3.873745 5.356100 4.635129 2.774824 12 H 2.159322 5.550751 4.308130 4.988368 4.633465 13 H 1.088439 5.907604 2.483191 4.308888 5.354586 14 H 4.531123 3.876036 5.966391 4.961605 2.816345 15 O 4.533282 3.645549 5.821802 4.823226 2.657491 16 O 4.772580 2.898825 5.093042 3.801205 2.661610 17 S 4.885243 2.464866 5.550817 4.027840 1.860160 18 H 4.067194 4.963473 5.907812 5.551960 3.868666 19 H 4.882532 1.766096 5.454385 3.576122 1.101981 11 12 13 14 15 11 C 0.000000 12 H 2.766693 0.000000 13 H 4.673746 2.487659 0.000000 14 H 1.106249 3.548921 5.445844 0.000000 15 O 1.444277 3.786107 5.431355 2.066546 0.000000 16 O 3.723105 5.159023 5.660651 4.353942 2.713233 17 S 2.744670 4.853817 5.875036 3.132010 1.682527 18 H 1.106820 2.475743 4.759165 1.804279 2.009451 19 H 2.759962 4.933173 5.961812 2.363014 2.865641 16 17 18 19 16 O 0.000000 17 S 1.455512 0.000000 18 H 4.444776 3.589721 0.000000 19 H 3.579944 2.451631 3.844705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078976 0.8572810 0.7076735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3483770849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -0.000074 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) = -0.708196840322E-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=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.001866558 0.000199369 0.001705751 2 6 -0.000467016 -0.000655041 -0.000701605 3 6 0.000449760 -0.001304565 -0.002179763 4 6 0.000967355 -0.001329529 -0.002597821 5 6 -0.000013656 -0.000631860 -0.000557198 6 6 -0.001685944 0.000280872 0.001888657 7 1 -0.000049662 -0.000171133 -0.000167427 8 1 -0.000249878 0.000087746 0.000308962 9 1 -0.000048151 -0.000060822 -0.000071300 10 6 -0.000239500 -0.001559377 -0.000346583 11 6 0.000343861 -0.000454428 -0.002691762 12 1 0.000009832 -0.000051443 -0.000047835 13 1 -0.000224240 0.000090802 0.000345928 14 1 -0.000145635 0.000109097 -0.000238527 15 8 0.002621338 0.000507304 0.000061448 16 8 -0.002616920 0.004929385 -0.000420336 17 16 0.003426717 0.000430621 0.005969813 18 1 0.000007066 -0.000131602 -0.000349351 19 1 -0.000218769 -0.000285396 0.000088948 ------------------------------------------------------------------- Cartesian Forces: Max 0.005969813 RMS 0.001497760 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004551706 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26543 NET REACTION COORDINATE UP TO THIS POINT = 5.57197 # 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 -2.612331 -1.131297 -0.174278 2 6 0 -1.464524 -1.392244 0.575712 3 6 0 -0.515548 -0.377737 0.765918 4 6 0 -0.759178 0.911754 0.248240 5 6 0 -1.940383 1.180729 -0.451749 6 6 0 -2.852972 0.150475 -0.685373 7 1 0 0.963872 -1.698847 1.648638 8 1 0 -3.322057 -1.933954 -0.372380 9 1 0 -1.285070 -2.389744 0.971793 10 6 0 0.832848 -0.656015 1.318169 11 6 0 0.369964 1.891193 0.301215 12 1 0 -2.128105 2.178004 -0.846333 13 1 0 -3.747442 0.339645 -1.276016 14 1 0 0.659102 2.167038 1.332928 15 8 0 1.529966 1.313697 -0.334444 16 8 0 1.680591 -1.263953 -1.123562 17 16 0 1.988759 -0.287279 -0.088541 18 1 0 0.193695 2.812645 -0.286496 19 1 0 1.093401 -0.019242 2.178915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395722 0.000000 3 C 2.418330 1.402127 0.000000 4 C 2.790476 2.431698 1.410720 0.000000 5 C 2.423627 2.811105 2.437557 1.399134 0.000000 6 C 1.400738 2.428602 2.801572 2.415606 1.396003 7 H 4.053931 2.672504 2.170993 3.427135 4.597638 8 H 1.089593 2.154706 3.405000 3.879636 3.408310 9 H 2.158422 1.088159 2.163960 3.420524 3.899255 10 C 3.784515 2.524122 1.483439 2.477336 3.767897 11 C 4.272660 3.771161 2.479541 1.495683 2.531682 12 H 3.411394 3.899900 3.425128 2.162277 1.088804 13 H 2.160087 3.411752 3.889636 3.402997 2.156920 14 H 4.883949 4.213270 2.859577 2.182614 3.303815 15 O 4.812719 4.137326 2.873303 2.396092 3.474875 16 O 4.398627 3.577113 3.029610 3.545139 4.420323 17 S 4.678648 3.686101 2.647609 3.016995 4.210121 18 H 4.841596 4.601541 3.433531 2.192555 2.691606 19 H 4.528425 3.316379 2.171127 2.833074 4.190962 6 7 8 9 10 6 C 0.000000 7 H 4.841064 0.000000 8 H 2.159363 4.744362 0.000000 9 H 3.414269 2.448101 2.482712 0.000000 10 C 4.271988 1.101761 4.664153 2.758872 0.000000 11 C 3.793517 3.880292 5.358778 4.638452 2.781497 12 H 2.159216 5.551142 4.307941 4.988047 4.635081 13 H 1.088449 5.908090 2.483297 4.308769 5.357256 14 H 4.524901 3.890710 5.964548 4.967342 2.828433 15 O 4.548228 3.650821 5.838732 4.831786 2.663994 16 O 4.769257 2.896189 5.102907 3.801719 2.655242 17 S 4.897979 2.461851 5.567483 4.032695 1.857668 18 H 4.065517 4.969052 5.907460 5.552918 3.874928 19 H 4.879222 1.766082 5.447155 3.568410 1.101930 11 12 13 14 15 11 C 0.000000 12 H 2.763960 0.000000 13 H 4.674184 2.487256 0.000000 14 H 1.106401 3.538053 5.437240 0.000000 15 O 1.443319 3.793486 5.448520 2.065606 0.000000 16 O 3.701713 5.141020 5.662006 4.341599 2.699939 17 S 2.741924 4.858028 5.891276 3.132449 1.683473 18 H 1.107045 2.471222 4.756831 1.804424 2.008673 19 H 2.774685 4.935394 5.958113 2.384141 2.878244 16 17 18 19 16 O 0.000000 17 S 1.456066 0.000000 18 H 4.419298 3.587613 0.000000 19 H 3.577772 2.452522 3.860998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162279 0.8555785 0.7063724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3662844436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 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) = -0.715308470728E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-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 -0.001770096 0.000174378 0.001603221 2 6 -0.000514078 -0.000556236 -0.000599260 3 6 0.000252852 -0.001100096 -0.001803168 4 6 0.000760662 -0.001174984 -0.002324085 5 6 -0.000068058 -0.000639204 -0.000621266 6 6 -0.001632814 0.000251792 0.001764234 7 1 -0.000045328 -0.000125715 -0.000115411 8 1 -0.000225990 0.000078397 0.000284988 9 1 -0.000044583 -0.000054118 -0.000070155 10 6 -0.000308090 -0.001182632 -0.000273792 11 6 0.000298559 -0.000482791 -0.002427930 12 1 0.000012405 -0.000058563 -0.000072567 13 1 -0.000207695 0.000082608 0.000326532 14 1 -0.000147649 0.000099878 -0.000224195 15 8 0.002601025 0.000364547 0.000541816 16 8 -0.001858076 0.004449354 -0.000636161 17 16 0.003066004 0.000216971 0.004913986 18 1 0.000020630 -0.000137644 -0.000326922 19 1 -0.000189679 -0.000205943 0.000060137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913986 RMS 0.001311589 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 25 Maximum DWI gradient std dev = 0.005016576 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.83746 # 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 -2.620830 -1.130429 -0.166639 2 6 0 -1.467019 -1.394807 0.573176 3 6 0 -0.514608 -0.382657 0.757721 4 6 0 -0.755750 0.906292 0.237403 5 6 0 -1.940755 1.177807 -0.454888 6 6 0 -2.860853 0.151517 -0.677031 7 1 0 0.961267 -1.705656 1.643138 8 1 0 -3.335733 -1.930412 -0.356654 9 1 0 -1.287592 -2.392767 0.968106 10 6 0 0.831219 -0.661175 1.316762 11 6 0 0.371169 1.888831 0.289838 12 1 0 -2.127359 2.174708 -0.851032 13 1 0 -3.760586 0.344197 -1.258482 14 1 0 0.650682 2.173323 1.322048 15 8 0 1.539485 1.314836 -0.331713 16 8 0 1.674910 -1.248650 -1.126457 17 16 0 1.994113 -0.286964 -0.080182 18 1 0 0.194615 2.805571 -0.305509 19 1 0 1.083560 -0.028583 2.183011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395888 0.000000 3 C 2.418631 1.401995 0.000000 4 C 2.791058 2.431810 1.410769 0.000000 5 C 2.423539 2.810637 2.437081 1.399008 0.000000 6 C 1.400535 2.428355 2.801557 2.416058 1.396137 7 H 4.054331 2.671707 2.170829 3.427318 4.597587 8 H 1.089571 2.154890 3.405308 3.880220 3.408319 9 H 2.158395 1.088158 2.163864 3.420609 3.898786 10 C 3.786466 2.524487 1.483694 2.477991 3.768877 11 C 4.275086 3.773790 2.482574 1.496021 2.530843 12 H 3.411135 3.899468 3.424787 2.162147 1.088836 13 H 2.160020 3.411679 3.889700 3.403331 2.156955 14 H 4.881983 4.216280 2.865205 2.181714 3.296074 15 O 4.828540 4.147295 2.878827 2.399772 3.485114 16 O 4.403250 3.575169 3.015636 3.523066 4.405875 17 S 4.692187 3.692374 2.646681 3.014377 4.215347 18 H 4.841293 4.601770 3.434859 2.192079 2.689189 19 H 4.522989 3.311131 2.170475 2.835920 4.190510 6 7 8 9 10 6 C 0.000000 7 H 4.841578 0.000000 8 H 2.159301 4.744881 0.000000 9 H 3.413943 2.446457 2.482669 0.000000 10 C 4.274000 1.101987 4.666345 2.758501 0.000000 11 C 3.794610 3.885868 5.361501 4.641510 2.787247 12 H 2.159072 5.551371 4.307736 4.987614 4.636242 13 H 1.088453 5.909077 2.483474 4.308639 5.359788 14 H 4.518285 3.904618 5.962398 4.973063 2.840247 15 O 4.564595 3.654825 5.856621 4.840270 2.669032 16 O 4.768186 2.896343 5.115070 3.804289 2.650709 17 S 4.911130 2.459531 5.584320 4.037685 1.855750 18 H 4.064224 4.973546 5.907242 5.553535 3.880124 19 H 4.875518 1.766067 5.440313 3.561982 1.101924 11 12 13 14 15 11 C 0.000000 12 H 2.761513 0.000000 13 H 4.674889 2.486809 0.000000 14 H 1.106581 3.527008 5.428087 0.000000 15 O 1.442484 3.801949 5.467339 2.064437 0.000000 16 O 3.680954 5.123718 5.665617 4.330603 2.687270 17 S 2.739516 4.862157 5.907903 3.134337 1.683959 18 H 1.107259 2.467214 4.755011 1.804627 2.007898 19 H 2.787128 4.936589 5.953872 2.403546 2.887297 16 17 18 19 16 O 0.000000 17 S 1.456511 0.000000 18 H 4.393398 3.585072 0.000000 19 H 3.576429 2.453143 3.874970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246646 0.8534732 0.7048735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3657635066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000100 -0.000075 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) = -0.721627380058E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-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=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-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 -0.001649390 0.000163917 0.001521254 2 6 -0.000540665 -0.000457236 -0.000466228 3 6 0.000128700 -0.000930220 -0.001542220 4 6 0.000600079 -0.001034058 -0.002102341 5 6 -0.000116348 -0.000616728 -0.000648997 6 6 -0.001530291 0.000224536 0.001621768 7 1 -0.000041982 -0.000094184 -0.000080637 8 1 -0.000203153 0.000071948 0.000265980 9 1 -0.000044488 -0.000044594 -0.000057229 10 6 -0.000331268 -0.000917222 -0.000270390 11 6 0.000232981 -0.000456118 -0.002184659 12 1 0.000010249 -0.000061109 -0.000084647 13 1 -0.000187034 0.000073324 0.000301996 14 1 -0.000152247 0.000094953 -0.000213002 15 8 0.002487747 0.000298261 0.000946740 16 8 -0.001208060 0.003955596 -0.000780844 17 16 0.002679156 0.000016707 0.004041799 18 1 0.000028886 -0.000139398 -0.000304000 19 1 -0.000162873 -0.000148376 0.000035659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041799 RMS 0.001152533 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005766971 at pt 72 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.10298 # 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 -2.629663 -1.129496 -0.158496 2 6 0 -1.469924 -1.397145 0.571095 3 6 0 -0.514096 -0.387302 0.749778 4 6 0 -0.752705 0.900915 0.226389 5 6 0 -1.941390 1.174721 -0.458479 6 6 0 -2.869054 0.152520 -0.668509 7 1 0 0.958529 -1.711385 1.638713 8 1 0 -3.349659 -1.926815 -0.340167 9 1 0 -1.290464 -2.395494 0.965023 10 6 0 0.829345 -0.665752 1.315140 11 6 0 0.372106 1.886410 0.278371 12 1 0 -2.126710 2.171025 -0.856815 13 1 0 -3.774017 0.348660 -1.240612 14 1 0 0.640980 2.180266 1.311000 15 8 0 1.549598 1.315904 -0.327171 16 8 0 1.670997 -1.233525 -1.130158 17 16 0 1.999332 -0.286976 -0.072477 18 1 0 0.195924 2.797895 -0.325475 19 1 0 1.074063 -0.036193 2.185835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396042 0.000000 3 C 2.418974 1.401898 0.000000 4 C 2.791715 2.431935 1.410806 0.000000 5 C 2.423453 2.810124 2.436590 1.398923 0.000000 6 C 1.400352 2.428095 2.801566 2.416582 1.396270 7 H 4.055080 2.671318 2.170720 3.427403 4.597537 8 H 1.089549 2.155076 3.405657 3.880878 3.408335 9 H 2.158355 1.088157 2.163773 3.420684 3.898268 10 C 3.788324 2.524912 1.483915 2.478449 3.769620 11 C 4.277518 3.776308 2.485427 1.496363 2.530160 12 H 3.410872 3.898991 3.424427 2.162036 1.088869 13 H 2.159969 3.411592 3.889779 3.403734 2.156996 14 H 4.879657 4.219153 2.870815 2.180706 3.287980 15 O 4.845065 4.157527 2.884365 2.404006 3.496308 16 O 4.410286 3.575810 3.004144 3.502911 4.393192 17 S 4.705830 3.698973 2.646411 3.012328 4.220764 18 H 4.841097 4.601875 3.435954 2.191571 2.687098 19 H 4.517609 3.306274 2.169744 2.838078 4.189471 6 7 8 9 10 6 C 0.000000 7 H 4.842293 0.000000 8 H 2.159264 4.745825 0.000000 9 H 3.413612 2.445370 2.482632 0.000000 10 C 4.275815 1.102151 4.668447 2.758293 0.000000 11 C 3.795797 3.890829 5.364216 4.644388 2.792399 12 H 2.158910 5.551528 4.307530 4.987133 4.637128 13 H 1.088453 5.910269 2.483680 4.308508 5.362075 14 H 4.511159 3.918314 5.959838 4.978731 2.852248 15 O 4.581971 3.657668 5.875212 4.848731 2.672622 16 O 4.769308 2.898724 5.129495 3.809226 2.647683 17 S 4.924388 2.457719 5.601111 4.042897 1.854137 18 H 4.063222 4.977269 5.907136 5.553920 3.884545 19 H 4.871455 1.766058 5.433642 3.556357 1.101971 11 12 13 14 15 11 C 0.000000 12 H 2.759300 0.000000 13 H 4.675716 2.486349 0.000000 14 H 1.106783 3.515625 5.418275 0.000000 15 O 1.441751 3.811430 5.487332 2.063083 0.000000 16 O 3.661293 5.107666 5.671303 4.321360 2.675652 17 S 2.737621 4.866331 5.924537 3.137900 1.684148 18 H 1.107463 2.463720 4.753594 1.804879 2.007171 19 H 2.797779 4.937052 5.949163 2.421898 2.893009 16 17 18 19 16 O 0.000000 17 S 1.456862 0.000000 18 H 4.367574 3.582279 0.000000 19 H 3.575716 2.453363 3.887141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330535 0.8510544 0.7031979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3479595879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727267360315E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.29D-02 Max=7.97D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.001521809 0.000161451 0.001449969 2 6 -0.000554377 -0.000361563 -0.000326633 3 6 0.000048343 -0.000786441 -0.001346772 4 6 0.000473234 -0.000906109 -0.001909253 5 6 -0.000155544 -0.000579760 -0.000652847 6 6 -0.001402529 0.000198273 0.001468023 7 1 -0.000039791 -0.000073362 -0.000060144 8 1 -0.000181881 0.000067691 0.000250205 9 1 -0.000045765 -0.000034285 -0.000039332 10 6 -0.000332200 -0.000740586 -0.000296803 11 6 0.000165378 -0.000404570 -0.001964068 12 1 0.000006107 -0.000060818 -0.000089068 13 1 -0.000165090 0.000063864 0.000273963 14 1 -0.000156100 0.000091520 -0.000205073 15 8 0.002319148 0.000270269 0.001269355 16 8 -0.000671994 0.003472735 -0.000861317 17 16 0.002319340 -0.000129016 0.003304268 18 1 0.000034492 -0.000139304 -0.000281036 19 1 -0.000138961 -0.000109990 0.000016561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472735 RMS 0.001016768 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006825522 at pt 72 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.36851 # 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 -2.638733 -1.128458 -0.149836 2 6 0 -1.473231 -1.399195 0.569614 3 6 0 -0.513917 -0.391663 0.742000 4 6 0 -0.750018 0.895662 0.215232 5 6 0 -1.942280 1.171539 -0.462453 6 6 0 -2.877396 0.153471 -0.659967 7 1 0 0.955620 -1.716433 1.634827 8 1 0 -3.363762 -1.923105 -0.322867 9 1 0 -1.293798 -2.397787 0.962932 10 6 0 0.827303 -0.669982 1.313152 11 6 0 0.372709 1.884050 0.266868 12 1 0 -2.126269 2.167068 -0.863423 13 1 0 -3.787435 0.352939 -1.222788 14 1 0 0.629977 2.187966 1.299775 15 8 0 1.560075 1.316986 -0.320841 16 8 0 1.668851 -1.218803 -1.134518 17 16 0 2.004372 -0.287261 -0.065455 18 1 0 0.197537 2.789726 -0.346293 19 1 0 1.065010 -0.042649 2.187508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 C 2.419314 1.401828 0.000000 4 C 2.792415 2.432076 1.410828 0.000000 5 C 2.423378 2.809599 2.436089 1.398876 0.000000 6 C 1.400192 2.427823 2.801557 2.417139 1.396394 7 H 4.055873 2.671073 2.170643 3.427461 4.597476 8 H 1.089528 2.155252 3.406006 3.881579 3.408359 9 H 2.158309 1.088155 2.163691 3.420754 3.897735 10 C 3.789978 2.525283 1.484097 2.478833 3.770221 11 C 4.279909 3.778736 2.488117 1.496693 2.529576 12 H 3.410619 3.898499 3.424058 2.161953 1.088902 13 H 2.159926 3.411484 3.889826 3.404167 2.157038 14 H 4.876936 4.221889 2.876472 2.179603 3.279494 15 O 4.862039 4.167912 2.889732 2.408612 3.508233 16 O 4.419619 3.579006 2.994988 3.484783 4.382428 17 S 4.719444 3.705865 2.646632 3.010773 4.226319 18 H 4.840990 4.601892 3.436828 2.191038 2.685301 19 H 4.512191 3.301585 2.168943 2.839829 4.188119 6 7 8 9 10 6 C 0.000000 7 H 4.842998 0.000000 8 H 2.159248 4.746824 0.000000 9 H 3.413284 2.444497 2.482610 0.000000 10 C 4.277391 1.102270 4.670321 2.758085 0.000000 11 C 3.796987 3.895455 5.366882 4.647137 2.797221 12 H 2.158741 5.551655 4.307332 4.986631 4.637879 13 H 1.088451 5.911415 2.483894 4.308375 5.364063 14 H 4.503491 3.932256 5.956830 4.984326 2.864784 15 O 4.599992 3.659458 5.894265 4.857180 2.674870 16 O 4.772494 2.902690 5.146067 3.816620 2.645846 17 S 4.937546 2.456292 5.617749 4.048435 1.852708 18 H 4.062443 4.980461 5.907128 5.554137 3.888437 19 H 4.867150 1.766062 5.426980 3.551089 1.102066 11 12 13 14 15 11 C 0.000000 12 H 2.757272 0.000000 13 H 4.676556 2.485897 0.000000 14 H 1.107000 3.503820 5.407789 0.000000 15 O 1.441111 3.821801 5.508063 2.061573 0.000000 16 O 3.643016 5.093187 5.678840 4.314061 2.665358 17 S 2.736304 4.870594 5.940902 3.143178 1.684112 18 H 1.107656 2.460731 4.752492 1.805176 2.006519 19 H 2.807189 4.937134 5.944143 2.439871 2.895775 16 17 18 19 16 O 0.000000 17 S 1.457135 0.000000 18 H 4.342162 3.579298 0.000000 19 H 3.575447 2.453177 3.898077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412801 0.8483906 0.7013670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3139409548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732323682910E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.001396926 0.000163628 0.001381863 2 6 -0.000560293 -0.000273274 -0.000194160 3 6 -0.000005888 -0.000665793 -0.001187970 4 6 0.000372649 -0.000792807 -0.001731555 5 6 -0.000182755 -0.000537793 -0.000641585 6 6 -0.001265791 0.000174346 0.001310900 7 1 -0.000038016 -0.000060404 -0.000050394 8 1 -0.000162366 0.000064997 0.000235985 9 1 -0.000047445 -0.000024389 -0.000020659 10 6 -0.000320302 -0.000628556 -0.000334335 11 6 0.000105897 -0.000346690 -0.001766009 12 1 0.000001995 -0.000058992 -0.000089245 13 1 -0.000143779 0.000055064 0.000244239 14 1 -0.000157459 0.000087964 -0.000199887 15 8 0.002119137 0.000260462 0.001506516 16 8 -0.000245618 0.003020135 -0.000889719 17 16 0.002006186 -0.000212909 0.002681551 18 1 0.000038612 -0.000138628 -0.000258093 19 1 -0.000117839 -0.000086360 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020135 RMS 0.000901408 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008173556 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.63406 # 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 -2.647971 -1.127281 -0.140682 2 6 0 -1.476937 -1.400914 0.568823 3 6 0 -0.514009 -0.395748 0.734371 4 6 0 -0.747661 0.890551 0.204009 5 6 0 -1.943393 1.168301 -0.466751 6 6 0 -2.885741 0.154370 -0.651549 7 1 0 0.952538 -1.721160 1.630982 8 1 0 -3.377982 -1.919229 -0.304777 9 1 0 -1.297669 -2.399564 0.962063 10 6 0 0.825154 -0.674075 1.310702 11 6 0 0.372956 1.881809 0.255377 12 1 0 -2.126047 2.162914 -0.870683 13 1 0 -3.800604 0.356988 -1.205342 14 1 0 0.617772 2.196435 1.288347 15 8 0 1.570701 1.318130 -0.312843 16 8 0 1.668396 -1.204643 -1.139384 17 16 0 2.009226 -0.287733 -0.059123 18 1 0 0.199396 2.781131 -0.367842 19 1 0 1.056474 -0.048506 2.188196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419638 1.401782 0.000000 4 C 2.793141 2.432230 1.410831 0.000000 5 C 2.423314 2.809068 2.435587 1.398870 0.000000 6 C 1.400054 2.427539 2.801520 2.417711 1.396505 7 H 4.056495 2.670784 2.170573 3.427531 4.597378 8 H 1.089507 2.155412 3.406341 3.882308 3.408391 9 H 2.158255 1.088153 2.163618 3.420820 3.897196 10 C 3.791373 2.525530 1.484245 2.479228 3.770748 11 C 4.282229 3.781087 2.490665 1.497002 2.529038 12 H 3.410380 3.897998 3.423685 2.161901 1.088934 13 H 2.159889 3.411350 3.889833 3.404617 2.157077 14 H 4.873837 4.224504 2.882227 2.178424 3.270626 15 O 4.879229 4.178353 2.894833 2.413455 3.520653 16 O 4.431074 3.584635 2.988002 3.468699 4.373593 17 S 4.732967 3.713061 2.647266 3.009654 4.231949 18 H 4.840949 4.601840 3.437496 2.190484 2.683756 19 H 4.506699 3.296899 2.168087 2.841431 4.186713 6 7 8 9 10 6 C 0.000000 7 H 4.843547 0.000000 8 H 2.159251 4.747609 0.000000 9 H 3.412960 2.443586 2.482601 0.000000 10 C 4.278726 1.102358 4.671888 2.757760 0.000000 11 C 3.798114 3.899947 5.369469 4.649790 2.801916 12 H 2.158565 5.551760 4.307144 4.986118 4.638592 13 H 1.088446 5.912342 2.484108 4.308237 5.365744 14 H 4.495312 3.946773 5.953384 4.989848 2.878078 15 O 4.618327 3.660310 5.913546 4.865613 2.675933 16 O 4.777558 2.907605 5.164603 3.826415 2.644897 17 S 4.950467 2.455150 5.634194 4.054406 1.851407 18 H 4.061826 4.983286 5.907198 5.554228 3.891982 19 H 4.862753 1.766086 5.420232 3.545823 1.102198 11 12 13 14 15 11 C 0.000000 12 H 2.755367 0.000000 13 H 4.677327 2.485459 0.000000 14 H 1.107228 3.491572 5.396675 0.000000 15 O 1.440556 3.832857 5.529130 2.059928 0.000000 16 O 3.626252 5.080397 5.687970 4.308714 2.656520 17 S 2.735544 4.874914 5.956812 3.150065 1.683887 18 H 1.107838 2.458195 4.751618 1.805511 2.005959 19 H 2.815867 4.937161 5.939001 2.458038 2.896088 16 17 18 19 16 O 0.000000 17 S 1.457344 0.000000 18 H 4.317363 3.576131 0.000000 19 H 3.575456 2.452633 3.908294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492688 0.8455375 0.6994044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2650460465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736876350197E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.67D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 -0.001279119 0.000168741 0.001312605 2 6 -0.000560612 -0.000195487 -0.000076228 3 6 -0.000043938 -0.000566940 -0.001051053 4 6 0.000293614 -0.000695188 -0.001563741 5 6 -0.000196861 -0.000495792 -0.000620825 6 6 -0.001129836 0.000154041 0.001157327 7 1 -0.000036071 -0.000052912 -0.000047688 8 1 -0.000144671 0.000063387 0.000222254 9 1 -0.000049066 -0.000015495 -0.000003524 10 6 -0.000300670 -0.000560506 -0.000371840 11 6 0.000058806 -0.000292493 -0.001588954 12 1 -0.000001029 -0.000056438 -0.000087159 13 1 -0.000124129 0.000047433 0.000214498 14 1 -0.000155658 0.000083485 -0.000196539 15 8 0.001903046 0.000257554 0.001660025 16 8 0.000081436 0.002611465 -0.000880060 17 16 0.001742453 -0.000244003 0.002163176 18 1 0.000041703 -0.000137790 -0.000235205 19 1 -0.000099398 -0.000073063 -0.000007069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611465 RMS 0.000803430 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009782432 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.89963 # 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 -2.657327 -1.125936 -0.131081 2 6 0 -1.481041 -1.402283 0.568763 3 6 0 -0.514334 -0.399588 0.726910 4 6 0 -0.745604 0.885577 0.192813 5 6 0 -1.944670 1.165031 -0.471323 6 6 0 -2.893981 0.155229 -0.643369 7 1 0 0.949315 -1.725864 1.626775 8 1 0 -3.392272 -1.915141 -0.285975 9 1 0 -1.302127 -2.400796 0.962512 10 6 0 0.822952 -0.678200 1.307745 11 6 0 0.372864 1.879700 0.243932 12 1 0 -2.125988 2.158609 -0.878474 13 1 0 -3.813347 0.360804 -1.188536 14 1 0 0.604543 2.205613 1.276682 15 8 0 1.581286 1.319354 -0.303377 16 8 0 1.669503 -1.191122 -1.144611 17 16 0 2.013907 -0.288299 -0.053460 18 1 0 0.201459 2.772149 -0.389976 19 1 0 1.048496 -0.054238 2.188082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419949 1.401761 0.000000 4 C 2.793882 2.432388 1.410813 0.000000 5 C 2.423257 2.808529 2.435089 1.398904 0.000000 6 C 1.399938 2.427242 2.801465 2.418291 1.396600 7 H 4.056826 2.670342 2.170491 3.427626 4.597221 8 H 1.089486 2.155552 3.406665 3.883054 3.408426 9 H 2.158190 1.088153 2.163553 3.420878 3.896649 10 C 3.792497 2.525624 1.484361 2.479686 3.771249 11 C 4.284453 3.783371 2.493098 1.497285 2.528498 12 H 3.410154 3.897487 3.423311 2.161880 1.088965 13 H 2.159858 3.411192 3.889810 3.405079 2.157111 14 H 4.870402 4.227024 2.888115 2.177192 3.261414 15 O 4.896424 4.188769 2.899633 2.418425 3.533325 16 O 4.444430 3.592516 2.982995 3.454580 4.366580 17 S 4.746377 3.720590 2.648276 3.008910 4.237584 18 H 4.840945 4.601725 3.437980 2.189914 2.682408 19 H 4.501131 3.292108 2.167193 2.843087 4.185462 6 7 8 9 10 6 C 0.000000 7 H 4.843860 0.000000 8 H 2.159271 4.748033 0.000000 9 H 3.412641 2.442492 2.482597 0.000000 10 C 4.279841 1.102428 4.673123 2.757260 0.000000 11 C 3.799128 3.904439 5.371951 4.652376 2.806623 12 H 2.158384 5.551837 4.306967 4.985595 4.639320 13 H 1.088441 5.912961 2.484320 4.308094 5.367142 14 H 4.486685 3.962064 5.949541 4.995308 2.892240 15 O 4.636679 3.660359 5.932835 4.874019 2.676006 16 O 4.784275 2.912936 5.184884 3.838472 2.644577 17 S 4.963071 2.454209 5.650438 4.060903 1.850210 18 H 4.061308 4.985849 5.907317 5.554220 3.895307 19 H 4.858406 1.766136 5.413348 3.540309 1.102357 11 12 13 14 15 11 C 0.000000 12 H 2.753515 0.000000 13 H 4.677966 2.485039 0.000000 14 H 1.107460 3.478894 5.385014 0.000000 15 O 1.440076 3.844342 5.550170 2.058171 0.000000 16 O 3.610993 5.069248 5.698425 4.305184 2.649141 17 S 2.735267 4.879215 5.972154 3.158352 1.683499 18 H 1.108009 2.456027 4.750889 1.805876 2.005501 19 H 2.824237 4.937389 5.933913 2.476827 2.894475 16 17 18 19 16 O 0.000000 17 S 1.457502 0.000000 18 H 4.293267 3.572752 0.000000 19 H 3.575611 2.451798 3.918203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569790 0.8425423 0.6973363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2029766964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.740990881255E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.001169546 0.000175473 0.001240485 2 6 -0.000555916 -0.000129766 0.000023445 3 6 -0.000071071 -0.000487788 -0.000929038 4 6 0.000232472 -0.000612992 -0.001404522 5 6 -0.000198983 -0.000455902 -0.000593979 6 6 -0.000999955 0.000137979 0.001012386 7 1 -0.000033730 -0.000048910 -0.000048907 8 1 -0.000128706 0.000062509 0.000208514 9 1 -0.000050341 -0.000007852 0.000010972 10 6 -0.000276747 -0.000520324 -0.000402433 11 6 0.000024855 -0.000246447 -0.001430727 12 1 -0.000002658 -0.000053614 -0.000083847 13 1 -0.000106547 0.000041138 0.000186043 14 1 -0.000150729 0.000077835 -0.000194031 15 8 0.001681589 0.000254982 0.001736727 16 8 0.000322883 0.002254181 -0.000845360 17 16 0.001522736 -0.000237345 0.001739986 18 1 0.000043942 -0.000136740 -0.000212522 19 1 -0.000083547 -0.000066416 -0.000013193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254181 RMS 0.000719648 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011613379 at pt 72 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.16522 # 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 -2.666763 -1.124395 -0.121095 2 6 0 -1.485535 -1.403308 0.569437 3 6 0 -0.514858 -0.403226 0.719649 4 6 0 -0.743805 0.880719 0.181733 5 6 0 -1.946045 1.161740 -0.476125 6 6 0 -2.902037 0.156067 -0.635508 7 1 0 0.945999 -1.730770 1.621921 8 1 0 -3.406597 -1.910792 -0.266568 9 1 0 -1.307198 -2.401492 0.964286 10 6 0 0.820737 -0.682489 1.304281 11 6 0 0.372468 1.877707 0.232557 12 1 0 -2.126001 2.154183 -0.886715 13 1 0 -3.825545 0.364416 -1.172550 14 1 0 0.590510 2.215400 1.264741 15 8 0 1.591658 1.320653 -0.292692 16 8 0 1.672015 -1.178241 -1.150085 17 16 0 2.018438 -0.288880 -0.048411 18 1 0 0.203693 2.762803 -0.412547 19 1 0 1.041083 -0.060211 2.187345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420254 1.401764 0.000000 4 C 2.794630 2.432541 1.410774 0.000000 5 C 2.423200 2.807979 2.434603 1.398975 0.000000 6 C 1.399842 2.426937 2.801407 2.418878 1.396676 7 H 4.056827 2.669702 2.170385 3.427747 4.596991 8 H 1.089466 2.155673 3.406983 3.883808 3.408458 9 H 2.158111 1.088155 2.163497 3.420923 3.896092 10 C 3.793367 2.525562 1.484452 2.480227 3.771752 11 C 4.286561 3.785594 2.495448 1.497542 2.527912 12 H 3.409938 3.896963 3.422942 2.161888 1.088995 13 H 2.159836 3.411014 3.889774 3.405551 2.157141 14 H 4.866682 4.229475 2.894160 2.175931 3.251911 15 O 4.913436 4.199088 2.904135 2.423429 3.546017 16 O 4.459452 3.602434 2.979759 3.442273 4.361203 17 S 4.759672 3.728473 2.649638 3.008474 4.243154 18 H 4.840947 4.601551 3.438303 2.189329 2.681196 19 H 4.495498 3.287147 2.166274 2.844934 4.184516 6 7 8 9 10 6 C 0.000000 7 H 4.843916 0.000000 8 H 2.159306 4.748041 0.000000 9 H 3.412325 2.441158 2.482592 0.000000 10 C 4.280772 1.102487 4.674040 2.756570 0.000000 11 C 3.799995 3.909012 5.374307 4.654917 2.811430 12 H 2.158195 5.551873 4.306801 4.985060 4.640090 13 H 1.088435 5.913248 2.484530 4.307945 5.368300 14 H 4.477687 3.978216 5.945353 5.000726 2.907289 15 O 4.654791 3.659754 5.951930 4.882389 2.675298 16 O 4.792402 2.918288 5.206681 3.852611 2.644685 17 S 4.975313 2.453402 5.666498 4.067990 1.849106 18 H 4.060831 4.988214 5.907452 5.554134 3.898498 19 H 4.854222 1.766214 5.406311 3.534388 1.102535 11 12 13 14 15 11 C 0.000000 12 H 2.751646 0.000000 13 H 4.678428 2.484637 0.000000 14 H 1.107693 3.465825 5.372902 0.000000 15 O 1.439659 3.855985 5.570873 2.056323 0.000000 16 O 3.597129 5.059579 5.709944 4.303236 2.643114 17 S 2.735372 4.883409 5.986871 3.167770 1.682976 18 H 1.108170 2.454124 4.750224 1.806259 2.005146 19 H 2.832625 4.937996 5.929020 2.496521 2.891452 16 17 18 19 16 O 0.000000 17 S 1.457621 0.000000 18 H 4.269867 3.569127 0.000000 19 H 3.575822 2.450738 3.928113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643999 0.8394445 0.6951906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1297124109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744719319049E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 -0.001067781 0.000182691 0.001165226 2 6 -0.000545908 -0.000076161 0.000103699 3 6 -0.000090275 -0.000425407 -0.000818732 4 6 0.000185781 -0.000544415 -0.001254359 5 6 -0.000191590 -0.000418767 -0.000563000 6 6 -0.000878911 0.000125815 0.000879291 7 1 -0.000031035 -0.000046846 -0.000051778 8 1 -0.000114272 0.000062056 0.000194610 9 1 -0.000051053 -0.000001487 0.000022435 10 6 -0.000251075 -0.000496188 -0.000422601 11 6 0.000002799 -0.000209637 -0.001288987 12 1 -0.000003050 -0.000050742 -0.000079816 13 1 -0.000091060 0.000036089 0.000159759 14 1 -0.000143117 0.000071098 -0.000191534 15 8 0.001463023 0.000249251 0.001747454 16 8 0.000493422 0.001949803 -0.000795849 17 16 0.001338805 -0.000208188 0.001401177 18 1 0.000045429 -0.000135277 -0.000190293 19 1 -0.000070133 -0.000063688 -0.000016702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949803 RMS 0.000647031 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013619320 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.43084 # 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 -2.676249 -1.122639 -0.110784 2 6 0 -1.490399 -1.404007 0.570817 3 6 0 -0.515557 -0.406714 0.712618 4 6 0 -0.742224 0.875947 0.170842 5 6 0 -1.947452 1.158434 -0.481119 6 6 0 -2.909861 0.156909 -0.628011 7 1 0 0.942639 -1.736031 1.616251 8 1 0 -3.420932 -1.906142 -0.246665 9 1 0 -1.312882 -2.401685 0.967323 10 6 0 0.818539 -0.687032 1.300340 11 6 0 0.371818 1.875796 0.221261 12 1 0 -2.125990 2.149656 -0.895341 13 1 0 -3.837134 0.367867 -1.157481 14 1 0 0.575896 2.225672 1.252490 15 8 0 1.601681 1.322007 -0.281052 16 8 0 1.675763 -1.165943 -1.155721 17 16 0 2.022841 -0.289414 -0.043899 18 1 0 0.206074 2.753108 -0.435420 19 1 0 1.034211 -0.066685 2.186150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.420563 1.401791 0.000000 4 C 2.795373 2.432681 1.410715 0.000000 5 C 2.423136 2.807414 2.434136 1.399080 0.000000 6 C 1.399764 2.426627 2.801365 2.419469 1.396732 7 H 4.056507 2.668866 2.170247 3.427885 4.596685 8 H 1.089447 2.155776 3.407302 3.884560 3.408481 9 H 2.158018 1.088158 2.163448 3.420950 3.895524 10 C 3.794017 2.525362 1.484523 2.480857 3.772274 11 C 4.288540 3.787764 2.497743 1.497775 2.527243 12 H 3.409726 3.896424 3.422580 2.161918 1.089025 13 H 2.159823 3.410824 3.889745 3.406032 2.157165 14 H 4.862731 4.231883 2.900378 2.174664 3.242172 15 O 4.930109 4.209252 2.908360 2.428389 3.558529 16 O 4.475911 3.614166 2.978087 3.431581 4.357236 17 S 4.772859 3.736717 2.651328 3.008282 4.248606 18 H 4.840928 4.601319 3.438490 2.188734 2.680064 19 H 4.489817 3.281979 2.165340 2.847059 4.183964 6 7 8 9 10 6 C 0.000000 7 H 4.843726 0.000000 8 H 2.159351 4.747646 0.000000 9 H 3.412013 2.439585 2.482580 0.000000 10 C 4.281558 1.102542 4.674673 2.755701 0.000000 11 C 3.800691 3.913710 5.376519 4.657431 2.816392 12 H 2.157999 5.551859 4.306641 4.984512 4.640912 13 H 1.088429 5.913223 2.484739 4.307790 5.369264 14 H 4.468396 3.995237 5.940874 5.006120 2.923185 15 O 4.672456 3.658646 5.970659 4.890705 2.674014 16 O 4.801704 2.923406 5.229778 3.868640 2.645076 17 S 4.987177 2.452680 5.682393 4.075697 1.848086 18 H 4.060343 4.990415 5.907572 5.553989 3.901607 19 H 4.850278 1.766320 5.399119 3.527975 1.102725 11 12 13 14 15 11 C 0.000000 12 H 2.749699 0.000000 13 H 4.678681 2.484251 0.000000 14 H 1.107923 3.452411 5.360432 0.000000 15 O 1.439293 3.867543 5.590995 2.054409 0.000000 16 O 3.584485 5.051170 5.722291 4.302586 2.638263 17 S 2.735749 4.887414 6.000949 3.178039 1.682347 18 H 1.108321 2.452387 4.749555 1.806653 2.004894 19 H 2.841265 4.939091 5.924416 2.517276 2.887486 16 17 18 19 16 O 0.000000 17 S 1.457709 0.000000 18 H 4.247091 3.565230 0.000000 19 H 3.576040 2.449514 3.938232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715421 0.8362772 0.6929934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473305885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 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) = -0.748102158735E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000972687 0.000189195 0.001087337 2 6 -0.000530366 -0.000033724 0.000164954 3 6 -0.000103361 -0.000376183 -0.000718647 4 6 0.000150361 -0.000486947 -0.001113998 5 6 -0.000177901 -0.000384351 -0.000529034 6 6 -0.000767931 0.000116797 0.000759629 7 1 -0.000028151 -0.000045586 -0.000054857 8 1 -0.000101111 0.000061754 0.000180554 9 1 -0.000051047 0.000003683 0.000030890 10 6 -0.000225439 -0.000479872 -0.000431402 11 6 -0.000009489 -0.000181260 -0.001161541 12 1 -0.000002574 -0.000047919 -0.000075297 13 1 -0.000077525 0.000032067 0.000136136 14 1 -0.000133463 0.000063544 -0.000188519 15 8 0.001253811 0.000239147 0.001705377 16 8 0.000606958 0.001694946 -0.000738663 17 16 0.001182569 -0.000169062 0.001134278 18 1 0.000046265 -0.000133236 -0.000168794 19 1 -0.000058919 -0.000062994 -0.000018402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705377 RMS 0.000582996 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015763955 at pt 72 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.69648 # 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 -2.685760 -1.120654 -0.100208 2 6 0 -1.495608 -1.404408 0.572855 3 6 0 -0.516410 -0.410101 0.705836 4 6 0 -0.740822 0.871229 0.160189 5 6 0 -1.948839 1.155116 -0.486266 6 6 0 -2.917422 0.157776 -0.620895 7 1 0 0.939273 -1.741745 1.609684 8 1 0 -3.435254 -1.901162 -0.226371 9 1 0 -1.319155 -2.401417 0.971524 10 6 0 0.816376 -0.691887 1.295970 11 6 0 0.370966 1.873929 0.210040 12 1 0 -2.125876 2.145042 -0.904295 13 1 0 -3.848091 0.371206 -1.143360 14 1 0 0.560908 2.236313 1.239892 15 8 0 1.611256 1.323388 -0.268711 16 8 0 1.680589 -1.154131 -1.161464 17 16 0 2.027137 -0.289863 -0.039834 18 1 0 0.208588 2.743066 -0.458487 19 1 0 1.027835 -0.073831 2.184639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420882 1.401841 0.000000 4 C 2.796102 2.432801 1.410638 0.000000 5 C 2.423060 2.806834 2.433694 1.399214 0.000000 6 C 1.399702 2.426317 2.801349 2.420060 1.396769 7 H 4.055903 2.667856 2.170076 3.428030 4.596303 8 H 1.089428 2.155865 3.407627 3.885299 3.408491 9 H 2.157910 1.088164 2.163407 3.420957 3.894943 10 C 3.794484 2.525045 1.484580 2.481571 3.772824 11 C 4.290379 3.789885 2.500009 1.497987 2.526466 12 H 3.409515 3.895870 3.422230 2.161966 1.089056 13 H 2.159821 3.410626 3.889738 3.406520 2.157184 14 H 4.858595 4.234270 2.906774 2.173410 3.232250 15 O 4.946319 4.219207 2.912334 2.433244 3.570703 16 O 4.493594 3.627496 2.977783 3.422292 4.354453 17 S 4.785943 3.745308 2.653321 3.008279 4.253898 18 H 4.840862 4.601032 3.438566 2.188130 2.678964 19 H 4.484099 3.276591 2.164400 2.849506 4.183854 6 7 8 9 10 6 C 0.000000 7 H 4.843321 0.000000 8 H 2.159405 4.746893 0.000000 9 H 3.411705 2.437809 2.482555 0.000000 10 C 4.282236 1.102598 4.675064 2.754678 0.000000 11 C 3.801200 3.918555 5.378576 4.659931 2.821533 12 H 2.157796 5.551787 4.306485 4.983953 4.641786 13 H 1.088424 5.912924 2.484947 4.307632 5.370079 14 H 4.458881 4.013085 5.936155 5.011506 2.939857 15 O 4.689521 3.657180 5.988888 4.898946 2.672339 16 O 4.811966 2.928156 5.253979 3.886364 2.645660 17 S 4.998667 2.452003 5.698140 4.084015 1.847144 18 H 4.059808 4.992470 5.907649 5.553795 3.904667 19 H 4.846619 1.766452 5.391778 3.521032 1.102923 11 12 13 14 15 11 C 0.000000 12 H 2.747629 0.000000 13 H 4.678708 2.483881 0.000000 14 H 1.108150 3.438703 5.347689 0.000000 15 O 1.438964 3.878819 5.610359 2.052449 0.000000 16 O 3.572854 5.043794 5.735266 4.302942 2.634372 17 S 2.736299 4.891173 6.014406 3.188901 1.681642 18 H 1.108464 2.450735 4.748833 1.807047 2.004739 19 H 2.850314 4.940729 5.920159 2.539160 2.882972 16 17 18 19 16 O 0.000000 17 S 1.457776 0.000000 18 H 4.224821 3.561046 0.000000 19 H 3.576246 2.448173 3.948694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784302 0.8330669 0.6907681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9578205311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 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) = -0.751170882916E-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000883153 0.000194005 0.001007526 2 6 -0.000509209 -0.000000967 0.000208653 3 6 -0.000111620 -0.000336686 -0.000628007 4 6 0.000123332 -0.000437854 -0.000984061 5 6 -0.000160920 -0.000352276 -0.000492716 6 6 -0.000667440 0.000109865 0.000653814 7 1 -0.000025256 -0.000044374 -0.000057334 8 1 -0.000088975 0.000061363 0.000166414 9 1 -0.000050237 0.000007788 0.000036582 10 6 -0.000200936 -0.000465955 -0.000429580 11 6 -0.000014320 -0.000159630 -0.001046507 12 1 -0.000001638 -0.000045169 -0.000070397 13 1 -0.000065744 0.000028816 0.000115353 14 1 -0.000122463 0.000055503 -0.000184773 15 8 0.001058732 0.000224973 0.001624299 16 8 0.000675580 0.001483066 -0.000678178 17 16 0.001047316 -0.000128786 0.000926124 18 1 0.000046565 -0.000130574 -0.000148261 19 1 -0.000049615 -0.000063111 -0.000018952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624299 RMS 0.000525548 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018036632 at pt 72 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.96214 # 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 -2.695273 -1.118434 -0.089421 2 6 0 -1.501127 -1.404538 0.575491 3 6 0 -0.517397 -0.413426 0.699315 4 6 0 -0.739566 0.866541 0.149806 5 6 0 -1.950170 1.151787 -0.491532 6 6 0 -2.924711 0.158688 -0.614153 7 1 0 0.935928 -1.747961 1.602201 8 1 0 -3.449540 -1.895836 -0.205786 9 1 0 -1.325974 -2.400738 0.976768 10 6 0 0.814255 -0.697085 1.291224 11 6 0 0.369961 1.872069 0.198878 12 1 0 -2.125606 2.140350 -0.913523 13 1 0 -3.858424 0.374477 -1.130169 14 1 0 0.545718 2.247220 1.226914 15 8 0 1.620316 1.324766 -0.255890 16 8 0 1.686346 -1.142698 -1.167275 17 16 0 2.031343 -0.290208 -0.036127 18 1 0 0.211230 2.732678 -0.481674 19 1 0 1.021904 -0.081747 2.182923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421215 1.401913 0.000000 4 C 2.796810 2.432896 1.410544 0.000000 5 C 2.422969 2.806239 2.433279 1.399372 0.000000 6 C 1.399653 2.426009 2.801370 2.420650 1.396786 7 H 4.055060 2.666704 2.169872 3.428170 4.595848 8 H 1.089409 2.155940 3.407962 3.886017 3.408485 9 H 2.157787 1.088171 2.163374 3.420943 3.894350 10 C 3.794800 2.524631 1.484627 2.482362 3.773406 11 C 4.292073 3.791960 2.502265 1.498181 2.525565 12 H 3.409302 3.895301 3.421893 2.162028 1.089087 13 H 2.159828 3.410427 3.889763 3.407013 2.157198 14 H 4.854317 4.236657 2.913350 2.172186 3.222186 15 O 4.961980 4.228913 2.916084 2.437950 3.582432 16 O 4.512310 3.642222 2.978671 3.414204 4.352647 17 S 4.798927 3.754219 2.655586 3.008417 4.259013 18 H 4.840732 4.600687 3.438546 2.187521 2.677865 19 H 4.478356 3.270978 2.163458 2.852295 4.184201 6 7 8 9 10 6 C 0.000000 7 H 4.842734 0.000000 8 H 2.159463 4.745842 0.000000 9 H 3.411401 2.435875 2.482517 0.000000 10 C 4.282836 1.102657 4.675253 2.753525 0.000000 11 C 3.801520 3.923550 5.380469 4.662423 2.826865 12 H 2.157585 5.551650 4.306331 4.983382 4.642707 13 H 1.088419 5.912393 2.485154 4.307470 5.370784 14 H 4.449199 4.031696 5.931241 5.016904 2.957225 15 O 4.705886 3.655481 6.006515 4.907082 2.670427 16 O 4.823007 2.932484 5.279110 3.905593 2.646381 17 S 5.009800 2.451346 5.713747 4.092906 1.846270 18 H 4.059199 4.994382 5.907663 5.553558 3.907695 19 H 4.843265 1.766606 5.384297 3.513554 1.103125 11 12 13 14 15 11 C 0.000000 12 H 2.745408 0.000000 13 H 4.678503 2.483526 0.000000 14 H 1.108371 3.424743 5.334742 0.000000 15 O 1.438660 3.889678 5.628855 2.050461 0.000000 16 O 3.562031 5.037239 5.748710 4.304035 2.631228 17 S 2.736943 4.894657 6.027279 3.200140 1.680887 18 H 1.108601 2.449111 4.748024 1.807436 2.004674 19 H 2.859870 4.942925 5.916275 2.562186 2.878226 16 17 18 19 16 O 0.000000 17 S 1.457827 0.000000 18 H 4.202922 3.556566 0.000000 19 H 3.576440 2.446754 3.959578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850947 0.8298349 0.6885336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8629588608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 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) = -0.753950490270E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 -0.000798155 0.000196228 0.000926681 2 6 -0.000482875 0.000023640 0.000236660 3 6 -0.000115909 -0.000303789 -0.000546349 4 6 0.000102465 -0.000394837 -0.000864734 5 6 -0.000143292 -0.000322162 -0.000454549 6 6 -0.000577274 0.000104264 0.000561412 7 1 -0.000022484 -0.000042758 -0.000058832 8 1 -0.000077671 0.000060692 0.000152286 9 1 -0.000048603 0.000010965 0.000039859 10 6 -0.000178129 -0.000451088 -0.000418766 11 6 -0.000013822 -0.000142840 -0.000942369 12 1 -0.000000596 -0.000042477 -0.000065161 13 1 -0.000055521 0.000026104 0.000097373 14 1 -0.000110754 0.000047293 -0.000180341 15 8 0.000880900 0.000207851 0.001517234 16 8 0.000709208 0.001306234 -0.000616771 17 16 0.000927965 -0.000092666 0.000764075 18 1 0.000046460 -0.000127379 -0.000128855 19 1 -0.000041912 -0.000063275 -0.000018851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517234 RMS 0.000473257 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020466050 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.22782 # 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 -2.704765 -1.115983 -0.078475 2 6 0 -1.506914 -1.404427 0.578656 3 6 0 -0.518503 -0.416717 0.693055 4 6 0 -0.738428 0.861863 0.139710 5 6 0 -1.951425 1.148453 -0.496879 6 6 0 -2.931731 0.159658 -0.607762 7 1 0 0.932619 -1.754693 1.593825 8 1 0 -3.463761 -1.890161 -0.185000 9 1 0 -1.333276 -2.399694 0.982919 10 6 0 0.812182 -0.702635 1.286155 11 6 0 0.368848 1.870185 0.187752 12 1 0 -2.125156 2.135594 -0.922964 13 1 0 -3.868165 0.377714 -1.117850 14 1 0 0.530461 2.258323 1.213518 15 8 0 1.628828 1.326114 -0.242765 16 8 0 1.692905 -1.131540 -1.173128 17 16 0 2.035473 -0.290445 -0.032697 18 1 0 0.213999 2.721935 -0.504946 19 1 0 1.016366 -0.090477 2.181088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421565 1.402004 0.000000 4 C 2.797493 2.432965 1.410435 0.000000 5 C 2.422860 2.805630 2.432892 1.399550 0.000000 6 C 1.399614 2.425707 2.801429 2.421236 1.396785 7 H 4.054023 2.665441 2.169636 3.428296 4.595324 8 H 1.089391 2.156005 3.408308 3.886710 3.408460 9 H 2.157650 1.088180 2.163349 3.420907 3.893746 10 C 3.794995 2.524138 1.484668 2.483220 3.774024 11 C 4.293620 3.793991 2.504524 1.498359 2.524537 12 H 3.409085 3.894719 3.421570 2.162101 1.089118 13 H 2.159845 3.410230 3.889825 3.407508 2.157205 14 H 4.849936 4.239067 2.920110 2.171000 3.212013 15 O 4.977034 4.238333 2.919632 2.442482 3.593655 16 O 4.531888 3.658149 2.980593 3.407136 4.351646 17 S 4.811805 3.763404 2.658091 3.008665 4.263947 18 H 4.840524 4.600282 3.438444 2.186907 2.676747 19 H 4.472595 3.265148 2.162520 2.855429 4.185001 6 7 8 9 10 6 C 0.000000 7 H 4.841996 0.000000 8 H 2.159524 4.744547 0.000000 9 H 3.411101 2.433827 2.482464 0.000000 10 C 4.283381 1.102720 4.675276 2.752263 0.000000 11 C 3.801653 3.928691 5.382196 4.664910 2.832390 12 H 2.157368 5.551445 4.306176 4.982801 4.643673 13 H 1.088415 5.911672 2.485359 4.307307 5.371410 14 H 4.439395 4.051007 5.926178 5.022332 2.975217 15 O 4.721498 3.653648 6.023473 4.915080 2.668395 16 O 4.834675 2.936389 5.305007 3.926134 2.647207 17 S 5.020598 2.450690 5.729211 4.102302 1.845457 18 H 4.058503 4.996143 5.907597 5.553277 3.910696 19 H 4.840219 1.766778 5.376687 3.505554 1.103328 11 12 13 14 15 11 C 0.000000 12 H 2.743026 0.000000 13 H 4.678071 2.483184 0.000000 14 H 1.108587 3.410560 5.321643 0.000000 15 O 1.438370 3.900042 5.646430 2.048459 0.000000 16 O 3.551826 5.031335 5.762500 4.305638 2.628639 17 S 2.737619 4.897864 6.039614 3.211593 1.680105 18 H 1.108732 2.447485 4.747113 1.807817 2.004694 19 H 2.869993 4.945674 5.912769 2.586340 2.873483 16 17 18 19 16 O 0.000000 17 S 1.457866 0.000000 18 H 4.181255 3.551791 0.000000 19 H 3.576630 2.445283 3.970923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915672 0.8265983 0.6863041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7642586203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 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) = -0.756461573333E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000717200 0.000195518 0.000845506 2 6 -0.000451735 0.000041604 0.000251127 3 6 -0.000116978 -0.000275402 -0.000473245 4 6 0.000085878 -0.000355896 -0.000756061 5 6 -0.000126572 -0.000293549 -0.000414868 6 6 -0.000497070 0.000099093 0.000481579 7 1 -0.000019911 -0.000040518 -0.000059236 8 1 -0.000067073 0.000059600 0.000138275 9 1 -0.000046191 0.000013336 0.000041092 10 6 -0.000157192 -0.000433422 -0.000400868 11 6 -0.000009692 -0.000129139 -0.000847961 12 1 0.000000298 -0.000039808 -0.000059637 13 1 -0.000046675 0.000023754 0.000082029 14 1 -0.000098867 0.000039167 -0.000175450 15 8 0.000721827 0.000189204 0.001395441 16 8 0.000715681 0.001156549 -0.000555627 17 16 0.000820909 -0.000063211 0.000636998 18 1 0.000046088 -0.000123838 -0.000110642 19 1 -0.000035525 -0.000063043 -0.000018453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395441 RMS 0.000425145 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023119386 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.49350 # 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 -2.714212 -1.113311 -0.067416 2 6 0 -1.512921 -1.404102 0.582276 3 6 0 -0.519709 -0.419991 0.687048 4 6 0 -0.737390 0.857188 0.129903 5 6 0 -1.952603 1.145117 -0.502266 6 6 0 -2.938496 0.160694 -0.601687 7 1 0 0.929350 -1.761927 1.584604 8 1 0 -3.477882 -1.884151 -0.164103 9 1 0 -1.340986 -2.398329 0.989840 10 6 0 0.810154 -0.708529 1.280810 11 6 0 0.367661 1.868255 0.176626 12 1 0 -2.124532 2.130787 -0.932551 13 1 0 -3.877363 0.380945 -1.106322 14 1 0 0.515233 2.269585 1.199657 15 8 0 1.636784 1.327409 -0.229465 16 8 0 1.700149 -1.120570 -1.179001 17 16 0 2.039533 -0.290581 -0.029477 18 1 0 0.216905 2.710819 -0.528304 19 1 0 1.011170 -0.100022 2.179194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421932 1.402113 0.000000 4 C 2.798147 2.433007 1.410312 0.000000 5 C 2.422734 2.805008 2.432533 1.399744 0.000000 6 C 1.399584 2.425411 2.801529 2.421817 1.396767 7 H 4.052829 2.664093 2.169371 3.428402 4.594735 8 H 1.089373 2.156061 3.408666 3.887373 3.408416 9 H 2.157502 1.088190 2.163331 3.420849 3.893131 10 C 3.795092 2.523579 1.484703 2.484140 3.774678 11 C 4.295024 3.795980 2.506796 1.498525 2.523380 12 H 3.408863 3.894125 3.421261 2.162181 1.089150 13 H 2.159871 3.410035 3.889925 3.408004 2.157208 14 H 4.845490 4.241526 2.927062 2.169863 3.201747 15 O 4.991447 4.247437 2.922989 2.446826 3.604351 16 O 4.552170 3.675093 2.983406 3.400933 4.351310 17 S 4.824564 3.772811 2.660803 3.008999 4.268713 18 H 4.840231 4.599811 3.438263 2.186290 2.675605 19 H 4.466820 3.259111 2.161590 2.858899 4.186233 6 7 8 9 10 6 C 0.000000 7 H 4.841134 0.000000 8 H 2.159585 4.743059 0.000000 9 H 3.410806 2.431703 2.482395 0.000000 10 C 4.283891 1.102790 4.675159 2.750908 0.000000 11 C 3.801606 3.933970 5.383758 4.667390 2.838105 12 H 2.157145 5.551170 4.306018 4.982211 4.644681 13 H 1.088411 5.910793 2.485563 4.307141 5.371980 14 H 4.429504 4.070966 5.921007 5.027822 2.993781 15 O 4.736345 3.651754 6.039718 4.922900 2.666326 16 O 4.846850 2.939895 5.331517 3.947789 2.648120 17 S 5.031088 2.450025 5.744515 4.112118 1.844696 18 H 4.057718 4.997741 5.907439 5.552943 3.913666 19 H 4.837471 1.766963 5.368960 3.497058 1.103531 11 12 13 14 15 11 C 0.000000 12 H 2.740479 0.000000 13 H 4.677422 2.482853 0.000000 14 H 1.108799 3.396165 5.308427 0.000000 15 O 1.438088 3.909890 5.663081 2.046451 0.000000 16 O 3.542078 5.025956 5.776544 4.307573 2.626449 17 S 2.738285 4.900816 6.051463 3.223152 1.679314 18 H 1.108859 2.445849 4.746098 1.808186 2.004790 19 H 2.880711 4.948948 5.909627 2.611606 2.868901 16 17 18 19 16 O 0.000000 17 S 1.457898 0.000000 18 H 4.159682 3.546718 0.000000 19 H 3.576826 2.443782 3.982742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978774 0.8233714 0.6840900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6629768647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 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) = -0.758721811761E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000639838 0.000191554 0.000764895 2 6 -0.000416713 0.000054082 0.000254075 3 6 -0.000115285 -0.000249772 -0.000408274 4 6 0.000072435 -0.000319803 -0.000657652 5 6 -0.000111932 -0.000266178 -0.000374172 6 6 -0.000426113 0.000094081 0.000413138 7 1 -0.000017567 -0.000037595 -0.000058576 8 1 -0.000057113 0.000058001 0.000124487 9 1 -0.000043089 0.000014998 0.000040646 10 6 -0.000138084 -0.000412158 -0.000377715 11 6 -0.000003196 -0.000117115 -0.000762381 12 1 0.000000894 -0.000037125 -0.000053881 13 1 -0.000039041 0.000021643 0.000069084 14 1 -0.000087196 0.000031289 -0.000170434 15 8 0.000581682 0.000170360 0.001267915 16 8 0.000701090 0.001027147 -0.000495336 17 16 0.000723682 -0.000041023 0.000535762 18 1 0.000045587 -0.000120206 -0.000093598 19 1 -0.000030202 -0.000062183 -0.000017985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267915 RMS 0.000380561 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026117472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.75919 # 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 -2.723586 -1.110433 -0.056292 2 6 0 -1.519097 -1.403588 0.586274 3 6 0 -0.520999 -0.423257 0.681277 4 6 0 -0.736437 0.852511 0.120380 5 6 0 -1.953712 1.141791 -0.507652 6 6 0 -2.945025 0.161802 -0.595883 7 1 0 0.926122 -1.769632 1.574599 8 1 0 -3.491860 -1.877832 -0.143179 9 1 0 -1.349016 -2.396684 0.997386 10 6 0 0.808172 -0.714748 1.275231 11 6 0 0.366431 1.866266 0.165456 12 1 0 -2.123760 2.125948 -0.942207 13 1 0 -3.886075 0.384189 -1.095483 14 1 0 0.500094 2.281006 1.185269 15 8 0 1.644195 1.328635 -0.216074 16 8 0 1.707969 -1.109722 -1.184871 17 16 0 2.043529 -0.290629 -0.026411 18 1 0 0.219963 2.699301 -0.551794 19 1 0 1.006272 -0.110356 2.177281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.422315 1.402239 0.000000 4 C 2.798772 2.433022 1.410178 0.000000 5 C 2.422591 2.804375 2.432200 1.399952 0.000000 6 C 1.399562 2.425121 2.801666 2.422390 1.396734 7 H 4.051508 2.662681 2.169080 3.428482 4.594083 8 H 1.089355 2.156108 3.409037 3.888006 3.408352 9 H 2.157342 1.088201 2.163320 3.420769 3.892506 10 C 3.795107 2.522963 1.484737 2.485115 3.775369 11 C 4.296291 3.797927 2.509087 1.498682 2.522102 12 H 3.408636 3.893520 3.420964 2.162267 1.089183 13 H 2.159906 3.409844 3.890062 3.408499 2.157205 14 H 4.841017 4.244073 2.934225 2.168777 3.191388 15 O 5.005207 4.256199 2.926163 2.450981 3.614535 16 O 4.573005 3.692868 2.986979 3.395462 4.351534 17 S 4.837185 3.782376 2.663685 3.009407 4.273331 18 H 4.839843 4.599263 3.438002 2.185669 2.674443 19 H 4.461037 3.252882 2.160669 2.862689 4.187869 6 7 8 9 10 6 C 0.000000 7 H 4.840166 0.000000 8 H 2.159647 4.741417 0.000000 9 H 3.410514 2.429531 2.482313 0.000000 10 C 4.284378 1.102866 4.674925 2.749467 0.000000 11 C 3.801391 3.939377 5.385159 4.669862 2.844006 12 H 2.156916 5.550823 4.305856 4.981612 4.645731 13 H 1.088407 5.909782 2.485765 4.306974 5.372513 14 H 4.419545 4.091545 5.915776 5.033418 3.012897 15 O 4.750442 3.649849 6.055230 4.930498 2.664271 16 O 4.859428 2.943033 5.358483 3.970350 2.649102 17 S 5.041296 2.449344 5.759634 4.122256 1.843979 18 H 4.056845 4.999157 5.907177 5.552542 3.916598 19 H 4.835004 1.767157 5.361129 3.488099 1.103734 11 12 13 14 15 11 C 0.000000 12 H 2.737773 0.000000 13 H 4.676571 2.482533 0.000000 14 H 1.109006 3.381540 5.295113 0.000000 15 O 1.437809 3.919243 5.678840 2.044441 0.000000 16 O 3.532650 5.021016 5.790776 4.309706 2.624543 17 S 2.738918 4.903553 6.062879 3.234759 1.678528 18 H 1.108984 2.444217 4.744985 1.808544 2.004961 19 H 2.892036 4.952713 5.906828 2.637975 2.864575 16 17 18 19 16 O 0.000000 17 S 1.457925 0.000000 18 H 4.138068 3.541342 0.000000 19 H 3.577035 2.442265 3.995035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040511 0.8201667 0.6818981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5601587771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 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) = -0.760746977348E-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000565978 0.000184407 0.000685610 2 6 -0.000378687 0.000062066 0.000247537 3 6 -0.000111274 -0.000225926 -0.000350906 4 6 0.000061301 -0.000285665 -0.000569012 5 6 -0.000099736 -0.000239845 -0.000332958 6 6 -0.000363630 0.000088969 0.000354827 7 1 -0.000015450 -0.000034033 -0.000056954 8 1 -0.000047771 0.000055859 0.000111036 9 1 -0.000039419 0.000016028 0.000038857 10 6 -0.000120656 -0.000387221 -0.000350874 11 6 0.000004845 -0.000105755 -0.000684909 12 1 0.000001136 -0.000034393 -0.000047974 13 1 -0.000032462 0.000019700 0.000058269 14 1 -0.000075998 0.000023719 -0.000165685 15 8 0.000459570 0.000152409 0.001141263 16 8 0.000670219 0.000912674 -0.000436306 17 16 0.000634640 -0.000025605 0.000453357 18 1 0.000045093 -0.000116776 -0.000077604 19 1 -0.000025740 -0.000060609 -0.000017574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141263 RMS 0.000339077 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029639398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.02489 # 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 -2.732857 -1.107373 -0.045149 2 6 0 -1.525385 -1.402909 0.590570 3 6 0 -0.522354 -0.426515 0.675721 4 6 0 -0.735559 0.847838 0.111130 5 6 0 -1.954773 1.138486 -0.512988 6 6 0 -2.951342 0.162983 -0.590300 7 1 0 0.922930 -1.777761 1.563882 8 1 0 -3.505647 -1.871243 -0.122316 9 1 0 -1.357270 -2.394802 1.005412 10 6 0 0.806234 -0.721264 1.269453 11 6 0 0.365179 1.864213 0.154184 12 1 0 -2.122888 2.121101 -0.951844 13 1 0 -3.894362 0.387460 -1.085221 14 1 0 0.485075 2.292624 1.170273 15 8 0 1.651087 1.329780 -0.202631 16 8 0 1.716264 -1.098953 -1.190715 17 16 0 2.047464 -0.290604 -0.023457 18 1 0 0.223198 2.687333 -0.575498 19 1 0 1.001636 -0.121430 2.175372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.422714 1.402379 0.000000 4 C 2.799370 2.433012 1.410034 0.000000 5 C 2.422431 2.803730 2.431888 1.400172 0.000000 6 C 1.399547 2.424835 2.801839 2.422958 1.396686 7 H 4.050084 2.661221 2.168765 3.428534 4.593372 8 H 1.089338 2.156150 3.409419 3.888610 3.408270 9 H 2.157172 1.088213 2.163315 3.420668 3.891872 10 C 3.795052 2.522294 1.484769 2.486145 3.776099 11 C 4.297428 3.799835 2.511404 1.498832 2.520709 12 H 3.408402 3.892904 3.420676 2.162359 1.089216 13 H 2.159947 3.409655 3.890233 3.408994 2.157197 14 H 4.836560 4.246759 2.941634 2.167749 3.180921 15 O 5.018315 4.264591 2.929151 2.454953 3.624244 16 O 4.594243 3.711287 2.991182 3.390609 4.352236 17 S 4.849645 3.792031 2.666700 3.009880 4.277831 18 H 4.839352 4.598623 3.437651 2.185044 2.673274 19 H 4.455248 3.246478 2.159763 2.866779 4.189871 6 7 8 9 10 6 C 0.000000 7 H 4.839109 0.000000 8 H 2.159709 4.739652 0.000000 9 H 3.410224 2.427332 2.482219 0.000000 10 C 4.284851 1.102948 4.674590 2.747943 0.000000 11 C 3.801020 3.944909 5.386407 4.672325 2.850095 12 H 2.156682 5.550407 4.305689 4.981004 4.646822 13 H 1.088404 5.908658 2.485966 4.306805 5.373022 14 H 4.409529 4.112746 5.910536 5.039183 3.032573 15 O 4.763828 3.647958 6.070001 4.937822 2.662253 16 O 4.872323 2.945838 5.385747 3.993595 2.650138 17 S 5.051249 2.448644 5.774534 4.132606 1.843295 18 H 4.055893 5.000364 5.906799 5.552049 3.919478 19 H 4.832791 1.767356 5.353206 3.478715 1.103934 11 12 13 14 15 11 C 0.000000 12 H 2.734917 0.000000 13 H 4.675534 2.482221 0.000000 14 H 1.109210 3.366641 5.281702 0.000000 15 O 1.437531 3.928155 5.693764 2.042429 0.000000 16 O 3.523427 5.016463 5.805143 4.311947 2.622843 17 S 2.739502 4.906125 6.073913 3.246400 1.677755 18 H 1.109108 2.442617 4.743790 1.808892 2.005205 19 H 2.903972 4.956922 5.904341 2.665467 2.860541 16 17 18 19 16 O 0.000000 17 S 1.457949 0.000000 18 H 4.116273 3.535647 0.000000 19 H 3.577260 2.440742 4.007792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101109 0.8169963 0.6797334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4566986947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 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) = -0.762551629565E-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000495680 0.000174305 0.000608423 2 6 -0.000338681 0.000066338 0.000233457 3 6 -0.000105332 -0.000203296 -0.000300520 4 6 0.000051980 -0.000252993 -0.000489499 5 6 -0.000089930 -0.000214469 -0.000291814 6 6 -0.000308765 0.000083709 0.000305337 7 1 -0.000013541 -0.000029946 -0.000054505 8 1 -0.000039061 0.000053177 0.000098033 9 1 -0.000035331 0.000016488 0.000036045 10 6 -0.000104751 -0.000359020 -0.000321613 11 6 0.000013961 -0.000094423 -0.000614902 12 1 0.000001033 -0.000031592 -0.000042017 13 1 -0.000026793 0.000017884 0.000049305 14 1 -0.000065411 0.000016417 -0.000161610 15 8 0.000353877 0.000136143 0.001019890 16 8 0.000626931 0.000809386 -0.000379006 17 16 0.000552741 -0.000015925 0.000384726 18 1 0.000044733 -0.000113855 -0.000062453 19 1 -0.000021979 -0.000058329 -0.000017277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019890 RMS 0.000300425 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033956780 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.29060 # 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 -2.741993 -1.104158 -0.034032 2 6 0 -1.531725 -1.402090 0.595078 3 6 0 -0.523755 -0.429760 0.670356 4 6 0 -0.734749 0.843176 0.102137 5 6 0 -1.955812 1.135217 -0.518224 6 6 0 -2.957472 0.164241 -0.584883 7 1 0 0.919771 -1.786262 1.552528 8 1 0 -3.519190 -1.864433 -0.101599 9 1 0 -1.365644 -2.392723 1.013767 10 6 0 0.804339 -0.728042 1.263510 11 6 0 0.363927 1.862094 0.142743 12 1 0 -2.121973 2.116275 -0.961368 13 1 0 -3.902291 0.390770 -1.075413 14 1 0 0.470181 2.304511 1.154558 15 8 0 1.657494 1.330837 -0.189140 16 8 0 1.724929 -1.088233 -1.196507 17 16 0 2.051337 -0.290523 -0.020581 18 1 0 0.226645 2.674847 -0.599540 19 1 0 0.997227 -0.133180 2.173480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423129 1.402532 0.000000 4 C 2.799943 2.432979 1.409878 0.000000 5 C 2.422256 2.803073 2.431596 1.400404 0.000000 6 C 1.399537 2.424553 2.802042 2.423520 1.396625 7 H 4.048574 2.659724 2.168431 3.428558 4.592606 8 H 1.089320 2.156185 3.409813 3.889186 3.408170 9 H 2.156993 1.088226 2.163315 3.420547 3.891228 10 C 3.794937 2.521575 1.484803 2.487228 3.776869 11 C 4.298447 3.801711 2.513753 1.498977 2.519210 12 H 3.408162 3.892276 3.420397 2.162456 1.089248 13 H 2.159995 3.409468 3.890435 3.409490 2.157184 14 H 4.832167 4.249652 2.949339 2.166782 3.170314 15 O 5.030780 4.272588 2.931942 2.458756 3.633531 16 O 4.615733 3.730158 2.995888 3.386272 4.353350 17 S 4.861912 3.801704 2.669809 3.010416 4.282245 18 H 4.838749 4.597869 3.437197 2.184410 2.672114 19 H 4.449457 3.239920 2.158872 2.871145 4.192200 6 7 8 9 10 6 C 0.000000 7 H 4.837975 0.000000 8 H 2.159770 4.737786 0.000000 9 H 3.409936 2.425114 2.482114 0.000000 10 C 4.285318 1.103035 4.674164 2.746336 0.000000 11 C 3.800505 3.950564 5.387514 4.674780 2.856376 12 H 2.156441 5.549925 4.305514 4.980387 4.647959 13 H 1.088402 5.907438 2.486166 4.306633 5.373516 14 H 4.399457 4.134602 5.905345 5.045204 3.052853 15 O 4.776554 3.646087 6.084034 4.944820 2.660272 16 O 4.885454 2.948341 5.413141 4.017293 2.651208 17 S 5.060969 2.447927 5.789172 4.143052 1.842638 18 H 4.054869 5.001331 5.906292 5.551433 3.922287 19 H 4.830804 1.767557 5.345207 3.468952 1.104133 11 12 13 14 15 11 C 0.000000 12 H 2.731916 0.000000 13 H 4.674325 2.481916 0.000000 14 H 1.109412 3.351394 5.268177 0.000000 15 O 1.437253 3.936702 5.707926 2.040412 0.000000 16 O 3.514306 5.012267 5.819598 4.314234 2.621304 17 S 2.740034 4.908591 6.084613 3.258099 1.677000 18 H 1.109233 2.441091 4.742528 1.809232 2.005523 19 H 2.916519 4.961525 5.902127 2.694127 2.856794 16 17 18 19 16 O 0.000000 17 S 1.457973 0.000000 18 H 4.094142 3.529605 0.000000 19 H 3.577497 2.439222 4.021001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160755 0.8138721 0.6775993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3534051901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 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) = -0.764149658119E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000429155 0.000161641 0.000534093 2 6 -0.000297792 0.000067556 0.000213730 3 6 -0.000097844 -0.000181631 -0.000256425 4 6 0.000044184 -0.000221556 -0.000418420 5 6 -0.000082159 -0.000190071 -0.000251384 6 6 -0.000260660 0.000078346 0.000263371 7 1 -0.000011814 -0.000025484 -0.000051375 8 1 -0.000031023 0.000049989 0.000085590 9 1 -0.000030986 0.000016433 0.000032507 10 6 -0.000090236 -0.000328265 -0.000290939 11 6 0.000023927 -0.000082797 -0.000551735 12 1 0.000000647 -0.000028715 -0.000036126 13 1 -0.000021895 0.000016179 0.000041914 14 1 -0.000055472 0.000009245 -0.000158596 15 8 0.000262586 0.000122108 0.000906368 16 8 0.000574497 0.000714976 -0.000324046 17 16 0.000477365 -0.000010796 0.000326420 18 1 0.000044624 -0.000111743 -0.000047849 19 1 -0.000018793 -0.000055416 -0.000017098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906368 RMS 0.000264472 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039398463 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.55631 # 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 -2.750956 -1.100821 -0.022992 2 6 0 -1.538056 -1.401158 0.599716 3 6 0 -0.525180 -0.432982 0.665153 4 6 0 -0.733999 0.838540 0.093386 5 6 0 -1.956858 1.132003 -0.523304 6 6 0 -2.963438 0.165575 -0.579577 7 1 0 0.916638 -1.795073 1.540620 8 1 0 -3.532426 -1.857459 -0.081120 9 1 0 -1.374033 -2.390493 1.022301 10 6 0 0.802489 -0.735043 1.257433 11 6 0 0.362695 1.859913 0.131047 12 1 0 -2.121079 2.111506 -0.970674 13 1 0 -3.909922 0.394129 -1.065934 14 1 0 0.455406 2.316773 1.137984 15 8 0 1.663454 1.331799 -0.175580 16 8 0 1.733860 -1.077545 -1.202219 17 16 0 2.055144 -0.290405 -0.017758 18 1 0 0.230348 2.661752 -0.624079 19 1 0 0.993017 -0.145533 2.171610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.423557 1.402698 0.000000 4 C 2.800496 2.432925 1.409713 0.000000 5 C 2.422067 2.802405 2.431319 1.400647 0.000000 6 C 1.399533 2.424272 2.802271 2.424079 1.396551 7 H 4.046988 2.658194 2.168081 3.428557 4.591790 8 H 1.089301 2.156214 3.410218 3.889737 3.408054 9 H 2.156804 1.088240 2.163320 3.420406 3.890573 10 C 3.794766 2.520804 1.484837 2.488366 3.777682 11 C 4.299360 3.803563 2.516140 1.499120 2.517609 12 H 3.407915 3.891637 3.420123 2.162558 1.089281 13 H 2.160048 3.409280 3.890662 3.409987 2.157166 14 H 4.827895 4.252838 2.957410 2.165881 3.159521 15 O 5.042612 4.280164 2.934520 2.462403 3.642457 16 O 4.637315 3.749284 3.000967 3.382351 4.354816 17 S 4.873951 3.811317 2.672971 3.011011 4.286605 18 H 4.838020 4.596973 3.436615 2.183764 2.670984 19 H 4.443668 3.233230 2.158000 2.875761 4.194809 6 7 8 9 10 6 C 0.000000 7 H 4.836772 0.000000 8 H 2.159832 4.735832 0.000000 9 H 3.409648 2.422881 2.482000 0.000000 10 C 4.285782 1.103127 4.673653 2.744640 0.000000 11 C 3.799859 3.956346 5.388492 4.677233 2.862859 12 H 2.156194 5.549385 4.305332 4.979761 4.649145 13 H 1.088399 5.906134 2.486365 4.306458 5.374001 14 H 4.389324 4.157178 5.900274 5.051592 3.073811 15 O 4.788677 3.644229 6.097333 4.951435 2.658312 16 O 4.898738 2.950571 5.440487 4.041203 2.652291 17 S 5.070476 2.447196 5.803501 4.153475 1.841999 18 H 4.053782 5.002020 5.905637 5.550656 3.925003 19 H 4.829012 1.767757 5.337146 3.458856 1.104330 11 12 13 14 15 11 C 0.000000 12 H 2.728776 0.000000 13 H 4.672959 2.481615 0.000000 14 H 1.109611 3.335693 5.254513 0.000000 15 O 1.436976 3.944973 5.721406 2.038382 0.000000 16 O 3.505190 5.008414 5.834096 4.316525 2.619902 17 S 2.740510 4.911014 6.095021 3.269905 1.676268 18 H 1.109358 2.439695 4.741222 1.809566 2.005921 19 H 2.929679 4.966464 5.900148 2.724033 2.853295 16 17 18 19 16 O 0.000000 17 S 1.457999 0.000000 18 H 4.071502 3.523171 0.000000 19 H 3.577739 2.437711 4.034648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219601 0.8108066 0.6754997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2510627890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 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) = -0.765554763761E-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000366764 0.000146962 0.000463365 2 6 -0.000257114 0.000066314 0.000190217 3 6 -0.000089222 -0.000160929 -0.000217897 4 6 0.000037730 -0.000191282 -0.000355118 5 6 -0.000075854 -0.000166744 -0.000212357 6 6 -0.000218534 0.000072912 0.000227689 7 1 -0.000010243 -0.000020819 -0.000047720 8 1 -0.000023719 0.000046356 0.000073821 9 1 -0.000026555 0.000015921 0.000028524 10 6 -0.000077023 -0.000295849 -0.000259684 11 6 0.000034680 -0.000070786 -0.000494741 12 1 0.000000065 -0.000025775 -0.000030427 13 1 -0.000017647 0.000014579 0.000035831 14 1 -0.000046148 0.000001985 -0.000156999 15 8 0.000183530 0.000110643 0.000801919 16 8 0.000515859 0.000628276 -0.000272135 17 16 0.000408185 -0.000009054 0.000276156 18 1 0.000044861 -0.000110728 -0.000033431 19 1 -0.000016086 -0.000051981 -0.000017011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801919 RMS 0.000231200 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 = 0.000000065 at pt 43 Maximum DWI gradient std dev = 0.046543540 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.82202 # 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 -2.759706 -1.097398 -0.012077 2 6 0 -1.544314 -1.400137 0.604397 3 6 0 -0.526607 -0.436171 0.660089 4 6 0 -0.733304 0.833943 0.084862 5 6 0 -1.957940 1.128866 -0.528172 6 6 0 -2.969261 0.166985 -0.574324 7 1 0 0.913528 -1.804132 1.528248 8 1 0 -3.545292 -1.850390 -0.060978 9 1 0 -1.382329 -2.388158 1.030864 10 6 0 0.800687 -0.742228 1.251254 11 6 0 0.361502 1.857673 0.119005 12 1 0 -2.120274 2.106832 -0.979651 13 1 0 -3.917312 0.397546 -1.056659 14 1 0 0.440736 2.329533 1.120379 15 8 0 1.669004 1.332664 -0.161906 16 8 0 1.742943 -1.066875 -1.207828 17 16 0 2.058882 -0.290267 -0.014968 18 1 0 0.234364 2.647930 -0.649300 19 1 0 0.988982 -0.158403 2.169767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396020 0.000000 3 C 2.423998 1.402876 0.000000 4 C 2.801032 2.432852 1.409539 0.000000 5 C 2.421866 2.801724 2.431053 1.400901 0.000000 6 C 1.399534 2.423990 2.802522 2.424637 1.396465 7 H 4.045334 2.656634 2.167719 3.428536 4.590933 8 H 1.089282 2.156239 3.410633 3.890269 3.407921 9 H 2.156608 1.088255 2.163329 3.420247 3.889907 10 C 3.794542 2.519979 1.484875 2.489560 3.778540 11 C 4.300183 3.805401 2.518577 1.499263 2.515911 12 H 3.407662 3.890986 3.419851 2.162665 1.089313 13 H 2.160106 3.409090 3.890912 3.410487 2.157144 14 H 4.823810 4.256419 2.965929 2.165053 3.148486 15 O 5.053823 4.287288 2.936862 2.465908 3.651083 16 O 4.658820 3.768459 3.006286 3.378750 4.356574 17 S 4.885720 3.820792 2.676143 3.011663 4.290941 18 H 4.837147 4.595900 3.435877 2.183099 2.669911 19 H 4.437884 3.226434 2.157148 2.880598 4.197652 6 7 8 9 10 6 C 0.000000 7 H 4.835510 0.000000 8 H 2.159893 4.733800 0.000000 9 H 3.409360 2.420628 2.481879 0.000000 10 C 4.286246 1.103222 4.673062 2.742848 0.000000 11 C 3.799094 3.962262 5.389358 4.679693 2.869557 12 H 2.155939 5.548797 4.305142 4.979123 4.650386 13 H 1.088397 5.904757 2.486564 4.306280 5.374482 14 H 4.379122 4.180560 5.895404 5.058477 3.095547 15 O 4.800250 3.642370 6.109903 4.957606 2.656346 16 O 4.912087 2.952557 5.467595 4.065078 2.653361 17 S 5.079781 2.446454 5.817463 4.163754 1.841370 18 H 4.052644 5.002383 5.904813 5.549669 3.927594 19 H 4.827379 1.767954 5.329041 3.448481 1.104524 11 12 13 14 15 11 C 0.000000 12 H 2.725498 0.000000 13 H 4.671446 2.481317 0.000000 14 H 1.109810 3.319411 5.240673 0.000000 15 O 1.436700 3.953058 5.734279 2.036331 0.000000 16 O 3.495976 5.004890 5.848578 4.318782 2.618627 17 S 2.740930 4.913455 6.105171 3.281885 1.675560 18 H 1.109487 2.438491 4.739893 1.809897 2.006406 19 H 2.943454 4.971679 5.898358 2.755289 2.849984 16 17 18 19 16 O 0.000000 17 S 1.458030 0.000000 18 H 4.048152 3.516283 0.000000 19 H 3.577978 2.436215 4.048714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277765 0.8078137 0.6734389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1504874376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 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) = -0.766780904830E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308913 0.000130839 0.000397071 2 6 -0.000217857 0.000063141 0.000164679 3 6 -0.000079827 -0.000141201 -0.000184262 4 6 0.000032565 -0.000162294 -0.000298956 5 6 -0.000070500 -0.000144692 -0.000175501 6 6 -0.000181657 0.000067561 0.000197116 7 1 -0.000008809 -0.000016130 -0.000043698 8 1 -0.000017225 0.000042361 0.000062844 9 1 -0.000022209 0.000015019 0.000024365 10 6 -0.000065064 -0.000262771 -0.000228593 11 6 0.000046186 -0.000058456 -0.000443233 12 1 -0.000000612 -0.000022806 -0.000025050 13 1 -0.000013943 0.000013081 0.000030809 14 1 -0.000037362 -0.000005649 -0.000157129 15 8 0.000114596 0.000102008 0.000706866 16 8 0.000453772 0.000548871 -0.000224086 17 16 0.000345119 -0.000009656 0.000232501 18 1 0.000045520 -0.000111065 -0.000018768 19 1 -0.000013779 -0.000048160 -0.000016974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706866 RMS 0.000200703 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056072925 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.08773 # 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 -2.768201 -1.093929 -0.001344 2 6 0 -1.550436 -1.399058 0.609041 3 6 0 -0.528010 -0.439312 0.655144 4 6 0 -0.732655 0.829403 0.076557 5 6 0 -1.959083 1.125828 -0.532766 6 6 0 -2.974952 0.168470 -0.569074 7 1 0 0.910441 -1.813372 1.515510 8 1 0 -3.557717 -1.843302 -0.041278 9 1 0 -1.390427 -2.385768 1.039312 10 6 0 0.798935 -0.749553 1.245009 11 6 0 0.360375 1.855375 0.106515 12 1 0 -2.119619 2.102298 -0.988186 13 1 0 -3.924506 0.401028 -1.047477 14 1 0 0.426160 2.342931 1.101544 15 8 0 1.674178 1.333430 -0.148067 16 8 0 1.752059 -1.056212 -1.213310 17 16 0 2.062542 -0.290130 -0.012194 18 1 0 0.238761 2.633241 -0.675400 19 1 0 0.985101 -0.171701 2.167953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424450 1.403065 0.000000 4 C 2.801557 2.432764 1.409354 0.000000 5 C 2.421653 2.801029 2.430795 1.401167 0.000000 6 C 1.399541 2.423705 2.802790 2.425195 1.396368 7 H 4.043619 2.655043 2.167351 3.428499 4.590043 8 H 1.089261 2.156257 3.411058 3.890786 3.407775 9 H 2.156404 1.088271 2.163340 3.420071 3.889230 10 C 3.794266 2.519098 1.484916 2.490813 3.779445 11 C 4.300932 3.807238 2.521073 1.499410 2.514121 12 H 3.407401 3.890320 3.419581 2.162778 1.089345 13 H 2.160169 3.408895 3.891178 3.410992 2.157116 14 H 4.819991 4.260513 2.974994 2.164305 3.137147 15 O 5.064419 4.293930 2.938945 2.469280 3.659464 16 O 4.680068 3.787477 3.011711 3.375367 4.358556 17 S 4.897172 3.830048 2.679283 3.012367 4.295276 18 H 4.836111 4.594610 3.434947 2.182411 2.668924 19 H 4.432114 3.219559 2.156320 2.885625 4.200677 6 7 8 9 10 6 C 0.000000 7 H 4.834197 0.000000 8 H 2.159956 4.731693 0.000000 9 H 3.409070 2.418345 2.481752 0.000000 10 C 4.286711 1.103320 4.672391 2.740952 0.000000 11 C 3.798220 3.968318 5.390130 4.682170 2.876484 12 H 2.155676 5.548173 4.304941 4.978475 4.651685 13 H 1.088395 5.903319 2.486762 4.306098 5.374962 14 H 4.368845 4.204849 5.890829 5.066010 3.118173 15 O 4.811319 3.640487 6.121745 4.963276 2.654342 16 O 4.925396 2.954332 5.494261 4.088673 2.654396 17 S 5.088888 2.445708 5.830995 4.173771 1.840743 18 H 4.051463 5.002360 5.903795 5.548418 3.930020 19 H 4.825874 1.768146 5.320917 3.437886 1.104716 11 12 13 14 15 11 C 0.000000 12 H 2.722078 0.000000 13 H 4.669799 2.481018 0.000000 14 H 1.110009 3.302403 5.226621 0.000000 15 O 1.436426 3.961042 5.746614 2.034249 0.000000 16 O 3.486555 5.001675 5.862972 4.320964 2.617479 17 S 2.741287 4.915968 6.115084 3.294111 1.674883 18 H 1.109619 2.437559 4.738566 1.810228 2.006990 19 H 2.957845 4.977105 5.896715 2.788014 2.846787 16 17 18 19 16 O 0.000000 17 S 1.458067 0.000000 18 H 4.023863 3.508862 0.000000 19 H 3.578202 2.434738 4.063173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335321 0.8049087 0.6714233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0525634996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 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) = -0.767842692113E-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000256182 0.000114053 0.000335986 2 6 -0.000181036 0.000058598 0.000138838 3 6 -0.000070097 -0.000122697 -0.000154913 4 6 0.000028594 -0.000134680 -0.000249502 5 6 -0.000065447 -0.000124126 -0.000141554 6 6 -0.000149508 0.000062258 0.000170658 7 1 -0.000007496 -0.000011598 -0.000039478 8 1 -0.000011624 0.000038109 0.000052783 9 1 -0.000018111 0.000013813 0.000020274 10 6 -0.000054341 -0.000230068 -0.000198401 11 6 0.000058401 -0.000045957 -0.000396526 12 1 -0.000001281 -0.000019858 -0.000020124 13 1 -0.000010701 0.000011681 0.000026627 14 1 -0.000029012 -0.000013985 -0.000159228 15 8 0.000053879 0.000096330 0.000621057 16 8 0.000390935 0.000476883 -0.000180579 17 16 0.000288199 -0.000011691 0.000194432 18 1 0.000046642 -0.000112960 -0.000003412 19 1 -0.000011813 -0.000044106 -0.000016939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621057 RMS 0.000173182 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.068989444 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.35344 # 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 -2.776394 -1.090457 0.009150 2 6 0 -1.556361 -1.397946 0.613573 3 6 0 -0.529369 -0.442391 0.650305 4 6 0 -0.732044 0.824938 0.068467 5 6 0 -1.960307 1.122915 -0.537030 6 6 0 -2.980518 0.170027 -0.563786 7 1 0 0.907376 -1.822725 1.502513 8 1 0 -3.569630 -1.836274 -0.022132 9 1 0 -1.398229 -2.383371 1.047514 10 6 0 0.797241 -0.756974 1.238740 11 6 0 0.359341 1.853016 0.093480 12 1 0 -2.119167 2.097950 -0.996170 13 1 0 -3.931532 0.404577 -1.038294 14 1 0 0.411678 2.357098 1.081267 15 8 0 1.679003 1.334095 -0.134008 16 8 0 1.761081 -1.045541 -1.218648 17 16 0 2.066114 -0.290009 -0.009423 18 1 0 0.243616 2.617527 -0.702567 19 1 0 0.981361 -0.185328 2.166176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395836 0.000000 3 C 2.424911 1.403264 0.000000 4 C 2.802076 2.432664 1.409161 0.000000 5 C 2.421431 2.800322 2.430541 1.401444 0.000000 6 C 1.399551 2.423415 2.803070 2.425755 1.396260 7 H 4.041845 2.653423 2.166984 3.428456 4.589132 8 H 1.089240 2.156271 3.411491 3.891292 3.407615 9 H 2.156192 1.088289 2.163353 3.419881 3.888541 10 C 3.793938 2.518158 1.484961 2.492127 3.780398 11 C 4.301625 3.809090 2.523638 1.499563 2.512241 12 H 3.407134 3.889642 3.419308 2.162897 1.089376 13 H 2.160234 3.408694 3.891457 3.411503 2.157083 14 H 4.816521 4.265240 2.984700 2.163649 3.125444 15 O 5.074398 4.300059 2.940740 2.472525 3.667642 16 O 4.700871 3.806133 3.017107 3.372096 4.360680 17 S 4.908253 3.839007 2.682348 3.013115 4.299626 18 H 4.834889 4.593056 3.433783 2.181692 2.668059 19 H 4.426370 3.212640 2.155516 2.890809 4.203835 6 7 8 9 10 6 C 0.000000 7 H 4.832843 0.000000 8 H 2.160020 4.729515 0.000000 9 H 3.408778 2.416022 2.481621 0.000000 10 C 4.287177 1.103419 4.671643 2.738945 0.000000 11 C 3.797249 3.974518 5.390829 4.684678 2.883648 12 H 2.155404 5.547529 4.304731 4.977815 4.653047 13 H 1.088393 5.901831 2.486960 4.305912 5.375442 14 H 4.358494 4.230140 5.886652 5.074342 3.141798 15 O 4.821918 3.638560 6.132854 4.968390 2.652265 16 O 4.938543 2.955933 5.520270 4.111753 2.655375 17 S 5.097788 2.444962 5.844031 4.183413 1.840110 18 H 4.050253 5.001879 5.902557 5.546839 3.932229 19 H 4.824464 1.768331 5.312799 3.427134 1.104906 11 12 13 14 15 11 C 0.000000 12 H 2.718516 0.000000 13 H 4.668027 2.480717 0.000000 14 H 1.110207 3.284521 5.212327 0.000000 15 O 1.436154 3.968991 5.758458 2.032126 0.000000 16 O 3.476807 4.998736 5.877177 4.323014 2.616458 17 S 2.741572 4.918596 6.124768 3.306650 1.674243 18 H 1.109757 2.436987 4.737269 1.810561 2.007683 19 H 2.972848 4.982676 5.895179 2.822321 2.843624 16 17 18 19 16 O 0.000000 17 S 1.458115 0.000000 18 H 3.998388 3.500816 0.000000 19 H 3.578402 2.433285 4.077984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392298 0.8021081 0.6694616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9582667634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 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) = -0.768755681524E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000209111 0.000097370 0.000280931 2 6 -0.000147671 0.000053211 0.000114231 3 6 -0.000060427 -0.000105602 -0.000129400 4 6 0.000025808 -0.000108639 -0.000206406 5 6 -0.000060283 -0.000105344 -0.000111262 6 6 -0.000121673 0.000057098 0.000147503 7 1 -0.000006300 -0.000007396 -0.000035232 8 1 -0.000006988 0.000033732 0.000043760 9 1 -0.000014406 0.000012405 0.000016462 10 6 -0.000044863 -0.000198791 -0.000169845 11 6 0.000071159 -0.000033501 -0.000353979 12 1 -0.000001848 -0.000017001 -0.000015766 13 1 -0.000007857 0.000010368 0.000023104 14 1 -0.000020997 -0.000023336 -0.000163441 15 8 -0.000000204 0.000093642 0.000544115 16 8 0.000329961 0.000412624 -0.000142241 17 16 0.000237619 -0.000014321 0.000161285 18 1 0.000048220 -0.000116535 0.000013047 19 1 -0.000010137 -0.000039984 -0.000016865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544115 RMS 0.000148925 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086531724 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.61915 # 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 -2.784239 -1.087026 0.019349 2 6 0 -1.562035 -1.396829 0.617934 3 6 0 -0.530660 -0.445392 0.645570 4 6 0 -0.731461 0.820567 0.060598 5 6 0 -1.961619 1.120149 -0.540913 6 6 0 -2.985950 0.171651 -0.558434 7 1 0 0.904342 -1.832124 1.489367 8 1 0 -3.580962 -1.829386 -0.003652 9 1 0 -1.405652 -2.381012 1.055361 10 6 0 0.795610 -0.764444 1.232492 11 6 0 0.358434 1.850586 0.079816 12 1 0 -2.118953 2.093832 -1.003508 13 1 0 -3.938404 0.408190 -1.029048 14 1 0 0.397311 2.372137 1.059342 15 8 0 1.683493 1.334660 -0.119681 16 8 0 1.769877 -1.034846 -1.223829 17 16 0 2.069583 -0.289921 -0.006645 18 1 0 0.249010 2.600626 -0.730952 19 1 0 0.977755 -0.199183 2.164444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.425380 1.403471 0.000000 4 C 2.802590 2.432555 1.408960 0.000000 5 C 2.421202 2.799602 2.430289 1.401733 0.000000 6 C 1.399567 2.423119 2.803359 2.426318 1.396141 7 H 4.040019 2.651772 2.166621 3.428411 4.588212 8 H 1.089217 2.156279 3.411930 3.891791 3.407444 9 H 2.155974 1.088308 2.163369 3.419678 3.887842 10 C 3.793560 2.517158 1.485013 2.493499 3.781397 11 C 4.302280 3.810968 2.526278 1.499726 2.510277 12 H 3.406861 3.888952 3.419034 2.163021 1.089407 13 H 2.160302 3.408486 3.891744 3.412018 2.157044 14 H 4.813486 4.270712 2.995131 2.163095 3.113332 15 O 5.083751 4.305644 2.942222 2.475640 3.675636 16 O 4.721037 3.824234 3.022347 3.368828 4.362848 17 S 4.918907 3.847597 2.685297 3.013893 4.303990 18 H 4.833459 4.591190 3.432335 2.180936 2.667359 19 H 4.420667 3.205711 2.154741 2.896113 4.207079 6 7 8 9 10 6 C 0.000000 7 H 4.831457 0.000000 8 H 2.160086 4.727267 0.000000 9 H 3.408484 2.413651 2.481486 0.000000 10 C 4.287643 1.103517 4.670817 2.736827 0.000000 11 C 3.796194 3.980855 5.391475 4.687229 2.891049 12 H 2.155123 5.546879 4.304512 4.977145 4.654472 13 H 1.088392 5.900306 2.487157 4.305722 5.375920 14 H 4.348079 4.256503 5.882975 5.083613 3.166506 15 O 4.832060 3.636570 6.143219 4.972903 2.650084 16 O 4.951392 2.957404 5.545412 4.134109 2.656280 17 S 5.106461 2.444225 5.856503 4.192587 1.839467 18 H 4.049030 5.000855 5.901072 5.544866 3.934155 19 H 4.823125 1.768506 5.304724 3.416295 1.105093 11 12 13 14 15 11 C 0.000000 12 H 2.714812 0.000000 13 H 4.666144 2.480412 0.000000 14 H 1.110405 3.265637 5.197776 0.000000 15 O 1.435883 3.976945 5.769837 2.029955 0.000000 16 O 3.466609 4.996015 5.891075 4.324852 2.615563 17 S 2.741765 4.921366 6.134214 3.319545 1.673651 18 H 1.109900 2.436877 4.736039 1.810898 2.008498 19 H 2.988442 4.988330 5.893718 2.858296 2.840417 16 17 18 19 16 O 0.000000 17 S 1.458175 0.000000 18 H 3.971476 3.492044 0.000000 19 H 3.578573 2.431862 4.093081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448677 0.7994293 0.6675649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8686436619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 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) = -0.769536505741E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000168244 0.000081593 0.000232646 2 6 -0.000118564 0.000047501 0.000092110 3 6 -0.000051182 -0.000090140 -0.000107403 4 6 0.000024136 -0.000084439 -0.000169461 5 6 -0.000054726 -0.000088599 -0.000085219 6 6 -0.000097880 0.000052102 0.000127084 7 1 -0.000005222 -0.000003679 -0.000031145 8 1 -0.000003359 0.000029394 0.000035887 9 1 -0.000011207 0.000010907 0.000013102 10 6 -0.000036671 -0.000169944 -0.000143667 11 6 0.000084203 -0.000021296 -0.000315210 12 1 -0.000002246 -0.000014326 -0.000012055 13 1 -0.000005399 0.000009147 0.000020097 14 1 -0.000013231 -0.000033949 -0.000169711 15 8 -0.000048887 0.000093900 0.000475639 16 8 0.000273292 0.000356418 -0.000109582 17 16 0.000193715 -0.000016899 0.000132726 18 1 0.000050186 -0.000121733 0.000030875 19 1 -0.000008715 -0.000035957 -0.000016716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475639 RMS 0.000128285 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110029147 at pt 142 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.88484 # 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 -2.791698 -1.083672 0.029203 2 6 0 -1.567418 -1.395728 0.622083 3 6 0 -0.531866 -0.448305 0.640947 4 6 0 -0.730893 0.816306 0.052962 5 6 0 -1.963016 1.117548 -0.544381 6 6 0 -2.991234 0.173332 -0.553010 7 1 0 0.901346 -1.841507 1.476183 8 1 0 -3.591659 -1.822708 0.014068 9 1 0 -1.412640 -2.378727 1.062782 10 6 0 0.794052 -0.771922 1.226308 11 6 0 0.357692 1.848066 0.065469 12 1 0 -2.118987 2.089977 -1.010136 13 1 0 -3.945112 0.411858 -1.019716 14 1 0 0.383100 2.388096 1.035599 15 8 0 1.687654 1.335128 -0.105057 16 8 0 1.778325 -1.024106 -1.228849 17 16 0 2.072938 -0.289878 -0.003858 18 1 0 0.255021 2.582389 -0.760627 19 1 0 0.974281 -0.213170 2.162767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.425852 1.403686 0.000000 4 C 2.803104 2.432441 1.408751 0.000000 5 C 2.420967 2.798874 2.430039 1.402031 0.000000 6 C 1.399587 2.422818 2.803651 2.426882 1.396013 7 H 4.038148 2.650095 2.166271 3.428372 4.587293 8 H 1.089194 2.156281 3.412374 3.892286 3.407265 9 H 2.155749 1.088328 2.163385 3.419466 3.887136 10 C 3.793132 2.516101 1.485070 2.494928 3.782441 11 C 4.302912 3.812882 2.528993 1.499901 2.508238 12 H 3.406583 3.888253 3.418758 2.163150 1.089437 13 H 2.160372 3.408270 3.892034 3.412538 2.157000 14 H 4.810961 4.277014 3.006341 2.162657 3.100788 15 O 5.092466 4.310662 2.943370 2.478613 3.683442 16 O 4.740395 3.841620 3.027321 3.365462 4.364953 17 S 4.929085 3.855762 2.688099 3.014688 4.308357 18 H 4.831804 4.588964 3.430555 2.180139 2.666873 19 H 4.415027 3.198810 2.153997 2.901503 4.210365 6 7 8 9 10 6 C 0.000000 7 H 4.830050 0.000000 8 H 2.160153 4.724958 0.000000 9 H 3.408188 2.411231 2.481347 0.000000 10 C 4.288108 1.103614 4.669919 2.734602 0.000000 11 C 3.795070 3.987308 5.392087 4.689828 2.898671 12 H 2.154834 5.546239 4.304284 4.976468 4.655958 13 H 1.088390 5.898756 2.487353 4.305529 5.376396 14 H 4.337625 4.283951 5.879890 5.093920 3.192329 15 O 4.841739 3.634503 6.152827 4.976785 2.647776 16 O 4.963800 2.958790 5.569501 4.155578 2.657101 17 S 5.114878 2.443502 5.868352 4.201221 1.838810 18 H 4.047819 4.999191 5.899321 5.542435 3.935717 19 H 4.821839 1.768672 5.296728 3.405435 1.105279 11 12 13 14 15 11 C 0.000000 12 H 2.710975 0.000000 13 H 4.664166 2.480102 0.000000 14 H 1.110600 3.245666 5.182978 0.000000 15 O 1.435613 3.984907 5.780752 2.027733 0.000000 16 O 3.455840 4.993434 5.904529 4.326373 2.614788 17 S 2.741838 4.924281 6.143397 3.332802 1.673120 18 H 1.110048 2.437343 4.734919 1.811237 2.009445 19 H 3.004585 4.994007 5.892307 2.895960 2.837103 16 17 18 19 16 O 0.000000 17 S 1.458250 0.000000 18 H 3.942904 3.482447 0.000000 19 H 3.578710 2.430472 4.108371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504400 0.7968879 0.6657460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7847275626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 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) = -0.770202781211E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-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 -0.000133949 0.000067435 0.000191679 2 6 -0.000094250 0.000041928 0.000073358 3 6 -0.000042684 -0.000076497 -0.000088741 4 6 0.000023498 -0.000062394 -0.000138526 5 6 -0.000048787 -0.000074105 -0.000063776 6 6 -0.000077964 0.000047369 0.000109137 7 1 -0.000004274 -0.000000554 -0.000027416 8 1 -0.000000717 0.000025280 0.000029244 9 1 -0.000008583 0.000009436 0.000010305 10 6 -0.000029774 -0.000144386 -0.000120598 11 6 0.000097072 -0.000009607 -0.000280124 12 1 -0.000002442 -0.000011918 -0.000009029 13 1 -0.000003330 0.000008024 0.000017510 14 1 -0.000005674 -0.000045898 -0.000177711 15 8 -0.000092795 0.000096717 0.000415277 16 8 0.000223166 0.000308665 -0.000082521 17 16 0.000156609 -0.000019039 0.000108345 18 1 0.000052390 -0.000128266 0.000050062 19 1 -0.000007510 -0.000032188 -0.000016476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415277 RMS 0.000111587 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140424205 at pt 188 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.15054 # 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 -2.798745 -1.080421 0.038677 2 6 0 -1.572487 -1.394657 0.626005 3 6 0 -0.532977 -0.451120 0.636451 4 6 0 -0.730332 0.812165 0.045571 5 6 0 -1.964480 1.115124 -0.547423 6 6 0 -2.996348 0.175059 -0.547525 7 1 0 0.898402 -1.850825 1.463046 8 1 0 -3.601696 -1.816288 0.030964 9 1 0 -1.419167 -2.376536 1.069752 10 6 0 0.792573 -0.779372 1.220227 11 6 0 0.357151 1.845427 0.050429 12 1 0 -2.119254 2.086406 -1.016030 13 1 0 -3.951635 0.415566 -1.010312 14 1 0 0.369115 2.404943 1.009935 15 8 0 1.691475 1.335505 -0.090136 16 8 0 1.786331 -1.013298 -1.233712 17 16 0 2.076167 -0.289887 -0.001060 18 1 0 0.261716 2.562705 -0.791562 19 1 0 0.970943 -0.227208 2.161156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.426326 1.403906 0.000000 4 C 2.803616 2.432323 1.408537 0.000000 5 C 2.420729 2.798141 2.429790 1.402336 0.000000 6 C 1.399611 2.422512 2.803943 2.427446 1.395877 7 H 4.036242 2.648399 2.165936 3.428341 4.586385 8 H 1.089169 2.156278 3.412819 3.892776 3.407079 9 H 2.155520 1.088350 2.163403 3.419248 3.886427 10 C 3.792658 2.514992 1.485136 2.496407 3.783523 11 C 4.303534 3.814831 2.531774 1.500092 2.506140 12 H 3.406304 3.887549 3.418480 2.163283 1.089466 13 H 2.160442 3.408048 3.892325 3.413059 2.156950 14 H 4.808996 4.284178 3.018337 2.162342 3.087825 15 O 5.100526 4.315100 2.944171 2.481421 3.691027 16 O 4.758824 3.858191 3.031954 3.361916 4.366893 17 S 4.938754 3.863470 2.690734 3.015481 4.312701 18 H 4.829916 4.586340 3.428396 2.179298 2.666653 19 H 4.409471 3.191968 2.153285 2.906946 4.213664 6 7 8 9 10 6 C 0.000000 7 H 4.828631 0.000000 8 H 2.160223 4.722597 0.000000 9 H 3.407892 2.408771 2.481207 0.000000 10 C 4.288567 1.103708 4.668954 2.732283 0.000000 11 C 3.793894 3.993835 5.392681 4.692473 2.906475 12 H 2.154538 5.545616 4.304051 4.975788 4.657496 13 H 1.088388 5.897193 2.487547 4.305334 5.376867 14 H 4.327171 4.312425 5.877458 5.105299 3.219224 15 O 4.850930 3.632360 6.161665 4.980028 2.645332 16 O 4.975647 2.960131 5.592408 4.176073 2.657836 17 S 5.123007 2.442799 5.879545 4.209287 1.838138 18 H 4.046651 4.996786 5.897294 5.539491 3.936824 19 H 4.820598 1.768827 5.288848 3.394613 1.105463 11 12 13 14 15 11 C 0.000000 12 H 2.707026 0.000000 13 H 4.662115 2.479790 0.000000 14 H 1.110790 3.224591 5.167969 0.000000 15 O 1.435339 3.992842 5.791174 2.025460 0.000000 16 O 3.444399 4.990906 5.917416 4.327450 2.614123 17 S 2.741757 4.927320 6.152288 3.346377 1.672668 18 H 1.110200 2.438496 4.733960 1.811578 2.010530 19 H 3.021213 4.999664 5.890937 2.935256 2.833647 16 17 18 19 16 O 0.000000 17 S 1.458341 0.000000 18 H 3.912512 3.471945 0.000000 19 H 3.578816 2.429120 4.123732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559399 0.7944952 0.6640163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7073971272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 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) = -0.770772764668E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-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 -0.000106390 0.000055541 0.000158197 2 6 -0.000074800 0.000036890 0.000058419 3 6 -0.000035266 -0.000064988 -0.000073332 4 6 0.000023688 -0.000042724 -0.000113513 5 6 -0.000042647 -0.000061936 -0.000046900 6 6 -0.000061866 0.000042972 0.000093705 7 1 -0.000003470 0.000001945 -0.000024143 8 1 0.000001027 0.000021568 0.000023849 9 1 -0.000006543 0.000008100 0.000008097 10 6 -0.000024178 -0.000122816 -0.000101140 11 6 0.000109108 0.000001180 -0.000248946 12 1 -0.000002447 -0.000009851 -0.000006678 13 1 -0.000001663 0.000007016 0.000015303 14 1 0.000001641 -0.000058968 -0.000186803 15 8 -0.000131928 0.000101456 0.000362734 16 8 0.000181209 0.000269342 -0.000061006 17 16 0.000126472 -0.000020337 0.000088149 18 1 0.000054587 -0.000135553 0.000070206 19 1 -0.000006536 -0.000028838 -0.000016197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362734 RMS 0.000098995 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177503443 at pt 186 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.41623 # 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 -2.805383 -1.077283 0.047763 2 6 0 -1.577245 -1.393622 0.629710 3 6 0 -0.533992 -0.453837 0.632096 4 6 0 -0.729770 0.808149 0.038439 5 6 0 -1.965986 1.112879 -0.550051 6 6 0 -3.001273 0.176825 -0.542003 7 1 0 0.895520 -1.860045 1.450010 8 1 0 -3.611081 -1.810144 0.047024 9 1 0 -1.425249 -2.374448 1.076287 10 6 0 0.791177 -0.786774 1.214271 11 6 0 0.356841 1.842633 0.034733 12 1 0 -2.119717 2.083123 -1.021211 13 1 0 -3.957946 0.419300 -1.000880 14 1 0 0.355442 2.422551 0.982336 15 8 0 1.694930 1.335799 -0.074953 16 8 0 1.793854 -1.002403 -1.238424 17 16 0 2.079266 -0.289945 0.001746 18 1 0 0.269131 2.541517 -0.823608 19 1 0 0.967742 -0.241248 2.159617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395369 0.000000 3 C 2.426797 1.404129 0.000000 4 C 2.804123 2.432203 1.408321 0.000000 5 C 2.420492 2.797410 2.429543 1.402644 0.000000 6 C 1.399638 2.422204 2.804232 2.428005 1.395736 7 H 4.034315 2.646698 2.165620 3.428318 4.585493 8 H 1.089144 2.156270 3.413262 3.893261 3.406890 9 H 2.155288 1.088372 2.163421 3.419027 3.885721 10 C 3.792147 2.513842 1.485210 2.497928 3.784635 11 C 4.304153 3.816809 2.534601 1.500298 2.504004 12 H 3.406026 3.886846 3.418204 2.163416 1.089494 13 H 2.160513 3.407821 3.892613 3.413577 2.156896 14 H 4.807606 4.292179 3.031068 2.162156 3.074488 15 O 5.107919 4.318961 2.944624 2.484038 3.698340 16 O 4.776282 3.873924 3.036221 3.358148 4.368602 17 S 4.947910 3.870725 2.693198 3.016262 4.316996 18 H 4.827798 4.583291 3.425818 2.178416 2.666756 19 H 4.404015 3.185206 2.152607 2.912417 4.216956 6 7 8 9 10 6 C 0.000000 7 H 4.827210 0.000000 8 H 2.160293 4.720203 0.000000 9 H 3.407596 2.406294 2.481065 0.000000 10 C 4.289021 1.103799 4.667936 2.729889 0.000000 11 C 3.792686 4.000376 5.393267 4.695152 2.914402 12 H 2.154240 5.545013 4.303815 4.975111 4.659077 13 H 1.088387 5.895626 2.487737 4.305137 5.377330 14 H 4.316761 4.341778 5.875698 5.117704 3.247065 15 O 4.859596 3.630150 6.169732 4.982651 2.642761 16 O 4.986865 2.961457 5.614103 4.195596 2.658491 17 S 5.130829 2.442117 5.890085 4.216802 1.837452 18 H 4.045566 4.993542 5.894998 5.535995 3.937386 19 H 4.819400 1.768972 5.281108 3.383867 1.105645 11 12 13 14 15 11 C 0.000000 12 H 2.702997 0.000000 13 H 4.660017 2.479477 0.000000 14 H 1.110972 3.202471 5.152812 0.000000 15 O 1.435059 4.000678 5.801062 2.023146 0.000000 16 O 3.432224 4.988356 5.929660 4.327946 2.613549 17 S 2.741481 4.930451 6.160861 3.360173 1.672316 18 H 1.110353 2.440444 4.733224 1.811916 2.011752 19 H 3.038238 5.005274 5.889606 2.976026 2.830050 16 17 18 19 16 O 0.000000 17 S 1.458450 0.000000 18 H 3.880235 3.460488 0.000000 19 H 3.578897 2.427810 4.139018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613642 0.7922544 0.6623834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371699138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 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) = -0.771264785002E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-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 -0.000085190 0.000046085 0.000132104 2 6 -0.000060145 0.000032574 0.000047135 3 6 -0.000029050 -0.000055549 -0.000061139 4 6 0.000024551 -0.000025848 -0.000094105 5 6 -0.000036902 -0.000052094 -0.000034210 6 6 -0.000049389 0.000039266 0.000080936 7 1 -0.000002823 0.000003849 -0.000021462 8 1 0.000002030 0.000018403 0.000019655 9 1 -0.000005045 0.000006971 0.000006447 10 6 -0.000019828 -0.000105575 -0.000085616 11 6 0.000119645 0.000010699 -0.000222260 12 1 -0.000002309 -0.000008155 -0.000004925 13 1 -0.000000411 0.000006156 0.000013474 14 1 0.000008623 -0.000072653 -0.000196031 15 8 -0.000165910 0.000107215 0.000317771 16 8 0.000148334 0.000238276 -0.000044407 17 16 0.000103097 -0.000020826 0.000072103 18 1 0.000056496 -0.000142771 0.000090462 19 1 -0.000005772 -0.000026024 -0.000015932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317771 RMS 0.000090337 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219241625 at pt 276 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.68192 # 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 -2.811638 -1.074248 0.056479 2 6 0 -1.581722 -1.392620 0.633224 3 6 0 -0.534920 -0.456466 0.627887 4 6 0 -0.729207 0.804253 0.031568 5 6 0 -1.967512 1.110812 -0.552294 6 6 0 -3.006004 0.178631 -0.536466 7 1 0 0.892709 -1.869162 1.437075 8 1 0 -3.619869 -1.804255 0.062288 9 1 0 -1.430937 -2.372457 1.082432 10 6 0 0.789861 -0.794121 1.208440 11 6 0 0.356780 1.839638 0.018460 12 1 0 -2.120328 2.080123 -1.025729 13 1 0 -3.964031 0.423060 -0.991460 14 1 0 0.342173 2.440715 0.952876 15 8 0 1.697986 1.336022 -0.059580 16 8 0 1.800925 -0.991412 -1.242992 17 16 0 2.082244 -0.290041 0.004560 18 1 0 0.277271 2.518833 -0.856520 19 1 0 0.964670 -0.255277 2.158145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.427263 1.404353 0.000000 4 C 2.804622 2.432082 1.408104 0.000000 5 C 2.420256 2.796687 2.429302 1.402952 0.000000 6 C 1.399667 2.421897 2.804518 2.428553 1.395592 7 H 4.032384 2.645010 2.165322 3.428296 4.584616 8 H 1.089120 2.156259 3.413700 3.893737 3.406701 9 H 2.155055 1.088395 2.163441 3.418805 3.885023 10 C 3.791607 2.512664 1.485294 2.499479 3.785771 11 C 4.304771 3.818798 2.537445 1.500521 2.501856 12 H 3.405751 3.886151 3.417931 2.163548 1.089522 13 H 2.160582 3.407593 3.892898 3.414086 2.156840 14 H 4.806768 4.300931 3.044433 2.162099 3.060854 15 O 5.114644 4.322262 2.944740 2.486434 3.705316 16 O 4.792831 3.888889 3.040153 3.354175 4.370073 17 S 4.956587 3.877569 2.695511 3.017029 4.321227 18 H 4.825470 4.579810 3.422795 2.177495 2.667233 19 H 4.398661 3.178529 2.151962 2.917903 4.220234 6 7 8 9 10 6 C 0.000000 7 H 4.825794 0.000000 8 H 2.160364 4.717798 0.000000 9 H 3.407303 2.403832 2.480921 0.000000 10 C 4.289468 1.103886 4.666878 2.727447 0.000000 11 C 3.791465 4.006855 5.393850 4.697842 2.922379 12 H 2.153944 5.544426 4.303580 4.974442 4.660686 13 H 1.088385 5.894064 2.487924 4.304940 5.377786 14 H 4.306444 4.371794 5.874581 5.131017 3.275653 15 O 4.867699 3.627899 6.177036 4.984693 2.640090 16 O 4.997474 2.962780 5.634667 4.214240 2.659078 17 S 5.138348 2.441457 5.900022 4.223825 1.836757 18 H 4.044611 4.989374 5.892453 5.531929 3.937318 19 H 4.818242 1.769109 5.273514 3.373210 1.105826 11 12 13 14 15 11 C 0.000000 12 H 2.698931 0.000000 13 H 4.657901 2.479168 0.000000 14 H 1.111144 3.179437 5.137584 0.000000 15 O 1.434766 4.008323 5.810365 2.020803 0.000000 16 O 3.419308 4.985756 5.941273 4.327735 2.613046 17 S 2.740977 4.933638 6.169117 3.374045 1.672079 18 H 1.110504 2.443273 4.732771 1.812245 2.013104 19 H 3.055561 5.010825 5.888315 3.018037 2.826356 16 17 18 19 16 O 0.000000 17 S 1.458577 0.000000 18 H 3.846129 3.448066 0.000000 19 H 3.578960 2.426543 4.154084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667186 0.7901577 0.6608465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5740364032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000346 -0.000228 -0.000540 Rot= 1.000000 0.000283 -0.000062 0.000049 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) = -0.771696562878E-01 A.U. after 15 cycles NFock= 14 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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-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 -0.000069811 0.000039163 0.000112717 2 6 -0.000049589 0.000029137 0.000039049 3 6 -0.000024144 -0.000048340 -0.000051969 4 6 0.000025659 -0.000011850 -0.000080000 5 6 -0.000031834 -0.000044321 -0.000024913 6 6 -0.000040353 0.000036305 0.000071089 7 1 -0.000002340 0.000005267 -0.000019430 8 1 0.000002489 0.000015860 0.000016550 9 1 -0.000004008 0.000006067 0.000005266 10 6 -0.000016599 -0.000092674 -0.000074009 11 6 0.000128124 0.000018561 -0.000200785 12 1 -0.000002101 -0.000006821 -0.000003655 13 1 0.000000449 0.000005477 0.000012043 14 1 0.000015126 -0.000086243 -0.000204383 15 8 -0.000194211 0.000112988 0.000280187 16 8 0.000124552 0.000214949 -0.000031954 17 16 0.000085954 -0.000020625 0.000060200 18 1 0.000057855 -0.000149064 0.000109767 19 1 -0.000005218 -0.000023837 -0.000015770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280187 RMS 0.000085029 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261730303 at pt 273 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.94761 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817563 -1.071290 0.064864 2 6 0 -1.585961 -1.391646 0.636574 3 6 0 -0.535779 -0.459024 0.623811 4 6 0 -0.728651 0.800467 0.024948 5 6 0 -1.969047 1.108920 -0.554186 6 6 0 -3.010557 0.180487 -0.530920 7 1 0 0.889969 -1.878188 1.424198 8 1 0 -3.628143 -1.798576 0.076843 9 1 0 -1.436300 -2.370553 1.088236 10 6 0 0.788616 -0.801423 1.202708 11 6 0 0.356972 1.836401 0.001709 12 1 0 -2.121048 2.077397 -1.029647 13 1 0 -3.969902 0.426862 -0.982068 14 1 0 0.329396 2.459181 0.921696 15 8 0 1.700606 1.336183 -0.044118 16 8 0 1.807647 -0.980331 -1.247415 17 16 0 2.085121 -0.290158 0.007389 18 1 0 0.286110 2.494714 -0.890000 19 1 0 0.961706 -0.269319 2.156729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427721 1.404575 0.000000 4 C 2.805106 2.431959 1.407890 0.000000 5 C 2.420025 2.795979 2.429071 1.403254 0.000000 6 C 1.399697 2.421594 2.804801 2.429086 1.395447 7 H 4.030467 2.643351 2.165041 3.428268 4.583753 8 H 1.089095 2.156246 3.414131 3.894196 3.406513 9 H 2.154823 1.088419 2.163463 3.418583 3.884341 10 C 3.791047 2.511471 1.485388 2.501053 3.786923 11 C 4.305383 3.820776 2.540274 1.500759 2.499722 12 H 3.405484 3.885470 3.417665 2.163676 1.089548 13 H 2.160650 3.407366 3.893179 3.414581 2.156781 14 H 4.806426 4.310308 3.058297 2.162164 3.047010 15 O 5.120708 4.325034 2.944540 2.488584 3.711896 16 O 4.808629 3.903225 3.043828 3.350068 4.371379 17 S 4.964854 3.884069 2.697704 3.017794 4.325397 18 H 4.822959 4.575901 3.419312 2.176544 2.668132 19 H 4.393396 3.171923 2.151344 2.923394 4.223495 6 7 8 9 10 6 C 0.000000 7 H 4.824390 0.000000 8 H 2.160435 4.715405 0.000000 9 H 3.407016 2.401421 2.480775 0.000000 10 C 4.289910 1.103972 4.665795 2.724982 0.000000 11 C 3.790250 4.013195 5.394427 4.700513 2.930329 12 H 2.153653 5.543847 4.303350 4.973788 4.662312 13 H 1.088383 5.892513 2.488104 4.304744 5.378235 14 H 4.296257 4.402218 5.874043 5.145070 3.304752 15 O 4.875209 3.625640 6.183600 4.986211 2.637358 16 O 5.007589 2.964084 5.654290 4.232159 2.659611 17 S 5.145601 2.440814 5.909444 4.230447 1.836057 18 H 4.043834 4.984219 5.889694 5.527290 3.936554 19 H 4.817121 1.769239 5.266048 3.362632 1.106007 11 12 13 14 15 11 C 0.000000 12 H 2.694876 0.000000 13 H 4.655797 2.478869 0.000000 14 H 1.111301 3.155657 5.122362 0.000000 15 O 1.434459 4.015683 5.819044 2.018449 0.000000 16 O 3.405694 4.983148 5.952366 4.326721 2.612589 17 S 2.740216 4.936863 6.177090 3.387830 1.671972 18 H 1.110650 2.447052 4.732665 1.812561 2.014575 19 H 3.073088 5.016317 5.887059 3.061019 2.822647 16 17 18 19 16 O 0.000000 17 S 1.458720 0.000000 18 H 3.810350 3.434714 0.000000 19 H 3.579015 2.425316 4.168797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720188 0.7881875 0.6593960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5174344848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 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) = -0.772084558862E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=5.57D-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 -0.000059286 0.000034471 0.000099200 2 6 -0.000042518 0.000026529 0.000033464 3 6 -0.000020451 -0.000043149 -0.000045577 4 6 0.000026754 -0.000000784 -0.000070589 5 6 -0.000027810 -0.000038341 -0.000018158 6 6 -0.000034351 0.000034333 0.000064205 7 1 -0.000002009 0.000006330 -0.000018043 8 1 0.000002586 0.000013929 0.000014379 9 1 -0.000003342 0.000005370 0.000004454 10 6 -0.000014324 -0.000083838 -0.000066024 11 6 0.000134268 0.000024455 -0.000185046 12 1 -0.000001882 -0.000005796 -0.000002747 13 1 0.000000983 0.000004993 0.000011027 14 1 0.000021011 -0.000099037 -0.000211085 15 8 -0.000216595 0.000117949 0.000249701 16 8 0.000109072 0.000198587 -0.000022873 17 16 0.000074252 -0.000019892 0.000052358 18 1 0.000058504 -0.000153800 0.000127148 19 1 -0.000004863 -0.000022310 -0.000015794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249701 RMS 0.000082215 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300329963 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 12.21331 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 -2.556577 -1.163113 -0.211492 2 6 0 -1.469948 -1.393739 0.560428 3 6 0 -0.531273 -0.326012 0.903973 4 6 0 -0.806106 1.011835 0.374671 5 6 0 -1.980272 1.183128 -0.479113 6 6 0 -2.820426 0.158322 -0.747964 7 1 0 0.860520 -1.616372 1.904063 8 1 0 -3.260806 -1.957837 -0.457891 9 1 0 -1.256203 -2.385601 0.957825 10 6 0 0.625310 -0.610687 1.579967 11 6 0 0.070635 2.040201 0.556229 12 1 0 -2.154455 2.181207 -0.882280 13 1 0 -3.703185 0.286273 -1.370758 14 1 0 0.847546 2.051344 1.312833 15 8 0 1.741580 1.136439 -0.436888 16 8 0 1.777644 -1.375480 -1.139581 17 16 0 2.028686 -0.270916 -0.276175 18 1 0 -0.007152 2.972619 0.010822 19 1 0 1.205076 0.141231 2.102370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352705 0.000000 3 C 2.459035 1.462593 0.000000 4 C 2.852741 2.502395 1.464763 0.000000 5 C 2.430759 2.825123 2.507993 1.461832 0.000000 6 C 1.450382 2.438150 2.864210 2.458919 1.352172 7 H 4.044449 2.699260 2.145296 3.467586 4.646162 8 H 1.090063 2.135966 3.459462 3.941784 3.392031 9 H 2.133718 1.089679 2.184109 3.476382 3.914702 10 C 3.693089 2.458198 1.369559 2.476746 3.774472 11 C 4.213413 3.763690 2.466208 1.363515 2.452086 12 H 3.434549 3.915379 3.480167 2.182980 1.090434 13 H 2.181588 3.396950 3.950990 3.459195 2.137243 14 H 4.923855 4.219655 2.778512 2.166862 3.458529 15 O 4.879846 4.208368 3.017040 2.676726 3.722385 16 O 4.437558 3.665682 3.257084 3.829883 4.593977 17 S 4.671706 3.768432 2.819428 3.178852 4.269329 18 H 4.863463 4.637556 3.457367 2.148345 2.708417 19 H 4.604921 3.448112 2.160875 2.790654 4.230372 6 7 8 9 10 6 C 0.000000 7 H 4.871566 0.000000 8 H 2.180872 4.762432 0.000000 9 H 3.439194 2.442867 2.491118 0.000000 10 C 4.228917 1.082481 4.590161 2.660352 0.000000 11 C 3.687903 3.976317 5.302004 4.637833 2.895325 12 H 2.133922 5.592440 4.305322 5.004855 4.645904 13 H 1.087890 5.930591 2.462733 4.306846 5.314808 14 H 4.613506 3.715085 6.007291 4.923238 2.684615 15 O 4.676044 3.719447 5.882079 4.830807 2.892441 16 O 4.862938 3.187933 5.117599 3.824093 3.051021 17 S 4.890881 2.815724 5.554948 4.096968 2.351632 18 H 4.050993 5.039450 5.925821 5.582783 3.962613 19 H 4.932481 1.802002 5.559238 3.708471 1.083703 11 12 13 14 15 11 C 0.000000 12 H 2.653340 0.000000 13 H 4.585985 2.495586 0.000000 14 H 1.084511 3.721208 5.570124 0.000000 15 O 2.143624 4.058202 5.589308 2.167457 0.000000 16 O 4.178101 5.308260 5.731871 4.315384 2.608604 17 S 3.141357 4.886608 5.861989 3.051709 1.445305 18 H 1.083016 2.456599 4.773456 1.809554 2.574891 19 H 2.698814 4.935189 6.014539 2.097553 2.779588 16 17 18 19 16 O 0.000000 17 S 1.424273 0.000000 18 H 4.838894 3.840251 0.000000 19 H 3.624706 2.550622 3.723014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487503 0.8073449 0.6867122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6947164158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= 0.012924 0.005900 0.008272 Rot= 0.999984 -0.005554 -0.000732 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553614982823E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-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 -0.000050099 -0.000013860 -0.000111046 2 6 0.000062438 -0.000031337 0.000015004 3 6 -0.000357473 0.000119230 0.000083995 4 6 -0.000454965 -0.000009431 0.000168156 5 6 -0.000115906 0.000090972 0.000046579 6 6 -0.000066039 -0.000145814 -0.000079115 7 1 -0.000093807 0.000009764 0.000142108 8 1 0.000004640 -0.000005015 -0.000012915 9 1 0.000002290 -0.000008307 -0.000010837 10 6 -0.000611815 0.000086999 0.001211661 11 6 -0.000888284 0.000842015 0.000975629 12 1 -0.000019909 -0.000000647 -0.000010417 13 1 0.000004310 -0.000016308 -0.000018321 14 1 -0.000145004 0.000060629 -0.000108481 15 8 0.001661397 -0.000082748 -0.000841144 16 8 0.000204800 -0.000368291 -0.000124226 17 16 0.001144663 -0.000566002 -0.001538702 18 1 -0.000207143 0.000090220 0.000213037 19 1 -0.000074093 -0.000052069 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661397 RMS 0.000470121 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 = 0.000002422 at pt 20 Maximum DWI gradient std dev = 0.072887542 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.26566 # 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 -2.556232 -1.164351 -0.212157 2 6 0 -1.470604 -1.394509 0.559701 3 6 0 -0.532289 -0.325709 0.907159 4 6 0 -0.808701 1.015331 0.377256 5 6 0 -1.983295 1.183464 -0.479273 6 6 0 -2.820859 0.158068 -0.749118 7 1 0 0.850514 -1.614154 1.919531 8 1 0 -3.260136 -1.958900 -0.459837 9 1 0 -1.255940 -2.386434 0.956611 10 6 0 0.613986 -0.609491 1.593925 11 6 0 0.054828 2.048644 0.567832 12 1 0 -2.157701 2.181342 -0.882958 13 1 0 -3.702919 0.284078 -1.373409 14 1 0 0.847606 2.052878 1.307208 15 8 0 1.757646 1.132596 -0.444241 16 8 0 1.779577 -1.378850 -1.140789 17 16 0 2.033813 -0.272139 -0.283439 18 1 0 -0.032000 2.986561 0.033735 19 1 0 1.204488 0.143703 2.101592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351786 0.000000 3 C 2.460189 1.464068 0.000000 4 C 2.855221 2.505740 1.468192 0.000000 5 C 2.431428 2.826351 2.511018 1.463415 0.000000 6 C 1.451601 2.438583 2.866155 2.460163 1.351209 7 H 4.043802 2.699069 2.144093 3.470706 4.648806 8 H 1.090016 2.135514 3.460800 3.944149 3.391924 9 H 2.133135 1.089740 2.184651 3.479609 3.915990 10 C 3.690540 2.455889 1.366063 2.478783 3.776070 11 C 4.212998 3.765941 2.469292 1.360050 2.449268 12 H 3.435471 3.916641 3.483071 2.183466 1.090477 13 H 2.182051 3.396733 3.952939 3.460645 2.136699 14 H 4.923936 4.221059 2.778817 2.164409 3.458525 15 O 4.892787 4.220871 3.032612 2.697173 3.741451 16 O 4.439325 3.668186 3.263115 3.838717 4.600246 17 S 4.676498 3.775121 2.829359 3.189669 4.277182 18 H 4.864388 4.641120 3.461833 2.146396 2.705899 19 H 4.605155 3.449585 2.159494 2.790340 4.231303 6 7 8 9 10 6 C 0.000000 7 H 4.872519 0.000000 8 H 2.181330 4.762109 0.000000 9 H 3.439908 2.441471 2.491167 0.000000 10 C 4.228139 1.082272 4.587774 2.657126 0.000000 11 C 3.684863 3.984507 5.301462 4.641032 2.903654 12 H 2.133385 5.595453 4.305346 5.006172 4.648219 13 H 1.087956 5.931315 2.462036 4.306778 5.314058 14 H 4.612637 3.717805 6.007525 4.924968 2.687934 15 O 4.690988 3.735631 5.893702 4.840212 2.914952 16 O 4.866162 3.206881 5.118483 3.824745 3.070697 17 S 4.895894 2.838007 5.558973 4.102492 2.377859 18 H 4.048576 5.049915 5.926387 5.587379 3.972792 19 H 4.932562 1.802361 5.560101 3.710293 1.083383 11 12 13 14 15 11 C 0.000000 12 H 2.649091 0.000000 13 H 4.582878 2.495567 0.000000 14 H 1.084063 3.720914 5.569708 0.000000 15 O 2.182436 4.077043 5.603669 2.177766 0.000000 16 O 4.200222 5.314471 5.733865 4.317176 2.606342 17 S 3.166557 4.893647 5.865792 3.056624 1.440627 18 H 1.082814 2.450980 4.770651 1.807541 2.620779 19 H 2.702395 4.935972 6.014814 2.098418 2.786603 16 17 18 19 16 O 0.000000 17 S 1.422847 0.000000 18 H 4.870126 3.871345 0.000000 19 H 3.627937 2.559117 3.726497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396096 0.8037240 0.6844043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3022254709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000392 0.000183 0.000273 Rot= 1.000000 -0.000031 0.000033 -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) = -0.585367342779E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 -0.000010823 -0.000095412 -0.000141947 2 6 -0.000001213 -0.000062227 -0.000033748 3 6 -0.000347777 0.000139709 0.000272609 4 6 -0.000533226 0.000216026 0.000316356 5 6 -0.000306096 0.000087011 0.000048290 6 6 -0.000084033 -0.000131836 -0.000138782 7 1 -0.000126493 0.000025332 0.000192331 8 1 0.000008873 -0.000010998 -0.000022832 9 1 0.000003573 -0.000008999 -0.000014389 10 6 -0.001199343 0.000187166 0.001788017 11 6 -0.001668640 0.001155201 0.001451662 12 1 -0.000035789 0.000000191 -0.000008027 13 1 0.000005698 -0.000024929 -0.000028936 14 1 -0.000112273 0.000059327 -0.000097943 15 8 0.002654987 -0.000390282 -0.001232405 16 8 0.000330364 -0.000593641 -0.000203323 17 16 0.001774877 -0.000644526 -0.002450535 18 1 -0.000289120 0.000115684 0.000298987 19 1 -0.000063544 -0.000022798 0.000004615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654987 RMS 0.000734991 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 = 0.000001787 at pt 14 Maximum DWI gradient std dev = 0.039575823 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.53129 # 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 -2.555898 -1.165592 -0.213036 2 6 0 -1.471246 -1.395111 0.559041 3 6 0 -0.533721 -0.325116 0.910302 4 6 0 -0.811759 1.018661 0.380029 5 6 0 -1.986545 1.183828 -0.479108 6 6 0 -2.821400 0.157629 -0.750324 7 1 0 0.839850 -1.611386 1.935727 8 1 0 -3.259177 -1.960184 -0.462152 9 1 0 -1.255544 -2.387107 0.955355 10 6 0 0.602811 -0.607823 1.607757 11 6 0 0.039524 2.056771 0.579318 12 1 0 -2.161338 2.181489 -0.883260 13 1 0 -3.702586 0.281752 -1.376329 14 1 0 0.846483 2.055127 1.302675 15 8 0 1.773851 1.129211 -0.451366 16 8 0 1.781589 -1.382534 -1.142095 17 16 0 2.039142 -0.273574 -0.290878 18 1 0 -0.057259 3.000230 0.057194 19 1 0 1.202879 0.146386 2.101885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351019 0.000000 3 C 2.461196 1.465342 0.000000 4 C 2.857395 2.508638 1.471132 0.000000 5 C 2.432022 2.827405 2.513577 1.464760 0.000000 6 C 1.452613 2.438925 2.867786 2.461245 1.350416 7 H 4.043144 2.698741 2.143055 3.473493 4.651146 8 H 1.089971 2.135144 3.461963 3.946218 3.391857 9 H 2.132641 1.089792 2.185146 3.482412 3.917094 10 C 3.688337 2.453842 1.363111 2.480680 3.777537 11 C 4.212797 3.768067 2.472154 1.357229 2.446886 12 H 3.436253 3.917720 3.485552 2.183904 1.090513 13 H 2.182419 3.396529 3.954577 3.461894 2.136245 14 H 4.924084 4.222440 2.779294 2.162245 3.458317 15 O 4.906083 4.233649 3.048622 2.718239 3.760896 16 O 4.441172 3.670825 3.269729 3.848123 4.607017 17 S 4.681468 3.781935 2.839914 3.201191 4.285512 18 H 4.865213 4.644377 3.465939 2.144787 2.703532 19 H 4.605274 3.450728 2.158232 2.790057 4.232049 6 7 8 9 10 6 C 0.000000 7 H 4.873298 0.000000 8 H 2.181702 4.761671 0.000000 9 H 3.440484 2.439989 2.491212 0.000000 10 C 4.227491 1.082076 4.585669 2.654234 0.000000 11 C 3.682332 3.991959 5.301133 4.643991 2.911192 12 H 2.132924 5.598189 4.305350 5.007299 4.650371 13 H 1.088016 5.931898 2.461424 4.306690 5.313432 14 H 4.611796 3.720768 6.007810 4.926722 2.691423 15 O 4.706344 3.752525 5.905578 4.849803 2.937450 16 O 4.869609 3.226799 5.119114 3.825263 3.090531 17 S 4.901213 2.861086 5.562928 4.107928 2.404077 18 H 4.046349 5.059713 5.926863 5.591599 3.982209 19 H 4.932549 1.802543 5.560744 3.711733 1.083087 11 12 13 14 15 11 C 0.000000 12 H 2.645465 0.000000 13 H 4.580244 2.495509 0.000000 14 H 1.083711 3.720385 5.569196 0.000000 15 O 2.220488 4.096283 5.618284 2.189519 0.000000 16 O 4.222188 5.321272 5.735930 4.320745 2.605000 17 S 3.191586 4.901253 5.869755 3.063445 1.436642 18 H 1.082634 2.445801 4.767969 1.805876 2.666892 19 H 2.705767 4.936668 6.014972 2.099774 2.794825 16 17 18 19 16 O 0.000000 17 S 1.421511 0.000000 18 H 4.901865 3.903056 0.000000 19 H 3.632617 2.569245 3.730032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304818 0.8000006 0.6820148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9024492626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -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) = -0.627985959954E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.000008162 -0.000141266 -0.000187841 2 6 -0.000033860 -0.000057406 -0.000050768 3 6 -0.000400611 0.000182972 0.000374070 4 6 -0.000631755 0.000321315 0.000415789 5 6 -0.000442924 0.000089759 0.000092749 6 6 -0.000109716 -0.000149382 -0.000178180 7 1 -0.000153305 0.000040135 0.000230128 8 1 0.000014647 -0.000016806 -0.000032509 9 1 0.000005943 -0.000007856 -0.000017117 10 6 -0.001494820 0.000303370 0.002088505 11 6 -0.002032080 0.001286272 0.001706053 12 1 -0.000049074 0.000000945 -0.000002253 13 1 0.000006996 -0.000031102 -0.000037615 14 1 -0.000110306 0.000064992 -0.000081697 15 8 0.003223493 -0.000469645 -0.001408168 16 8 0.000411453 -0.000772214 -0.000268227 17 16 0.002191774 -0.000767102 -0.003008744 18 1 -0.000333091 0.000126383 0.000346831 19 1 -0.000070926 -0.000003363 0.000018995 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223493 RMS 0.000888233 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 = 0.000001221 at pt 14 Maximum DWI gradient std dev = 0.022538251 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79695 # 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 -2.555549 -1.166866 -0.214169 2 6 0 -1.471891 -1.395537 0.558453 3 6 0 -0.535596 -0.324214 0.913458 4 6 0 -0.815307 1.021855 0.383001 5 6 0 -1.990105 1.184227 -0.478572 6 6 0 -2.822075 0.157005 -0.751586 7 1 0 0.828616 -1.607936 1.952615 8 1 0 -3.257857 -1.961738 -0.464935 9 1 0 -1.255009 -2.387601 0.954074 10 6 0 0.591786 -0.605586 1.621409 11 6 0 0.024745 2.064499 0.590668 12 1 0 -2.165505 2.181684 -0.883039 13 1 0 -3.702228 0.279281 -1.379499 14 1 0 0.844146 2.057929 1.299397 15 8 0 1.790235 1.126243 -0.458195 16 8 0 1.783690 -1.386529 -1.143523 17 16 0 2.044681 -0.275218 -0.298507 18 1 0 -0.082417 3.013357 0.080820 19 1 0 1.200220 0.149490 2.103188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350389 0.000000 3 C 2.462076 1.466428 0.000000 4 C 2.859293 2.511109 1.473609 0.000000 5 C 2.432545 2.828276 2.515699 1.465886 0.000000 6 C 1.453439 2.439176 2.869134 2.462188 1.349776 7 H 4.042533 2.698358 2.142164 3.475914 4.653175 8 H 1.089928 2.134849 3.462970 3.948022 3.391825 9 H 2.132226 1.089837 2.185583 3.484803 3.918009 10 C 3.686476 2.452073 1.360645 2.482364 3.778825 11 C 4.212766 3.769987 2.474697 1.354961 2.444949 12 H 3.436904 3.918611 3.487626 2.184284 1.090541 13 H 2.182707 3.396333 3.955935 3.462966 2.135875 14 H 4.924237 4.223677 2.779791 2.160328 3.457963 15 O 4.919729 4.246694 3.065084 2.739955 3.780839 16 O 4.443079 3.673638 3.277006 3.858157 4.614378 17 S 4.686605 3.788902 2.851155 3.213470 4.294404 18 H 4.865970 4.647269 3.469587 2.143483 2.701465 19 H 4.605295 3.451593 2.157060 2.789698 4.232534 6 7 8 9 10 6 C 0.000000 7 H 4.873937 0.000000 8 H 2.182005 4.761196 0.000000 9 H 3.440928 2.438536 2.491254 0.000000 10 C 4.226949 1.081893 4.583856 2.651710 0.000000 11 C 3.680294 3.998486 5.300977 4.646615 2.917759 12 H 2.132531 5.600618 4.305345 5.008228 4.652289 13 H 1.088070 5.932380 2.460907 4.306588 5.312909 14 H 4.610989 3.723641 6.008080 4.928330 2.694752 15 O 4.722171 3.769941 5.917677 4.859538 2.959775 16 O 4.873313 3.247654 5.119428 3.825670 3.110524 17 S 4.906874 2.884874 5.566773 4.113280 2.430252 18 H 4.044425 5.068525 5.927296 5.595345 3.990578 19 H 4.932408 1.802584 5.561204 3.712876 1.082794 11 12 13 14 15 11 C 0.000000 12 H 2.642488 0.000000 13 H 4.578088 2.495421 0.000000 14 H 1.083401 3.719724 5.568626 0.000000 15 O 2.257740 4.116106 5.633231 2.202783 0.000000 16 O 4.243925 5.328803 5.738111 4.326071 2.604561 17 S 3.216372 4.909554 5.873924 3.072158 1.433296 18 H 1.082478 2.441304 4.765578 1.804519 2.712666 19 H 2.708637 4.937152 6.014978 2.101191 2.804077 16 17 18 19 16 O 0.000000 17 S 1.420275 0.000000 18 H 4.933596 3.934865 0.000000 19 H 3.638808 2.581013 3.733210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214213 0.7961686 0.6795422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4965985839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -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) = -0.676101386313E-02 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025801 -0.000170734 -0.000232509 2 6 -0.000054609 -0.000038123 -0.000054620 3 6 -0.000451768 0.000226160 0.000435042 4 6 -0.000711372 0.000375559 0.000483072 5 6 -0.000546410 0.000091180 0.000148233 6 6 -0.000133443 -0.000166727 -0.000201002 7 1 -0.000167167 0.000053565 0.000247835 8 1 0.000020889 -0.000021732 -0.000041121 9 1 0.000008172 -0.000005441 -0.000018120 10 6 -0.001623624 0.000414933 0.002184538 11 6 -0.002163581 0.001290864 0.001794977 12 1 -0.000060177 0.000001998 0.000005857 13 1 0.000007477 -0.000034845 -0.000043012 14 1 -0.000110095 0.000068466 -0.000058574 15 8 0.003501014 -0.000481144 -0.001438053 16 8 0.000459599 -0.000884159 -0.000314293 17 16 0.002423069 -0.000856159 -0.003294522 18 1 -0.000345237 0.000122601 0.000362663 19 1 -0.000078538 0.000013739 0.000033608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501014 RMS 0.000959559 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 = 0.000000837 at pt 33 Maximum DWI gradient std dev = 0.015850140 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.06263 # 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 -2.555150 -1.168188 -0.215570 2 6 0 -1.472546 -1.395792 0.557935 3 6 0 -0.537892 -0.323010 0.916676 4 6 0 -0.819343 1.024964 0.386185 5 6 0 -1.994018 1.184669 -0.477661 6 6 0 -2.822892 0.156218 -0.752895 7 1 0 0.817044 -1.603806 1.969901 8 1 0 -3.256133 -1.963572 -0.468231 9 1 0 -1.254346 -2.387911 0.952799 10 6 0 0.580916 -0.602769 1.634808 11 6 0 0.010438 2.071816 0.601849 12 1 0 -2.170276 2.181961 -0.882219 13 1 0 -3.701888 0.276672 -1.382864 14 1 0 0.840716 2.061123 1.297339 15 8 0 1.806819 1.123570 -0.464714 16 8 0 1.785884 -1.390774 -1.145078 17 16 0 2.050413 -0.277053 -0.306288 18 1 0 -0.107108 3.025766 0.104238 19 1 0 1.196625 0.153098 2.105345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349868 0.000000 3 C 2.462851 1.467356 0.000000 4 C 2.860953 2.513211 1.475693 0.000000 5 C 2.433002 2.828987 2.517454 1.466833 0.000000 6 C 1.454118 2.439354 2.870253 2.463013 1.349257 7 H 4.041997 2.697988 2.141395 3.477981 4.654914 8 H 1.089886 2.134614 3.463848 3.949598 3.391821 9 H 2.131877 1.089876 2.185961 3.486831 3.918757 10 C 3.684903 2.450561 1.358569 2.483807 3.779914 11 C 4.212843 3.771667 2.476888 1.353125 2.443403 12 H 3.437448 3.919335 3.489353 2.184608 1.090562 13 H 2.182935 3.396145 3.957066 3.463891 2.135572 14 H 4.924352 4.224707 2.780207 2.158615 3.457529 15 O 4.933660 4.259956 3.081964 2.762332 3.801350 16 O 4.445009 3.676634 3.284948 3.868819 4.622338 17 S 4.691862 3.796011 2.863054 3.226494 4.303885 18 H 4.866666 4.649778 3.472742 2.142424 2.699755 19 H 4.605242 3.452247 2.155960 2.789226 4.232760 6 7 8 9 10 6 C 0.000000 7 H 4.874468 0.000000 8 H 2.182257 4.760745 0.000000 9 H 3.441267 2.437206 2.491293 0.000000 10 C 4.226476 1.081720 4.582304 2.649539 0.000000 11 C 3.678669 4.004045 5.300936 4.648871 2.923329 12 H 2.132197 5.602741 4.305336 5.008986 4.653945 13 H 1.088119 5.932788 2.460477 4.306481 5.312454 14 H 4.610221 3.726205 6.008292 4.929694 2.697721 15 O 4.738463 3.787556 5.929919 4.869350 2.981790 16 O 4.877274 3.269117 5.119390 3.826012 3.130601 17 S 4.912869 2.909039 5.570459 4.118550 2.456291 18 H 4.042829 5.076189 5.927696 5.598581 3.997786 19 H 4.932145 1.802537 5.561532 3.713805 1.082514 11 12 13 14 15 11 C 0.000000 12 H 2.640096 0.000000 13 H 4.576351 2.495317 0.000000 14 H 1.083134 3.719025 5.568033 0.000000 15 O 2.294278 4.136640 5.648547 2.217474 0.000000 16 O 4.265383 5.337109 5.740432 4.332936 2.604852 17 S 3.240895 4.918604 5.878316 3.082540 1.430448 18 H 1.082338 2.437574 4.763553 1.803440 2.757748 19 H 2.710907 4.937392 6.014840 2.102404 2.814135 16 17 18 19 16 O 0.000000 17 S 1.419126 0.000000 18 H 4.964880 3.966364 0.000000 19 H 3.646370 2.594217 3.735823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124955 0.7922385 0.6769935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0871835004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -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) = -0.726104254403E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044008 -0.000188836 -0.000272610 2 6 -0.000066770 -0.000013972 -0.000050589 3 6 -0.000495818 0.000264179 0.000469639 4 6 -0.000771820 0.000397466 0.000525347 5 6 -0.000623401 0.000092735 0.000204169 6 6 -0.000154130 -0.000179911 -0.000210567 7 1 -0.000170116 0.000064454 0.000249751 8 1 0.000027084 -0.000025597 -0.000048502 9 1 0.000009987 -0.000002598 -0.000017818 10 6 -0.001640537 0.000510345 0.002147091 11 6 -0.002151161 0.001223077 0.001776241 12 1 -0.000069418 0.000003317 0.000014930 13 1 0.000007097 -0.000036728 -0.000045436 14 1 -0.000110594 0.000069226 -0.000034740 15 8 0.003583452 -0.000464875 -0.001380546 16 8 0.000483481 -0.000937506 -0.000346238 17 16 0.002518779 -0.000914161 -0.003380698 18 1 -0.000335427 0.000111300 0.000355055 19 1 -0.000084694 0.000028086 0.000045518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583452 RMS 0.000975640 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= -0.0002759039 Current lowest Hessian eigenvalue = 0.0000119914 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012431046 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32831 # 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 -2.554667 -1.169573 -0.217249 2 6 0 -1.473211 -1.395887 0.557486 3 6 0 -0.540599 -0.321514 0.919998 4 6 0 -0.823869 1.028027 0.389593 5 6 0 -1.998325 1.185165 -0.476371 6 6 0 -2.823859 0.155291 -0.754241 7 1 0 0.805355 -1.599016 1.987300 8 1 0 -3.253964 -1.965693 -0.472083 9 1 0 -1.253562 -2.388039 0.951555 10 6 0 0.570215 -0.599377 1.647887 11 6 0 -0.003446 2.078728 0.612824 12 1 0 -2.175723 2.182351 -0.880733 13 1 0 -3.701609 0.273930 -1.386364 14 1 0 0.836290 2.064588 1.296441 15 8 0 1.823626 1.121090 -0.470918 16 8 0 1.788170 -1.395205 -1.146773 17 16 0 2.056324 -0.279069 -0.314179 18 1 0 -0.131050 3.037360 0.127111 19 1 0 1.192193 0.157266 2.108217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349436 0.000000 3 C 2.463535 1.468148 0.000000 4 C 2.862405 2.514994 1.477442 0.000000 5 C 2.433403 2.829564 2.518907 1.467628 0.000000 6 C 1.454678 2.439473 2.871184 2.463734 1.348836 7 H 4.041559 2.697683 2.140732 3.479712 4.656389 8 H 1.089846 2.134425 3.464616 3.950975 3.391836 9 H 2.131581 1.089909 2.186283 3.488545 3.919366 10 C 3.683578 2.449285 1.356812 2.484999 3.780802 11 C 4.212981 3.773092 2.478720 1.351628 2.442201 12 H 3.437907 3.919921 3.490789 2.184880 1.090577 13 H 2.183119 3.395968 3.958010 3.464689 2.135325 14 H 4.924392 4.225486 2.780470 2.157072 3.457063 15 O 4.947821 4.273397 3.099244 2.785385 3.822492 16 O 4.446927 3.679824 3.293558 3.880106 4.630907 17 S 4.697193 3.803248 2.875588 3.240264 4.313985 18 H 4.867318 4.651913 3.475404 2.141568 2.698431 19 H 4.605133 3.452742 2.154916 2.788620 4.232739 6 7 8 9 10 6 C 0.000000 7 H 4.874919 0.000000 8 H 2.182470 4.760366 0.000000 9 H 3.441526 2.436075 2.491331 0.000000 10 C 4.226049 1.081559 4.580987 2.647707 0.000000 11 C 3.677392 4.008634 5.300965 4.650756 2.927916 12 H 2.131913 5.604567 4.305330 5.009603 4.655331 13 H 1.088163 5.933149 2.460123 4.306376 5.312046 14 H 4.609490 3.728302 6.008412 4.930751 2.700189 15 O 4.755224 3.805087 5.942234 4.879190 3.003395 16 O 4.881489 3.290879 5.118963 3.826334 3.150696 17 S 4.919198 2.933255 5.573938 4.123733 2.482100 18 H 4.041574 5.082631 5.928082 5.601311 4.003797 19 H 4.931769 1.802440 5.561763 3.714587 1.082251 11 12 13 14 15 11 C 0.000000 12 H 2.638226 0.000000 13 H 4.574982 2.495207 0.000000 14 H 1.082907 3.718356 5.567443 0.000000 15 O 2.330184 4.158006 5.664269 2.233512 0.000000 16 O 4.286524 5.346226 5.742916 4.341145 2.605721 17 S 3.265149 4.928468 5.882957 3.094399 1.427993 18 H 1.082209 2.434641 4.761937 1.802599 2.801872 19 H 2.712521 4.937373 6.014566 2.103218 2.824819 16 17 18 19 16 O 0.000000 17 S 1.418055 0.000000 18 H 4.995380 3.997255 0.000000 19 H 3.655177 2.608661 3.737740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037541 0.7882194 0.6743723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6760145048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -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) = -0.775648257553E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 0.000063019 -0.000198892 -0.000305771 2 6 -0.000072950 0.000009557 -0.000042597 3 6 -0.000529138 0.000293903 0.000486824 4 6 -0.000812838 0.000400259 0.000548203 5 6 -0.000679015 0.000094504 0.000254380 6 6 -0.000171130 -0.000187109 -0.000209528 7 1 -0.000164677 0.000072162 0.000240037 8 1 0.000032883 -0.000028323 -0.000054519 9 1 0.000011334 0.000000192 -0.000016667 10 6 -0.001586166 0.000583317 0.002026695 11 6 -0.002055508 0.001118755 0.001688775 12 1 -0.000076908 0.000004729 0.000023937 13 1 0.000005978 -0.000037199 -0.000045375 14 1 -0.000109984 0.000067566 -0.000013058 15 8 0.003537521 -0.000442148 -0.001275392 16 8 0.000489209 -0.000942737 -0.000368475 17 16 0.002518905 -0.000945423 -0.003322991 18 1 -0.000312123 0.000097207 0.000331621 19 1 -0.000088413 0.000039682 0.000053899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537521 RMS 0.000955469 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010539607 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59399 # 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 -2.554070 -1.171028 -0.219216 2 6 0 -1.473887 -1.395835 0.557105 3 6 0 -0.543705 -0.319735 0.923458 4 6 0 -0.828889 1.031080 0.393230 5 6 0 -2.003061 1.185727 -0.474697 6 6 0 -2.824986 0.154240 -0.755606 7 1 0 0.793750 -1.593610 2.004548 8 1 0 -3.251312 -1.968101 -0.476528 9 1 0 -1.252661 -2.387991 0.950359 10 6 0 0.559701 -0.595434 1.660591 11 6 0 -0.016952 2.085261 0.623544 12 1 0 -2.181909 2.182878 -0.878533 13 1 0 -3.701434 0.271061 -1.389938 14 1 0 0.830966 2.068243 1.296611 15 8 0 1.840672 1.118718 -0.476811 16 8 0 1.790545 -1.399756 -1.148631 17 16 0 2.062403 -0.281267 -0.322123 18 1 0 -0.154054 3.048103 0.149153 19 1 0 1.187020 0.162016 2.111683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464137 1.468823 0.000000 4 C 2.863673 2.516504 1.478909 0.000000 5 C 2.433758 2.830036 2.520114 1.468297 0.000000 6 C 1.455145 2.439552 2.871959 2.464362 1.348494 7 H 4.041237 2.697477 2.140163 3.481134 4.657631 8 H 1.089808 2.134274 3.465286 3.952177 3.391868 9 H 2.131331 1.089938 2.186555 3.489988 3.919866 10 C 3.682466 2.448225 1.355316 2.485947 3.781500 11 C 4.213150 3.774268 2.480206 1.350402 2.441296 12 H 3.438298 3.920400 3.491985 2.185106 1.090587 13 H 2.183268 3.395804 3.958799 3.465376 2.135123 14 H 4.924336 4.225997 2.780541 2.155672 3.456599 15 O 4.962162 4.286987 3.116914 2.809129 3.844318 16 O 4.448799 3.683214 3.302835 3.892008 4.640082 17 S 4.702563 3.810597 2.888729 3.254774 4.324737 18 H 4.867941 4.653705 3.477602 2.140878 2.697492 19 H 4.604981 3.453120 2.153920 2.787874 4.232489 6 7 8 9 10 6 C 0.000000 7 H 4.875314 0.000000 8 H 2.182653 4.760095 0.000000 9 H 3.441724 2.435190 2.491370 0.000000 10 C 4.225651 1.081407 4.579882 2.646194 0.000000 11 C 3.676405 4.012293 5.301037 4.652286 2.931573 12 H 2.131673 5.606119 4.305330 5.010109 4.656458 13 H 1.088202 5.933482 2.459833 4.306279 5.311668 14 H 4.608795 3.729843 6.008419 4.931472 2.702081 15 O 4.772453 3.822292 5.954558 4.889021 3.024515 16 O 4.885949 3.312660 5.118111 3.826678 3.170747 17 S 4.925866 2.957216 5.577170 4.128819 2.507583 18 H 4.040657 5.087861 5.928473 5.603569 4.008648 19 H 4.931288 1.802321 5.561927 3.715272 1.082009 11 12 13 14 15 11 C 0.000000 12 H 2.636817 0.000000 13 H 4.573930 2.495102 0.000000 14 H 1.082715 3.717769 5.566871 0.000000 15 O 2.365534 4.180308 5.680428 2.250806 0.000000 16 O 4.307318 5.356175 5.745580 4.350519 2.607023 17 S 3.289142 4.939210 5.887879 3.107561 1.425851 18 H 1.082086 2.432478 4.760742 1.801957 2.844871 19 H 2.713480 4.937100 6.014168 2.103526 2.835990 16 17 18 19 16 O 0.000000 17 S 1.417053 0.000000 18 H 5.024854 4.027343 0.000000 19 H 3.665108 2.624159 3.738918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952349 0.7841200 0.6716805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2644418474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -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) = -0.823269262548E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 0.000081833 -0.000202952 -0.000330603 2 6 -0.000074790 0.000029844 -0.000033444 3 6 -0.000550478 0.000314381 0.000491305 4 6 -0.000835532 0.000391837 0.000555676 5 6 -0.000716827 0.000096104 0.000296048 6 6 -0.000184397 -0.000188288 -0.000200114 7 1 -0.000153486 0.000076535 0.000222597 8 1 0.000038025 -0.000029907 -0.000059052 9 1 0.000012280 0.000002667 -0.000015103 10 6 -0.001488819 0.000631685 0.001859501 11 6 -0.001915788 0.001001568 0.001559924 12 1 -0.000082688 0.000006010 0.000032155 13 1 0.000004334 -0.000036621 -0.000043411 14 1 -0.000107791 0.000064322 0.000004795 15 8 0.003409658 -0.000421469 -0.001148865 16 8 0.000481318 -0.000911357 -0.000384549 17 16 0.002454776 -0.000956043 -0.003164737 18 1 -0.000282039 0.000083214 0.000298978 19 1 -0.000089588 0.000048468 0.000058899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409658 RMS 0.000912482 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009161392 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.85968 # 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 -2.553338 -1.172559 -0.221471 2 6 0 -1.474569 -1.395647 0.556787 3 6 0 -0.547196 -0.317685 0.927072 4 6 0 -0.834398 1.034149 0.397097 5 6 0 -2.008256 1.186364 -0.472637 6 6 0 -2.826285 0.153084 -0.756968 7 1 0 0.782402 -1.587653 2.021409 8 1 0 -3.248151 -1.970794 -0.481588 9 1 0 -1.251641 -2.387777 0.949214 10 6 0 0.549394 -0.590979 1.672870 11 6 0 -0.030124 2.091454 0.633956 12 1 0 -2.188888 2.183560 -0.875582 13 1 0 -3.701406 0.268075 -1.393523 14 1 0 0.824842 2.072045 1.297722 15 8 0 1.857967 1.116379 -0.482403 16 8 0 1.793001 -1.404361 -1.150675 17 16 0 2.068645 -0.283649 -0.330060 18 1 0 -0.176026 3.058016 0.170139 19 1 0 1.181195 0.167343 2.115638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864776 2.517782 1.480140 0.000000 5 C 2.434075 2.830427 2.521120 1.468860 0.000000 6 C 1.455536 2.439601 2.872605 2.464905 1.348215 7 H 4.041036 2.697387 2.139678 3.482280 4.658670 8 H 1.089772 2.134153 3.465869 3.953223 3.391912 9 H 2.131120 1.089963 2.186781 3.491204 3.920282 10 C 3.681536 2.447357 1.354036 2.486668 3.782026 11 C 4.213330 3.775215 2.481377 1.349389 2.440643 12 H 3.438636 3.920797 3.492985 2.185292 1.090592 13 H 2.183390 3.395656 3.959459 3.465966 2.134957 14 H 4.924176 4.226247 2.780411 2.154398 3.456160 15 O 4.976639 4.300696 3.134960 2.833568 3.866869 16 O 4.450597 3.686803 3.312766 3.904504 4.649854 17 S 4.707938 3.818036 2.902441 3.270016 4.336172 18 H 4.868546 4.655193 3.479379 2.140328 2.696907 19 H 4.604796 3.453409 2.152969 2.786996 4.232040 6 7 8 9 10 6 C 0.000000 7 H 4.875670 0.000000 8 H 2.182811 4.759952 0.000000 9 H 3.441879 2.434569 2.491409 0.000000 10 C 4.225275 1.081263 4.578965 2.644974 0.000000 11 C 3.675658 4.015103 5.301131 4.653493 2.934388 12 H 2.131473 5.607421 4.305337 5.010532 4.657345 13 H 1.088238 5.933802 2.459593 4.306195 5.311312 14 H 4.608133 3.730807 6.008308 4.931861 2.703388 15 O 4.790150 3.838972 5.966832 4.898806 3.045101 16 O 4.890648 3.334220 5.116809 3.827073 3.190698 17 S 4.932882 2.980647 5.580120 4.133788 2.532648 18 H 4.040053 5.091958 5.928881 5.605406 4.012432 19 H 4.930716 1.802201 5.562042 3.715894 1.081789 11 12 13 14 15 11 C 0.000000 12 H 2.635802 0.000000 13 H 4.573149 2.495006 0.000000 14 H 1.082556 3.717291 5.566330 0.000000 15 O 2.400400 4.203630 5.697050 2.269249 0.000000 16 O 4.327749 5.366963 5.748436 4.360892 2.608627 17 S 3.312895 4.950889 5.893118 3.121861 1.423963 18 H 1.081969 2.431012 4.759949 1.801477 2.886675 19 H 2.713831 4.936597 6.013663 2.103299 2.847544 16 17 18 19 16 O 0.000000 17 S 1.416116 0.000000 18 H 5.053160 4.056535 0.000000 19 H 3.676052 2.640531 3.739386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869665 0.7799496 0.6689188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8534683629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868116447208E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000099013 -0.000202227 -0.000346412 2 6 -0.000073207 0.000045973 -0.000025192 3 6 -0.000559677 0.000325965 0.000485341 4 6 -0.000841642 0.000376918 0.000550740 5 6 -0.000739537 0.000096984 0.000328245 6 6 -0.000194273 -0.000184314 -0.000184259 7 1 -0.000138902 0.000077797 0.000200749 8 1 0.000042304 -0.000030402 -0.000061988 9 1 0.000012941 0.000004719 -0.000013486 10 6 -0.001368301 0.000656267 0.001670806 11 6 -0.001757309 0.000886204 0.001409166 12 1 -0.000086811 0.000006962 0.000039156 13 1 0.000002358 -0.000035294 -0.000040090 14 1 -0.000104064 0.000060348 0.000018139 15 8 0.003232352 -0.000405479 -0.001017398 16 8 0.000463436 -0.000854153 -0.000396666 17 16 0.002349842 -0.000951566 -0.002940233 18 1 -0.000250017 0.000070770 0.000262312 19 1 -0.000088505 0.000054527 0.000061071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232352 RMS 0.000856173 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008092830 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.12536 # 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 -2.552456 -1.174166 -0.224006 2 6 0 -1.475247 -1.395335 0.556521 3 6 0 -0.551049 -0.315378 0.930843 4 6 0 -0.840384 1.037258 0.401183 5 6 0 -2.013930 1.187083 -0.470188 6 6 0 -2.827767 0.151837 -0.758299 7 1 0 0.771448 -1.581226 2.037683 8 1 0 -3.244469 -1.973759 -0.487258 9 1 0 -1.250494 -2.387408 0.948110 10 6 0 0.539316 -0.586065 1.684682 11 6 0 -0.043009 2.097360 0.644005 12 1 0 -2.196700 2.184403 -0.871862 13 1 0 -3.701565 0.264980 -1.397055 14 1 0 0.818014 2.075986 1.299618 15 8 0 1.875515 1.114010 -0.487709 16 8 0 1.795527 -1.408954 -1.152936 17 16 0 2.075044 -0.286223 -0.337922 18 1 0 -0.196959 3.067159 0.189908 19 1 0 1.174802 0.173214 2.119994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469887 0.000000 4 C 2.865737 2.518867 1.481175 0.000000 5 C 2.434360 2.830758 2.521963 1.469335 0.000000 6 C 1.455867 2.439632 2.873141 2.465372 1.347988 7 H 4.040950 2.697413 2.139267 3.483186 4.659536 8 H 1.089740 2.134056 3.466374 3.954134 3.391967 9 H 2.130943 1.089984 2.186968 3.492228 3.920636 10 C 3.680762 2.446657 1.352938 2.487191 3.782404 11 C 4.213508 3.775960 2.482274 1.348549 2.440197 12 H 3.438934 3.921135 3.493826 2.185447 1.090594 13 H 2.183491 3.395525 3.960009 3.466472 2.134822 14 H 4.923920 4.226265 2.780099 2.153236 3.455759 15 O 4.991214 4.314491 3.153356 2.858693 3.890171 16 O 4.452302 3.690581 3.323320 3.917558 4.660205 17 S 4.713298 3.825536 2.916673 3.285970 4.348314 18 H 4.869141 4.656424 3.480794 2.139891 2.696627 19 H 4.604587 3.453629 2.152060 2.786011 4.231428 6 7 8 9 10 6 C 0.000000 7 H 4.876000 0.000000 8 H 2.182948 4.759937 0.000000 9 H 3.442004 2.434204 2.491450 0.000000 10 C 4.224915 1.081129 4.578214 2.644011 0.000000 11 C 3.675104 4.017172 5.301237 4.654422 2.936474 12 H 2.131306 5.608503 4.305352 5.010894 4.658025 13 H 1.088270 5.934117 2.459394 4.306125 5.310974 14 H 4.607504 3.731234 6.008089 4.931954 2.704157 15 O 4.808312 3.854979 5.979010 4.908507 3.065121 16 O 4.895575 3.355364 5.115046 3.827533 3.210496 17 S 4.940260 3.003314 5.582768 4.138607 2.557204 18 H 4.039722 5.095053 5.929311 5.606881 4.015283 19 H 4.930070 1.802090 5.562123 3.716471 1.081593 11 12 13 14 15 11 C 0.000000 12 H 2.635112 0.000000 13 H 4.572589 2.494921 0.000000 14 H 1.082426 3.716932 5.565823 0.000000 15 O 2.434849 4.228031 5.714156 2.288721 0.000000 16 O 4.347810 5.378577 5.751493 4.372112 2.610416 17 S 3.336435 4.963555 5.898712 3.137148 1.422286 18 H 1.081858 2.430140 4.759509 1.801125 2.927304 19 H 2.713659 4.935900 6.013070 2.102583 2.859408 16 17 18 19 16 O 0.000000 17 S 1.415240 0.000000 18 H 5.080239 4.084822 0.000000 19 H 3.687903 2.657607 3.739235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789713 0.7757176 0.6660873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4438647165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909759749993E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000113202 -0.000197594 -0.000353053 2 6 -0.000068722 0.000057957 -0.000019343 3 6 -0.000557229 0.000329624 0.000470207 4 6 -0.000833272 0.000358405 0.000535662 5 6 -0.000749442 0.000096650 0.000350995 6 6 -0.000201376 -0.000176331 -0.000163615 7 1 -0.000122853 0.000076462 0.000177098 8 1 0.000045569 -0.000029908 -0.000063270 9 1 0.000013473 0.000006331 -0.000012097 10 6 -0.001238293 0.000660005 0.001477737 11 6 -0.001596013 0.000780767 0.001250464 12 1 -0.000089357 0.000007452 0.000044721 13 1 0.000000200 -0.000033458 -0.000035873 14 1 -0.000099151 0.000056305 0.000027005 15 8 0.003028368 -0.000394015 -0.000890491 16 8 0.000438577 -0.000780748 -0.000405937 17 16 0.002221123 -0.000936333 -0.002676674 18 1 -0.000219169 0.000060360 0.000225394 19 1 -0.000085635 0.000058069 0.000061072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028368 RMS 0.000793218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007241754 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.39105 # 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 -2.551420 -1.175843 -0.226802 2 6 0 -1.475907 -1.394910 0.556287 3 6 0 -0.555229 -0.312829 0.934752 4 6 0 -0.846826 1.040423 0.405469 5 6 0 -2.020097 1.187884 -0.467353 6 6 0 -2.829450 0.150516 -0.759568 7 1 0 0.760988 -1.574412 2.053216 8 1 0 -3.240274 -1.976977 -0.493506 9 1 0 -1.249199 -2.386897 0.947019 10 6 0 0.529487 -0.580750 1.695994 11 6 0 -0.055654 2.103039 0.653639 12 1 0 -2.205368 2.185407 -0.867371 13 1 0 -3.701955 0.261790 -1.400465 14 1 0 0.810576 2.080085 1.302128 15 8 0 1.893316 1.111558 -0.492742 16 8 0 1.798110 -1.413477 -1.155442 17 16 0 2.081597 -0.288997 -0.345641 18 1 0 -0.216917 3.075620 0.208366 19 1 0 1.167923 0.179578 2.124679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465518 1.470301 0.000000 4 C 2.866573 2.519789 1.482046 0.000000 5 C 2.434619 2.831043 2.522673 1.469738 0.000000 6 C 1.456149 2.439650 2.873585 2.465774 1.347802 7 H 4.040963 2.697539 2.138920 3.483891 4.660256 8 H 1.089710 2.133977 3.466811 3.954927 3.392028 9 H 2.130795 1.090003 2.187123 3.493094 3.920943 10 C 3.680117 2.446098 1.351990 2.487547 3.782659 11 C 4.213678 3.776538 2.482945 1.347848 2.439911 12 H 3.439197 3.921426 3.494537 2.185577 1.090593 13 H 2.183576 3.395412 3.960469 3.466905 2.134712 14 H 4.923587 4.226095 2.779645 2.152179 3.455401 15 O 5.005856 4.328337 3.172063 2.884479 3.914239 16 O 4.453902 3.694530 3.334447 3.931126 4.671108 17 S 4.718629 3.833061 2.931351 3.302602 4.361179 18 H 4.869724 4.657440 3.481907 2.139548 2.696592 19 H 4.604361 3.453796 2.151195 2.784950 4.230695 6 7 8 9 10 6 C 0.000000 7 H 4.876308 0.000000 8 H 2.183069 4.760037 0.000000 9 H 3.442107 2.434062 2.491491 0.000000 10 C 4.224570 1.081002 4.577604 2.643267 0.000000 11 C 3.674702 4.018628 5.301346 4.655121 2.937961 12 H 2.131168 5.609397 4.305373 5.011211 4.658529 13 H 1.088300 5.934426 2.459227 4.306069 5.310653 14 H 4.606909 3.731212 6.007781 4.931806 2.704475 15 O 4.826936 3.870207 5.991059 4.918079 3.084557 16 O 4.900724 3.375945 5.112827 3.828052 3.230096 17 S 4.948018 3.025031 5.585110 4.143231 2.581169 18 H 4.039611 5.097310 5.929760 5.608058 4.017361 19 H 4.929372 1.801995 5.562178 3.717009 1.081420 11 12 13 14 15 11 C 0.000000 12 H 2.634677 0.000000 13 H 4.572204 2.494848 0.000000 14 H 1.082321 3.716683 5.565352 0.000000 15 O 2.468948 4.253552 5.731764 2.309097 0.000000 16 O 4.367504 5.390991 5.754760 4.384044 2.612285 17 S 3.359797 4.977242 5.904701 3.153281 1.420789 18 H 1.081752 2.429739 4.759356 1.800873 2.966846 19 H 2.713080 4.935059 6.012413 2.101479 2.871528 16 17 18 19 16 O 0.000000 17 S 1.414425 0.000000 18 H 5.106104 4.112266 0.000000 19 H 3.700561 2.675227 3.738595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712680 0.7714339 0.6631860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0362514044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948051771434E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 0.000123383 -0.000189746 -0.000350913 2 6 -0.000061593 0.000066224 -0.000016856 3 6 -0.000544200 0.000326664 0.000446939 4 6 -0.000812803 0.000338092 0.000512363 5 6 -0.000748575 0.000094800 0.000364767 6 6 -0.000206478 -0.000165506 -0.000139550 7 1 -0.000106756 0.000073192 0.000153534 8 1 0.000047734 -0.000028566 -0.000062926 9 1 0.000014001 0.000007531 -0.000011136 10 6 -0.001108005 0.000647069 0.001291312 11 6 -0.001441428 0.000688684 0.001093683 12 1 -0.000090441 0.000007412 0.000048780 13 1 -0.000002050 -0.000031306 -0.000031113 14 1 -0.000093481 0.000052577 0.000031934 15 8 0.002813566 -0.000385868 -0.000772912 16 8 0.000409342 -0.000699078 -0.000412559 17 16 0.002080494 -0.000913542 -0.002395554 18 1 -0.000191208 0.000051909 0.000190699 19 1 -0.000081504 0.000059459 0.000059507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813566 RMS 0.000728247 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006571824 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65673 # 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 -2.550235 -1.177581 -0.229826 2 6 0 -1.476528 -1.394382 0.556057 3 6 0 -0.559692 -0.310055 0.938766 4 6 0 -0.853694 1.043655 0.409924 5 6 0 -2.026763 1.188765 -0.464142 6 6 0 -2.831353 0.149136 -0.760736 7 1 0 0.751088 -1.567299 2.067895 8 1 0 -3.235595 -1.980419 -0.500270 9 1 0 -1.247725 -2.386259 0.945894 10 6 0 0.519924 -0.575094 1.706781 11 6 0 -0.068109 2.108553 0.662814 12 1 0 -2.214901 2.186560 -0.862128 13 1 0 -3.702624 0.258518 -1.403680 14 1 0 0.802611 2.084378 1.305075 15 8 0 1.911364 1.108980 -0.497511 16 8 0 1.800735 -1.417874 -1.158218 17 16 0 2.088297 -0.291979 -0.353149 18 1 0 -0.236014 3.083499 0.225479 19 1 0 1.160632 0.186375 2.129631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465861 1.470653 0.000000 4 C 2.867301 2.520576 1.482782 0.000000 5 C 2.434855 2.831292 2.523273 1.470081 0.000000 6 C 1.456390 2.439661 2.873953 2.466119 1.347650 7 H 4.041056 2.697745 2.138630 3.484433 4.660853 8 H 1.089682 2.133913 3.467189 3.955620 3.392094 9 H 2.130669 1.090020 2.187250 3.493828 3.921211 10 C 3.679581 2.445653 1.351171 2.487772 3.782819 11 C 4.213838 3.776982 2.483439 1.347258 2.439747 12 H 3.439433 3.921682 3.495143 2.185688 1.090589 13 H 2.183647 3.395314 3.960853 3.467276 2.134620 14 H 4.923197 4.225787 2.779094 2.151220 3.455084 15 O 5.020546 4.342193 3.191030 2.910885 3.939077 16 O 4.455400 3.698613 3.346075 3.945147 4.682526 17 S 4.723926 3.840563 2.946390 3.319866 4.374774 18 H 4.870290 4.658280 3.482780 2.139279 2.696735 19 H 4.604123 3.453917 2.150376 2.783852 4.229885 6 7 8 9 10 6 C 0.000000 7 H 4.876596 0.000000 8 H 2.183176 4.760229 0.000000 9 H 3.442193 2.434098 2.491531 0.000000 10 C 4.224240 1.080884 4.577110 2.642698 0.000000 11 C 3.674415 4.019605 5.301455 4.655637 2.938981 12 H 2.131054 5.610132 4.305400 5.011491 4.658894 13 H 1.088327 5.934728 2.459086 4.306028 5.310348 14 H 4.606346 3.730857 6.007408 4.931479 2.704454 15 O 4.846024 3.884587 6.002964 4.927469 3.103404 16 O 4.906093 3.395864 5.110183 3.828598 3.249458 17 S 4.956175 3.045657 5.587155 4.147597 2.604470 18 H 4.039665 5.098900 5.930216 5.608993 4.018830 19 H 4.928646 1.801918 5.562211 3.717507 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.634435 0.000000 13 H 4.571950 2.494784 0.000000 14 H 1.082237 3.716529 5.564914 0.000000 15 O 2.502762 4.280209 5.749895 2.330247 0.000000 16 O 4.386847 5.404160 5.758256 4.396570 2.614147 17 S 3.383020 4.991967 5.911128 3.170137 1.419447 18 H 1.081653 2.429688 4.759419 1.800697 3.005441 19 H 2.712218 4.934124 6.011718 2.100116 2.883864 16 17 18 19 16 O 0.000000 17 S 1.413672 0.000000 18 H 5.130821 4.138971 0.000000 19 H 3.713933 2.693247 3.737611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638734 0.7671084 0.6602151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6311709452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983028591281E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 0.000129001 -0.000179325 -0.000340917 2 6 -0.000052035 0.000071315 -0.000018120 3 6 -0.000522185 0.000318457 0.000416779 4 6 -0.000782761 0.000317053 0.000482570 5 6 -0.000738765 0.000091397 0.000370303 6 6 -0.000210373 -0.000152917 -0.000113207 7 1 -0.000091539 0.000068679 0.000131305 8 1 0.000048772 -0.000026555 -0.000061093 9 1 0.000014626 0.000008377 -0.000010718 10 6 -0.000983358 0.000622086 0.001118018 11 6 -0.001298607 0.000610374 0.000945503 12 1 -0.000090209 0.000006853 0.000051373 13 1 -0.000004354 -0.000028990 -0.000026061 14 1 -0.000087460 0.000049305 0.000033751 15 8 0.002598774 -0.000379575 -0.000666400 16 8 0.000377900 -0.000615460 -0.000416271 17 16 0.001935974 -0.000885325 -0.002113318 18 1 -0.000166836 0.000045099 0.000159618 19 1 -0.000076565 0.000059152 0.000056884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598774 RMS 0.000664372 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006072643 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.92242 # 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 -2.548917 -1.179368 -0.233035 2 6 0 -1.477080 -1.393762 0.555792 3 6 0 -0.564385 -0.307076 0.942832 4 6 0 -0.860951 1.046959 0.414505 5 6 0 -2.033924 1.189719 -0.460571 6 6 0 -2.833501 0.147710 -0.761761 7 1 0 0.741782 -1.559959 2.081652 8 1 0 -3.230480 -1.984052 -0.507460 9 1 0 -1.246025 -2.385509 0.944670 10 6 0 0.510640 -0.569153 1.717029 11 6 0 -0.080422 2.113962 0.671500 12 1 0 -2.225289 2.187844 -0.856172 13 1 0 -3.703626 0.255180 -1.406620 14 1 0 0.794193 2.088905 1.308297 15 8 0 1.929656 1.106243 -0.502022 16 8 0 1.803391 -1.422102 -1.161282 17 16 0 2.095139 -0.295175 -0.360388 18 1 0 -0.254392 3.090898 0.241264 19 1 0 1.152996 0.193545 2.134797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867939 2.521250 1.483406 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874258 2.466416 1.347524 7 H 4.041204 2.698003 2.138387 3.484847 4.661349 8 H 1.089657 2.133860 3.467515 3.956225 3.392163 9 H 2.130563 1.090034 2.187355 3.494453 3.921447 10 C 3.679131 2.445298 1.350461 2.487900 3.782907 11 C 4.213985 3.777323 2.483800 1.346761 2.439668 12 H 3.439644 3.921908 3.495660 2.185785 1.090584 13 H 2.183708 3.395229 3.961173 3.467595 2.134544 14 H 4.922774 4.225390 2.778493 2.150352 3.454805 15 O 5.035275 4.356013 3.210189 2.937860 3.964676 16 O 4.456809 3.702787 3.358116 3.959556 4.694422 17 S 4.729194 3.847990 2.961687 3.337701 4.389090 18 H 4.870830 4.658978 3.483464 2.139068 2.696997 19 H 4.603877 3.453998 2.149605 2.782751 4.229038 6 7 8 9 10 6 C 0.000000 7 H 4.876862 0.000000 8 H 2.183271 4.760486 0.000000 9 H 3.442265 2.434263 2.491568 0.000000 10 C 4.223929 1.080775 4.576710 2.642264 0.000000 11 C 3.674211 4.020229 5.301559 4.656017 2.939658 12 H 2.130958 5.610735 4.305430 5.011741 4.659152 13 H 1.088352 5.935018 2.458966 4.305997 5.310061 14 H 4.605816 3.730286 6.006992 4.931034 2.704207 15 O 4.865585 3.898083 6.014728 4.936618 3.121658 16 O 4.911690 3.415060 5.107164 3.829115 3.268547 17 S 4.964750 3.065096 5.588931 4.151632 2.627044 18 H 4.039829 5.099987 5.930667 5.609738 4.019842 19 H 4.927912 1.801859 5.562222 3.717960 1.081138 11 12 13 14 15 11 C 0.000000 12 H 2.634329 0.000000 13 H 4.571790 2.494728 0.000000 14 H 1.082169 3.716448 5.564504 0.000000 15 O 2.536349 4.307998 5.768577 2.352054 0.000000 16 O 4.405859 5.418031 5.762005 4.409589 2.615931 17 S 3.406142 5.007722 5.918038 3.187603 1.418245 18 H 1.081561 2.429878 4.759626 1.800578 3.043254 19 H 2.711192 4.933147 6.011008 2.098627 2.896383 16 17 18 19 16 O 0.000000 17 S 1.412980 0.000000 18 H 5.154491 4.165066 0.000000 19 H 3.727931 2.711536 3.736424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568037 0.7627511 0.6571752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2291353355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101483916687E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129961 -0.000166972 -0.000324392 2 6 -0.000040353 0.000073786 -0.000022987 3 6 -0.000493140 0.000306312 0.000381280 4 6 -0.000745639 0.000295992 0.000447976 5 6 -0.000721686 0.000086605 0.000368531 6 6 -0.000213732 -0.000139475 -0.000085565 7 1 -0.000077729 0.000063542 0.000111118 8 1 0.000048729 -0.000024072 -0.000058020 9 1 0.000015407 0.000008934 -0.000010878 10 6 -0.000867779 0.000589463 0.000961105 11 6 -0.001169636 0.000544473 0.000810032 12 1 -0.000088824 0.000005839 0.000052607 13 1 -0.000006693 -0.000026630 -0.000020908 14 1 -0.000081411 0.000046466 0.000033342 15 8 0.002391082 -0.000373894 -0.000570935 16 8 0.000346035 -0.000534444 -0.000416595 17 16 0.001792738 -0.000853102 -0.001842029 18 1 -0.000146082 0.000039563 0.000132728 19 1 -0.000071248 0.000057613 0.000053590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391082 RMS 0.000603574 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005742757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.18811 # 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 -2.547494 -1.181188 -0.236379 2 6 0 -1.477532 -1.393061 0.555446 3 6 0 -0.569250 -0.303911 0.946891 4 6 0 -0.868553 1.050338 0.419163 5 6 0 -2.041569 1.190737 -0.456668 6 6 0 -2.835924 0.146254 -0.762597 7 1 0 0.733085 -1.552455 2.094452 8 1 0 -3.224997 -1.987837 -0.514965 9 1 0 -1.244043 -2.384668 0.943264 10 6 0 0.501644 -0.562976 1.726727 11 6 0 -0.092639 2.119316 0.679680 12 1 0 -2.236503 2.189233 -0.849562 13 1 0 -3.705023 0.251793 -1.409197 14 1 0 0.785383 2.093701 1.311658 15 8 0 1.948184 1.103323 -0.506272 16 8 0 1.806065 -1.426129 -1.164644 17 16 0 2.102112 -0.298589 -0.367309 18 1 0 -0.272198 3.097915 0.255780 19 1 0 1.145073 0.201034 2.140132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868498 2.521830 1.483937 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439664 2.874510 2.466672 1.347419 7 H 4.041387 2.698290 2.138185 3.485164 4.661762 8 H 1.089634 2.133816 3.467797 3.956757 3.392231 9 H 2.130470 1.090048 2.187443 3.494987 3.921655 10 C 3.678752 2.445011 1.349842 2.487960 3.782943 11 C 4.214119 3.777585 2.484067 1.346338 2.439646 12 H 3.439832 3.922106 3.496104 2.185871 1.090578 13 H 2.183760 3.395156 3.961442 3.467871 2.134480 14 H 4.922335 4.224943 2.777882 2.149572 3.454559 15 O 5.050044 4.369749 3.229468 2.965341 3.991018 16 O 4.458154 3.706994 3.370471 3.974282 4.706751 17 S 4.734444 3.855281 2.977134 3.356039 4.404109 18 H 4.871336 4.659559 3.484005 2.138903 2.697329 19 H 4.603628 3.454044 2.148883 2.781680 4.228188 6 7 8 9 10 6 C 0.000000 7 H 4.877106 0.000000 8 H 2.183356 4.760780 0.000000 9 H 3.442326 2.434512 2.491603 0.000000 10 C 4.223636 1.080673 4.576381 2.641931 0.000000 11 C 3.674065 4.020609 5.301655 4.656294 2.940097 12 H 2.130876 5.611230 4.305460 5.011963 4.659332 13 H 1.088376 5.935290 2.458865 4.305975 5.309794 14 H 4.605317 3.729605 6.006550 4.930524 2.703834 15 O 4.885629 3.910676 6.026370 4.945457 3.139317 16 O 4.917529 3.433504 5.103839 3.829521 3.287335 17 S 4.973766 3.083291 5.590479 4.155248 2.648846 18 H 4.040060 5.100711 5.931099 5.610332 4.020527 19 H 4.927187 1.801817 5.562212 3.718363 1.081025 11 12 13 14 15 11 C 0.000000 12 H 2.634317 0.000000 13 H 4.571692 2.494677 0.000000 14 H 1.082116 3.716422 5.564119 0.000000 15 O 2.569763 4.336895 5.787842 2.374410 0.000000 16 O 4.424566 5.432539 5.766048 4.423015 2.617590 17 S 3.429196 5.024482 5.925476 3.205582 1.417168 18 H 1.081475 2.430222 4.759920 1.800501 3.080457 19 H 2.710102 4.932166 6.010303 2.097125 2.909049 16 17 18 19 16 O 0.000000 17 S 1.412350 0.000000 18 H 5.177234 4.190684 0.000000 19 H 3.742474 2.729983 3.735152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500752 0.7583717 0.6540675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8306589942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104369585311E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 0.000126634 -0.000153336 -0.000302966 2 6 -0.000027075 0.000074148 -0.000030855 3 6 -0.000459126 0.000291439 0.000342223 4 6 -0.000703786 0.000275345 0.000410221 5 6 -0.000698868 0.000080762 0.000360617 6 6 -0.000216976 -0.000125936 -0.000057549 7 1 -0.000065531 0.000058271 0.000093267 8 1 0.000047705 -0.000021318 -0.000054007 9 1 0.000016344 0.000009277 -0.000011565 10 6 -0.000762955 0.000552884 0.000821607 11 6 -0.001054694 0.000488896 0.000689285 12 1 -0.000086473 0.000004476 0.000052665 13 1 -0.000009059 -0.000024318 -0.000015788 14 1 -0.000075536 0.000043947 0.000031493 15 8 0.002194785 -0.000367898 -0.000485646 16 8 0.000315093 -0.000459076 -0.000413129 17 16 0.001654016 -0.000817794 -0.001589825 18 1 -0.000128619 0.000034972 0.000110041 19 1 -0.000065877 0.000055257 0.000049910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194785 RMS 0.000546994 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005573849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.45379 # 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 -2.545995 -1.183024 -0.239803 2 6 0 -1.477848 -1.392289 0.554969 3 6 0 -0.574228 -0.300581 0.950874 4 6 0 -0.876457 1.053786 0.423843 5 6 0 -2.049679 1.191807 -0.452466 6 6 0 -2.838655 0.144781 -0.763194 7 1 0 0.724994 -1.544829 2.106289 8 1 0 -3.219223 -1.991733 -0.522666 9 1 0 -1.241719 -2.383753 0.941586 10 6 0 0.492943 -0.556600 1.735870 11 6 0 -0.104797 2.124656 0.687349 12 1 0 -2.248503 2.190700 -0.842372 13 1 0 -3.706878 0.248375 -1.411319 14 1 0 0.776230 2.098788 1.315046 15 8 0 1.966941 1.100205 -0.510249 16 8 0 1.808748 -1.429931 -1.168304 17 16 0 2.109206 -0.302219 -0.373875 18 1 0 -0.289574 3.104633 0.269113 19 1 0 1.136911 0.208802 2.145590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868990 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470856 0.000000 6 C 1.456933 2.439658 2.874719 2.466895 1.347331 7 H 4.041586 2.698588 2.138017 3.485409 4.662104 8 H 1.089614 2.133780 3.468042 3.957224 3.392299 9 H 2.130390 1.090060 2.187518 3.495447 3.921837 10 C 3.678428 2.444774 1.349303 2.487975 3.782944 11 C 4.214238 3.777789 2.484267 1.345978 2.439662 12 H 3.440001 3.922279 3.496485 2.185951 1.090571 13 H 2.183806 3.395091 3.961668 3.468111 2.134426 14 H 4.921893 4.224477 2.777288 2.148871 3.454342 15 O 5.064866 4.383354 3.248787 2.993258 4.018080 16 O 4.459469 3.711173 3.383034 3.989250 4.719470 17 S 4.739692 3.862377 2.992620 3.374802 4.419798 18 H 4.871800 4.660045 3.484438 2.138772 2.697694 19 H 4.603376 3.454060 2.148212 2.780659 4.227357 6 7 8 9 10 6 C 0.000000 7 H 4.877326 0.000000 8 H 2.183432 4.761090 0.000000 9 H 3.442377 2.434808 2.491633 0.000000 10 C 4.223364 1.080580 4.576108 2.641671 0.000000 11 C 3.673957 4.020828 5.301739 4.656498 2.940378 12 H 2.130806 5.611636 4.305491 5.012158 4.659454 13 H 1.088398 5.935541 2.458780 4.305958 5.309547 14 H 4.604848 3.728892 6.006097 4.929986 2.703412 15 O 4.906177 3.922360 6.037924 4.953916 3.156379 16 O 4.923636 3.451186 5.100290 3.829721 3.305795 17 S 4.983243 3.100215 5.591846 4.158355 2.669839 18 H 4.040322 5.101182 5.931501 5.610809 4.020988 19 H 4.926485 1.801788 5.562180 3.718716 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.634365 0.000000 13 H 4.571633 2.494631 0.000000 14 H 1.082073 3.716437 5.563754 0.000000 15 O 2.603044 4.366858 5.807734 2.397219 0.000000 16 O 4.442993 5.447613 5.770434 4.436776 2.619094 17 S 3.452206 5.042198 5.933488 3.223991 1.416203 18 H 1.081397 2.430653 4.760256 1.800455 3.117209 19 H 2.709022 4.931213 6.009614 2.095697 2.921820 16 17 18 19 16 O 0.000000 17 S 1.411781 0.000000 18 H 5.199173 4.215949 0.000000 19 H 3.757487 2.748491 3.733881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437045 0.7539795 0.6508938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4362725116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106984056699E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.98D-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 0.000119664 -0.000139027 -0.000278332 2 6 -0.000012833 0.000072908 -0.000040826 3 6 -0.000422218 0.000274820 0.000301452 4 6 -0.000659254 0.000255392 0.000370936 5 6 -0.000671738 0.000074269 0.000347887 6 6 -0.000220263 -0.000112910 -0.000030025 7 1 -0.000054969 0.000053192 0.000077791 8 1 0.000045858 -0.000018475 -0.000049407 9 1 0.000017385 0.000009491 -0.000012671 10 6 -0.000669310 0.000515072 0.000699139 11 6 -0.000952843 0.000441532 0.000583648 12 1 -0.000083350 0.000002899 0.000051757 13 1 -0.000011400 -0.000022124 -0.000010838 14 1 -0.000069965 0.000041631 0.000028829 15 8 0.002012095 -0.000361070 -0.000409422 16 8 0.000286014 -0.000390979 -0.000405688 17 16 0.001521753 -0.000780105 -0.001361503 18 1 -0.000113956 0.000031071 0.000091233 19 1 -0.000060672 0.000052413 0.000046040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012095 RMS 0.000495163 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.71948 # 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 -2.544457 -1.184861 -0.243251 2 6 0 -1.477998 -1.391456 0.554312 3 6 0 -0.579260 -0.297107 0.954714 4 6 0 -0.884617 1.057299 0.428489 5 6 0 -2.058231 1.192916 -0.448001 6 6 0 -2.841727 0.143302 -0.763506 7 1 0 0.717500 -1.537111 2.117177 8 1 0 -3.213242 -1.995702 -0.530444 9 1 0 -1.238991 -2.382783 0.939543 10 6 0 0.484538 -0.550056 1.744458 11 6 0 -0.116927 2.130009 0.694510 12 1 0 -2.261234 2.192213 -0.834681 13 1 0 -3.709260 0.244943 -1.412898 14 1 0 0.766777 2.104178 1.318374 15 8 0 1.985919 1.096882 -0.513934 16 8 0 1.811437 -1.433498 -1.172251 17 16 0 2.116404 -0.306060 -0.380064 18 1 0 -0.306638 3.111123 0.281362 19 1 0 1.128550 0.216817 2.151130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869423 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467088 1.347256 7 H 4.041790 2.698883 2.137876 3.485600 4.662388 8 H 1.089594 2.133748 3.468254 3.957633 3.392363 9 H 2.130319 1.090071 2.187583 3.495843 3.921996 10 C 3.678148 2.444575 1.348830 2.487960 3.782922 11 C 4.214341 3.777948 2.484422 1.345668 2.439701 12 H 3.440151 3.922429 3.496811 2.186025 1.090563 13 H 2.183845 3.395033 3.961856 3.468319 2.134379 14 H 4.921456 4.224011 2.776731 2.148245 3.454150 15 O 5.079757 4.396783 3.268070 3.021541 4.045828 16 O 4.460793 3.715261 3.395702 4.004390 4.732538 17 S 4.744959 3.869220 3.008042 3.393911 4.436116 18 H 4.872221 4.660451 3.484790 2.138668 2.698067 19 H 4.603123 3.454050 2.147590 2.779702 4.226562 6 7 8 9 10 6 C 0.000000 7 H 4.877522 0.000000 8 H 2.183502 4.761401 0.000000 9 H 3.442419 2.435126 2.491659 0.000000 10 C 4.223111 1.080495 4.575877 2.641463 0.000000 11 C 3.673874 4.020948 5.301809 4.656647 2.940561 12 H 2.130745 5.611967 4.305521 5.012329 4.659534 13 H 1.088418 5.935768 2.458709 4.305944 5.309318 14 H 4.604407 3.728204 6.005639 4.929446 2.702992 15 O 4.927248 3.933136 6.049432 4.961926 3.172836 16 O 4.930041 3.468107 5.096605 3.829611 3.323901 17 S 4.993197 3.115868 5.593088 4.160867 2.690003 18 H 4.040592 5.101485 5.931866 5.611193 4.021298 19 H 4.925810 1.801771 5.562125 3.719020 1.080846 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571597 2.494589 0.000000 14 H 1.082038 3.716484 5.563409 0.000000 15 O 2.636219 4.397833 5.828294 2.420394 0.000000 16 O 4.461162 5.463184 5.775220 4.450807 2.620429 17 S 3.475185 5.060806 5.942114 3.242751 1.415342 18 H 1.081326 2.431130 4.760603 1.800431 3.153645 19 H 2.707999 4.930304 6.008951 2.094396 2.934649 16 17 18 19 16 O 0.000000 17 S 1.411270 0.000000 18 H 5.220422 4.240961 0.000000 19 H 3.772895 2.766984 3.732667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377073 0.7495830 0.6476567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0465202243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109352237420E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109929 -0.000124585 -0.000252138 2 6 0.000001589 0.000070532 -0.000051844 3 6 -0.000384236 0.000257307 0.000260674 4 6 -0.000613763 0.000236295 0.000331582 5 6 -0.000641586 0.000067535 0.000331769 6 6 -0.000223465 -0.000100842 -0.000003820 7 1 -0.000045931 0.000048490 0.000064544 8 1 0.000043372 -0.000015686 -0.000044534 9 1 0.000018448 0.000009654 -0.000014058 10 6 -0.000586509 0.000477796 0.000592533 11 6 -0.000862622 0.000400524 0.000492378 12 1 -0.000079656 0.000001234 0.000050130 13 1 -0.000013648 -0.000020101 -0.000006169 14 1 -0.000064734 0.000039418 0.000025769 15 8 0.001843732 -0.000353179 -0.000341202 16 8 0.000259340 -0.000330841 -0.000394447 17 16 0.001397095 -0.000740531 -0.001159084 18 1 -0.000101589 0.000027675 0.000075804 19 1 -0.000055767 0.000049307 0.000042112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843732 RMS 0.000448190 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667299 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 3.98516 # 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 -2.542918 -1.186684 -0.246673 2 6 0 -1.477950 -1.390574 0.553430 3 6 0 -0.584295 -0.293510 0.958351 4 6 0 -0.892989 1.060866 0.433050 5 6 0 -2.067199 1.194051 -0.443309 6 6 0 -2.845171 0.141829 -0.763490 7 1 0 0.710585 -1.529320 2.127141 8 1 0 -3.207138 -1.999707 -0.538191 9 1 0 -1.235803 -2.381774 0.937052 10 6 0 0.476430 -0.543365 1.752491 11 6 0 -0.129048 2.135395 0.701174 12 1 0 -2.274639 2.193746 -0.826569 13 1 0 -3.712229 0.241511 -1.413851 14 1 0 0.757065 2.109866 1.321575 15 8 0 2.005108 1.093352 -0.517304 16 8 0 1.814127 -1.436826 -1.176464 17 16 0 2.123693 -0.310100 -0.385863 18 1 0 -0.323486 3.117437 0.292628 19 1 0 1.120025 0.225055 2.156711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 4.041989 2.699168 2.137759 3.485751 4.662623 8 H 1.089576 2.133722 3.468436 3.957992 3.392426 9 H 2.130257 1.090082 2.187639 3.496186 3.922134 10 C 3.677905 2.444405 1.348416 2.487929 3.782883 11 C 4.214427 3.778071 2.484545 1.345402 2.439754 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.921030 4.223556 2.776219 2.147686 3.453984 15 O 5.094738 4.409995 3.287241 3.050114 4.074224 16 O 4.462166 3.719200 3.408378 4.019637 4.745917 17 S 4.750266 3.875762 3.023307 3.413288 4.453015 18 H 4.872595 4.660791 3.485078 2.138583 2.698436 19 H 4.602870 3.454018 2.147017 2.778815 4.225808 6 7 8 9 10 6 C 0.000000 7 H 4.877693 0.000000 8 H 2.183565 4.761703 0.000000 9 H 3.442452 2.435450 2.491681 0.000000 10 C 4.222876 1.080416 4.575678 2.641294 0.000000 11 C 3.673808 4.021008 5.301861 4.656754 2.940684 12 H 2.130692 5.612235 4.305550 5.012476 4.659582 13 H 1.088438 5.935971 2.458649 4.305932 5.309107 14 H 4.603995 3.727570 6.005183 4.928916 2.702606 15 O 4.948859 3.943006 6.060938 4.969423 3.188679 16 O 4.936776 3.484275 5.092871 3.829093 3.341629 17 S 5.003643 3.130266 5.594259 4.162710 2.709325 18 H 4.040856 5.101676 5.932190 5.611500 4.021510 19 H 4.925167 1.801762 5.562050 3.719281 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571576 2.494551 0.000000 14 H 1.082010 3.716556 5.563083 0.000000 15 O 2.669300 4.429757 5.849562 2.443848 0.000000 16 O 4.479087 5.479186 5.780465 4.465043 2.621597 17 S 3.498133 5.080234 5.951388 3.261787 1.414573 18 H 1.081260 2.431626 4.760945 1.800423 3.189869 19 H 2.707059 4.929447 6.008316 2.093252 2.947485 16 17 18 19 16 O 0.000000 17 S 1.410813 0.000000 18 H 5.241082 4.265799 0.000000 19 H 3.788625 2.785394 3.731542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320984 0.7451902 0.6443594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6619486734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111498324041E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 0.000098382 -0.000110460 -0.000225783 2 6 0.000015414 0.000067446 -0.000062905 3 6 -0.000346678 0.000239535 0.000221343 4 6 -0.000568669 0.000218178 0.000293409 5 6 -0.000609595 0.000060903 0.000313654 6 6 -0.000226276 -0.000090017 0.000020335 7 1 -0.000038260 0.000044235 0.000053294 8 1 0.000040448 -0.000013052 -0.000039665 9 1 0.000019421 0.000009843 -0.000015562 10 6 -0.000513755 0.000442038 0.000500235 11 6 -0.000782392 0.000364414 0.000414030 12 1 -0.000075586 -0.000000412 0.000048028 13 1 -0.000015714 -0.000018279 -0.000001872 14 1 -0.000059834 0.000037238 0.000022558 15 8 0.001689389 -0.000344212 -0.000280131 16 8 0.000235313 -0.000278528 -0.000379814 17 16 0.001280668 -0.000699606 -0.000982571 18 1 -0.000091055 0.000024655 0.000063203 19 1 -0.000051220 0.000046082 0.000038214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689389 RMS 0.000405906 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887981 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.25085 # 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 -2.541411 -1.188481 -0.250028 2 6 0 -1.477687 -1.389649 0.552286 3 6 0 -0.589290 -0.289807 0.961732 4 6 0 -0.901533 1.064480 0.437480 5 6 0 -2.076557 1.195201 -0.438423 6 6 0 -2.849010 0.140369 -0.763111 7 1 0 0.704232 -1.521470 2.136212 8 1 0 -3.200987 -2.003718 -0.545814 9 1 0 -1.232116 -2.380739 0.934042 10 6 0 0.468620 -0.536547 1.759971 11 6 0 -0.141169 2.140819 0.707349 12 1 0 -2.288660 2.195273 -0.818103 13 1 0 -3.715835 0.238091 -1.414112 14 1 0 0.747136 2.115835 1.324590 15 8 0 2.024494 1.089620 -0.520332 16 8 0 1.816820 -1.439919 -1.180919 17 16 0 2.131056 -0.314326 -0.391271 18 1 0 -0.340189 3.123616 0.303004 19 1 0 1.111370 0.233494 2.162288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 4.042181 2.699439 2.137662 3.485873 4.662814 8 H 1.089560 2.133698 3.468594 3.958306 3.392485 9 H 2.130201 1.090093 2.187690 3.496482 3.922255 10 C 3.677690 2.444258 1.348050 2.487888 3.782831 11 C 4.214495 3.778164 2.484646 1.345172 2.439818 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.920616 4.223115 2.775754 2.147189 3.453841 15 O 5.109824 4.422958 3.306236 3.078907 4.103227 16 O 4.463626 3.722943 3.420976 4.034931 4.759573 17 S 4.755633 3.881964 3.038339 3.432860 4.470448 18 H 4.872925 4.661073 3.485317 2.138512 2.698791 19 H 4.602618 3.453971 2.146491 2.777999 4.225098 6 7 8 9 10 6 C 0.000000 7 H 4.877840 0.000000 8 H 2.183623 4.761992 0.000000 9 H 3.442479 2.435775 2.491701 0.000000 10 C 4.222657 1.080345 4.575505 2.641156 0.000000 11 C 3.673752 4.021034 5.301894 4.656827 2.940773 12 H 2.130645 5.612448 4.305578 5.012603 4.659603 13 H 1.088456 5.936148 2.458600 4.305921 5.308910 14 H 4.603610 3.727004 6.004731 4.928401 2.702269 15 O 4.971022 3.951976 6.072482 4.976354 3.203896 16 O 4.943870 3.499694 5.089167 3.828082 3.358952 17 S 5.014586 3.143437 5.595410 4.163825 2.727805 18 H 4.041107 5.101794 5.932470 5.611743 4.021657 19 H 4.924555 1.801761 5.561956 3.719506 1.080717 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571564 2.494517 0.000000 14 H 1.081987 3.716652 5.562779 0.000000 15 O 2.702280 4.462559 5.871568 2.467488 0.000000 16 O 4.496772 5.495564 5.786222 4.479418 2.622608 17 S 3.521038 5.100408 5.961334 3.281021 1.413887 18 H 1.081200 2.432127 4.761273 1.800427 3.225949 19 H 2.706213 4.928642 6.007709 2.092274 2.960270 16 17 18 19 16 O 0.000000 17 S 1.410407 0.000000 18 H 5.261232 4.290515 0.000000 19 H 3.804603 2.803664 3.730518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268902 0.7408084 0.6410058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2830903517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113444945742E-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000085947 -0.000096992 -0.000200354 2 6 0.000027938 0.000064000 -0.000073180 3 6 -0.000310699 0.000221994 0.000184570 4 6 -0.000524968 0.000201080 0.000257363 5 6 -0.000576790 0.000054613 0.000294766 6 6 -0.000228295 -0.000080540 0.000041874 7 1 -0.000031778 0.000040430 0.000043783 8 1 0.000037276 -0.000010634 -0.000035003 9 1 0.000020203 0.000010114 -0.000017047 10 6 -0.000450045 0.000408228 0.000420592 11 6 -0.000710543 0.000332115 0.000346846 12 1 -0.000071311 -0.000001968 0.000045676 13 1 -0.000017513 -0.000016670 0.000001993 14 1 -0.000055229 0.000035060 0.000019324 15 8 0.001548126 -0.000334285 -0.000225540 16 8 0.000213939 -0.000233460 -0.000362419 17 16 0.001172753 -0.000657830 -0.000830547 18 1 -0.000081962 0.000021927 0.000052894 19 1 -0.000047049 0.000042818 0.000034409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548126 RMS 0.000367980 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209041 at pt 95 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.51654 # 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 -2.539968 -1.190240 -0.253283 2 6 0 -1.477194 -1.388687 0.550856 3 6 0 -0.594209 -0.286017 0.964817 4 6 0 -0.910213 1.068128 0.441742 5 6 0 -2.086279 1.196356 -0.433366 6 6 0 -2.853265 0.138928 -0.762344 7 1 0 0.698421 -1.513572 2.144422 8 1 0 -3.194856 -2.007707 -0.553244 9 1 0 -1.227904 -2.379684 0.930465 10 6 0 0.461104 -0.529620 1.766902 11 6 0 -0.153288 2.146281 0.713040 12 1 0 -2.303246 2.196778 -0.809336 13 1 0 -3.720114 0.234692 -1.413633 14 1 0 0.737040 2.122059 1.327357 15 8 0 2.044057 1.085694 -0.522990 16 8 0 1.819518 -1.442782 -1.185584 17 16 0 2.138481 -0.318721 -0.396296 18 1 0 -0.356792 3.129685 0.312568 19 1 0 1.102615 0.242114 2.167820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439605 2.875239 2.467528 1.347089 7 H 4.042363 2.699695 2.137581 3.485972 4.662967 8 H 1.089544 2.133678 3.468730 3.958580 3.392541 9 H 2.130152 1.090103 2.187736 3.496739 3.922360 10 C 3.677499 2.444129 1.347727 2.487842 3.782769 11 C 4.214545 3.778231 2.484728 1.344972 2.439889 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394888 3.962252 3.468801 2.134277 14 H 4.920216 4.222691 2.775335 2.146747 3.453723 15 O 5.125027 4.435641 3.324997 3.107849 4.132790 16 O 4.465208 3.726454 3.433425 4.050222 4.773483 17 S 4.761080 3.887806 3.053079 3.452563 4.488367 18 H 4.873212 4.661305 3.485515 2.138452 2.699130 19 H 4.602367 3.453911 2.146008 2.777250 4.224428 6 7 8 9 10 6 C 0.000000 7 H 4.877963 0.000000 8 H 2.183677 4.762266 0.000000 9 H 3.442500 2.436097 2.491718 0.000000 10 C 4.222451 1.080279 4.575354 2.641043 0.000000 11 C 3.673704 4.021043 5.301908 4.656869 2.940841 12 H 2.130604 5.612610 4.305606 5.012710 4.659601 13 H 1.088473 5.936298 2.458560 4.305911 5.308725 14 H 4.603254 3.726513 6.004284 4.927901 2.701988 15 O 4.993738 3.960052 6.084098 4.982680 3.218476 16 O 4.951348 3.514372 5.085562 3.826517 3.375845 17 S 5.026029 3.155423 5.596587 4.164182 2.745451 18 H 4.041342 5.101863 5.932709 5.611932 4.021760 19 H 4.923972 1.801765 5.561847 3.719703 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634862 0.000000 13 H 4.571560 2.494487 0.000000 14 H 1.081968 3.716770 5.562499 0.000000 15 O 2.735130 4.496170 5.894329 2.491211 0.000000 16 O 4.514212 5.512273 5.792534 4.493854 2.623479 17 S 3.543877 5.121257 5.971966 3.300367 1.413275 18 H 1.081146 2.432626 4.761585 1.800438 3.261922 19 H 2.705462 4.927886 6.007127 2.091462 2.972944 16 17 18 19 16 O 0.000000 17 S 1.410045 0.000000 18 H 5.280932 4.315134 0.000000 19 H 3.820752 2.821745 3.729597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220927 0.7364438 0.6376002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9104462953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115212700194E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073411 -0.000084396 -0.000176602 2 6 0.000038621 0.000060457 -0.000082087 3 6 -0.000277072 0.000205015 0.000151086 4 6 -0.000483327 0.000185007 0.000224066 5 6 -0.000544001 0.000048804 0.000276066 6 6 -0.000229178 -0.000072393 0.000060480 7 1 -0.000026317 0.000037036 0.000035755 8 1 0.000034025 -0.000008450 -0.000030689 9 1 0.000020716 0.000010497 -0.000018400 10 6 -0.000394338 0.000376465 0.000352026 11 6 -0.000645642 0.000302838 0.000289046 12 1 -0.000066974 -0.000003401 0.000043260 13 1 -0.000018964 -0.000015274 0.000005384 14 1 -0.000050870 0.000032866 0.000016106 15 8 0.001418679 -0.000323560 -0.000176894 16 8 0.000195086 -0.000194809 -0.000342994 17 16 0.001073368 -0.000615701 -0.000700749 18 1 -0.000073988 0.000019433 0.000044400 19 1 -0.000043235 0.000039566 0.000030740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418679 RMS 0.000333995 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622382 at pt 95 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.78222 # 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 -2.538612 -1.191955 -0.256415 2 6 0 -1.476471 -1.387691 0.549122 3 6 0 -0.599027 -0.282155 0.967577 4 6 0 -0.918998 1.071803 0.445812 5 6 0 -2.096346 1.197511 -0.428153 6 6 0 -2.857945 0.137509 -0.761174 7 1 0 0.693129 -1.505636 2.151803 8 1 0 -3.188797 -2.011655 -0.560435 9 1 0 -1.223162 -2.378611 0.926294 10 6 0 0.453880 -0.522602 1.773288 11 6 0 -0.165390 2.151773 0.718246 12 1 0 -2.318356 2.198246 -0.800298 13 1 0 -3.725089 0.231321 -1.412382 14 1 0 0.726837 2.128503 1.329811 15 8 0 2.063774 1.081583 -0.525252 16 8 0 1.822226 -1.445425 -1.190430 17 16 0 2.145957 -0.323265 -0.400950 18 1 0 -0.373315 3.135659 0.321379 19 1 0 1.093791 0.250892 2.173264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870692 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525755 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 4.042532 2.699937 2.137514 3.486052 4.663084 8 H 1.089530 2.133661 3.468847 3.958817 3.392594 9 H 2.130108 1.090113 2.187779 3.496961 3.922451 10 C 3.677328 2.444016 1.347441 2.487793 3.782696 11 C 4.214578 3.778273 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468924 2.134252 14 H 4.919829 4.222281 2.774959 2.146356 3.453628 15 O 5.140351 4.448025 3.343475 3.136876 4.162867 16 O 4.466939 3.729715 3.445673 4.065469 4.787629 17 S 4.766624 3.893279 3.067490 3.472345 4.506733 18 H 4.873459 4.661493 3.485680 2.138400 2.699454 19 H 4.602120 3.453844 2.145566 2.776564 4.223794 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762525 0.000000 9 H 3.442517 2.436418 2.491734 0.000000 10 C 4.222254 1.080218 4.575220 2.640954 0.000000 11 C 3.673662 4.021043 5.301901 4.656882 2.940900 12 H 2.130569 5.612726 4.305632 5.012802 4.659576 13 H 1.088490 5.936420 2.458528 4.305900 5.308547 14 H 4.602927 3.726094 6.003843 4.927413 2.701765 15 O 5.016996 3.967240 6.095806 4.988374 3.232407 16 O 4.959228 3.528315 5.082112 3.824362 3.392285 17 S 5.037967 3.166269 5.597830 4.163771 2.762277 18 H 4.041560 5.101900 5.932906 5.612070 4.021836 19 H 4.923414 1.801772 5.561726 3.719878 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.635032 0.000000 13 H 4.571561 2.494462 0.000000 14 H 1.081953 3.716911 5.562244 0.000000 15 O 2.767808 4.530524 5.917843 2.514896 0.000000 16 O 4.531390 5.529282 5.799434 4.508265 2.624229 17 S 3.566615 5.142722 5.983288 3.319730 1.412729 18 H 1.081095 2.433122 4.761879 1.800454 3.297789 19 H 2.704804 4.927170 6.006567 2.090811 2.985449 16 17 18 19 16 O 0.000000 17 S 1.409724 0.000000 18 H 5.300217 4.339660 0.000000 19 H 3.836997 2.839593 3.728775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177134 0.7321013 0.6341476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5444704850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116819962190E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061353 -0.000072771 -0.000154960 2 6 0.000047158 0.000056989 -0.000089300 3 6 -0.000246265 0.000188781 0.000121263 4 6 -0.000444127 0.000169916 0.000193831 5 6 -0.000511851 0.000043531 0.000258219 6 6 -0.000228684 -0.000065462 0.000076061 7 1 -0.000021725 0.000034001 0.000028987 8 1 0.000030830 -0.000006498 -0.000026796 9 1 0.000020912 0.000011003 -0.000019553 10 6 -0.000345642 0.000346686 0.000293096 11 6 -0.000586459 0.000276008 0.000238962 12 1 -0.000062676 -0.000004708 0.000040917 13 1 -0.000020024 -0.000014076 0.000008300 14 1 -0.000046718 0.000030660 0.000012919 15 8 0.001299687 -0.000312194 -0.000133720 16 8 0.000178536 -0.000161666 -0.000322269 17 16 0.000982329 -0.000573697 -0.000590545 18 1 -0.000066887 0.000017136 0.000037337 19 1 -0.000039748 0.000036361 0.000027252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299687 RMS 0.000303508 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142336 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.04791 # 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 -2.537364 -1.193620 -0.259413 2 6 0 -1.475522 -1.386664 0.547080 3 6 0 -0.603729 -0.278234 0.969998 4 6 0 -0.927865 1.075494 0.449670 5 6 0 -2.106741 1.198661 -0.422790 6 6 0 -2.863055 0.136116 -0.759590 7 1 0 0.688333 -1.497675 2.158387 8 1 0 -3.182851 -2.015546 -0.567362 9 1 0 -1.217901 -2.377519 0.921518 10 6 0 0.446940 -0.515509 1.779137 11 6 0 -0.177453 2.157284 0.722956 12 1 0 -2.333956 2.199672 -0.791001 13 1 0 -3.730767 0.227980 -1.410344 14 1 0 0.716596 2.135127 1.331875 15 8 0 2.083615 1.077299 -0.527092 16 8 0 1.824950 -1.447854 -1.195426 17 16 0 2.153477 -0.327940 -0.405250 18 1 0 -0.389761 3.141543 0.329476 19 1 0 1.084927 0.259801 2.178583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870918 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875363 2.467732 1.347013 7 H 4.042689 2.700167 2.137458 3.486117 4.663169 8 H 1.089517 2.133647 3.468948 3.959021 3.392644 9 H 2.130070 1.090122 2.187819 3.497150 3.922532 10 C 3.677172 2.443918 1.347186 2.487743 3.782612 11 C 4.214593 3.778291 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497831 2.186352 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.919453 4.221882 2.774621 2.146009 3.453556 15 O 5.155791 4.460092 3.361631 3.165925 4.193411 16 O 4.468841 3.732718 3.457679 4.080639 4.802000 17 S 4.772281 3.898392 3.081552 3.492161 4.525515 18 H 4.873667 4.661639 3.485818 2.138354 2.699762 19 H 4.601875 3.453773 2.145161 2.775936 4.223191 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183775 4.762769 0.000000 9 H 3.442530 2.436739 2.491750 0.000000 10 C 4.222063 1.080162 4.575102 2.640888 0.000000 11 C 3.673625 4.021041 5.301872 4.656865 2.940953 12 H 2.130538 5.612798 4.305659 5.012881 4.659528 13 H 1.088506 5.936512 2.458503 4.305891 5.308371 14 H 4.602626 3.725745 6.003405 4.926930 2.701598 15 O 5.040776 3.973550 6.107617 4.993421 3.245679 16 O 4.967525 3.541530 5.078859 3.821606 3.408254 17 S 5.050396 3.176028 5.599169 4.162605 2.778308 18 H 4.041761 5.101916 5.933062 5.612162 4.021892 19 H 4.922877 1.801782 5.561596 3.720038 1.080597 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571567 2.494441 0.000000 14 H 1.081940 3.717073 5.562015 0.000000 15 O 2.800253 4.565557 5.942098 2.538405 0.000000 16 O 4.548277 5.546576 5.806944 4.522549 2.624876 17 S 3.589209 5.164754 5.995298 3.339002 1.412241 18 H 1.081049 2.433615 4.762157 1.800473 3.333527 19 H 2.704236 4.926488 6.006023 2.090318 2.997725 16 17 18 19 16 O 0.000000 17 S 1.409438 0.000000 18 H 5.319101 4.364080 0.000000 19 H 3.853265 2.857172 3.728047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137573 0.7277850 0.6306529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1855609804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118282894053E-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050143 -0.000062143 -0.000135592 2 6 0.000053457 0.000053688 -0.000094735 3 6 -0.000218458 0.000173387 0.000095165 4 6 -0.000407524 0.000155748 0.000166702 5 6 -0.000480744 0.000038789 0.000241626 6 6 -0.000226723 -0.000059584 0.000088728 7 1 -0.000017875 0.000031274 0.000023281 8 1 0.000027779 -0.000004754 -0.000023345 9 1 0.000020781 0.000011622 -0.000020476 10 6 -0.000303089 0.000318763 0.000242571 11 6 -0.000531998 0.000251220 0.000195173 12 1 -0.000058482 -0.000005906 0.000038739 13 1 -0.000020685 -0.000013056 0.000010771 14 1 -0.000042748 0.000028443 0.000009765 15 8 0.001189869 -0.000300297 -0.000095561 16 8 0.000164056 -0.000133161 -0.000300903 17 16 0.000899263 -0.000532264 -0.000497244 18 1 -0.000060467 0.000015008 0.000031384 19 1 -0.000036557 0.000033224 0.000023952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189869 RMS 0.000276087 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785597 at pt 143 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.31359 # 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 -2.536240 -1.195232 -0.262272 2 6 0 -1.474361 -1.385605 0.544730 3 6 0 -0.608305 -0.274268 0.972071 4 6 0 -0.936790 1.079193 0.453305 5 6 0 -2.117453 1.199801 -0.417273 6 6 0 -2.868594 0.134750 -0.757589 7 1 0 0.684007 -1.489701 2.164205 8 1 0 -3.177050 -2.019367 -0.574015 9 1 0 -1.212144 -2.376404 0.916141 10 6 0 0.440278 -0.508362 1.784457 11 6 0 -0.189445 2.162796 0.727153 12 1 0 -2.350027 2.201052 -0.781437 13 1 0 -3.737151 0.224672 -1.407513 14 1 0 0.706394 2.141886 1.333460 15 8 0 2.103549 1.072854 -0.528487 16 8 0 1.827697 -1.450076 -1.200545 17 16 0 2.161038 -0.332726 -0.409212 18 1 0 -0.406115 3.147334 0.336878 19 1 0 1.076047 0.268816 2.183740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871114 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 4.042832 2.700386 2.137412 3.486169 4.663221 8 H 1.089505 2.133634 3.469034 3.959195 3.392692 9 H 2.130036 1.090131 2.187858 3.497311 3.922604 10 C 3.677030 2.443833 1.346959 2.487692 3.782516 11 C 4.214589 3.778285 2.484897 1.344512 2.440140 12 H 3.440778 3.922960 3.497941 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469131 2.134215 14 H 4.919084 4.221491 2.774318 2.145704 3.453506 15 O 5.171337 4.471829 3.379433 3.194936 4.224375 16 O 4.470933 3.735469 3.469422 4.095706 4.816593 17 S 4.778068 3.903163 3.095258 3.511978 4.544688 18 H 4.873837 4.661747 3.485930 2.138312 2.700056 19 H 4.601633 3.453700 2.144791 2.775361 4.222612 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762999 0.000000 9 H 3.442542 2.437067 2.491766 0.000000 10 C 4.221875 1.080111 4.574996 2.640843 0.000000 11 C 3.673591 4.021041 5.301821 4.656819 2.941008 12 H 2.130513 5.612827 4.305685 5.012948 4.659456 13 H 1.088521 5.936571 2.458484 4.305882 5.308194 14 H 4.602350 3.725462 6.002968 4.926448 2.701487 15 O 5.065050 3.978992 6.119528 4.997814 3.258285 16 O 4.976247 3.554031 5.075837 3.818255 3.423740 17 S 5.063309 3.184758 5.600634 4.160713 2.793572 18 H 4.041945 5.101919 5.933178 5.612210 4.021937 19 H 4.922356 1.801793 5.561459 3.720190 1.080571 11 12 13 14 15 11 C 0.000000 12 H 2.635417 0.000000 13 H 4.571579 2.494426 0.000000 14 H 1.081930 3.717257 5.561810 0.000000 15 O 2.832389 4.601212 5.967066 2.561585 0.000000 16 O 4.564836 5.564149 5.815079 4.536595 2.625439 17 S 3.611610 5.187320 6.007989 3.358065 1.411803 18 H 1.081006 2.434106 4.762420 1.800493 3.369086 19 H 2.703753 4.925830 6.005491 2.089980 3.009720 16 17 18 19 16 O 0.000000 17 S 1.409183 0.000000 18 H 5.337580 4.388365 0.000000 19 H 3.869490 2.874449 3.727408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102283 0.7234973 0.6271214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8340590382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119615598638E-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039961 -0.000052465 -0.000118465 2 6 0.000057599 0.000050583 -0.000098499 3 6 -0.000193618 0.000158842 0.000072642 4 6 -0.000373498 0.000142424 0.000142527 5 6 -0.000450916 0.000034545 0.000226469 6 6 -0.000223366 -0.000054587 0.000098765 7 1 -0.000014662 0.000028808 0.000018481 8 1 0.000024927 -0.000003191 -0.000020326 9 1 0.000020339 0.000012333 -0.000021161 10 6 -0.000265919 0.000292556 0.000199351 11 6 -0.000481488 0.000228165 0.000156501 12 1 -0.000054431 -0.000007021 0.000036772 13 1 -0.000020958 -0.000012189 0.000012842 14 1 -0.000038943 0.000026235 0.000006636 15 8 0.001088097 -0.000287959 -0.000061959 16 8 0.000151419 -0.000108498 -0.000279450 17 16 0.000823680 -0.000491790 -0.000418304 18 1 -0.000054589 0.000013035 0.000026300 19 1 -0.000033634 0.000030177 0.000020878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088097 RMS 0.000251342 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008568557 at pt 143 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.57928 # 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 -2.535251 -1.196786 -0.264992 2 6 0 -1.473004 -1.384516 0.542076 3 6 0 -0.612754 -0.270269 0.973795 4 6 0 -0.945756 1.082889 0.456709 5 6 0 -2.128474 1.200932 -0.411592 6 6 0 -2.874561 0.133411 -0.755170 7 1 0 0.680121 -1.481727 2.169291 8 1 0 -3.171414 -2.023110 -0.580400 9 1 0 -1.205920 -2.375261 0.910171 10 6 0 0.433880 -0.501177 1.789261 11 6 0 -0.201328 2.168290 0.730805 12 1 0 -2.366556 2.202385 -0.771586 13 1 0 -3.744234 0.221400 -1.403888 14 1 0 0.696319 2.148733 1.334463 15 8 0 2.123538 1.068261 -0.529413 16 8 0 1.830478 -1.452093 -1.205766 17 16 0 2.168641 -0.337604 -0.412854 18 1 0 -0.422348 3.153024 0.343587 19 1 0 1.067174 0.277907 2.188708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871283 2.524552 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471973 0.000000 6 C 1.457680 2.439531 2.875421 2.467883 1.346956 7 H 4.042962 2.700597 2.137374 3.486211 4.663242 8 H 1.089493 2.133624 3.469108 3.959340 3.392737 9 H 2.130007 1.090139 2.187895 3.497444 3.922667 10 C 3.676897 2.443760 1.346755 2.487641 3.782406 11 C 4.214564 3.778254 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498027 2.186470 1.090498 13 H 2.184028 3.394736 3.962484 3.469217 2.134201 14 H 4.918720 4.221100 2.774045 2.145434 3.453476 15 O 5.186972 4.483226 3.396850 3.223851 4.255713 16 O 4.473234 3.737982 3.480887 4.110649 4.831413 17 S 4.784000 3.907620 3.108615 3.531772 4.564241 18 H 4.873970 4.661818 3.486023 2.138273 2.700338 19 H 4.601395 3.453629 2.144451 2.774834 4.222050 6 7 8 9 10 6 C 0.000000 7 H 4.878208 0.000000 8 H 2.183861 4.763215 0.000000 9 H 3.442551 2.437403 2.491782 0.000000 10 C 4.221684 1.080063 4.574901 2.640821 0.000000 11 C 3.673558 4.021047 5.301745 4.656740 2.941067 12 H 2.130491 5.612814 4.305712 5.013005 4.659359 13 H 1.088535 5.936596 2.458471 4.305874 5.308009 14 H 4.602095 3.725244 6.002527 4.925958 2.701433 15 O 5.089784 3.983579 6.131532 5.001553 3.270219 16 O 4.985404 3.565839 5.073072 3.814333 3.438737 17 S 5.076704 3.192520 5.602248 4.158137 2.808107 18 H 4.042113 5.101917 5.933252 5.612213 4.021976 19 H 4.921847 1.801805 5.561319 3.720338 1.080551 11 12 13 14 15 11 C 0.000000 12 H 2.635631 0.000000 13 H 4.571595 2.494415 0.000000 14 H 1.081922 3.717462 5.561627 0.000000 15 O 2.864126 4.637437 5.992715 2.584261 0.000000 16 O 4.581017 5.582008 5.823851 4.550278 2.625933 17 S 3.633761 5.210397 6.021356 3.376792 1.411410 18 H 1.080967 2.434598 4.762669 1.800514 3.404394 19 H 2.703354 4.925186 6.004964 2.089799 3.021382 16 17 18 19 16 O 0.000000 17 S 1.408953 0.000000 18 H 5.355635 4.412472 0.000000 19 H 3.885613 2.891403 3.726855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071298 0.7192399 0.6235578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4902586025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120830367024E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030827 -0.000043658 -0.000103426 2 6 0.000059792 0.000047651 -0.000100797 3 6 -0.000171587 0.000145132 0.000053403 4 6 -0.000341939 0.000129883 0.000121018 5 6 -0.000422457 0.000030754 0.000212784 6 6 -0.000218784 -0.000050312 0.000106540 7 1 -0.000011996 0.000026565 0.000014454 8 1 0.000022292 -0.000001781 -0.000017703 9 1 0.000019624 0.000013107 -0.000021638 10 6 -0.000233492 0.000267934 0.000162494 11 6 -0.000434338 0.000206613 0.000122001 12 1 -0.000050526 -0.000008090 0.000035037 13 1 -0.000020888 -0.000011455 0.000014578 14 1 -0.000035314 0.000024047 0.000003537 15 8 0.000993472 -0.000275235 -0.000032454 16 8 0.000140431 -0.000086991 -0.000258317 17 16 0.000754988 -0.000452612 -0.000351459 18 1 -0.000049151 0.000011205 0.000021904 19 1 -0.000030955 0.000027243 0.000018045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993472 RMS 0.000228931 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009517267 at pt 143 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.84497 # 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 -2.534409 -1.198282 -0.267577 2 6 0 -1.471470 -1.383396 0.539123 3 6 0 -0.617077 -0.266248 0.975173 4 6 0 -0.954746 1.086573 0.459875 5 6 0 -2.139802 1.202052 -0.405730 6 6 0 -2.880955 0.132102 -0.752328 7 1 0 0.676641 -1.473768 2.173681 8 1 0 -3.165963 -2.026764 -0.586526 9 1 0 -1.199264 -2.374086 0.903618 10 6 0 0.427734 -0.493975 1.793565 11 6 0 -0.213056 2.173743 0.733875 12 1 0 -2.383537 2.203675 -0.761412 13 1 0 -3.752015 0.218167 -1.399464 14 1 0 0.686466 2.155617 1.334771 15 8 0 2.143542 1.063535 -0.529847 16 8 0 1.833304 -1.453906 -1.211069 17 16 0 2.176289 -0.342555 -0.416193 18 1 0 -0.438418 3.158601 0.349587 19 1 0 1.058323 0.287047 2.193464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472463 0.000000 4 C 2.871426 2.524684 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875428 2.467941 1.346934 7 H 4.043077 2.700801 2.137342 3.486245 4.663231 8 H 1.089482 2.133616 3.469170 3.959458 3.392779 9 H 2.129983 1.090147 2.187931 3.497551 3.922724 10 C 3.676771 2.443700 1.346571 2.487591 3.782280 11 C 4.214515 3.778197 2.484958 1.344291 2.440335 12 H 3.440922 3.923051 3.498089 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.918353 4.220705 2.773800 2.145197 3.453465 15 O 5.202675 4.494272 3.413858 3.252609 4.287380 16 O 4.475761 3.740277 3.492070 4.125447 4.846468 17 S 4.790098 3.911793 3.121637 3.551518 4.584165 18 H 4.874064 4.661851 3.486096 2.138237 2.700610 19 H 4.601158 3.453560 2.144140 2.774350 4.221498 6 7 8 9 10 6 C 0.000000 7 H 4.878200 0.000000 8 H 2.183901 4.763418 0.000000 9 H 3.442560 2.437755 2.491800 0.000000 10 C 4.221488 1.080018 4.574815 2.640823 0.000000 11 C 3.673525 4.021062 5.301639 4.656626 2.941134 12 H 2.130474 5.612757 4.305739 5.013055 4.659234 13 H 1.088548 5.936582 2.458463 4.305868 5.307813 14 H 4.601857 3.725091 6.002075 4.925452 2.701439 15 O 5.114943 3.987326 6.143615 5.004639 3.281475 16 O 4.995008 3.576981 5.070591 3.809869 3.453247 17 S 5.090581 3.199381 5.604037 4.154922 2.821951 18 H 4.042264 5.101914 5.933281 5.612171 4.022014 19 H 4.921343 1.801817 5.561175 3.720488 1.080536 11 12 13 14 15 11 C 0.000000 12 H 2.635862 0.000000 13 H 4.571613 2.494410 0.000000 14 H 1.081917 3.717688 5.561462 0.000000 15 O 2.895360 4.674183 6.019010 2.606245 0.000000 16 O 4.596764 5.600164 5.833276 4.563463 2.626370 17 S 3.655597 5.233973 6.035398 3.395042 1.411056 18 H 1.080930 2.435096 4.762904 1.800535 3.439364 19 H 2.703040 4.924546 6.004434 2.089781 3.032665 16 17 18 19 16 O 0.000000 17 S 1.408747 0.000000 18 H 5.373229 4.436351 0.000000 19 H 3.901584 2.908016 3.726384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044661 0.7150134 0.6199670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1544263679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121937974553E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022671 -0.000035623 -0.000090243 2 6 0.000060311 0.000044855 -0.000101907 3 6 -0.000152107 0.000132191 0.000037073 4 6 -0.000312677 0.000118089 0.000101853 5 6 -0.000395371 0.000027381 0.000200510 6 6 -0.000213225 -0.000046646 0.000112458 7 1 -0.000009799 0.000024511 0.000011089 8 1 0.000019873 -0.000000501 -0.000015433 9 1 0.000018676 0.000013932 -0.000021939 10 6 -0.000205270 0.000244796 0.000131182 11 6 -0.000390132 0.000186380 0.000090922 12 1 -0.000046770 -0.000009135 0.000033542 13 1 -0.000020518 -0.000010835 0.000016047 14 1 -0.000031884 0.000021897 0.000000474 15 8 0.000905299 -0.000262174 -0.000006595 16 8 0.000130916 -0.000068096 -0.000237834 17 16 0.000692586 -0.000414966 -0.000294716 18 1 -0.000044077 0.000009507 0.000018053 19 1 -0.000028504 0.000024434 0.000015463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905299 RMS 0.000208573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010657279 at pt 143 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.11065 # 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 -2.533727 -1.199715 -0.270032 2 6 0 -1.469780 -1.382246 0.535874 3 6 0 -0.621277 -0.262218 0.976208 4 6 0 -0.963740 1.090235 0.462794 5 6 0 -2.151435 1.203161 -0.399665 6 6 0 -2.887779 0.130825 -0.749055 7 1 0 0.673530 -1.465840 2.177410 8 1 0 -3.160715 -2.030323 -0.592410 9 1 0 -1.192211 -2.372877 0.896488 10 6 0 0.421820 -0.486774 1.797384 11 6 0 -0.224576 2.179131 0.736311 12 1 0 -2.400970 2.204922 -0.750874 13 1 0 -3.760495 0.214979 -1.394229 14 1 0 0.676935 2.162485 1.334255 15 8 0 2.163519 1.058690 -0.529762 16 8 0 1.836190 -1.455511 -1.216438 17 16 0 2.183989 -0.347561 -0.419242 18 1 0 -0.454272 3.164047 0.354844 19 1 0 1.049505 0.296206 2.197993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 4.043178 2.701001 2.137315 3.486270 4.663187 8 H 1.089472 2.133609 3.469222 3.959550 3.392818 9 H 2.129962 1.090154 2.187967 3.497632 3.922775 10 C 3.676649 2.443651 1.346405 2.487542 3.782135 11 C 4.214440 3.778110 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498129 2.186584 1.090478 13 H 2.184065 3.394672 3.962496 3.469358 2.134182 14 H 4.917975 4.220298 2.773578 2.144989 3.453471 15 O 5.218427 4.504955 3.430428 3.281145 4.319332 16 O 4.478537 3.742380 3.502969 4.140079 4.861771 17 S 4.796382 3.915719 3.134339 3.571197 4.604457 18 H 4.874118 4.661846 3.486155 2.138202 2.700874 19 H 4.600921 3.453496 2.143853 2.773906 4.220949 6 7 8 9 10 6 C 0.000000 7 H 4.878161 0.000000 8 H 2.183939 4.763609 0.000000 9 H 3.442569 2.438127 2.491820 0.000000 10 C 4.221282 1.079976 4.574736 2.640850 0.000000 11 C 3.673488 4.021091 5.301500 4.656473 2.941216 12 H 2.130461 5.612655 4.305766 5.013097 4.659076 13 H 1.088561 5.936525 2.458460 4.305863 5.307599 14 H 4.601631 3.725005 6.001602 4.924922 2.701508 15 O 5.140490 3.990251 6.155761 5.007072 3.292049 16 O 5.005077 3.587491 5.068420 3.804896 3.467278 17 S 5.104945 3.205407 5.606027 4.151118 2.835146 18 H 4.042398 5.101915 5.933262 5.612081 4.022058 19 H 4.920837 1.801829 5.561028 3.720646 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.636110 0.000000 13 H 4.571631 2.494411 0.000000 14 H 1.081914 3.717938 5.561312 0.000000 15 O 2.925974 4.711401 6.045916 2.627328 0.000000 16 O 4.612007 5.618634 5.843375 4.576003 2.626762 17 S 3.677045 5.258042 6.050119 3.412667 1.410737 18 H 1.080896 2.435604 4.763126 1.800556 3.473886 19 H 2.702814 4.923900 6.003895 2.089940 3.043527 16 17 18 19 16 O 0.000000 17 S 1.408559 0.000000 18 H 5.390312 4.459935 0.000000 19 H 3.917362 2.924279 3.725997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022434 0.7108179 0.6163536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8268287551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122947985013E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015377 -0.000028261 -0.000078671 2 6 0.000059435 0.000042156 -0.000102107 3 6 -0.000134910 0.000119965 0.000023253 4 6 -0.000285534 0.000107025 0.000084690 5 6 -0.000369611 0.000024397 0.000189570 6 6 -0.000206970 -0.000043501 0.000116927 7 1 -0.000008009 0.000022619 0.000008292 8 1 0.000017650 0.000000672 -0.000013467 9 1 0.000017543 0.000014794 -0.000022111 10 6 -0.000180774 0.000223048 0.000104690 11 6 -0.000348572 0.000167320 0.000062689 12 1 -0.000043145 -0.000010183 0.000032270 13 1 -0.000019890 -0.000010319 0.000017317 14 1 -0.000028685 0.000019793 -0.000002560 15 8 0.000823083 -0.000248836 0.000016032 16 8 0.000122722 -0.000051361 -0.000218221 17 16 0.000635882 -0.000379029 -0.000246380 18 1 -0.000039321 0.000007939 0.000014646 19 1 -0.000026270 0.000021763 0.000013139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823083 RMS 0.000190043 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012020581 at pt 191 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37633 # 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 -2.533219 -1.201084 -0.272359 2 6 0 -1.467956 -1.381071 0.532330 3 6 0 -0.625358 -0.258193 0.976902 4 6 0 -0.972720 1.093861 0.465455 5 6 0 -2.163374 1.204259 -0.393374 6 6 0 -2.895036 0.129584 -0.745338 7 1 0 0.670747 -1.457961 2.180516 8 1 0 -3.155692 -2.033775 -0.598064 9 1 0 -1.184797 -2.371632 0.888782 10 6 0 0.416119 -0.479598 1.800737 11 6 0 -0.235827 2.184424 0.738050 12 1 0 -2.418855 2.206132 -0.739925 13 1 0 -3.769682 0.211844 -1.388159 14 1 0 0.667838 2.169280 1.332774 15 8 0 2.183423 1.053745 -0.529130 16 8 0 1.839153 -1.456901 -1.221863 17 16 0 2.191748 -0.352605 -0.422010 18 1 0 -0.469845 3.169340 0.359310 19 1 0 1.040723 0.305351 2.202285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472572 0.000000 4 C 2.871637 2.524879 1.486704 0.000000 5 C 2.436617 2.832748 2.526245 1.472220 0.000000 6 C 1.457841 2.439482 2.875399 2.468025 1.346898 7 H 4.043264 2.701200 2.137292 3.486289 4.663107 8 H 1.089463 2.133604 3.469264 3.959614 3.392853 9 H 2.129947 1.090160 2.188004 3.497688 3.922822 10 C 3.676529 2.443613 1.346254 2.487494 3.781968 11 C 4.214332 3.777990 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498146 2.186640 1.090467 13 H 2.184083 3.394643 3.962477 3.469414 2.134177 14 H 4.917578 4.219872 2.773379 2.144807 3.453493 15 O 5.234204 4.515262 3.446529 3.309388 4.351519 16 O 4.481589 3.744318 3.513586 4.154523 4.877334 17 S 4.802877 3.919431 3.146737 3.590782 4.625119 18 H 4.874128 4.661802 3.486199 2.138168 2.701132 19 H 4.600682 3.453438 2.143589 2.773496 4.220393 6 7 8 9 10 6 C 0.000000 7 H 4.878087 0.000000 8 H 2.183977 4.763790 0.000000 9 H 3.442579 2.438527 2.491843 0.000000 10 C 4.221060 1.079936 4.574663 2.640906 0.000000 11 C 3.673445 4.021138 5.301321 4.656276 2.941318 12 H 2.130453 5.612504 4.305794 5.013134 4.658883 13 H 1.088573 5.936422 2.458463 4.305861 5.307361 14 H 4.601411 3.724991 6.001098 4.924355 2.701649 15 O 5.166388 3.992372 6.167955 5.008850 3.301936 16 O 5.015631 3.597409 5.066595 3.799451 3.480841 17 S 5.119806 3.210669 5.608247 4.146769 2.847733 18 H 4.042513 5.101926 5.933189 5.611939 4.022113 19 H 4.920323 1.801839 5.560877 3.720815 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.636378 0.000000 13 H 4.571648 2.494419 0.000000 14 H 1.081913 3.718213 5.561170 0.000000 15 O 2.955833 4.749041 6.073399 2.647283 0.000000 16 O 4.626667 5.637438 5.854177 4.587738 2.627117 17 S 3.698023 5.282600 6.065533 3.429500 1.410448 18 H 1.080864 2.436129 4.763334 1.800576 3.507833 19 H 2.702680 4.923236 6.003335 2.090294 3.053930 16 17 18 19 16 O 0.000000 17 S 1.408389 0.000000 18 H 5.406818 4.483149 0.000000 19 H 3.932914 2.940185 3.725696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004711 0.7066532 0.6127226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5077652247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123869035174E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008815 -0.000021483 -0.000068457 2 6 0.000057429 0.000039514 -0.000101669 3 6 -0.000119730 0.000108407 0.000011586 4 6 -0.000260328 0.000096712 0.000069219 5 6 -0.000345113 0.000021789 0.000179867 6 6 -0.000200292 -0.000040829 0.000120306 7 1 -0.000006571 0.000020866 0.000005987 8 1 0.000015603 0.000001743 -0.000011767 9 1 0.000016262 0.000015690 -0.000022201 10 6 -0.000159591 0.000202623 0.000082366 11 6 -0.000309464 0.000149288 0.000036840 12 1 -0.000039638 -0.000011249 0.000031213 13 1 -0.000019045 -0.000009897 0.000018457 14 1 -0.000025772 0.000017743 -0.000005563 15 8 0.000746474 -0.000235271 0.000035818 16 8 0.000115722 -0.000036418 -0.000199616 17 16 0.000584331 -0.000344957 -0.000205049 18 1 -0.000034848 0.000006496 0.000011602 19 1 -0.000024242 0.000019233 0.000011061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746474 RMS 0.000173166 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013642347 at pt 191 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.64201 # 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 -2.532904 -1.202385 -0.274559 2 6 0 -1.466018 -1.379872 0.528489 3 6 0 -0.629324 -0.254190 0.977254 4 6 0 -0.981662 1.097436 0.467843 5 6 0 -2.175617 1.205345 -0.386832 6 6 0 -2.902738 0.128385 -0.741158 7 1 0 0.668248 -1.450153 2.183037 8 1 0 -3.150919 -2.037109 -0.603498 9 1 0 -1.177053 -2.370355 0.880490 10 6 0 0.410611 -0.472471 1.803641 11 6 0 -0.246740 2.189590 0.739018 12 1 0 -2.437190 2.207308 -0.728512 13 1 0 -3.779591 0.208774 -1.381220 14 1 0 0.659290 2.175944 1.330176 15 8 0 2.203201 1.048718 -0.527919 16 8 0 1.842211 -1.458064 -1.227332 17 16 0 2.199571 -0.357666 -0.424503 18 1 0 -0.485059 3.174453 0.362918 19 1 0 1.031979 0.314448 2.206337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871705 2.524943 1.486787 0.000000 5 C 2.436683 2.832789 2.526261 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 4.043333 2.701399 2.137272 3.486302 4.662989 8 H 1.089454 2.133600 3.469297 3.959650 3.392885 9 H 2.129935 1.090165 2.188041 3.497718 3.922864 10 C 3.676407 2.443588 1.346116 2.487447 3.781774 11 C 4.214187 3.777833 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498141 2.186696 1.090456 13 H 2.184101 3.394615 3.962438 3.469461 2.134173 14 H 4.917151 4.219415 2.773199 2.144649 3.453530 15 O 5.249986 4.525176 3.462126 3.337255 4.383889 16 O 4.484950 3.746117 3.523918 4.168748 4.893171 17 S 4.809610 3.922963 3.158841 3.610242 4.646147 18 H 4.874090 4.661713 3.486232 2.138135 2.701387 19 H 4.600437 3.453387 2.143344 2.773119 4.219822 6 7 8 9 10 6 C 0.000000 7 H 4.877974 0.000000 8 H 2.184012 4.763962 0.000000 9 H 3.442590 2.438963 2.491871 0.000000 10 C 4.220818 1.079898 4.574594 2.640994 0.000000 11 C 3.673392 4.021208 5.301093 4.656027 2.941445 12 H 2.130449 5.612297 4.305823 5.013166 4.658646 13 H 1.088584 5.936265 2.458470 4.305861 5.307092 14 H 4.601191 3.725054 6.000550 4.923739 2.701872 15 O 5.192600 3.993710 6.180182 5.009970 3.311129 16 O 5.026701 3.606781 5.065156 3.793566 3.493948 17 S 5.135179 3.215235 5.610731 4.141921 2.859753 18 H 4.042608 5.101953 5.933056 5.611740 4.022184 19 H 4.919791 1.801848 5.560722 3.721003 1.080511 11 12 13 14 15 11 C 0.000000 12 H 2.636670 0.000000 13 H 4.571660 2.494435 0.000000 14 H 1.081917 3.718517 5.561033 0.000000 15 O 2.984783 4.787045 6.101429 2.665861 0.000000 16 O 4.640650 5.656593 5.865721 4.598496 2.627442 17 S 3.718431 5.307642 6.081656 3.445365 1.410186 18 H 1.080834 2.436679 4.763529 1.800595 3.541057 19 H 2.702648 4.922540 6.002745 2.090867 3.063833 16 17 18 19 16 O 0.000000 17 S 1.408232 0.000000 18 H 5.422665 4.505900 0.000000 19 H 3.948210 2.955728 3.725484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991619 0.7025199 0.6090791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1976043405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124709081833E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002871 -0.000015209 -0.000059381 2 6 0.000054505 0.000036894 -0.000100837 3 6 -0.000106313 0.000097469 0.000001725 4 6 -0.000236920 0.000087216 0.000055177 5 6 -0.000321809 0.000019562 0.000171346 6 6 -0.000193427 -0.000038604 0.000122894 7 1 -0.000005433 0.000019230 0.000004102 8 1 0.000013701 0.000002725 -0.000010289 9 1 0.000014863 0.000016623 -0.000022246 10 6 -0.000141348 0.000183467 0.000063633 11 6 -0.000272695 0.000132145 0.000013018 12 1 -0.000036230 -0.000012344 0.000030361 13 1 -0.000018007 -0.000009569 0.000019530 14 1 -0.000023203 0.000015747 -0.000008557 15 8 0.000675238 -0.000221537 0.000053108 16 8 0.000109812 -0.000022975 -0.000182109 17 16 0.000537445 -0.000312866 -0.000169553 18 1 -0.000030637 0.000005175 0.000008859 19 1 -0.000022411 0.000016852 0.000009217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675238 RMS 0.000157814 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 10 Maximum DWI gradient std dev = 0.015571748 at pt 191 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.90769 # 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 -2.532804 -1.203612 -0.276631 2 6 0 -1.463987 -1.378658 0.524345 3 6 0 -0.633178 -0.250228 0.977261 4 6 0 -0.990537 1.100944 0.469934 5 6 0 -2.188162 1.206420 -0.380010 6 6 0 -2.910896 0.127234 -0.736487 7 1 0 0.665985 -1.442441 2.185010 8 1 0 -3.146430 -2.040313 -0.608720 9 1 0 -1.169014 -2.369050 0.871598 10 6 0 0.405272 -0.465421 1.806115 11 6 0 -0.257235 2.194592 0.739130 12 1 0 -2.455970 2.208452 -0.716582 13 1 0 -3.790245 0.205785 -1.373362 14 1 0 0.651417 2.182410 1.326292 15 8 0 2.222798 1.043636 -0.526095 16 8 0 1.845383 -1.458985 -1.232837 17 16 0 2.207463 -0.362723 -0.426724 18 1 0 -0.499823 3.179355 0.365586 19 1 0 1.023270 0.323458 2.210149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472662 0.000000 4 C 2.871746 2.524984 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457935 2.439458 2.875310 2.468064 1.346871 7 H 4.043386 2.701603 2.137254 3.486310 4.662827 8 H 1.089445 2.133598 3.469320 3.959655 3.392914 9 H 2.129929 1.090170 2.188080 3.497721 3.922904 10 C 3.676282 2.443577 1.345989 2.487401 3.781547 11 C 4.213997 3.777632 2.484992 1.343973 2.440786 12 H 3.441169 3.923174 3.498112 2.186753 1.090445 13 H 2.184119 3.394588 3.962379 3.469498 2.134172 14 H 4.916683 4.218917 2.773037 2.144512 3.453583 15 O 5.265748 4.534679 3.477177 3.364651 4.416379 16 O 4.488660 3.747809 3.533963 4.182716 4.909296 17 S 4.816612 3.926348 3.170658 3.629535 4.667538 18 H 4.873998 4.661578 3.486255 2.138102 2.701643 19 H 4.600183 3.453344 2.143117 2.772770 4.219223 6 7 8 9 10 6 C 0.000000 7 H 4.877818 0.000000 8 H 2.184047 4.764126 0.000000 9 H 3.442604 2.439443 2.491904 0.000000 10 C 4.220549 1.079862 4.574528 2.641118 0.000000 11 C 3.673326 4.021308 5.300808 4.655719 2.941606 12 H 2.130451 5.612029 4.305854 5.013193 4.658359 13 H 1.088594 5.936047 2.458481 4.305865 5.306784 14 H 4.600965 3.725205 5.999942 4.923059 2.702189 15 O 5.219086 3.994287 6.192429 5.010425 3.319617 16 O 5.038318 3.615651 5.064155 3.787276 3.506611 17 S 5.151078 3.219177 5.613520 4.136616 2.871239 18 H 4.042682 5.102001 5.932853 5.611477 4.022277 19 H 4.919230 1.801856 5.560561 3.721214 1.080507 11 12 13 14 15 11 C 0.000000 12 H 2.636991 0.000000 13 H 4.571666 2.494459 0.000000 14 H 1.081924 3.718853 5.560894 0.000000 15 O 3.012650 4.825345 6.129970 2.682793 0.000000 16 O 4.653846 5.676113 5.878053 4.608085 2.627744 17 S 3.738157 5.333158 6.098510 3.460064 1.409948 18 H 1.080806 2.437263 4.763711 1.800614 3.573382 19 H 2.702728 4.921795 6.002111 2.091693 3.073199 16 17 18 19 16 O 0.000000 17 S 1.408087 0.000000 18 H 5.437753 4.528076 0.000000 19 H 3.963222 2.970902 3.725369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983328 0.6984189 0.6054293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8968215262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125475604129E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002553 -0.000009380 -0.000051243 2 6 0.000050837 0.000034289 -0.000099809 3 6 -0.000094461 0.000087136 -0.000006619 4 6 -0.000215164 0.000078630 0.000042350 5 6 -0.000299616 0.000017714 0.000163936 6 6 -0.000186606 -0.000036809 0.000124963 7 1 -0.000004550 0.000017690 0.000002576 8 1 0.000011928 0.000003613 -0.000009007 9 1 0.000013372 0.000017596 -0.000022285 10 6 -0.000125709 0.000165536 0.000047976 11 6 -0.000238219 0.000115739 -0.000009067 12 1 -0.000032907 -0.000013472 0.000029706 13 1 -0.000016787 -0.000009329 0.000020591 14 1 -0.000021047 0.000013797 -0.000011559 15 8 0.000609205 -0.000207695 0.000068222 16 8 0.000104882 -0.000010820 -0.000165768 17 16 0.000494832 -0.000282828 -0.000138920 18 1 -0.000026673 0.000003973 0.000006367 19 1 -0.000020765 0.000014620 0.000007590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609205 RMS 0.000143891 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017870652 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.17336 # 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 -2.532945 -1.204761 -0.278570 2 6 0 -1.461889 -1.377437 0.519891 3 6 0 -0.636920 -0.246331 0.976917 4 6 0 -0.999310 1.104363 0.471704 5 6 0 -2.201000 1.207483 -0.372883 6 6 0 -2.919524 0.126142 -0.731294 7 1 0 0.663908 -1.434860 2.186473 8 1 0 -3.142268 -2.043369 -0.613729 9 1 0 -1.160717 -2.367727 0.862087 10 6 0 0.400081 -0.458483 1.808175 11 6 0 -0.267223 2.199388 0.738286 12 1 0 -2.475179 2.209569 -0.704081 13 1 0 -3.801669 0.202896 -1.364528 14 1 0 0.644354 2.188605 1.320946 15 8 0 2.242145 1.038525 -0.523619 16 8 0 1.848693 -1.459645 -1.238366 17 16 0 2.215427 -0.367753 -0.428669 18 1 0 -0.514030 3.184010 0.367218 19 1 0 1.014594 0.332336 2.213722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871760 2.525002 1.486923 0.000000 5 C 2.436802 2.832868 2.526238 1.472420 0.000000 6 C 1.457980 2.439449 2.875239 2.468065 1.346861 7 H 4.043421 2.701815 2.137237 3.486313 4.662615 8 H 1.089436 2.133597 3.469333 3.959628 3.392938 9 H 2.129928 1.090172 2.188120 3.497694 3.922940 10 C 3.676149 2.443580 1.345871 2.487355 3.781280 11 C 4.213754 3.777380 2.484987 1.343911 2.440915 12 H 3.441227 3.923197 3.498056 2.186811 1.090433 13 H 2.184139 3.394563 3.962298 3.469526 2.134173 14 H 4.916159 4.218365 2.772892 2.144394 3.453650 15 O 5.281464 4.543749 3.491630 3.391465 4.448911 16 O 4.492763 3.749424 3.543711 4.196379 4.925713 17 S 4.823914 3.929616 3.182185 3.648606 4.689276 18 H 4.873845 4.661388 3.486269 2.138070 2.701902 19 H 4.599915 3.453311 2.142904 2.772446 4.218584 6 7 8 9 10 6 C 0.000000 7 H 4.877610 0.000000 8 H 2.184082 4.764283 0.000000 9 H 3.442622 2.439979 2.491944 0.000000 10 C 4.220244 1.079827 4.574463 2.641284 0.000000 11 C 3.673243 4.021444 5.300454 4.655341 2.941809 12 H 2.130458 5.611688 4.305886 5.013215 4.658010 13 H 1.088603 5.935758 2.458498 4.305872 5.306426 14 H 4.600725 3.725455 5.999257 4.922296 2.702617 15 O 5.245798 3.994129 6.204683 5.010210 3.327386 16 O 5.050518 3.624066 5.063654 3.780617 3.518837 17 S 5.167517 3.222561 5.616656 4.130895 2.882219 18 H 4.042733 5.102076 5.932569 5.611138 4.022401 19 H 4.918630 1.801862 5.560392 3.721456 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637346 0.000000 13 H 4.571664 2.494494 0.000000 14 H 1.081935 3.719229 5.560749 0.000000 15 O 3.039233 4.863853 6.158985 2.697785 0.000000 16 O 4.666131 5.696004 5.891226 4.616302 2.628026 17 S 3.757067 5.359126 6.116119 3.473383 1.409733 18 H 1.080779 2.437894 4.763880 1.800634 3.604608 19 H 2.702934 4.920985 6.001417 2.092811 3.081983 16 17 18 19 16 O 0.000000 17 S 1.407953 0.000000 18 H 5.451962 4.549548 0.000000 19 H 3.977918 2.985691 3.725360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980046 0.6943530 0.6017807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6060355432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126175759750E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007515 -0.000003940 -0.000043869 2 6 0.000046546 0.000031670 -0.000098776 3 6 -0.000083973 0.000077403 -0.000013694 4 6 -0.000194958 0.000071087 0.000030566 5 6 -0.000278472 0.000016279 0.000157630 6 6 -0.000179991 -0.000035437 0.000126703 7 1 -0.000003880 0.000016231 0.000001358 8 1 0.000010256 0.000004409 -0.000007888 9 1 0.000011801 0.000018610 -0.000022340 10 6 -0.000112367 0.000148798 0.000034931 11 6 -0.000206023 0.000099900 -0.000029663 12 1 -0.000029651 -0.000014634 0.000029237 13 1 -0.000015384 -0.000009183 0.000021692 14 1 -0.000019382 0.000011878 -0.000014603 15 8 0.000548238 -0.000193844 0.000081453 16 8 0.000100860 0.000000258 -0.000150598 17 16 0.000456140 -0.000254915 -0.000112388 18 1 -0.000022953 0.000002888 0.000004089 19 1 -0.000019294 0.000012543 0.000006159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548238 RMS 0.000131333 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020619518 at pt 287 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.43902 # 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 -2.533357 -1.205825 -0.280366 2 6 0 -1.459748 -1.376219 0.515119 3 6 0 -0.640549 -0.242525 0.976214 4 6 0 -1.007938 1.107670 0.473121 5 6 0 -2.214115 1.208532 -0.365425 6 6 0 -2.928635 0.125118 -0.725544 7 1 0 0.661964 -1.427449 2.187462 8 1 0 -3.138481 -2.046258 -0.618520 9 1 0 -1.152202 -2.366395 0.851936 10 6 0 0.395016 -0.451699 1.809835 11 6 0 -0.276603 2.203930 0.736380 12 1 0 -2.494789 2.210661 -0.690960 13 1 0 -3.813887 0.200131 -1.354650 14 1 0 0.638241 2.194450 1.313953 15 8 0 2.261167 1.033421 -0.520454 16 8 0 1.852161 -1.460021 -1.243910 17 16 0 2.223459 -0.372727 -0.430331 18 1 0 -0.527555 3.188372 0.367702 19 1 0 1.005949 0.341030 2.217058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871742 2.524995 1.486978 0.000000 5 C 2.436857 2.832907 2.526197 1.472479 0.000000 6 C 1.458025 2.439444 2.875148 2.468052 1.346852 7 H 4.043436 2.702039 2.137220 3.486312 4.662345 8 H 1.089427 2.133597 3.469336 3.959565 3.392958 9 H 2.129934 1.090174 2.188164 3.497634 3.922975 10 C 3.676006 2.443599 1.345761 2.487311 3.780964 11 C 4.213447 3.777069 2.484978 1.343853 2.441053 12 H 3.441287 3.923219 3.497971 2.186870 1.090419 13 H 2.184160 3.394538 3.962189 3.469542 2.134177 14 H 4.915563 4.217744 2.772764 2.144293 3.453734 15 O 5.297106 4.552360 3.505425 3.417566 4.481389 16 O 4.497311 3.750993 3.553146 4.209679 4.942420 17 S 4.831547 3.932796 3.193410 3.667388 4.711333 18 H 4.873623 4.661138 3.486275 2.138037 2.702171 19 H 4.599628 3.453288 2.142705 2.772146 4.217889 6 7 8 9 10 6 C 0.000000 7 H 4.877343 0.000000 8 H 2.184116 4.764435 0.000000 9 H 3.442643 2.440584 2.491993 0.000000 10 C 4.219896 1.079793 4.574399 2.641500 0.000000 11 C 3.673139 4.021624 5.300018 4.654879 2.942064 12 H 2.130471 5.611262 4.305920 5.013234 4.657587 13 H 1.088611 5.935387 2.458521 4.305885 5.306007 14 H 4.600466 3.725820 5.998473 4.921428 2.703176 15 O 5.272677 3.993262 6.216931 5.009321 3.334418 16 O 5.063337 3.632072 5.063723 3.773630 3.530629 17 S 5.184503 3.225454 5.620189 4.124805 2.892712 18 H 4.042758 5.102185 5.932193 5.610714 4.022562 19 H 4.917974 1.801866 5.560211 3.721737 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.637744 0.000000 13 H 4.571651 2.494541 0.000000 14 H 1.081952 3.719653 5.560593 0.000000 15 O 3.064311 4.902458 6.188420 2.710522 0.000000 16 O 4.677362 5.716261 5.905292 4.622923 2.628293 17 S 3.775008 5.385508 6.134500 3.485089 1.409537 18 H 1.080753 2.438584 4.764038 1.800654 3.634503 19 H 2.703284 4.920087 6.000647 2.094272 3.090137 16 17 18 19 16 O 0.000000 17 S 1.407828 0.000000 18 H 5.465153 4.570160 0.000000 19 H 3.992262 3.000075 3.725468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982010 0.6903269 0.5981428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3260393953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126816497557E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012056 0.000001128 -0.000037104 2 6 0.000041699 0.000029041 -0.000097869 3 6 -0.000074683 0.000068280 -0.000019713 4 6 -0.000176181 0.000064763 0.000019678 5 6 -0.000258301 0.000015267 0.000152405 6 6 -0.000173729 -0.000034454 0.000128280 7 1 -0.000003384 0.000014837 0.000000401 8 1 0.000008674 0.000005099 -0.000006916 9 1 0.000010171 0.000019657 -0.000022429 10 6 -0.000101044 0.000133224 0.000024082 11 6 -0.000176156 0.000084429 -0.000048958 12 1 -0.000026445 -0.000015818 0.000028942 13 1 -0.000013791 -0.000009125 0.000022874 14 1 -0.000018288 0.000009969 -0.000017724 15 8 0.000492200 -0.000180088 0.000093088 16 8 0.000097660 0.000010392 -0.000136611 17 16 0.000421112 -0.000229139 -0.000089322 18 1 -0.000019477 0.000001914 0.000001992 19 1 -0.000017983 0.000010624 0.000004904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492200 RMS 0.000120093 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023910434 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.70466 # 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 -2.534075 -1.206796 -0.282007 2 6 0 -1.457593 -1.375016 0.510025 3 6 0 -0.644061 -0.238843 0.975141 4 6 0 -1.016372 1.110836 0.474150 5 6 0 -2.227479 1.209567 -0.357616 6 6 0 -2.938235 0.124177 -0.719202 7 1 0 0.660101 -1.420258 2.188012 8 1 0 -3.135129 -2.048956 -0.623079 9 1 0 -1.143521 -2.365071 0.841128 10 6 0 0.390061 -0.445114 1.811107 11 6 0 -0.285268 2.208162 0.733301 12 1 0 -2.514751 2.211733 -0.677179 13 1 0 -3.826919 0.197519 -1.343662 14 1 0 0.633218 2.199856 1.305129 15 8 0 2.279772 1.028363 -0.516562 16 8 0 1.855809 -1.460088 -1.249453 17 16 0 2.231552 -0.377613 -0.431703 18 1 0 -0.540265 3.192395 0.366920 19 1 0 0.997339 0.349478 2.220157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467692 1.472772 0.000000 4 C 2.871692 2.524961 1.487025 0.000000 5 C 2.436909 2.832948 2.526133 1.472536 0.000000 6 C 1.458071 2.439442 2.875033 2.468024 1.346844 7 H 4.043429 2.702280 2.137203 3.486305 4.662008 8 H 1.089417 2.133599 3.469328 3.959461 3.392974 9 H 2.129947 1.090174 2.188210 3.497538 3.923008 10 C 3.675848 2.443636 1.345658 2.487266 3.780588 11 C 4.213065 3.776687 2.484965 1.343799 2.441204 12 H 3.441348 3.923240 3.497852 2.186932 1.090405 13 H 2.184183 3.394514 3.962050 3.469547 2.134182 14 H 4.914877 4.217036 2.772650 2.144210 3.453835 15 O 5.312633 4.560484 3.518492 3.442801 4.513691 16 O 4.502354 3.752551 3.562247 4.222545 4.959402 17 S 4.839540 3.935918 3.204311 3.685792 4.733665 18 H 4.873322 4.660817 3.486274 2.138005 2.702453 19 H 4.599315 3.453277 2.142517 2.771866 4.217122 6 7 8 9 10 6 C 0.000000 7 H 4.877006 0.000000 8 H 2.184150 4.764585 0.000000 9 H 3.442671 2.441274 2.492055 0.000000 10 C 4.219491 1.079761 4.574334 2.641773 0.000000 11 C 3.673009 4.021857 5.299484 4.654318 2.942381 12 H 2.130492 5.610737 4.305957 5.013249 4.657074 13 H 1.088618 5.934919 2.458549 4.305903 5.305512 14 H 4.600177 3.726316 5.997568 4.920432 2.703888 15 O 5.299642 3.991717 6.229157 5.007759 3.340686 16 O 5.076802 3.639708 5.064442 3.766365 3.541979 17 S 5.202032 3.227921 5.624169 4.118398 2.902729 18 H 4.042757 5.102335 5.931710 5.610189 4.022767 19 H 4.917248 1.801868 5.560015 3.722066 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638194 0.000000 13 H 4.571625 2.494602 0.000000 14 H 1.081975 3.720134 5.560419 0.000000 15 O 3.087638 4.941014 6.218204 2.720679 0.000000 16 O 4.687385 5.736860 5.920298 4.627722 2.628547 17 S 3.791813 5.412242 6.153658 3.494940 1.409360 18 H 1.080729 2.439352 4.764186 1.800675 3.662811 19 H 2.703798 4.919078 5.999780 2.096130 3.097604 16 17 18 19 16 O 0.000000 17 S 1.407711 0.000000 18 H 5.477174 4.589741 0.000000 19 H 4.006207 3.014018 3.725706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989474 0.6863478 0.5945277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0578197047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127404627569E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016227 0.000005847 -0.000030808 2 6 0.000036389 0.000026420 -0.000097189 3 6 -0.000066492 0.000059782 -0.000024868 4 6 -0.000158693 0.000059823 0.000009613 5 6 -0.000239034 0.000014686 0.000148254 6 6 -0.000167902 -0.000033824 0.000129788 7 1 -0.000003032 0.000013493 -0.000000337 8 1 0.000007168 0.000005678 -0.000006066 9 1 0.000008488 0.000020720 -0.000022562 10 6 -0.000091460 0.000118788 0.000015057 11 6 -0.000148699 0.000069110 -0.000067134 12 1 -0.000023297 -0.000016996 0.000028815 13 1 -0.000011998 -0.000009146 0.000024165 14 1 -0.000017837 0.000008047 -0.000020951 15 8 0.000440938 -0.000166476 0.000103387 16 8 0.000095200 0.000019671 -0.000123837 17 16 0.000389546 -0.000205536 -0.000069168 18 1 -0.000016251 0.000001040 0.000000044 19 1 -0.000016808 0.000008871 0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440938 RMS 0.000110139 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027838577 at pt 287 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.97030 # 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 -2.535132 -1.207664 -0.283476 2 6 0 -1.455458 -1.373845 0.504608 3 6 0 -0.647449 -0.235322 0.973691 4 6 0 -1.024554 1.113833 0.474755 5 6 0 -2.241047 1.210586 -0.349445 6 6 0 -2.948321 0.123332 -0.712236 7 1 0 0.658268 -1.413340 2.188157 8 1 0 -3.132278 -2.051437 -0.627385 9 1 0 -1.134734 -2.363769 0.829660 10 6 0 0.385202 -0.438786 1.812002 11 6 0 -0.293104 2.212025 0.728943 12 1 0 -2.534993 2.212788 -0.662711 13 1 0 -3.840766 0.195091 -1.331505 14 1 0 0.629421 2.204729 1.294301 15 8 0 2.297854 1.023398 -0.511911 16 8 0 1.859655 -1.459821 -1.254979 17 16 0 2.239688 -0.382376 -0.432771 18 1 0 -0.552013 3.196025 0.364754 19 1 0 0.988776 0.357614 2.223015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467644 1.472804 0.000000 4 C 2.871604 2.524898 1.487065 0.000000 5 C 2.436959 2.832991 2.526043 1.472591 0.000000 6 C 1.458119 2.439444 2.874890 2.467978 1.346838 7 H 4.043400 2.702542 2.137184 3.486293 4.661593 8 H 1.089408 2.133603 3.469307 3.959311 3.392984 9 H 2.129969 1.090171 2.188260 3.497401 3.923039 10 C 3.675671 2.443695 1.345560 2.487220 3.780141 11 C 4.212595 3.776223 2.484948 1.343748 2.441370 12 H 3.441412 3.923259 3.497695 2.186997 1.090389 13 H 2.184208 3.394490 3.961875 3.469540 2.134191 14 H 4.914083 4.216222 2.772551 2.144143 3.453957 15 O 5.327999 4.568089 3.530750 3.466999 4.545664 16 O 4.507944 3.754133 3.570985 4.234895 4.976628 17 S 4.847917 3.939010 3.214859 3.703717 4.756202 18 H 4.872930 4.660417 3.486266 2.137971 2.702756 19 H 4.598970 3.453281 2.142339 2.771602 4.216263 6 7 8 9 10 6 C 0.000000 7 H 4.876590 0.000000 8 H 2.184185 4.764733 0.000000 9 H 3.442704 2.442066 2.492130 0.000000 10 C 4.219020 1.079729 4.574267 2.642113 0.000000 11 C 3.672848 4.022150 5.298834 4.653641 2.942773 12 H 2.130521 5.610095 4.305998 5.013260 4.656456 13 H 1.088624 5.934339 2.458583 4.305927 5.304926 14 H 4.599853 3.726961 5.996517 4.919280 2.704779 15 O 5.326593 3.989524 6.241336 5.005534 3.346160 16 O 5.090931 3.647009 5.065893 3.758883 3.552871 17 S 5.220084 3.230022 5.628646 4.111736 2.912267 18 H 4.042727 5.102532 5.931102 5.609547 4.023027 19 H 4.916433 1.801868 5.559801 3.722453 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638705 0.000000 13 H 4.571583 2.494680 0.000000 14 H 1.082006 3.720683 5.560223 0.000000 15 O 3.108957 4.979337 6.248238 2.727932 0.000000 16 O 4.696038 5.757757 5.936277 4.630468 2.628791 17 S 3.807300 5.439239 6.173581 3.502692 1.409201 18 H 1.080705 2.440215 4.764325 1.800698 3.689253 19 H 2.704498 4.917929 5.998791 2.098447 3.104316 16 17 18 19 16 O 0.000000 17 S 1.407600 0.000000 18 H 5.487858 4.608101 0.000000 19 H 4.019694 3.027468 3.726089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002683 0.6824261 0.5909501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8025533217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127946849527E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020023 0.000010200 -0.000024873 2 6 0.000030644 0.000023811 -0.000096806 3 6 -0.000059260 0.000051938 -0.000029309 4 6 -0.000142375 0.000056464 0.000000300 5 6 -0.000220610 0.000014530 0.000145135 6 6 -0.000162594 -0.000033461 0.000131329 7 1 -0.000002790 0.000012191 -0.000000898 8 1 0.000005729 0.000006128 -0.000005318 9 1 0.000006773 0.000021762 -0.000022733 10 6 -0.000083366 0.000105466 0.000007509 11 6 -0.000123751 0.000053727 -0.000084332 12 1 -0.000020200 -0.000018132 0.000028827 13 1 -0.000010003 -0.000009229 0.000025584 14 1 -0.000018088 0.000006080 -0.000024304 15 8 0.000394258 -0.000153126 0.000112610 16 8 0.000093417 0.000028186 -0.000112261 17 16 0.000361270 -0.000184082 -0.000051503 18 1 -0.000013280 0.000000254 -0.000001779 19 1 -0.000015751 0.000007293 0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394258 RMS 0.000101446 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032496126 at pt 287 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.23592 # 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 -2.536563 -1.208421 -0.284755 2 6 0 -1.453381 -1.372720 0.498879 3 6 0 -0.650704 -0.231999 0.971857 4 6 0 -1.032420 1.116627 0.474900 5 6 0 -2.254759 1.211588 -0.340912 6 6 0 -2.958874 0.122600 -0.704626 7 1 0 0.656420 -1.406760 2.187928 8 1 0 -3.129995 -2.053675 -0.631411 9 1 0 -1.125916 -2.362510 0.817541 10 6 0 0.380434 -0.432771 1.812526 11 6 0 -0.300004 2.215459 0.723210 12 1 0 -2.555411 2.213830 -0.647551 13 1 0 -3.855410 0.192881 -1.318137 14 1 0 0.626971 2.208971 1.281329 15 8 0 2.315293 1.018575 -0.506478 16 8 0 1.863713 -1.459197 -1.260466 17 16 0 2.247845 -0.386976 -0.433526 18 1 0 -0.562654 3.199208 0.361096 19 1 0 0.980283 0.365363 2.225621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467577 1.472835 0.000000 4 C 2.871475 2.524803 1.487099 0.000000 5 C 2.437008 2.833037 2.525925 1.472643 0.000000 6 C 1.458169 2.439450 2.874715 2.467914 1.346834 7 H 4.043344 2.702833 2.137163 3.486277 4.661087 8 H 1.089397 2.133610 3.469274 3.959111 3.392988 9 H 2.130000 1.090166 2.188314 3.497218 3.923069 10 C 3.675471 2.443778 1.345466 2.487174 3.779610 11 C 4.212024 3.775663 2.484928 1.343698 2.441553 12 H 3.441479 3.923278 3.497495 2.187065 1.090371 13 H 2.184236 3.394466 3.961658 3.469519 2.134202 14 H 4.913159 4.215282 2.772465 2.144090 3.454100 15 O 5.343143 4.575144 3.542111 3.489971 4.577122 16 O 4.514125 3.755780 3.579326 4.246639 4.994044 17 S 4.856692 3.942099 3.225012 3.721047 4.778851 18 H 4.872436 4.659926 3.486253 2.137937 2.703085 19 H 4.598585 3.453301 2.142168 2.771352 4.215291 6 7 8 9 10 6 C 0.000000 7 H 4.876080 0.000000 8 H 2.184219 4.764883 0.000000 9 H 3.442746 2.442977 2.492223 0.000000 10 C 4.218468 1.079699 4.574196 2.642532 0.000000 11 C 3.672651 4.022513 5.298052 4.652830 2.943251 12 H 2.130559 5.609320 4.306043 5.013266 4.655713 13 H 1.088629 5.933629 2.458624 4.305959 5.304231 14 H 4.599483 3.727774 5.995292 4.917942 2.705874 15 O 5.353399 3.986720 6.253439 5.002668 3.350801 16 O 5.105721 3.654001 5.068159 3.751262 3.563277 17 S 5.238615 3.231813 5.633668 4.104895 2.921313 18 H 4.042667 5.102783 5.930354 5.608771 4.023349 19 H 4.915510 1.801868 5.559565 3.722909 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639290 0.000000 13 H 4.571524 2.494778 0.000000 14 H 1.082045 3.721311 5.559998 0.000000 15 O 3.128009 5.017200 6.278387 2.731982 0.000000 16 O 4.703162 5.778879 5.953239 4.630951 2.629026 17 S 3.821287 5.466376 6.194230 3.508119 1.409058 18 H 1.080682 2.441193 4.764459 1.800723 3.713546 19 H 2.705407 4.916613 5.997657 2.101287 3.110193 16 17 18 19 16 O 0.000000 17 S 1.407496 0.000000 18 H 5.497041 4.625045 0.000000 19 H 4.032650 3.040360 3.726631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021844 0.6785756 0.5874278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5615667810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128449736964E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023477 0.000014145 -0.000019172 2 6 0.000024511 0.000021242 -0.000096752 3 6 -0.000052894 0.000044794 -0.000033191 4 6 -0.000127064 0.000054788 -0.000008327 5 6 -0.000202987 0.000014773 0.000142992 6 6 -0.000157840 -0.000033238 0.000132941 7 1 -0.000002636 0.000010925 -0.000001314 8 1 0.000004356 0.000006438 -0.000004655 9 1 0.000005048 0.000022725 -0.000022928 10 6 -0.000076509 0.000093213 0.000001132 11 6 -0.000101409 0.000038102 -0.000100657 12 1 -0.000017179 -0.000019169 0.000028945 13 1 -0.000007812 -0.000009348 0.000027129 14 1 -0.000019061 0.000004047 -0.000027773 15 8 0.000351937 -0.000140150 0.000120996 16 8 0.000092239 0.000036003 -0.000101881 17 16 0.000336143 -0.000164725 -0.000035949 18 1 -0.000010580 -0.000000464 -0.000003497 19 1 -0.000014787 0.000005900 0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351937 RMS 0.000093992 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037928525 at pt 382 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.50152 # 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 -2.538395 -1.209057 -0.285820 2 6 0 -1.451401 -1.371658 0.492857 3 6 0 -0.653815 -0.228913 0.969640 4 6 0 -1.039904 1.119188 0.474556 5 6 0 -2.268532 1.212571 -0.332031 6 6 0 -2.969859 0.121996 -0.696364 7 1 0 0.654519 -1.400579 2.187353 8 1 0 -3.128352 -2.055640 -0.635122 9 1 0 -1.117156 -2.361310 0.804808 10 6 0 0.375758 -0.427131 1.812684 11 6 0 -0.305872 2.218404 0.716034 12 1 0 -2.575876 2.214863 -0.631724 13 1 0 -3.870804 0.190923 -1.303543 14 1 0 0.625955 2.212488 1.266116 15 8 0 2.331963 1.013948 -0.500251 16 8 0 1.867990 -1.458196 -1.265889 17 16 0 2.255992 -0.391372 -0.433958 18 1 0 -0.572056 3.201892 0.355864 19 1 0 0.971896 0.372652 2.227955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467489 1.472866 0.000000 4 C 2.871302 2.524675 1.487128 0.000000 5 C 2.437056 2.833087 2.525774 1.472695 0.000000 6 C 1.458222 2.439460 2.874503 2.467828 1.346830 7 H 4.043262 2.703156 2.137139 3.486254 4.660480 8 H 1.089387 2.133619 3.469225 3.958855 3.392986 9 H 2.130042 1.090158 2.188372 3.496985 3.923098 10 C 3.675244 2.443888 1.345375 2.487124 3.778981 11 C 4.211338 3.774996 2.484903 1.343648 2.441757 12 H 3.441552 3.923297 3.497245 2.187137 1.090351 13 H 2.184266 3.394440 3.961394 3.469483 2.134216 14 H 4.912086 4.214195 2.772390 2.144051 3.454267 15 O 5.357995 4.581618 3.552485 3.511525 4.607853 16 O 4.520933 3.757530 3.587231 4.257688 5.011577 17 S 4.865871 3.945214 3.234727 3.737663 4.801494 18 H 4.871829 4.659333 3.486234 2.137902 2.703448 19 H 4.598153 3.453340 2.142002 2.771112 4.214186 6 7 8 9 10 6 C 0.000000 7 H 4.875466 0.000000 8 H 2.184255 4.765037 0.000000 9 H 3.442795 2.444027 2.492336 0.000000 10 C 4.217821 1.079669 4.574121 2.643040 0.000000 11 C 3.672414 4.022955 5.297119 4.651865 2.943827 12 H 2.130608 5.608392 4.306093 5.013267 4.654826 13 H 1.088632 5.932772 2.458671 4.305998 5.303410 14 H 4.599061 3.728772 5.993867 4.916388 2.707198 15 O 5.379903 3.983337 6.265428 4.999197 3.354567 16 O 5.121148 3.660699 5.071315 3.743595 3.573159 17 S 5.257559 3.233340 5.639274 4.097967 2.929840 18 H 4.042574 5.103095 5.929447 5.607844 4.023740 19 H 4.914459 1.801867 5.559302 3.723444 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639959 0.000000 13 H 4.571446 2.494898 0.000000 14 H 1.082093 3.722032 5.559741 0.000000 15 O 3.144557 5.054341 6.308484 2.732584 0.000000 16 O 4.708618 5.800127 5.971161 4.628998 2.629252 17 S 3.833609 5.493498 6.215535 3.511034 1.408932 18 H 1.080660 2.442305 4.764589 1.800752 3.735419 19 H 2.706547 4.915098 5.996353 2.104710 3.115148 16 17 18 19 16 O 0.000000 17 S 1.407397 0.000000 18 H 5.504573 4.640390 0.000000 19 H 4.044988 3.052608 3.727346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047085 0.6748123 0.5839808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3362422338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128919673706E-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026609 0.000017644 -0.000013632 2 6 0.000018043 0.000018727 -0.000096998 3 6 -0.000047293 0.000038371 -0.000036637 4 6 -0.000112621 0.000054831 -0.000016282 5 6 -0.000186184 0.000015356 0.000141701 6 6 -0.000153633 -0.000033005 0.000134637 7 1 -0.000002542 0.000009692 -0.000001627 8 1 0.000003048 0.000006597 -0.000004048 9 1 0.000003346 0.000023536 -0.000023115 10 6 -0.000070652 0.000081990 -0.000004368 11 6 -0.000081755 0.000022129 -0.000116173 12 1 -0.000014268 -0.000020040 0.000029124 13 1 -0.000005461 -0.000009469 0.000028765 14 1 -0.000020712 0.000001940 -0.000031311 15 8 0.000313712 -0.000127680 0.000128756 16 8 0.000091609 0.000043165 -0.000092679 17 16 0.000314018 -0.000147349 -0.000022189 18 1 -0.000008161 -0.000001137 -0.000005122 19 1 -0.000013883 0.000004703 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314018 RMS 0.000087744 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044292518 at pt 50 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 8.76711 # 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 -2.540652 -1.209563 -0.286651 2 6 0 -1.449563 -1.370675 0.486577 3 6 0 -0.656770 -0.226101 0.967044 4 6 0 -1.046943 1.121489 0.473703 5 6 0 -2.282272 1.213536 -0.322833 6 6 0 -2.981220 0.121536 -0.687463 7 1 0 0.652540 -1.394858 2.186455 8 1 0 -3.127409 -2.057307 -0.638478 9 1 0 -1.108555 -2.360190 0.791525 10 6 0 0.371186 -0.421922 1.812478 11 6 0 -0.310639 2.220808 0.707386 12 1 0 -2.596231 2.215891 -0.615284 13 1 0 -3.886868 0.189247 -1.287746 14 1 0 0.626415 2.215196 1.248637 15 8 0 2.347735 1.009565 -0.493240 16 8 0 1.872487 -1.456807 -1.271223 17 16 0 2.264095 -0.395527 -0.434065 18 1 0 -0.580113 3.204033 0.349014 19 1 0 0.963667 0.379410 2.229986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467379 1.472895 0.000000 4 C 2.871081 2.524510 1.487152 0.000000 5 C 2.437104 2.833142 2.525588 1.472745 0.000000 6 C 1.458278 2.439474 2.874250 2.467719 1.346828 7 H 4.043150 2.703518 2.137112 3.486225 4.659760 8 H 1.089375 2.133631 3.469161 3.958539 3.392978 9 H 2.130095 1.090146 2.188436 3.496697 3.923126 10 C 3.674985 2.444028 1.345287 2.487072 3.778242 11 C 4.210524 3.774210 2.484873 1.343599 2.441985 12 H 3.441631 3.923315 3.496942 2.187213 1.090328 13 H 2.184298 3.394412 3.961077 3.469430 2.134234 14 H 4.910844 4.212943 2.772325 2.144025 3.454460 15 O 5.372479 4.587489 3.561790 3.531479 4.637630 16 O 4.528389 3.759428 3.594665 4.267956 5.029135 17 S 4.875446 3.948386 3.243958 3.753445 4.823993 18 H 4.871100 4.658629 3.486210 2.137866 2.703850 19 H 4.597668 3.453398 2.141841 2.770878 4.212929 6 7 8 9 10 6 C 0.000000 7 H 4.874738 0.000000 8 H 2.184291 4.765197 0.000000 9 H 3.442853 2.445231 2.492472 0.000000 10 C 4.217069 1.079641 4.574040 2.643645 0.000000 11 C 3.672132 4.023482 5.296020 4.650731 2.944510 12 H 2.130669 5.607296 4.306148 5.013263 4.653778 13 H 1.088634 5.931753 2.458726 4.306044 5.302446 14 H 4.598578 3.729970 5.992218 4.914593 2.708773 15 O 5.405930 3.979410 6.277261 4.995178 3.357414 16 O 5.137160 3.667104 5.075424 3.735993 3.582471 17 S 5.276826 3.234640 5.645495 4.091056 2.937814 18 H 4.042448 5.103472 5.928369 5.606750 4.024208 19 H 4.913262 1.801867 5.559010 3.724069 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.640723 0.000000 13 H 4.571347 2.495042 0.000000 14 H 1.082151 3.722855 5.559445 0.000000 15 O 3.158412 5.090474 6.338331 2.729583 0.000000 16 O 4.712302 5.821375 5.989986 4.624499 2.629469 17 S 3.844135 5.520427 6.237393 3.511318 1.408822 18 H 1.080638 2.443569 4.764719 1.800786 3.754648 19 H 2.707935 4.913360 5.994855 2.108766 3.119086 16 17 18 19 16 O 0.000000 17 S 1.407304 0.000000 18 H 5.510340 4.653984 0.000000 19 H 4.056613 3.064116 3.728245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5078425 0.6711536 0.5806297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1278732525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -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) = -0.129362741801E-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029471 0.000020624 -0.000008175 2 6 0.000011332 0.000016311 -0.000097480 3 6 -0.000042397 0.000032681 -0.000039773 4 6 -0.000098944 0.000056430 -0.000023610 5 6 -0.000170224 0.000016179 0.000141073 6 6 -0.000149969 -0.000032560 0.000136436 7 1 -0.000002495 0.000008502 -0.000001862 8 1 0.000001811 0.000006602 -0.000003477 9 1 0.000001703 0.000024114 -0.000023261 10 6 -0.000065544 0.000071722 -0.000009253 11 6 -0.000064802 0.000005873 -0.000130868 12 1 -0.000011508 -0.000020671 0.000029295 13 1 -0.000003016 -0.000009548 0.000030441 14 1 -0.000022935 -0.000000227 -0.000034819 15 8 0.000279284 -0.000115907 0.000136062 16 8 0.000091462 0.000049738 -0.000084606 17 16 0.000294745 -0.000131778 -0.000009962 18 1 -0.000006026 -0.000001793 -0.000006673 19 1 -0.000013007 0.000003706 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294745 RMS 0.000082656 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051098914 at pt 101 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.03269 # 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 -2.543347 -1.209932 -0.287222 2 6 0 -1.447911 -1.369783 0.480087 3 6 0 -0.659558 -0.223593 0.964084 4 6 0 -1.053486 1.123507 0.472331 5 6 0 -2.295872 1.214482 -0.313368 6 6 0 -2.992882 0.121231 -0.677956 7 1 0 0.650475 -1.389648 2.185251 8 1 0 -3.127221 -2.058657 -0.641435 9 1 0 -1.100220 -2.359163 0.777782 10 6 0 0.366740 -0.417193 1.811901 11 6 0 -0.314272 2.222633 0.697284 12 1 0 -2.616304 2.216919 -0.598324 13 1 0 -3.903493 0.187880 -1.270805 14 1 0 0.628336 2.217032 1.228943 15 8 0 2.362497 1.005469 -0.485469 16 8 0 1.877197 -1.455027 -1.276443 17 16 0 2.272116 -0.399410 -0.433847 18 1 0 -0.586764 3.205600 0.340552 19 1 0 0.955659 0.385581 2.231673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467244 1.472924 0.000000 4 C 2.870809 2.524307 1.487171 0.000000 5 C 2.437152 2.833202 2.525365 1.472794 0.000000 6 C 1.458338 2.439493 2.873953 2.467585 1.346828 7 H 4.043008 2.703923 2.137082 3.486190 4.658921 8 H 1.089362 2.133646 3.469080 3.958159 3.392964 9 H 2.130160 1.090131 2.188505 3.496352 3.923153 10 C 3.674692 2.444201 1.345200 2.487016 3.777385 11 C 4.209576 3.773296 2.484839 1.343547 2.442238 12 H 3.441717 3.923333 3.496580 2.187294 1.090302 13 H 2.184333 3.394381 3.960702 3.469361 2.134254 14 H 4.909420 4.211511 2.772267 2.144010 3.454681 15 O 5.386521 4.592747 3.569960 3.549683 4.666230 16 O 4.536500 3.761516 3.601599 4.277377 5.046612 17 S 4.885399 3.951645 3.252666 3.768297 4.846202 18 H 4.870240 4.657808 3.486180 2.137827 2.704295 19 H 4.597123 3.453477 2.141682 2.770647 4.211504 6 7 8 9 10 6 C 0.000000 7 H 4.873886 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442921 2.446601 2.492633 0.000000 10 C 4.216202 1.079613 4.573952 2.644357 0.000000 11 C 3.671802 4.024098 5.294743 4.649414 2.945307 12 H 2.130742 5.606020 4.306210 5.013254 4.652557 13 H 1.088634 5.930560 2.458786 4.306098 5.301329 14 H 4.598028 3.731375 5.990328 4.912536 2.710611 15 O 5.431299 3.974965 6.288895 4.990687 3.359304 16 O 5.153683 3.673206 5.080532 3.728580 3.591163 17 S 5.296307 3.235733 5.652348 4.084278 2.945193 18 H 4.042288 5.103918 5.927109 5.605479 4.024757 19 H 4.911905 1.801869 5.558684 3.724790 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.641587 0.000000 13 H 4.571225 2.495213 0.000000 14 H 1.082221 3.723787 5.559106 0.000000 15 O 3.169462 5.125310 6.367718 2.722941 0.000000 16 O 4.714162 5.842481 6.009621 4.617426 2.629676 17 S 3.852788 5.546970 6.259676 3.508938 1.408729 18 H 1.080617 2.444997 4.764850 1.800826 3.771078 19 H 2.709583 4.911375 5.993146 2.113486 3.121909 16 17 18 19 16 O 0.000000 17 S 1.407216 0.000000 18 H 5.514275 4.665725 0.000000 19 H 4.067425 3.074779 3.729332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115751 0.6676163 0.5773940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9374903203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -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) = -0.129784571518E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032122 0.000023034 -0.000002740 2 6 0.000004455 0.000014022 -0.000098067 3 6 -0.000038135 0.000027715 -0.000042705 4 6 -0.000085995 0.000059259 -0.000030328 5 6 -0.000155197 0.000017115 0.000140856 6 6 -0.000146777 -0.000031724 0.000138282 7 1 -0.000002471 0.000007364 -0.000002058 8 1 0.000000653 0.000006462 -0.000002919 9 1 0.000000161 0.000024385 -0.000023325 10 6 -0.000060957 0.000062330 -0.000013766 11 6 -0.000050479 -0.000010444 -0.000144677 12 1 -0.000008963 -0.000020996 0.000029397 13 1 -0.000000565 -0.000009542 0.000032078 14 1 -0.000025531 -0.000002411 -0.000038156 15 8 0.000248356 -0.000104961 0.000143006 16 8 0.000091730 0.000055714 -0.000077638 17 16 0.000278146 -0.000117789 0.000001006 18 1 -0.000004182 -0.000002444 -0.000008137 19 1 -0.000012128 0.000002911 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278146 RMS 0.000078651 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058119539 at pt 101 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.29826 # 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 -2.546485 -1.210159 -0.287513 2 6 0 -1.446486 -1.368990 0.473446 3 6 0 -0.662170 -0.221408 0.960779 4 6 0 -1.059495 1.125231 0.470448 5 6 0 -2.309226 1.215410 -0.303700 6 6 0 -3.004763 0.121091 -0.667897 7 1 0 0.648331 -1.384985 2.183745 8 1 0 -3.127827 -2.059676 -0.643948 9 1 0 -1.092256 -2.358242 0.763695 10 6 0 0.362450 -0.412976 1.810946 11 6 0 -0.316786 2.223859 0.685797 12 1 0 -2.635922 2.217952 -0.580961 13 1 0 -3.920547 0.186839 -1.252821 14 1 0 0.631640 2.217961 1.207170 15 8 0 2.376164 1.001691 -0.476985 16 8 0 1.882107 -1.452867 -1.281527 17 16 0 2.280022 -0.402997 -0.433316 18 1 0 -0.592002 3.206579 0.330542 19 1 0 0.947947 0.391123 2.232963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467085 1.472953 0.000000 4 C 2.870486 2.524066 1.487187 0.000000 5 C 2.437200 2.833267 2.525103 1.472842 0.000000 6 C 1.458403 2.439515 2.873610 2.467427 1.346828 7 H 4.042837 2.704374 2.137047 3.486150 4.657959 8 H 1.089349 2.133664 3.468983 3.957715 3.392944 9 H 2.130238 1.090111 2.188579 3.495947 3.923179 10 C 3.674363 2.444407 1.345114 2.486955 3.776404 11 C 4.208488 3.772251 2.484800 1.343494 2.442517 12 H 3.441811 3.923351 3.496160 2.187378 1.090272 13 H 2.184370 3.394345 3.960266 3.469273 2.134279 14 H 4.907806 4.209890 2.772214 2.144004 3.454928 15 O 5.400061 4.597402 3.576956 3.566041 4.693462 16 O 4.545261 3.763841 3.608015 4.285910 5.063904 17 S 4.895707 3.955025 3.260824 3.782148 4.867981 18 H 4.869248 4.656866 3.486146 2.137787 2.704787 19 H 4.596516 3.453579 2.141523 2.770414 4.209903 6 7 8 9 10 6 C 0.000000 7 H 4.872907 0.000000 8 H 2.184368 4.765545 0.000000 9 H 3.442998 2.448145 2.492819 0.000000 10 C 4.215213 1.079587 4.573856 2.645178 0.000000 11 C 3.671422 4.024804 5.293282 4.647910 2.946221 12 H 2.130828 5.604558 4.306279 5.013238 4.651155 13 H 1.088631 5.929187 2.458854 4.306159 5.300049 14 H 4.597408 3.732987 5.988188 4.910205 2.712718 15 O 5.455849 3.970027 6.300299 4.985818 3.360202 16 O 5.170628 3.678983 5.086665 3.721488 3.599183 17 S 5.315887 3.236622 5.659840 4.077754 2.951930 18 H 4.042095 5.104434 5.925663 5.604026 4.025389 19 H 4.910379 1.801874 5.558323 3.725611 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.642555 0.000000 13 H 4.571081 2.495411 0.000000 14 H 1.082301 3.724831 5.558724 0.000000 15 O 3.177694 5.158595 6.396442 2.712758 0.000000 16 O 4.714213 5.863300 6.029946 4.607847 2.629874 17 S 3.859559 5.572942 6.282241 3.503966 1.408652 18 H 1.080596 2.446595 4.764985 1.800872 3.784658 19 H 2.711492 4.909133 5.991215 2.118877 3.123526 16 17 18 19 16 O 0.000000 17 S 1.407134 0.000000 18 H 5.516377 4.675579 0.000000 19 H 4.077326 3.084492 3.730608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158819 0.6642137 0.5742891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7656703034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -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) = -0.130190169514E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034645 0.000024847 0.000002685 2 6 -0.000002482 0.000011894 -0.000098593 3 6 -0.000034469 0.000023425 -0.000045524 4 6 -0.000073804 0.000062822 -0.000036476 5 6 -0.000141206 0.000018021 0.000140749 6 6 -0.000143963 -0.000030359 0.000140106 7 1 -0.000002450 0.000006288 -0.000002249 8 1 -0.000000420 0.000006199 -0.000002348 9 1 -0.000001244 0.000024300 -0.000023268 10 6 -0.000056662 0.000053722 -0.000018112 11 6 -0.000038640 -0.000026414 -0.000157433 12 1 -0.000006690 -0.000020974 0.000029375 13 1 0.000001786 -0.000009416 0.000033596 14 1 -0.000028268 -0.000004539 -0.000041155 15 8 0.000220635 -0.000095061 0.000149607 16 8 0.000092374 0.000061161 -0.000071649 17 16 0.000263983 -0.000105124 0.000010870 18 1 -0.000002616 -0.000003104 -0.000009507 19 1 -0.000011219 0.000002311 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263983 RMS 0.000075613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064827485 at pt 101 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.56385 # 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 -2.550065 -1.210245 -0.287504 2 6 0 -1.445329 -1.368302 0.466718 3 6 0 -0.664605 -0.219554 0.957153 4 6 0 -1.064958 1.126658 0.468074 5 6 0 -2.322239 1.216324 -0.293900 6 6 0 -3.016777 0.121120 -0.657352 7 1 0 0.646134 -1.380886 2.181930 8 1 0 -3.129250 -2.060361 -0.645971 9 1 0 -1.084765 -2.357432 0.749392 10 6 0 0.358351 -0.409288 1.809597 11 6 0 -0.318240 2.224485 0.673041 12 1 0 -2.654929 2.218994 -0.563331 13 1 0 -3.937891 0.186134 -1.233920 14 1 0 0.636188 2.217981 1.183531 15 8 0 2.388693 0.998248 -0.467852 16 8 0 1.887204 -1.450343 -1.286459 17 16 0 2.287788 -0.406279 -0.432486 18 1 0 -0.595877 3.206975 0.319099 19 1 0 0.940607 0.396018 2.233791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870114 2.523788 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 4.042637 2.704871 2.137009 3.486103 4.656874 8 H 1.089335 2.133685 3.468868 3.957207 3.392917 9 H 2.130328 1.090087 2.188658 3.495485 3.923205 10 C 3.673997 2.444646 1.345028 2.486890 3.775299 11 C 4.207262 3.771076 2.484756 1.343437 2.442821 12 H 3.441912 3.923369 3.495680 2.187465 1.090240 13 H 2.184408 3.394305 3.959771 3.469167 2.134306 14 H 4.906005 4.208082 2.772163 2.144006 3.455201 15 O 5.413067 4.601489 3.582780 3.580524 4.719185 16 O 4.554658 3.766449 3.613913 4.293551 5.080915 17 S 4.906343 3.958563 3.268423 3.794972 4.889213 18 H 4.868126 4.655805 3.486106 2.137744 2.705325 19 H 4.595846 3.453702 2.141364 2.770177 4.208122 6 7 8 9 10 6 C 0.000000 7 H 4.871803 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443084 2.449861 2.493032 0.000000 10 C 4.214103 1.079562 4.573753 2.646108 0.000000 11 C 3.670993 4.025600 5.291641 4.646219 2.947252 12 H 2.130927 5.602911 4.306355 5.013216 4.649571 13 H 1.088627 5.927636 2.458927 4.306226 5.298606 14 H 4.596719 3.734801 5.985801 4.907603 2.715086 15 O 5.479450 3.964610 6.311459 4.980681 3.360092 16 O 5.187900 3.684400 5.093835 3.714848 3.606487 17 S 5.335459 3.237292 5.667968 4.071603 2.957984 18 H 4.041870 5.105017 5.924033 5.602392 4.026102 19 H 4.908683 1.801885 5.557928 3.726534 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643626 0.000000 13 H 4.570913 2.495637 0.000000 14 H 1.082393 3.725987 5.558298 0.000000 15 O 3.183203 5.190131 6.424334 2.699276 0.000000 16 O 4.712535 5.883700 6.050831 4.595922 2.630058 17 S 3.864517 5.598181 6.304945 3.496575 1.408591 18 H 1.080576 2.448363 4.765124 1.800927 3.795449 19 H 2.713656 4.906630 5.989058 2.124916 3.123861 16 17 18 19 16 O 0.000000 17 S 1.407056 0.000000 18 H 5.516713 4.683590 0.000000 19 H 4.086227 3.093155 3.732065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207268 0.6609534 0.5713245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6124020554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\ex3_DA_endo_irc_pm6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -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) = -0.130583746482E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037112 0.000026072 0.000008119 2 6 -0.000009391 0.000009968 -0.000098881 3 6 -0.000031369 0.000019732 -0.000048293 4 6 -0.000062500 0.000066519 -0.000042090 5 6 -0.000128345 0.000018761 0.000140445 6 6 -0.000141429 -0.000028384 0.000141838 7 1 -0.000002421 0.000005296 -0.000002455 8 1 -0.000001401 0.000005843 -0.000001749 9 1 -0.000002490 0.000023847 -0.000023069 10 6 -0.000052452 0.000045811 -0.000022468 11 6 -0.000029073 -0.000041506 -0.000168899 12 1 -0.000004717 -0.000020601 0.000029166 13 1 0.000003949 -0.000009150 0.000034902 14 1 -0.000030878 -0.000006530 -0.000043637 15 8 0.000195875 -0.000086338 0.000155782 16 8 0.000093330 0.000066081 -0.000066531 17 16 0.000252006 -0.000093540 0.000019785 18 1 -0.000001320 -0.000003758 -0.000010761 19 1 -0.000010262 0.000001876 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252006 RMS 0.000073390 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 = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070745202 at pt 101 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.82944 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.82944 2 -0.00761 -9.56385 3 -0.00757 -9.29826 4 -0.00753 -9.03269 5 -0.00748 -8.76711 6 -0.00744 -8.50152 7 -0.00739 -8.23592 8 -0.00733 -7.97030 9 -0.00727 -7.70466 10 -0.00721 -7.43902 11 -0.00714 -7.17336 12 -0.00706 -6.90769 13 -0.00698 -6.64201 14 -0.00689 -6.37633 15 -0.00679 -6.11065 16 -0.00667 -5.84497 17 -0.00655 -5.57928 18 -0.00642 -5.31359 19 -0.00627 -5.04791 20 -0.00611 -4.78222 21 -0.00594 -4.51654 22 -0.00574 -4.25085 23 -0.00553 -3.98516 24 -0.00529 -3.71948 25 -0.00503 -3.45379 26 -0.00474 -3.18811 27 -0.00442 -2.92242 28 -0.00407 -2.65673 29 -0.00369 -2.39105 30 -0.00327 -2.12536 31 -0.00282 -1.85968 32 -0.00235 -1.59399 33 -0.00185 -1.32831 34 -0.00135 -1.06263 35 -0.00087 -0.79695 36 -0.00045 -0.53129 37 -0.00013 -0.26566 38 0.00000 0.00000 39 -0.00017 0.26566 40 -0.00079 0.53125 41 -0.00205 0.79689 42 -0.00413 1.06255 43 -0.00718 1.32822 44 -0.01122 1.59391 45 -0.01616 1.85961 46 -0.02180 2.12531 47 -0.02786 2.39100 48 -0.03406 2.65670 49 -0.04009 2.92238 50 -0.04566 3.18801 51 -0.05049 3.45351 52 -0.05440 3.71865 53 -0.05738 3.98315 54 -0.05961 4.24744 55 -0.06129 4.51190 56 -0.06261 4.77640 57 -0.06368 5.04128 58 -0.06461 5.30654 59 -0.06541 5.57197 60 -0.06612 5.83746 61 -0.06675 6.10298 62 -0.06732 6.36851 63 -0.06782 6.63406 64 -0.06828 6.89963 65 -0.06869 7.16522 66 -0.06906 7.43084 67 -0.06940 7.69648 68 -0.06971 7.96214 69 -0.06999 8.22782 70 -0.07024 8.49350 71 -0.07046 8.75919 72 -0.07067 9.02489 73 -0.07085 9.29060 74 -0.07101 9.55631 75 -0.07115 9.82202 76 -0.07127 10.08773 77 -0.07138 10.35344 78 -0.07147 10.61915 79 -0.07155 10.88484 80 -0.07161 11.15054 81 -0.07167 11.41623 82 -0.07172 11.68192 83 -0.07176 11.94761 84 -0.07180 12.21331 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550065 -1.210245 -0.287504 2 6 0 -1.445329 -1.368302 0.466718 3 6 0 -0.664605 -0.219554 0.957153 4 6 0 -1.064958 1.126658 0.468074 5 6 0 -2.322239 1.216324 -0.293900 6 6 0 -3.016777 0.121120 -0.657352 7 1 0 0.646134 -1.380886 2.181930 8 1 0 -3.129250 -2.060361 -0.645971 9 1 0 -1.084765 -2.357432 0.749392 10 6 0 0.358351 -0.409288 1.809597 11 6 0 -0.318240 2.224485 0.673041 12 1 0 -2.654929 2.218994 -0.563331 13 1 0 -3.937891 0.186134 -1.233920 14 1 0 0.636188 2.217981 1.183531 15 8 0 2.388693 0.998248 -0.467852 16 8 0 1.887204 -1.450343 -1.286459 17 16 0 2.287788 -0.406279 -0.432486 18 1 0 -0.595877 3.206975 0.319099 19 1 0 0.940607 0.396018 2.233791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466900 1.472982 0.000000 4 C 2.870114 2.523788 1.487201 0.000000 5 C 2.437249 2.833338 2.524803 1.472889 0.000000 6 C 1.458472 2.439541 2.873221 2.467243 1.346830 7 H 4.042637 2.704871 2.137009 3.486103 4.656874 8 H 1.089335 2.133685 3.468868 3.957207 3.392917 9 H 2.130328 1.090087 2.188658 3.495485 3.923205 10 C 3.673997 2.444646 1.345028 2.486890 3.775299 11 C 4.207262 3.771076 2.484756 1.343437 2.442821 12 H 3.441912 3.923369 3.495680 2.187465 1.090240 13 H 2.184408 3.394305 3.959771 3.469167 2.134306 14 H 4.906005 4.208082 2.772163 2.144006 3.455201 15 O 5.413067 4.601489 3.582780 3.580524 4.719185 16 O 4.554658 3.766449 3.613913 4.293551 5.080915 17 S 4.906343 3.958563 3.268423 3.794972 4.889213 18 H 4.868126 4.655805 3.486106 2.137744 2.705325 19 H 4.595846 3.453702 2.141364 2.770177 4.208122 6 7 8 9 10 6 C 0.000000 7 H 4.871803 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443084 2.449861 2.493032 0.000000 10 C 4.214103 1.079562 4.573753 2.646108 0.000000 11 C 3.670993 4.025600 5.291641 4.646219 2.947252 12 H 2.130927 5.602911 4.306355 5.013216 4.649571 13 H 1.088627 5.927636 2.458927 4.306226 5.298606 14 H 4.596719 3.734801 5.985801 4.907603 2.715086 15 O 5.479450 3.964610 6.311459 4.980681 3.360092 16 O 5.187900 3.684400 5.093835 3.714848 3.606487 17 S 5.335459 3.237292 5.667968 4.071603 2.957984 18 H 4.041870 5.105017 5.924033 5.602392 4.026102 19 H 4.908683 1.801885 5.557928 3.726534 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643626 0.000000 13 H 4.570913 2.495637 0.000000 14 H 1.082393 3.725987 5.558298 0.000000 15 O 3.183203 5.190131 6.424334 2.699276 0.000000 16 O 4.712535 5.883700 6.050831 4.595922 2.630058 17 S 3.864517 5.598181 6.304945 3.496575 1.408591 18 H 1.080576 2.448363 4.765124 1.800927 3.795449 19 H 2.713656 4.906630 5.989058 2.124916 3.123861 16 17 18 19 16 O 0.000000 17 S 1.407056 0.000000 18 H 5.516713 4.683590 0.000000 19 H 4.086227 3.093155 3.732065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5207268 0.6609534 0.5713245 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901480 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155993 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 0.839112 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843951 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317293 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 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 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834797 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582266 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571775 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 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 0.834478 Mulliken charges: 1 1 C -0.110233 2 C -0.194934 3 C 0.098520 4 C 0.015901 5 C -0.148144 6 C -0.155993 7 H 0.160888 8 H 0.146371 9 H 0.156049 10 C -0.428344 11 C -0.317293 12 H 0.150431 13 H 0.149115 14 H 0.165203 15 O -0.582266 16 O -0.571775 17 S 1.144908 18 H 0.156076 19 H 0.165522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038884 3 C 0.098520 4 C 0.015901 5 C 0.002287 6 C -0.006878 10 C -0.101935 11 C 0.003986 15 O -0.582266 16 O -0.571775 17 S 1.144908 APT charges: 1 1 C -0.110233 2 C -0.194934 3 C 0.098520 4 C 0.015901 5 C -0.148144 6 C -0.155993 7 H 0.160888 8 H 0.146371 9 H 0.156049 10 C -0.428344 11 C -0.317293 12 H 0.150431 13 H 0.149115 14 H 0.165203 15 O -0.582266 16 O -0.571775 17 S 1.144908 18 H 0.156076 19 H 0.165522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036137 2 C -0.038884 3 C 0.098520 4 C 0.015901 5 C 0.002287 6 C -0.006878 10 C -0.101935 11 C 0.003986 15 O -0.582266 16 O -0.571775 17 S 1.144908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.2630 Z= 1.4871 Tot= 1.5155 N-N= 3.286124020554D+02 E-N=-5.858650888433D+02 KE=-3.419244243604D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.856 120.053 34.987 10.024 44.917 This type of calculation cannot be archived. AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 7 minutes 17.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 05 17:04:30 2017.