Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6284. 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 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IR C(1).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6562 0.73005 -0.64516 C -0.65608 -0.72979 -0.64531 C -1.80165 -1.41361 -0.05898 C -2.85289 -0.72417 0.44635 C -2.85297 0.72382 0.44658 C -1.80185 1.41355 -0.0586 C 0.48497 1.41347 -0.99056 C 0.48525 -1.41294 -0.99084 H -1.78388 -2.50336 -0.05938 H -3.71963 -1.23212 0.86804 H -3.71973 1.23154 0.86853 H -1.78419 2.5033 -0.05862 H 1.1775 1.09266 -1.76299 H 1.17755 -1.09195 -1.76341 S 1.81088 -0.00008 0.37042 O 1.42221 -0.00026 1.74028 O 3.12576 0.00006 -0.18072 H 0.60172 -2.46531 -0.75839 H 0.60126 2.46582 -0.75796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656195 0.730047 -0.645157 2 6 0 -0.656075 -0.729792 -0.645306 3 6 0 -1.801651 -1.413609 -0.058980 4 6 0 -2.852889 -0.724165 0.446346 5 6 0 -2.852972 0.723818 0.446579 6 6 0 -1.801851 1.413546 -0.058597 7 6 0 0.484974 1.413467 -0.990560 8 6 0 0.485247 -1.412943 -0.990843 9 1 0 -1.783881 -2.503356 -0.059379 10 1 0 -3.719631 -1.232120 0.868037 11 1 0 -3.719728 1.231537 0.868526 12 1 0 -1.784193 2.503295 -0.058624 13 1 0 1.177501 1.092659 -1.762985 14 1 0 1.177547 -1.091954 -1.763411 15 16 0 1.810882 -0.000075 0.370424 16 8 0 1.422207 -0.000262 1.740283 17 8 0 3.125764 0.000064 -0.180718 18 1 0 0.601723 -2.465307 -0.758387 19 1 0 0.601258 2.465816 -0.757960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457302 0.000000 4 C 2.851592 2.453106 1.354913 0.000000 5 C 2.453111 2.851588 2.435048 1.447983 0.000000 6 C 1.457310 2.500186 2.827155 2.435048 1.354911 7 C 1.374275 2.452499 3.753512 4.216100 3.699036 8 C 2.452508 1.374302 2.469468 3.699065 4.216116 9 H 3.474148 2.181923 1.089892 2.136365 3.437092 10 H 3.940114 3.453681 2.137977 1.089534 2.180463 11 H 3.453688 3.940110 3.396481 2.180462 1.089534 12 H 2.181928 3.474147 3.916943 3.437092 2.136365 13 H 2.177950 2.816476 4.249748 4.942270 4.611174 14 H 2.816521 2.177955 3.447342 4.611151 4.942284 15 S 2.766035 2.765876 3.902930 4.720257 4.720313 16 O 3.247065 3.246922 3.953246 4.524904 4.524944 17 O 3.879664 3.879541 5.127642 6.054916 6.054965 18 H 3.435908 2.146359 2.715041 4.051827 4.853594 19 H 2.146347 3.435911 4.616544 4.853603 4.051811 6 7 8 9 10 6 C 0.000000 7 C 2.469438 0.000000 8 C 3.753524 2.826410 0.000000 9 H 3.916943 4.621288 2.684319 0.000000 10 H 3.396480 5.303981 4.600992 2.494648 0.000000 11 H 2.137975 4.600958 5.303993 4.307892 2.463657 12 H 1.089892 2.684278 4.621289 5.006651 4.307893 13 H 3.447382 1.085888 2.711726 4.960179 6.025676 14 H 4.249792 2.711843 1.085898 3.696733 5.561162 15 S 3.903104 2.368208 2.367816 4.401530 5.687893 16 O 3.953400 3.214738 3.214438 4.447838 5.358804 17 O 5.127790 3.102793 3.102454 5.512390 7.034031 18 H 4.616533 3.887470 1.084008 2.486195 4.779132 19 H 2.715016 1.084003 3.887475 5.556039 5.915123 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561204 3.696806 0.000000 14 H 6.025695 4.960244 2.184613 0.000000 15 S 5.687936 4.401762 2.479248 2.479227 0.000000 16 O 5.358804 4.448018 3.677940 3.677978 1.423932 17 O 7.034074 5.512599 2.737346 2.737329 1.425718 18 H 5.915103 5.556012 3.741639 1.796593 2.968779 19 H 4.779103 2.486132 1.796578 3.741760 2.969353 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604579 3.575268 0.000000 19 H 3.605096 3.575790 4.931123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053320 0.7010715 0.6545893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7089533692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174455871E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172177 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412646 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659575 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172177 7 C -0.412646 8 C -0.412644 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340425 16 O -0.643908 17 O -0.672884 18 H 0.165884 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024711 5 C 0.024715 6 C -0.016689 7 C -0.071060 8 C -0.071050 15 S 1.340425 16 O -0.643908 17 O -0.672884 APT charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172177 7 C -0.412646 8 C -0.412644 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340425 16 O -0.643908 17 O -0.672884 18 H 0.165884 19 H 0.165885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024711 5 C 0.024715 6 C -0.016689 7 C -0.071060 8 C -0.071050 15 S 1.340425 16 O -0.643908 17 O -0.672884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= 0.0000 Z= -1.9525 Tot= 3.7682 N-N= 3.377089533692D+02 E-N=-6.035168293688D+02 KE=-3.434118768501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 0.005 83.335 -27.277 -0.001 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010630 0.000001169 0.000007760 2 6 0.000011077 -0.000006820 -0.000001079 3 6 -0.000002055 -0.000000745 -0.000000077 4 6 0.000000207 -0.000001664 -0.000001650 5 6 0.000000721 0.000001630 -0.000000192 6 6 -0.000002441 0.000000697 0.000002349 7 6 0.000001777 -0.000001094 -0.000008408 8 6 -0.000010688 -0.000000163 -0.000005713 9 1 0.000001239 0.000000099 0.000002205 10 1 0.000000308 -0.000000064 0.000000940 11 1 -0.000000840 0.000000050 -0.000001136 12 1 -0.000000107 -0.000000167 -0.000000245 13 1 -0.000002577 0.000002188 -0.000002510 14 1 -0.000001319 0.000000130 0.000001300 15 16 -0.000005337 0.000009040 0.000006547 16 8 -0.000002353 -0.000002041 -0.000001130 17 8 -0.000000095 -0.000001174 -0.000000884 18 1 0.000000038 0.000000331 -0.000000524 19 1 0.000001815 -0.000001401 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011077 RMS 0.000003749 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701881 0.727251 -0.663375 2 6 0 -0.701762 -0.726991 -0.663524 3 6 0 -1.843987 -1.412927 -0.080457 4 6 0 -2.896833 -0.722976 0.425935 5 6 0 -2.896916 0.722635 0.426167 6 6 0 -1.844186 1.412871 -0.080073 7 6 0 0.453742 1.404779 -0.998055 8 6 0 0.454016 -1.404250 -0.998331 9 1 0 -1.826494 -2.502541 -0.080705 10 1 0 -3.762728 -1.232523 0.847370 11 1 0 -3.762826 1.231947 0.847857 12 1 0 -1.826805 2.502487 -0.079950 13 1 0 1.125705 1.095628 -1.794090 14 1 0 1.125749 -1.094923 -1.794509 15 16 0 1.759086 -0.000070 0.341408 16 8 0 1.379709 -0.000259 1.716098 17 8 0 3.080212 0.000067 -0.199132 18 1 0 0.572379 -2.454973 -0.758594 19 1 0 0.571922 2.455482 -0.758165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454241 0.000000 3 C 2.494907 1.454356 0.000000 4 C 2.847379 2.450566 1.356816 0.000000 5 C 2.450572 2.847374 2.434328 1.445611 0.000000 6 C 1.454365 2.494905 2.825797 2.434327 1.356814 7 C 1.380767 2.447763 3.749801 4.216804 3.704138 8 C 2.447772 1.380797 2.474548 3.704168 4.216822 9 H 3.469267 2.181119 1.089755 2.137560 3.435766 10 H 3.935969 3.450779 2.138919 1.089505 2.179378 11 H 3.450786 3.935965 3.396920 2.179377 1.089505 12 H 2.181124 3.469266 3.915452 3.435766 2.137561 13 H 2.180433 2.817757 4.248347 4.941320 4.609788 14 H 2.817803 2.180436 3.443607 4.609760 4.941331 15 S 2.755892 2.755735 3.893105 4.712465 4.712520 16 O 3.244099 3.243958 3.951640 4.525004 4.525044 17 O 3.879245 3.879123 5.124292 6.052980 6.053029 18 H 3.429191 2.149045 2.717454 4.054424 4.851480 19 H 2.149033 3.429193 4.610910 4.851489 4.054410 6 7 8 9 10 6 C 0.000000 7 C 2.474516 0.000000 8 C 3.749814 2.809029 0.000000 9 H 3.915452 4.616076 2.692398 0.000000 10 H 3.396920 5.304675 4.606196 2.494649 0.000000 11 H 2.138917 4.606159 5.304687 4.307902 2.464471 12 H 1.089755 2.692354 4.616077 5.005029 4.307903 13 H 3.443654 1.086637 2.708097 4.959636 6.024481 14 H 4.248392 2.708218 1.086650 3.692459 5.558387 15 S 3.893279 2.339164 2.338767 4.392827 5.680261 16 O 3.951793 3.193458 3.193153 4.446308 5.358902 17 O 5.124440 3.083803 3.083460 5.509340 7.031377 18 H 4.610899 3.868992 1.084206 2.493268 4.781909 19 H 2.717430 1.084200 3.868994 5.549175 5.913402 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.558435 3.692539 0.000000 14 H 6.024499 4.959702 2.190551 0.000000 15 S 5.680305 4.393057 2.482354 2.482330 0.000000 16 O 5.358903 4.446489 3.686042 3.686075 1.426078 17 O 7.031421 5.509549 2.750317 2.750301 1.427430 18 H 5.913380 5.549149 3.739677 1.796962 2.940208 19 H 4.781881 2.493206 1.796948 3.739801 2.940775 16 17 18 19 16 O 0.000000 17 O 2.561214 0.000000 18 H 3.577919 3.553792 0.000000 19 H 3.578430 3.554307 4.910455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207874 0.7029253 0.6560427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9998578863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.082143 0.000006 -0.037855 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369953235963E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.96D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001037031 -0.000971602 0.000646318 2 6 -0.001036862 0.000965495 0.000637659 3 6 0.000521248 0.000138844 -0.000493366 4 6 -0.000230855 0.000525598 -0.000004516 5 6 -0.000230240 -0.000525710 -0.000003242 6 6 0.000521015 -0.000138757 -0.000490753 7 6 0.003556989 -0.002005734 0.002765462 8 6 0.003544846 0.002004300 0.002769593 9 1 0.000019492 0.000016747 -0.000013318 10 1 0.000015302 -0.000004701 -0.000003535 11 1 0.000014136 0.000004690 -0.000005644 12 1 0.000018157 -0.000016819 -0.000015779 13 1 -0.000366148 0.000214401 -0.000130636 14 1 -0.000364862 -0.000212228 -0.000126621 15 16 -0.005035729 0.000010127 -0.005388806 16 8 0.000313052 -0.000002036 -0.001240125 17 8 -0.000667149 -0.000001340 0.000506407 18 1 0.000221342 0.000203001 0.000293936 19 1 0.000223296 -0.000204276 0.000296965 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388806 RMS 0.001405740 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 = 0.000004814 at pt 43 Maximum DWI gradient std dev = 0.055095295 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704823 0.723930 -0.661095 2 6 0 -0.704719 -0.723679 -0.661265 3 6 0 -1.842515 -1.412172 -0.082155 4 6 0 -2.897446 -0.721360 0.425764 5 6 0 -2.897531 0.721018 0.425988 6 6 0 -1.842708 1.412113 -0.081768 7 6 0 0.466876 1.395936 -0.985864 8 6 0 0.467122 -1.395427 -0.986146 9 1 0 -1.825487 -2.501621 -0.081599 10 1 0 -3.762058 -1.232971 0.847216 11 1 0 -3.762187 1.232395 0.847636 12 1 0 -1.825819 2.501563 -0.080901 13 1 0 1.114835 1.101084 -1.807234 14 1 0 1.114920 -1.100355 -1.807575 15 16 0 1.751131 -0.000051 0.332883 16 8 0 1.380726 -0.000265 1.712342 17 8 0 3.078202 0.000063 -0.197528 18 1 0 0.584248 -2.445424 -0.741983 19 1 0 0.583868 2.445887 -0.741458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447609 0.000000 3 C 2.488463 1.450507 0.000000 4 C 2.842133 2.447384 1.359442 0.000000 5 C 2.447392 2.842129 2.433469 1.442378 0.000000 6 C 1.450517 2.488462 2.824285 2.433468 1.359441 7 C 1.389225 2.443515 3.746392 4.218329 3.710536 8 C 2.443519 1.389246 2.480303 3.710549 4.218335 9 H 3.463508 2.180186 1.089582 2.139122 3.433996 10 H 3.930795 3.447059 2.140208 1.089460 2.177823 11 H 3.447069 3.930791 3.397556 2.177822 1.089460 12 H 2.180193 3.463507 3.913771 3.433995 2.139122 13 H 2.183354 2.820245 4.247149 4.940241 4.607691 14 H 2.820265 2.183345 3.438128 4.607659 4.940240 15 S 2.746607 2.746482 3.883379 4.705123 4.705175 16 O 3.241477 3.241360 3.950061 4.525264 4.525311 17 O 3.879453 3.879349 5.120662 6.051224 6.051276 18 H 3.422434 2.152291 2.718852 4.056873 4.849051 19 H 2.152282 3.422431 4.605066 4.849062 4.056876 6 7 8 9 10 6 C 0.000000 7 C 2.480289 0.000000 8 C 3.746398 2.791363 0.000000 9 H 3.913772 4.611245 2.701467 0.000000 10 H 3.397555 5.306149 4.612328 2.494490 0.000000 11 H 2.140207 4.612315 5.306153 4.307802 2.465366 12 H 1.089582 2.701449 4.611245 5.003184 4.307803 13 H 3.438173 1.086939 2.706711 4.960120 6.023123 14 H 4.247172 2.706776 1.086948 3.686263 5.554315 15 S 3.883533 2.310235 2.309890 4.384272 5.672731 16 O 3.950211 3.172509 3.172221 4.444638 5.358753 17 O 5.120805 3.064141 3.063829 5.506181 7.028586 18 H 4.605062 3.850884 1.084356 2.499217 4.783928 19 H 2.718851 1.084351 3.850869 5.542404 5.911426 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 H 5.554360 3.686328 0.000000 14 H 6.023125 4.960158 2.201439 0.000000 15 S 5.672792 4.384503 2.489473 2.489376 0.000000 16 O 5.358798 4.444862 3.697443 3.697386 1.428323 17 O 7.028651 5.506409 2.767348 2.767246 1.429144 18 H 5.911407 5.542395 3.740856 1.796193 2.914928 19 H 4.783929 2.499206 1.796190 3.740916 2.915360 16 17 18 19 16 O 0.000000 17 O 2.555197 0.000000 18 H 3.554841 3.535060 0.000000 19 H 3.555246 3.535480 4.891311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360543 0.7046355 0.6574574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2743308171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000057 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263472825407E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002106385 -0.001978240 0.001452314 2 6 -0.002107880 0.001976186 0.001450298 3 6 0.001058991 0.000385647 -0.001118478 4 6 -0.000484177 0.001130057 -0.000036315 5 6 -0.000484478 -0.001130273 -0.000038754 6 6 0.001060345 -0.000386011 -0.001118402 7 6 0.008006591 -0.004967493 0.006701568 8 6 0.008001195 0.004963077 0.006702094 9 1 0.000046202 0.000042714 -0.000038735 10 1 0.000036093 -0.000017578 -0.000003956 11 1 0.000035830 0.000017623 -0.000004648 12 1 0.000046202 -0.000042752 -0.000039034 13 1 -0.000715285 0.000393141 -0.000447472 14 1 -0.000714029 -0.000392808 -0.000448182 15 16 -0.011926707 0.000009411 -0.012771937 16 8 0.000745806 -0.000000918 -0.002870003 17 8 -0.001572377 -0.000000839 0.001177687 18 1 0.000536518 0.000453364 0.000725643 19 1 0.000537544 -0.000454307 0.000726311 ------------------------------------------------------------------- Cartesian Forces: Max 0.012771937 RMS 0.003292881 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 = 0.000005567 at pt 69 Maximum DWI gradient std dev = 0.025438532 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708222 0.720568 -0.658597 2 6 0 -0.708121 -0.720320 -0.658769 3 6 0 -1.840867 -1.411440 -0.084056 4 6 0 -2.898205 -0.719481 0.425658 5 6 0 -2.898291 0.719139 0.425879 6 6 0 -1.841059 1.411380 -0.083668 7 6 0 0.480422 1.387169 -0.973903 8 6 0 0.480662 -1.386666 -0.974185 9 1 0 -1.824537 -2.500712 -0.082373 10 1 0 -3.761301 -1.233436 0.847224 11 1 0 -3.761434 1.232861 0.847633 12 1 0 -1.824869 2.500653 -0.081679 13 1 0 1.102746 1.107866 -1.820514 14 1 0 1.102835 -1.107138 -1.820849 15 16 0 1.743363 -0.000047 0.324560 16 8 0 1.381679 -0.000266 1.708660 17 8 0 3.076160 0.000062 -0.196019 18 1 0 0.595134 -2.436399 -0.726904 19 1 0 0.594772 2.436848 -0.726366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440889 0.000000 3 C 2.481621 1.446049 0.000000 4 C 2.836438 2.443861 1.362563 0.000000 5 C 2.443868 2.836433 2.432601 1.438620 0.000000 6 C 1.446059 2.481620 2.822820 2.432600 1.362562 7 C 1.398803 2.439970 3.743318 4.220412 3.717709 8 C 2.439975 1.398824 2.486452 3.717720 4.220417 9 H 3.457577 2.179085 1.089395 2.140944 3.432012 10 H 3.925165 3.442849 2.141735 1.089404 2.175975 11 H 3.442859 3.925160 3.398374 2.175974 1.089404 12 H 2.179091 3.457576 3.912127 3.432012 2.140944 13 H 2.186242 2.823323 4.245827 4.938836 4.604963 14 H 2.823343 2.186234 3.431390 4.604932 4.938834 15 S 2.737910 2.737791 3.873720 4.698081 4.698132 16 O 3.239012 3.238898 3.948424 4.525569 4.525618 17 O 3.880033 3.879931 5.116838 6.049567 6.049619 18 H 3.416115 2.155932 2.719908 4.059511 4.846684 19 H 2.155923 3.416110 4.599372 4.846696 4.059517 6 7 8 9 10 6 C 0.000000 7 C 2.486440 0.000000 8 C 3.743324 2.773835 0.000000 9 H 3.912127 4.606873 2.711156 0.000000 10 H 3.398373 5.308134 4.619011 2.494232 0.000000 11 H 2.141735 4.618999 5.308137 4.307673 2.466297 12 H 1.089395 2.711140 4.606875 5.001365 4.307673 13 H 3.431434 1.087220 2.706649 4.961043 6.021417 14 H 4.245851 2.706711 1.087232 3.678838 5.549268 15 S 3.873869 2.281533 2.281198 4.375938 5.665311 16 O 3.948573 3.151727 3.151444 4.442955 5.358453 17 O 5.116980 3.044178 3.043873 5.503055 7.025720 18 H 4.599369 3.833254 1.084523 2.504868 4.785763 19 H 2.719912 1.084517 3.833236 5.535999 5.909530 11 12 13 14 15 11 H 0.000000 12 H 2.494234 0.000000 13 H 5.549313 3.678903 0.000000 14 H 6.021420 4.961081 2.215004 0.000000 15 S 5.665373 4.376164 2.497840 2.497740 0.000000 16 O 5.358505 4.443181 3.709559 3.709495 1.430576 17 O 7.025787 5.503282 2.785782 2.785673 1.430856 18 H 5.909511 5.535992 3.743723 1.794828 2.891335 19 H 4.785769 2.504866 1.794824 3.743776 2.891740 16 17 18 19 16 O 0.000000 17 O 2.549326 0.000000 18 H 3.533465 3.517623 0.000000 19 H 3.533850 3.518022 4.873247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511749 0.7062700 0.6588233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5387322839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607611388148E-03 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003432181 -0.003030864 0.002542525 2 6 -0.003433943 0.003028356 0.002541473 3 6 0.001730627 0.000671639 -0.001962987 4 6 -0.000842672 0.001955534 -0.000063468 5 6 -0.000842775 -0.001955776 -0.000066076 6 6 0.001731961 -0.000671668 -0.001962975 7 6 0.013402376 -0.008533155 0.011344330 8 6 0.013398432 0.008528102 0.011345223 9 1 0.000077954 0.000073206 -0.000057080 10 1 0.000066636 -0.000036108 0.000006999 11 1 0.000066424 0.000036159 0.000006403 12 1 0.000078022 -0.000073245 -0.000057293 13 1 -0.001154570 0.000664702 -0.000859356 14 1 -0.001154237 -0.000664973 -0.000858928 15 16 -0.019865180 0.000010122 -0.021301147 16 8 0.001175487 -0.000000417 -0.004807486 17 8 -0.002722306 -0.000000730 0.001878913 18 1 0.000859406 0.000735384 0.001165081 19 1 0.000860538 -0.000736268 0.001165850 ------------------------------------------------------------------- Cartesian Forces: Max 0.021301147 RMS 0.005516755 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 = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010984942 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711754 0.717461 -0.655902 2 6 0 -0.711654 -0.717215 -0.656074 3 6 0 -1.839120 -1.410743 -0.086109 4 6 0 -2.899072 -0.717441 0.425579 5 6 0 -2.899157 0.717099 0.425797 6 6 0 -1.839311 1.410683 -0.085721 7 6 0 0.494184 1.378363 -0.962045 8 6 0 0.494421 -1.377866 -0.962326 9 1 0 -1.823631 -2.499837 -0.083016 10 1 0 -3.760461 -1.233933 0.847379 11 1 0 -3.760597 1.233358 0.847782 12 1 0 -1.823963 2.499778 -0.082324 13 1 0 1.089932 1.115590 -1.833243 14 1 0 1.090024 -1.114865 -1.833572 15 16 0 1.735706 -0.000043 0.316339 16 8 0 1.382548 -0.000266 1.704934 17 8 0 3.074022 0.000062 -0.194609 18 1 0 0.605461 -2.427658 -0.712805 19 1 0 0.605112 2.428097 -0.712258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434676 0.000000 3 C 2.474847 1.441187 0.000000 4 C 2.830707 2.440239 1.366012 0.000000 5 C 2.440247 2.830701 2.431756 1.434539 0.000000 6 C 1.441197 2.474846 2.821427 2.431755 1.366011 7 C 1.408831 2.437030 3.740413 4.222805 3.725338 8 C 2.437036 1.408853 2.492840 3.725350 4.222811 9 H 3.451880 2.177758 1.089209 2.142937 3.429916 10 H 3.919490 3.438400 2.143411 1.089344 2.173959 11 H 3.438409 3.919485 3.399337 2.173959 1.089345 12 H 2.177764 3.451878 3.910553 3.429916 2.142937 13 H 2.188770 2.826767 4.244312 4.937047 4.601619 14 H 2.826788 2.188760 3.423603 4.601586 4.937044 15 S 2.729491 2.729376 3.864120 4.691242 4.691293 16 O 3.236476 3.236365 3.946698 4.525855 4.525904 17 O 3.880664 3.880564 5.112837 6.047916 6.047968 18 H 3.410288 2.159543 2.720817 4.062329 4.844405 19 H 2.159535 3.410281 4.593803 4.844418 4.062338 6 7 8 9 10 6 C 0.000000 7 C 2.492828 0.000000 8 C 3.740421 2.756229 0.000000 9 H 3.910553 4.602760 2.721281 0.000000 10 H 3.399336 5.310378 4.625989 2.493884 0.000000 11 H 2.143411 4.625977 5.310381 4.307548 2.467291 12 H 1.089208 2.721265 4.602763 4.999615 4.307548 13 H 3.423650 1.087636 2.707480 4.962203 6.019328 14 H 4.244335 2.707540 1.087650 3.670420 5.543364 15 S 3.864265 2.252919 2.252591 4.367761 5.657945 16 O 3.946847 3.130908 3.130627 4.441194 5.357974 17 O 5.112979 3.023943 3.023642 5.499904 7.022723 18 H 4.593801 3.815796 1.084737 2.510445 4.787529 19 H 2.720824 1.084730 3.815775 5.529853 5.907720 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 H 5.543410 3.670488 0.000000 14 H 6.019330 4.962241 2.230455 0.000000 15 S 5.658007 4.367983 2.506465 2.506362 0.000000 16 O 5.358029 4.441421 3.721486 3.721414 1.432800 17 O 7.022792 5.500131 2.804663 2.804551 1.432535 18 H 5.907701 5.529849 3.747625 1.792859 2.868781 19 H 4.787539 2.510449 1.792857 3.747675 2.869167 16 17 18 19 16 O 0.000000 17 O 2.543491 0.000000 18 H 3.513055 3.500877 0.000000 19 H 3.513427 3.501262 4.855755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662954 0.7078752 0.6601595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8005132342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246788480331E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004652465 -0.003725480 0.003776219 2 6 -0.004653995 0.003722396 0.003775654 3 6 0.002410859 0.000908760 -0.002884986 4 6 -0.001249753 0.002831673 -0.000104859 5 6 -0.001249698 -0.002831970 -0.000107573 6 6 0.002412268 -0.000908531 -0.002885062 7 6 0.018863630 -0.012200938 0.016054863 8 6 0.018859208 0.012194598 0.016056871 9 1 0.000104671 0.000098901 -0.000068196 10 1 0.000101133 -0.000058318 0.000024800 11 1 0.000100939 0.000058366 0.000024243 12 1 0.000104762 -0.000098935 -0.000068400 13 1 -0.001601978 0.000976951 -0.001204210 14 1 -0.001601586 -0.000977271 -0.001203556 15 16 -0.027752605 0.000011391 -0.029886533 16 8 0.001497337 0.000000095 -0.006940319 17 8 -0.004044341 -0.000000608 0.002483486 18 1 0.001175139 0.001011759 0.001578354 19 1 0.001176472 -0.001012837 0.001579206 ------------------------------------------------------------------- Cartesian Forces: Max 0.029886533 RMS 0.007756711 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 = 0.000002985 at pt 13 Maximum DWI gradient std dev = 0.007488516 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715131 0.714826 -0.653045 2 6 0 -0.715033 -0.714582 -0.653217 3 6 0 -1.837362 -1.410099 -0.088258 4 6 0 -2.900001 -0.715344 0.425487 5 6 0 -2.900087 0.715001 0.425703 6 6 0 -1.837552 1.410040 -0.087870 7 6 0 0.507982 1.369419 -0.950149 8 6 0 0.508215 -1.368925 -0.950429 9 1 0 -1.822787 -2.499024 -0.083561 10 1 0 -3.759561 -1.234474 0.847640 11 1 0 -3.759698 1.233900 0.848038 12 1 0 -1.823118 2.498965 -0.082871 13 1 0 1.076890 1.123901 -1.844792 14 1 0 1.076985 -1.123179 -1.845114 15 16 0 1.728089 -0.000040 0.308116 16 8 0 1.383322 -0.000265 1.701048 17 8 0 3.071735 0.000061 -0.193290 18 1 0 0.615644 -2.418982 -0.699133 19 1 0 0.615306 2.419412 -0.698579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429407 0.000000 3 C 2.468540 1.436157 0.000000 4 C 2.825291 2.436738 1.369606 0.000000 5 C 2.436745 2.825286 2.430965 1.430345 0.000000 6 C 1.436166 2.468539 2.820140 2.430965 1.369605 7 C 1.418721 2.434541 3.737541 4.225276 3.733117 8 C 2.434550 1.418744 2.499353 3.733129 4.225283 9 H 3.446744 2.176204 1.089033 2.145003 3.427811 10 H 3.914125 3.433950 2.145134 1.089290 2.171907 11 H 3.433959 3.914120 3.400405 2.171906 1.089290 12 H 2.176209 3.446742 3.909094 3.427811 2.145003 13 H 2.190650 2.830346 4.242574 4.934841 4.597684 14 H 2.830366 2.190639 3.415009 4.597650 4.934838 15 S 2.721064 2.720952 3.854585 4.684513 4.684563 16 O 3.233669 3.233559 3.944877 4.526064 4.526113 17 O 3.881059 3.880960 5.108700 6.046182 6.046234 18 H 3.404973 2.162820 2.721811 4.065331 4.842259 19 H 2.162812 3.404964 4.588380 4.842273 4.065343 6 7 8 9 10 6 C 0.000000 7 C 2.499341 0.000000 8 C 3.737550 2.738344 0.000000 9 H 3.909095 4.598729 2.731694 0.000000 10 H 3.400405 5.312647 4.633038 2.493455 0.000000 11 H 2.145133 4.633026 5.312651 4.307461 2.468373 12 H 1.089032 2.731679 4.598733 4.997990 4.307462 13 H 3.415058 1.088265 2.708775 4.963431 6.016842 14 H 4.242597 2.708832 1.088280 3.661243 5.536740 15 S 3.854728 2.224255 2.223932 4.359708 5.650595 16 O 3.945025 3.109840 3.109561 4.439343 5.357315 17 O 5.108840 3.003465 3.003168 5.496709 7.019559 18 H 4.588379 3.798234 1.085039 2.516204 4.789362 19 H 2.721821 1.085031 3.798210 5.523908 5.906026 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 H 5.536788 3.661313 0.000000 14 H 6.016842 4.963469 2.247080 0.000000 15 S 5.650658 4.359928 2.514422 2.514315 0.000000 16 O 5.357373 4.439569 3.732376 3.732297 1.434964 17 O 7.019629 5.496935 2.823097 2.822980 1.434152 18 H 5.906006 5.523907 3.751973 1.790311 2.846641 19 H 4.789376 2.516214 1.790311 3.752019 2.847011 16 17 18 19 16 O 0.000000 17 O 2.537569 0.000000 18 H 3.492905 3.484254 0.000000 19 H 3.493265 3.484626 4.838395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815721 0.7094941 0.6614826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0664933313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651794386334E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.58D-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 -0.005335283 -0.003811852 0.004957422 2 6 -0.005336466 0.003808303 0.004957145 3 6 0.002926344 0.001034399 -0.003701743 4 6 -0.001613310 0.003530215 -0.000191138 5 6 -0.001613124 -0.003530566 -0.000193926 6 6 0.002927833 -0.001033978 -0.003701932 7 6 0.023437496 -0.015514728 0.020254461 8 6 0.023431889 0.015506611 0.020256980 9 1 0.000119403 0.000112737 -0.000073814 10 1 0.000132752 -0.000081131 0.000043286 11 1 0.000132562 0.000081180 0.000042765 12 1 0.000119510 -0.000112782 -0.000074022 13 1 -0.001952027 0.001255706 -0.001365715 14 1 -0.001951448 -0.001256002 -0.001364873 15 16 -0.034592849 0.000012932 -0.037529090 16 8 0.001645626 0.000000664 -0.009117131 17 8 -0.005421053 -0.000000415 0.002907084 18 1 0.001470301 0.001259284 0.001946657 19 1 0.001471843 -0.001260577 0.001947584 ------------------------------------------------------------------- Cartesian Forces: Max 0.037529090 RMS 0.009706757 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 = 0.000005114 at pt 27 Maximum DWI gradient std dev = 0.005918489 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718148 0.712749 -0.650051 2 6 0 -0.718049 -0.712508 -0.650224 3 6 0 -1.835665 -1.409529 -0.090452 4 6 0 -2.900957 -0.713280 0.425350 5 6 0 -2.901042 0.712938 0.425564 6 6 0 -1.835854 1.409470 -0.090064 7 6 0 0.521675 1.360285 -0.938125 8 6 0 0.521905 -1.359796 -0.938403 9 1 0 -1.822027 -2.498298 -0.084046 10 1 0 -3.758623 -1.235063 0.847965 11 1 0 -3.758761 1.234489 0.848361 12 1 0 -1.822357 2.498239 -0.083357 13 1 0 1.064072 1.132497 -1.854696 14 1 0 1.064171 -1.131777 -1.855012 15 16 0 1.720469 -0.000037 0.299816 16 8 0 1.383992 -0.000265 1.696915 17 8 0 3.069263 0.000061 -0.192056 18 1 0 0.625983 -2.410224 -0.685481 19 1 0 0.625655 2.410645 -0.684920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425257 0.000000 3 C 2.462937 1.431170 0.000000 4 C 2.820408 2.433505 1.373194 0.000000 5 C 2.433511 2.820403 2.430260 1.426218 0.000000 6 C 1.431178 2.462936 2.818999 2.430260 1.373192 7 C 1.428092 2.432338 3.734631 4.227664 3.740815 8 C 2.432349 1.428116 2.505919 3.740827 4.227671 9 H 3.442345 2.174482 1.088874 2.147059 3.425786 10 H 3.909286 3.429683 2.146820 1.089244 2.169925 11 H 3.429691 3.909281 3.401544 2.169925 1.089245 12 H 2.174487 3.442343 3.907797 3.425787 2.147059 13 H 2.191726 2.833858 4.240628 4.932236 4.593229 14 H 2.833878 2.191714 3.405858 4.593194 4.932232 15 S 2.712409 2.712298 3.845135 4.677825 4.677875 16 O 3.230423 3.230314 3.942955 4.526153 4.526203 17 O 3.881000 3.880903 5.104467 6.044301 6.044352 18 H 3.400133 2.165619 2.723079 4.068521 4.840296 19 H 2.165611 3.400122 4.583145 4.840310 4.068535 6 7 8 9 10 6 C 0.000000 7 C 2.505906 0.000000 8 C 3.734640 2.720081 0.000000 9 H 3.907797 4.594677 2.742285 0.000000 10 H 3.401543 5.314781 4.639999 2.492952 0.000000 11 H 2.146819 4.639988 5.314785 4.307438 2.469553 12 H 1.088873 2.742271 4.594682 4.996537 4.307439 13 H 3.405908 1.089121 2.710178 4.964619 6.013993 14 H 4.240650 2.710231 1.089136 3.651553 5.529566 15 S 3.845276 2.195468 2.195151 4.351774 5.643244 16 O 3.943102 3.088385 3.088110 4.437404 5.356485 17 O 5.104606 2.982790 2.982496 5.493468 7.016210 18 H 4.583145 3.780403 1.085449 2.522347 4.791370 19 H 2.723092 1.085441 3.780377 5.518145 5.904475 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529615 3.651625 0.000000 14 H 6.013993 4.964657 2.264274 0.000000 15 S 5.643307 4.351990 2.520994 2.520881 0.000000 16 O 5.356545 4.437631 3.741582 3.741495 1.437046 17 O 7.016280 5.493692 2.840347 2.840224 1.435682 18 H 5.904454 5.518145 3.756309 1.787243 2.824484 19 H 4.791388 2.522362 1.787246 3.756350 2.824839 16 17 18 19 16 O 0.000000 17 O 2.531472 0.000000 18 H 3.472505 3.467357 0.000000 19 H 3.472852 3.467716 4.820869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971239 0.7111571 0.6628043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3415875732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113565388133E-01 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005333856 -0.003365642 0.005970347 2 6 -0.005334700 0.003361770 0.005970165 3 6 0.003195503 0.001030368 -0.004304687 4 6 -0.001874905 0.003932380 -0.000337050 5 6 -0.001874626 -0.003932765 -0.000339851 6 6 0.003197049 -0.001029830 -0.004305009 7 6 0.026668553 -0.018202908 0.023646298 8 6 0.026661299 0.018192676 0.023648676 9 1 0.000120266 0.000113006 -0.000077206 10 1 0.000156735 -0.000101698 0.000057285 11 1 0.000156548 0.000101749 0.000056800 12 1 0.000120387 -0.000113066 -0.000077413 13 1 -0.002147808 0.001457151 -0.001320194 14 1 -0.002147017 -0.001457404 -0.001319246 15 16 -0.039895394 0.000014567 -0.043713218 16 8 0.001608008 0.000001289 -0.011206505 17 8 -0.006743269 -0.000000135 0.003125495 18 1 0.001732748 0.001464897 0.002262163 19 1 0.001734478 -0.001466405 0.002263148 ------------------------------------------------------------------- Cartesian Forces: Max 0.043713218 RMS 0.011219452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698589 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720687 0.711216 -0.646928 2 6 0 -0.720589 -0.710976 -0.647101 3 6 0 -1.834072 -1.409049 -0.092651 4 6 0 -2.901912 -0.711313 0.425142 5 6 0 -2.901997 0.710970 0.425355 6 6 0 -1.834261 1.408990 -0.092264 7 6 0 0.535167 1.350967 -0.925927 8 6 0 0.535393 -1.350484 -0.926204 9 1 0 -1.821372 -2.497679 -0.084501 10 1 0 -3.757670 -1.235697 0.848317 11 1 0 -3.757809 1.235123 0.848710 12 1 0 -1.821701 2.497619 -0.083814 13 1 0 1.051850 1.141151 -1.862677 14 1 0 1.051954 -1.140432 -1.862987 15 16 0 1.712827 -0.000035 0.291400 16 8 0 1.384547 -0.000264 1.692481 17 8 0 3.066588 0.000061 -0.190907 18 1 0 0.636640 -2.401316 -0.671593 19 1 0 0.636322 2.401728 -0.671026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422192 0.000000 3 C 2.458124 1.426382 0.000000 4 C 2.816144 2.430612 1.376672 0.000000 5 C 2.430619 2.816139 2.429666 1.422283 0.000000 6 C 1.426390 2.458122 2.818039 2.429665 1.376671 7 C 1.436764 2.430283 3.731666 4.229881 3.748287 8 C 2.430296 1.436788 2.512490 3.748299 4.229889 9 H 3.438726 2.172683 1.088735 2.149048 3.423906 10 H 3.905061 3.425708 2.148419 1.089210 2.168083 11 H 3.425715 3.905056 3.402730 2.168083 1.089211 12 H 2.172687 3.438724 3.906697 3.423906 2.149048 13 H 2.191980 2.837171 4.238521 4.929297 4.588361 14 H 2.837191 2.191967 3.396379 4.588326 4.929293 15 S 2.703391 2.703282 3.835793 4.671147 4.671196 16 O 3.226615 3.226507 3.940924 4.526088 4.526138 17 O 3.880354 3.880257 5.100168 6.042231 6.042283 18 H 3.395703 2.167929 2.724736 4.071889 4.838550 19 H 2.167922 3.395689 4.578142 4.838565 4.071906 6 7 8 9 10 6 C 0.000000 7 C 2.512478 0.000000 8 C 3.731677 2.701451 0.000000 9 H 3.906698 4.590572 2.752974 0.000000 10 H 3.402729 5.316693 4.646773 2.492388 0.000000 11 H 2.148418 4.646763 5.316697 4.307491 2.470820 12 H 1.088734 2.752961 4.590579 4.995298 4.307492 13 H 3.396430 1.090176 2.711449 4.965723 6.010856 14 H 4.238543 2.711498 1.090192 3.641584 5.522022 15 S 3.835932 2.166557 2.166246 4.343972 5.635899 16 O 3.941071 3.066485 3.066213 4.435388 5.355493 17 O 5.100307 2.961974 2.961685 5.490190 7.012674 18 H 4.578144 3.762261 1.085967 2.528989 4.793616 19 H 2.724752 1.085958 3.762233 5.512573 5.903087 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 5.522071 3.641656 0.000000 14 H 6.010856 4.965760 2.281584 0.000000 15 S 5.635962 4.344186 2.525716 2.525598 0.000000 16 O 5.355555 4.435614 3.748688 3.748593 1.439025 17 O 7.012744 5.490413 2.855883 2.855753 1.437112 18 H 5.903066 5.512575 3.760340 1.783741 2.802086 19 H 4.793637 2.529011 1.783746 3.760375 2.802426 16 17 18 19 16 O 0.000000 17 O 2.525155 0.000000 18 H 3.451558 3.449974 0.000000 19 H 3.451894 3.450320 4.803044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130195 0.7128820 0.6641305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6286028862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167650840303E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-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 -0.004756490 -0.002627228 0.006793401 2 6 -0.004757109 0.002623116 0.006793202 3 6 0.003236148 0.000913480 -0.004673889 4 6 -0.002021687 0.004040241 -0.000539716 5 6 -0.002021399 -0.004040588 -0.000542453 6 6 0.003237727 -0.000912951 -0.004674315 7 6 0.028560141 -0.020162293 0.026176069 8 6 0.028550987 0.020149751 0.026177729 9 1 0.000109336 0.000101914 -0.000081339 10 1 0.000171556 -0.000118005 0.000063838 11 1 0.000171400 0.000118047 0.000063376 12 1 0.000109468 -0.000101964 -0.000081543 13 1 -0.002184927 0.001573416 -0.001110430 14 1 -0.002183975 -0.001573667 -0.001109455 15 16 -0.043596948 0.000016334 -0.048332750 16 8 0.001402498 0.000001910 -0.013117683 17 8 -0.007933860 0.000000183 0.003147745 18 1 0.001952621 0.001621797 0.002523577 19 1 0.001954513 -0.001623493 0.002524637 ------------------------------------------------------------------- Cartesian Forces: Max 0.048332750 RMS 0.012282701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791652 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722696 0.710158 -0.643670 2 6 0 -0.722599 -0.709920 -0.643843 3 6 0 -1.832605 -1.408672 -0.094831 4 6 0 -2.902849 -0.709480 0.424844 5 6 0 -2.902934 0.709137 0.425056 6 6 0 -1.832793 1.408613 -0.094444 7 6 0 0.548396 1.341506 -0.913539 8 6 0 0.548617 -1.341029 -0.913815 9 1 0 -1.820838 -2.497179 -0.084959 10 1 0 -3.756722 -1.236364 0.848659 11 1 0 -3.756862 1.235791 0.849049 12 1 0 -1.821166 2.497119 -0.084272 13 1 0 1.040514 1.149716 -1.868614 14 1 0 1.040623 -1.148998 -1.868919 15 16 0 1.705164 -0.000032 0.282856 16 8 0 1.384972 -0.000264 1.687711 17 8 0 3.063704 0.000061 -0.189854 18 1 0 0.647684 -2.392247 -0.657312 19 1 0 0.647377 2.392650 -0.656740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420078 0.000000 3 C 2.454091 1.421894 0.000000 4 C 2.812500 2.428082 1.379983 0.000000 5 C 2.428088 2.812495 2.429197 1.418617 0.000000 6 C 1.421902 2.454089 2.817286 2.429197 1.379981 7 C 1.444682 2.428273 3.728663 4.231891 3.755450 8 C 2.428289 1.444705 2.519034 3.755460 4.231898 9 H 3.435852 2.170893 1.088615 2.150933 3.422208 10 H 3.901450 3.422077 2.149905 1.089187 2.166419 11 H 3.422085 3.901445 3.403947 2.166418 1.089187 12 H 2.170897 3.435851 3.905822 3.422209 2.150934 13 H 2.191486 2.840225 4.236327 4.926121 4.583210 14 H 2.840244 2.191472 3.386777 4.583175 4.926116 15 S 2.693942 2.693834 3.826581 4.664467 4.664515 16 O 3.222158 3.222051 3.938766 4.525840 4.525891 17 O 3.879048 3.878952 5.095822 6.039955 6.040006 18 H 3.391614 2.169811 2.726837 4.075420 4.837043 19 H 2.169804 3.391598 4.573412 4.837058 4.075439 6 7 8 9 10 6 C 0.000000 7 C 2.519024 0.000000 8 C 3.728675 2.682535 0.000000 9 H 3.905822 4.586427 2.763694 0.000000 10 H 3.403947 5.318346 4.653302 2.491776 0.000000 11 H 2.149905 4.653293 5.318350 4.307624 2.472155 12 H 1.088615 2.763684 4.586436 4.994298 4.307625 13 H 3.386828 1.091390 2.712455 4.966750 6.007531 14 H 4.236349 2.712498 1.091406 3.631537 5.514289 15 S 3.826718 2.137568 2.137264 4.336326 5.628575 16 O 3.938912 3.044127 3.043860 4.433301 5.354342 17 O 5.095960 2.941083 2.940800 5.486890 7.008957 18 H 4.573415 3.743851 1.086585 2.536178 4.796124 19 H 2.726857 1.086575 3.743822 5.507217 5.901869 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514338 3.631609 0.000000 14 H 6.007531 4.966786 2.298713 0.000000 15 S 5.628638 4.336536 2.528339 2.528215 0.000000 16 O 5.354404 4.433528 3.753472 3.753369 1.440882 17 O 7.009028 5.487112 2.869362 2.869225 1.438432 18 H 5.901848 5.507222 3.763917 1.779905 2.779366 19 H 4.796149 2.536206 1.779910 3.763945 2.779690 16 17 18 19 16 O 0.000000 17 O 2.518609 0.000000 18 H 3.429915 3.432027 0.000000 19 H 3.430238 3.432360 4.784897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292903 0.7146779 0.6654629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9288766015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225409489732E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003803551 -0.001822057 0.007451902 2 6 -0.003804119 0.001817793 0.007451578 3 6 0.003111024 0.000716256 -0.004837384 4 6 -0.002065291 0.003914746 -0.000788125 5 6 -0.002064971 -0.003915046 -0.000790770 6 6 0.003112633 -0.000715755 -0.004837916 7 6 0.029315997 -0.021381351 0.027901073 8 6 0.029304891 0.021366432 0.027901523 9 1 0.000090363 0.000083001 -0.000088244 10 1 0.000177383 -0.000129036 0.000061832 11 1 0.000177231 0.000129085 0.000061404 12 1 0.000090507 -0.000083068 -0.000088443 13 1 -0.002088439 0.001617150 -0.000799099 14 1 -0.002087384 -0.001617402 -0.000798222 15 16 -0.045825029 0.000018020 -0.051466688 16 8 0.001055472 0.000002548 -0.014791601 17 8 -0.008944152 0.000000565 0.002991406 18 1 0.002122710 0.001727649 0.002732341 19 1 0.002124725 -0.001729529 0.002733434 ------------------------------------------------------------------- Cartesian Forces: Max 0.051466688 RMS 0.012941173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170538 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724164 0.709489 -0.640259 2 6 0 -0.724066 -0.709253 -0.640432 3 6 0 -1.831268 -1.408406 -0.096972 4 6 0 -2.903754 -0.707802 0.424438 5 6 0 -2.903839 0.707459 0.424649 6 6 0 -1.831455 1.408348 -0.096586 7 6 0 0.561319 1.331966 -0.900958 8 6 0 0.561535 -1.331496 -0.901235 9 1 0 -1.820430 -2.496805 -0.085448 10 1 0 -3.755796 -1.237053 0.848957 11 1 0 -3.755936 1.236480 0.849345 12 1 0 -1.820757 2.496745 -0.084762 13 1 0 1.030275 1.158109 -1.872501 14 1 0 1.030389 -1.157392 -1.872801 15 16 0 1.697491 -0.000028 0.274183 16 8 0 1.385249 -0.000263 1.682587 17 8 0 3.060613 0.000062 -0.188914 18 1 0 0.659122 -2.383043 -0.642536 19 1 0 0.658826 2.383435 -0.641958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418742 0.000000 3 C 2.450779 1.417766 0.000000 4 C 2.809432 2.425900 1.383091 0.000000 5 C 2.425906 2.809428 2.428865 1.415262 0.000000 6 C 1.417772 2.450778 2.816753 2.428864 1.383090 7 C 1.451863 2.426245 3.725655 4.233682 3.762255 8 C 2.426262 1.451887 2.525522 3.762264 4.233689 9 H 3.433648 2.169185 1.088514 2.152698 3.420714 10 H 3.898408 3.418807 2.151267 1.089173 2.164948 11 H 3.418814 3.898404 3.405185 2.164947 1.089174 12 H 2.169189 3.433646 3.905184 3.420715 2.152698 13 H 2.190373 2.843017 4.234138 4.922818 4.577907 14 H 2.843037 2.190359 3.377226 4.577873 4.922814 15 S 2.684032 2.683926 3.817515 4.657787 4.657834 16 O 3.216983 3.216877 3.936455 4.525384 4.525434 17 O 3.877052 3.876956 5.091437 6.037462 6.037513 18 H 3.387807 2.171356 2.729395 4.079087 4.835781 19 H 2.171349 3.387789 4.568986 4.835796 4.079109 6 7 8 9 10 6 C 0.000000 7 C 2.525513 0.000000 8 C 3.725669 2.663462 0.000000 9 H 3.905184 4.582278 2.774384 0.000000 10 H 3.405185 5.319731 4.659553 2.491130 0.000000 11 H 2.151267 4.659546 5.319736 4.307835 2.473534 12 H 1.088514 2.774378 4.582289 4.993550 4.307837 13 H 3.377276 1.092722 2.713155 4.967743 6.004132 14 H 4.234160 2.713192 1.092739 3.621578 5.506530 15 S 3.817650 2.108566 2.108272 4.328856 5.621292 16 O 3.936600 3.021324 3.021063 4.431145 5.353030 17 O 5.091574 2.920179 2.919904 5.483578 7.005073 18 H 4.568991 3.725270 1.087289 2.543907 4.798889 19 H 2.729419 1.087279 3.725239 5.502105 5.900817 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 H 5.506578 3.621649 0.000000 14 H 6.004133 4.967780 2.315501 0.000000 15 S 5.621355 4.329063 2.528777 2.528647 0.000000 16 O 5.353093 4.431370 3.755860 3.755750 1.442601 17 O 7.005145 5.483799 2.880592 2.880448 1.439639 18 H 5.900796 5.502112 3.767004 1.775841 2.756328 19 H 4.798918 2.543942 1.775848 3.767027 2.756635 16 17 18 19 16 O 0.000000 17 O 2.511844 0.000000 18 H 3.407506 3.413520 0.000000 19 H 3.407816 3.413839 4.766478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459437 0.7165498 0.6668014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2428207094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285113139118E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002661930 -0.001092809 0.007980330 2 6 -0.002662634 0.001088396 0.007979813 3 6 0.002886203 0.000473104 -0.004836761 4 6 -0.002024659 0.003628180 -0.001069901 5 6 -0.002024340 -0.003628377 -0.001072425 6 6 0.002887853 -0.000472705 -0.004837377 7 6 0.029167414 -0.021888264 0.028905639 8 6 0.029154404 0.021871016 0.028904495 9 1 0.000067165 0.000059740 -0.000099064 10 1 0.000175339 -0.000134458 0.000051071 11 1 0.000175211 0.000134509 0.000050663 12 1 0.000067320 -0.000059805 -0.000099254 13 1 -0.001893475 0.001608120 -0.000442833 14 1 -0.001892412 -0.001608423 -0.000442133 15 16 -0.046748748 0.000019671 -0.053240669 16 8 0.000592666 0.000003163 -0.016188320 17 8 -0.009744751 0.000000976 0.002673676 18 1 0.002238635 0.001782807 0.002890961 19 1 0.002240738 -0.001784842 0.002892090 ------------------------------------------------------------------- Cartesian Forces: Max 0.053240669 RMS 0.013248194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670282 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19838 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725098 0.709123 -0.636670 2 6 0 -0.725001 -0.708889 -0.636844 3 6 0 -1.830055 -1.408253 -0.099067 4 6 0 -2.904620 -0.706289 0.423906 5 6 0 -2.904704 0.705947 0.424116 6 6 0 -1.830241 1.408195 -0.098681 7 6 0 0.573910 1.322424 -0.888186 8 6 0 0.574120 -1.321962 -0.888463 9 1 0 -1.820148 -2.496559 -0.086001 10 1 0 -3.754904 -1.237751 0.849174 11 1 0 -3.755046 1.237179 0.849560 12 1 0 -1.820474 2.496498 -0.085316 13 1 0 1.021270 1.166312 -1.874407 14 1 0 1.021390 -1.165598 -1.874704 15 16 0 1.689824 -0.000025 0.265392 16 8 0 1.385355 -0.000262 1.677095 17 8 0 3.057320 0.000062 -0.188110 18 1 0 0.670925 -2.373748 -0.627181 19 1 0 0.670641 2.374129 -0.626597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418013 0.000000 3 C 2.448107 1.414022 0.000000 4 C 2.806872 2.424033 1.385981 0.000000 5 C 2.424039 2.806868 2.428669 1.412236 0.000000 6 C 1.414028 2.448106 2.816448 2.428668 1.385980 7 C 1.458361 2.424165 3.722680 4.235260 3.768679 8 C 2.424185 1.458384 2.531926 3.768686 4.235268 9 H 3.432021 2.167611 1.088430 2.154333 3.419434 10 H 3.895867 3.415884 2.152505 1.089169 2.163672 11 H 3.415890 3.895863 3.406434 2.163671 1.089169 12 H 2.167614 3.432019 3.904787 3.419434 2.154333 13 H 2.188794 2.845595 4.232053 4.919502 4.572573 14 H 2.845615 2.188780 3.367863 4.572540 4.919499 15 S 2.673660 2.673555 3.808606 4.651113 4.651159 16 O 3.211035 3.210929 3.933961 4.524692 4.524743 17 O 3.874359 3.874264 5.087014 6.034751 6.034801 18 H 3.384238 2.172661 2.732396 4.082857 4.834757 19 H 2.172655 3.384217 4.564885 4.834772 4.082882 6 7 8 9 10 6 C 0.000000 7 C 2.531919 0.000000 8 C 3.722696 2.644386 0.000000 9 H 3.904788 4.578170 2.784985 0.000000 10 H 3.406434 5.320860 4.665504 2.490469 0.000000 11 H 2.152505 4.665499 5.320865 4.308121 2.474930 12 H 1.088430 2.784982 4.578184 4.993058 4.308122 13 H 3.367912 1.094137 2.713584 4.968771 6.000772 14 H 4.232076 2.713615 1.094153 3.611821 5.498882 15 S 3.808739 2.079634 2.079350 4.321581 5.614075 16 O 3.934106 2.998100 2.997847 4.428912 5.351551 17 O 5.087149 2.899323 2.899056 5.480259 7.001038 18 H 4.564892 3.706645 1.088068 2.552137 4.801883 19 H 2.732423 1.088058 3.706613 5.497261 5.899918 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498929 3.611891 0.000000 14 H 6.000773 4.968807 2.331910 0.000000 15 S 5.614137 4.321785 2.527063 2.526930 0.000000 16 O 5.351616 4.429136 3.755878 3.755763 1.444163 17 O 7.001110 5.480478 2.889505 2.889355 1.440732 18 H 5.899896 5.497271 3.769661 1.771656 2.733020 19 H 4.801916 2.552178 1.771664 3.769676 2.733311 16 17 18 19 16 O 0.000000 17 O 2.504886 0.000000 18 H 3.384307 3.394501 0.000000 19 H 3.384604 3.394805 4.747877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629712 0.7185002 0.6681443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5702840877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345307459198E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001471176 -0.000504535 0.008406393 2 6 -0.001472176 0.000499959 0.008405621 3 6 0.002614233 0.000213743 -0.004710879 4 6 -0.001918363 0.003243468 -0.001373866 5 6 -0.001918038 -0.003243536 -0.001376275 6 6 0.002615959 -0.000213475 -0.004711563 7 6 0.028308393 -0.021725020 0.029267153 8 6 0.028293617 0.021705592 0.029264119 9 1 0.000042917 0.000034961 -0.000114232 10 1 0.000166775 -0.000134431 0.000031742 11 1 0.000166666 0.000134492 0.000031354 12 1 0.000043086 -0.000035028 -0.000114412 13 1 -0.001635190 0.001566238 -0.000084507 14 1 -0.001634204 -0.001566624 -0.000084056 15 16 -0.046520815 0.000021194 -0.053773988 16 8 0.000037338 0.000003751 -0.017278667 17 8 -0.010318144 0.000001417 0.002210104 18 1 0.002298483 0.001789111 0.003002403 19 1 0.002300638 -0.001791277 0.003003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.053773988 RMS 0.013249033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284182 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44265 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725518 0.708985 -0.632868 2 6 0 -0.725422 -0.708754 -0.633042 3 6 0 -1.828952 -1.408212 -0.101109 4 6 0 -2.905437 -0.704942 0.423230 5 6 0 -2.905522 0.704599 0.423439 6 6 0 -1.829137 1.408154 -0.100723 7 6 0 0.586151 1.312968 -0.875225 8 6 0 0.586354 -1.312516 -0.875505 9 1 0 -1.819986 -2.496439 -0.086653 10 1 0 -3.754061 -1.238445 0.849270 11 1 0 -3.754203 1.237872 0.849654 12 1 0 -1.820312 2.496378 -0.085969 13 1 0 1.013576 1.174367 -1.874446 14 1 0 1.013700 -1.173654 -1.874741 15 16 0 1.682185 -0.000021 0.256496 16 8 0 1.385266 -0.000260 1.671225 17 8 0 3.053834 0.000063 -0.187471 18 1 0 0.683046 -2.364420 -0.611164 19 1 0 0.682773 2.364790 -0.610574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417739 0.000000 3 C 2.445988 1.410664 0.000000 4 C 2.804742 2.422435 1.388648 0.000000 5 C 2.422441 2.804738 2.428606 1.409541 0.000000 6 C 1.410670 2.445987 2.816367 2.428606 1.388647 7 C 1.464243 2.422031 3.719785 4.236642 3.774708 8 C 2.422054 1.464265 2.538217 3.774714 4.236650 9 H 3.430882 2.166202 1.088359 2.155840 3.418366 10 H 3.893750 3.413280 2.153622 1.089173 2.162584 11 H 3.413287 3.893746 3.407684 2.162584 1.089174 12 H 2.166205 3.430880 3.904629 3.418366 2.155840 13 H 2.186903 2.848042 4.230178 4.916278 4.567307 14 H 2.848063 2.186891 3.358788 4.567275 4.916276 15 S 2.662835 2.662733 3.799863 4.644457 4.644503 16 O 3.204260 3.204155 3.931246 4.523737 4.523788 17 O 3.870975 3.870881 5.082547 6.031823 6.031873 18 H 3.380880 2.173820 2.735804 4.086692 4.833953 19 H 2.173815 3.380856 4.561125 4.833969 4.086720 6 7 8 9 10 6 C 0.000000 7 C 2.538214 0.000000 8 C 3.719802 2.625484 0.000000 9 H 3.904629 4.574158 2.795431 0.000000 10 H 3.407684 5.321751 4.671139 2.489809 0.000000 11 H 2.153623 4.671137 5.321756 4.308474 2.476317 12 H 1.088359 2.795433 4.574174 4.992816 4.308475 13 H 3.358835 1.095603 2.713851 4.969919 5.997555 14 H 4.230201 2.713876 1.095619 3.602332 5.491447 15 S 3.799993 2.050859 2.050588 4.314516 5.606946 16 O 3.931389 2.974485 2.974240 4.426588 5.349897 17 O 5.082681 2.878573 2.878317 5.476933 6.996868 18 H 4.561133 3.688130 1.088912 2.560803 4.805061 19 H 2.735835 1.088901 3.688097 5.492708 5.899148 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 5.491491 3.602400 0.000000 14 H 5.997557 4.969956 2.348021 0.000000 15 S 5.607007 4.314716 2.523319 2.523183 0.000000 16 O 5.349962 4.426811 3.753623 3.753503 1.445551 17 O 6.996939 5.477151 2.896122 2.895968 1.441710 18 H 5.899126 5.492721 3.772022 1.767450 2.709519 19 H 4.805098 2.560851 1.767459 3.772031 2.709791 16 17 18 19 16 O 0.000000 17 O 2.497773 0.000000 18 H 3.360307 3.375045 0.000000 19 H 3.360590 3.375334 4.729210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803525 0.7205311 0.6694889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9107746680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404748136033E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324941 -0.000070799 0.008747501 2 6 -0.000326353 0.000066028 0.008746400 3 6 0.002332091 -0.000038842 -0.004491110 4 6 -0.001762891 0.002809712 -0.001690284 5 6 -0.001762525 -0.002809640 -0.001692600 6 6 0.002333950 0.000038979 -0.004491862 7 6 0.026885255 -0.020936397 0.029047167 8 6 0.026868943 0.020915041 0.029042038 9 1 0.000019919 0.000010754 -0.000133629 10 1 0.000152885 -0.000129439 0.000004167 11 1 0.000152788 0.000129520 0.000003796 12 1 0.000020103 -0.000010833 -0.000133799 13 1 -0.001344743 0.001508820 0.000246443 14 1 -0.001343912 -0.001509315 0.000246594 15 16 -0.045264108 0.000022481 -0.053166967 16 8 -0.000589243 0.000004309 -0.018039377 17 8 -0.010653718 0.000001892 0.001615182 18 1 0.002302166 0.001749167 0.003069591 19 1 0.002304333 -0.001751438 0.003070747 ------------------------------------------------------------------- Cartesian Forces: Max 0.053166967 RMS 0.012978624 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= -0.0000945806 Current lowest Hessian eigenvalue = 0.0004007492 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994223 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68692 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725445 0.709012 -0.628807 2 6 0 -0.725349 -0.708783 -0.628981 3 6 0 -1.827941 -1.408282 -0.103099 4 6 0 -2.906201 -0.703755 0.422386 5 6 0 -2.906285 0.703412 0.422594 6 6 0 -1.828126 1.408224 -0.102713 7 6 0 0.598026 1.303700 -0.862076 8 6 0 0.598221 -1.303258 -0.862358 9 1 0 -1.819936 -2.496440 -0.087442 10 1 0 -3.753279 -1.239121 0.849198 11 1 0 -3.753421 1.238549 0.849580 12 1 0 -1.820261 2.496378 -0.086759 13 1 0 1.007215 1.182369 -1.872749 14 1 0 1.007343 -1.181660 -1.873043 15 16 0 1.674596 -0.000018 0.247509 16 8 0 1.384950 -0.000259 1.664965 17 8 0 3.050162 0.000063 -0.187037 18 1 0 0.695425 -2.355128 -0.594387 19 1 0 0.695163 2.355485 -0.593790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417795 0.000000 3 C 2.444341 1.407679 0.000000 4 C 2.802965 2.421056 1.391092 0.000000 5 C 2.421062 2.802960 2.428668 1.407167 0.000000 6 C 1.407684 2.444338 2.816505 2.428668 1.391091 7 C 1.469572 2.419864 3.717016 4.237844 3.780333 8 C 2.419890 1.469593 2.544360 3.780337 4.237852 9 H 3.430148 2.164972 1.088300 2.157224 3.417505 10 H 3.891979 3.410957 2.154625 1.089186 2.161671 11 H 3.410963 3.891974 3.408927 2.161671 1.089186 12 H 2.164975 3.430145 3.904702 3.417506 2.157225 13 H 2.184850 2.850473 4.228622 4.913241 4.562180 14 H 2.850495 2.184840 3.350059 4.562150 4.913240 15 S 2.651576 2.651476 3.791293 4.637837 4.637881 16 O 3.196595 3.196491 3.928262 4.522486 4.522536 17 O 3.866908 3.866816 5.078029 6.028683 6.028732 18 H 3.377723 2.174914 2.739573 4.090546 4.833346 19 H 2.174909 3.377697 4.557716 4.833362 4.090576 6 7 8 9 10 6 C 0.000000 7 C 2.544360 0.000000 8 C 3.717035 2.606958 0.000000 9 H 3.904702 4.570302 2.805649 0.000000 10 H 3.408927 5.322428 4.676440 2.489168 0.000000 11 H 2.154626 4.676440 5.322434 4.308888 2.477670 12 H 1.088300 2.805656 4.570322 4.992819 4.308889 13 H 3.350104 1.097095 2.714131 4.971292 5.994574 14 H 4.228646 2.714150 1.097110 3.593122 5.484288 15 S 3.791420 2.022341 2.022084 4.307677 5.599932 16 O 3.928405 2.950507 2.950273 4.424155 5.348051 17 O 5.078161 2.857992 2.857747 5.473601 6.992579 18 H 4.557726 3.669900 1.089811 2.569826 4.808365 19 H 2.739607 1.089800 3.669867 5.488469 5.898478 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 5.484331 3.593188 0.000000 14 H 5.994577 4.971330 2.364029 0.000000 15 S 5.599992 4.307872 2.517723 2.517588 0.000000 16 O 5.348116 4.424377 3.749228 3.749105 1.446746 17 O 6.992650 5.473816 2.900535 2.900378 1.442571 18 H 5.898456 5.488486 3.774296 1.763316 2.685910 19 H 4.808405 2.569881 1.763324 3.774300 2.686162 16 17 18 19 16 O 0.000000 17 O 2.490551 0.000000 18 H 3.335495 3.355242 0.000000 19 H 3.335762 3.355515 4.710614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980572 0.7226448 0.6708315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2635633684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462344255174E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717923 0.000222305 0.009011476 2 6 0.000715995 -0.000227327 0.009010005 3 6 0.002063521 -0.000268274 -0.004200997 4 6 -0.001572814 0.002363257 -0.002010523 5 6 -0.001572410 -0.002363001 -0.002012761 6 6 0.002065573 0.000268226 -0.004201790 7 6 0.025004903 -0.019566939 0.028292787 8 6 0.024987326 0.019543997 0.028285463 9 1 -0.000000386 -0.000011460 -0.000156681 10 1 0.000134603 -0.000120130 -0.000031322 11 1 0.000134535 0.000120227 -0.000031691 12 1 -0.000000180 0.000011387 -0.000156841 13 1 -0.001048166 0.001449804 0.000531277 14 1 -0.001047555 -0.001450442 0.000531119 15 16 -0.043075086 0.000023521 -0.051503643 16 8 -0.001266775 0.000004809 -0.018450137 17 8 -0.010744617 0.000002375 0.000903116 18 1 0.002250733 0.001666036 0.003094990 19 1 0.002252877 -0.001668372 0.003096151 ------------------------------------------------------------------- Cartesian Forces: Max 0.051503643 RMS 0.012463985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786212 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93120 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724896 0.709156 -0.624429 2 6 0 -0.724801 -0.708929 -0.624605 3 6 0 -1.827004 -1.408457 -0.105037 4 6 0 -2.906907 -0.702720 0.421346 5 6 0 -2.906991 0.702377 0.421553 6 6 0 -1.827187 1.408399 -0.104652 7 6 0 0.609515 1.294740 -0.848735 8 6 0 0.609702 -1.294309 -0.849021 9 1 0 -1.819990 -2.496560 -0.088412 10 1 0 -3.752571 -1.239769 0.848896 11 1 0 -3.752714 1.239198 0.849276 12 1 0 -1.820314 2.496498 -0.087730 13 1 0 1.002166 1.190477 -1.869446 14 1 0 1.002297 -1.189772 -1.869741 15 16 0 1.667090 -0.000013 0.238449 16 8 0 1.384366 -0.000257 1.658300 17 8 0 3.046313 0.000064 -0.186856 18 1 0 0.707992 -2.345949 -0.576718 19 1 0 0.707742 2.346293 -0.576115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418085 0.000000 3 C 2.443091 1.405041 0.000000 4 C 2.801466 2.419842 1.393318 0.000000 5 C 2.419848 2.801461 2.428846 1.405097 0.000000 6 C 1.405046 2.443089 2.816857 2.428846 1.393318 7 C 1.474406 2.417710 3.714429 4.238888 3.785543 8 C 2.417740 1.474426 2.550309 3.785544 4.238896 9 H 3.429746 2.163924 1.088252 2.158495 3.416845 10 H 3.890477 3.408869 2.155518 1.089206 2.160916 11 H 3.408876 3.890472 3.410154 2.160916 1.089206 12 H 2.163926 3.429744 3.904999 3.416846 2.158496 13 H 2.182769 2.853032 4.227505 4.910476 4.557239 14 H 2.853055 2.182760 3.341698 4.557211 4.910477 15 S 2.639901 2.639804 3.782907 4.631274 4.631317 16 O 3.187963 3.187861 3.924957 4.520900 4.520950 17 O 3.862163 3.862072 5.073445 6.025334 6.025383 18 H 3.374776 2.176011 2.743643 4.094365 4.832901 19 H 2.176006 3.374746 4.554668 4.832917 4.094398 6 7 8 9 10 6 C 0.000000 7 C 2.550313 0.000000 8 C 3.714451 2.589049 0.000000 9 H 3.904999 4.566677 2.815553 0.000000 10 H 3.410154 5.322921 4.681381 2.488562 0.000000 11 H 2.155519 4.681385 5.322926 4.309357 2.478966 12 H 1.088252 2.815567 4.566701 4.993057 4.309359 13 H 3.341740 1.098588 2.714674 4.973016 5.991912 14 H 4.227530 2.714688 1.098603 3.584150 5.477432 15 S 3.783030 1.994197 1.993957 4.301083 5.593064 16 O 3.925097 2.926198 2.925976 4.421587 5.345994 17 O 5.073576 2.837650 2.837418 5.470259 6.988190 18 H 4.554680 3.652165 1.090760 2.579112 4.811718 19 H 2.743681 1.090749 3.652132 5.484570 5.897871 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477473 3.584215 0.000000 14 H 5.991917 4.973055 2.380249 0.000000 15 S 5.593123 4.301272 2.510500 2.510367 0.000000 16 O 5.346060 4.421807 3.742848 3.742726 1.447725 17 O 6.988261 5.470472 2.902882 2.902725 1.443309 18 H 5.897849 5.484590 3.776770 1.759338 2.662289 19 H 4.811763 2.579176 1.759346 3.776769 2.662520 16 17 18 19 16 O 0.000000 17 O 2.483278 0.000000 18 H 3.309843 3.335194 0.000000 19 H 3.310094 3.335450 4.692242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160429 0.7248448 0.6721673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6276855740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517121320977E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621949 0.000400331 0.009198247 2 6 0.001619473 -0.000405649 0.009196340 3 6 0.001822396 -0.000463754 -0.003857484 4 6 -0.001361641 0.001930163 -0.002326544 5 6 -0.001361140 -0.001929722 -0.002328744 6 6 0.001824717 0.000463537 -0.003858314 7 6 0.022747215 -0.017662819 0.027041715 8 6 0.022728753 0.017638757 0.027032220 9 1 -0.000017251 -0.000030600 -0.000182426 10 1 0.000112471 -0.000107287 -0.000074332 11 1 0.000112419 0.000107417 -0.000074698 12 1 -0.000017019 0.000030515 -0.000182576 13 1 -0.000766484 0.001399690 0.000759157 14 1 -0.000766131 -0.001400474 0.000758682 15 16 -0.040033090 0.000024126 -0.048859917 16 8 -0.001974656 0.000005255 -0.018491718 17 8 -0.010585792 0.000002877 0.000088622 18 1 0.002145863 0.001543121 0.003080312 19 1 0.002147947 -0.001545484 0.003081458 ------------------------------------------------------------------- Cartesian Forces: Max 0.048859917 RMS 0.011727852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652125 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17546 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723878 0.709380 -0.619661 2 6 0 -0.723785 -0.709156 -0.619838 3 6 0 -1.826115 -1.408737 -0.106927 4 6 0 -2.907552 -0.701826 0.420070 5 6 0 -2.907636 0.701484 0.420276 6 6 0 -1.826297 1.408678 -0.106542 7 6 0 0.620589 1.286237 -0.835197 8 6 0 0.620766 -1.285819 -0.835488 9 1 0 -1.820140 -2.496794 -0.089615 10 1 0 -3.751959 -1.240376 0.848286 11 1 0 -3.752102 1.239805 0.848664 12 1 0 -1.820462 2.496732 -0.088933 13 1 0 0.998372 1.198918 -1.864655 14 1 0 0.998504 -1.198218 -1.864954 15 16 0 1.659706 -0.000009 0.229334 16 8 0 1.383465 -0.000255 1.651212 17 8 0 3.042297 0.000065 -0.186995 18 1 0 0.720663 -2.336977 -0.557985 19 1 0 0.720426 2.337306 -0.557375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418536 0.000000 3 C 2.442180 1.402720 0.000000 4 C 2.800175 2.418740 1.395333 0.000000 5 C 2.418746 2.800169 2.429128 1.403311 0.000000 6 C 1.402725 2.442177 2.817415 2.429128 1.395333 7 C 1.478787 2.415639 3.712091 4.239796 3.790319 8 C 2.415671 1.478804 2.556000 3.790317 4.239804 9 H 3.429620 2.163049 1.088212 2.159665 3.416375 10 H 3.889177 3.406967 2.156306 1.089233 2.160299 11 H 3.406974 3.889171 3.411356 2.160299 1.089233 12 H 2.163052 3.429617 3.905514 3.416376 2.159666 13 H 2.180780 2.855896 4.226961 4.908059 4.552499 14 H 2.855921 2.180774 3.333684 4.552473 4.908062 15 S 2.627831 2.627738 3.774723 4.624800 4.624842 16 O 3.178261 3.178161 3.921259 4.518931 4.518981 17 O 3.856735 3.856646 5.068784 6.021784 6.021833 18 H 3.372060 2.177167 2.747938 4.098079 4.832576 19 H 2.177162 3.372028 4.551989 4.832592 4.098115 6 7 8 9 10 6 C 0.000000 7 C 2.556008 0.000000 8 C 3.712114 2.572056 0.000000 9 H 3.905514 4.563373 2.825032 0.000000 10 H 3.411357 5.323257 4.685924 2.488006 0.000000 11 H 2.156307 4.685933 5.323262 4.309875 2.480181 12 H 1.088211 2.825054 4.563400 4.993526 4.309876 13 H 3.333724 1.100059 2.715822 4.975246 5.989646 14 H 4.226987 2.715831 1.100072 3.575315 5.470864 15 S 3.774841 1.966575 1.966355 4.294763 5.586388 16 O 3.921398 2.901598 2.901390 4.418853 5.343704 17 O 5.068912 2.817637 2.817420 5.466908 6.983725 18 H 4.552004 3.635181 1.091751 2.588550 4.815027 19 H 2.747981 1.091740 3.635149 5.481040 5.897281 11 12 13 14 15 11 H 0.000000 12 H 2.488009 0.000000 13 H 5.470903 3.575378 0.000000 14 H 5.989652 4.975286 2.397136 0.000000 15 S 5.586445 4.294947 2.501914 2.501786 0.000000 16 O 5.343770 4.419071 3.734653 3.734532 1.448464 17 O 6.983796 5.467118 2.903346 2.903191 1.443914 18 H 5.897259 5.481064 3.779823 1.755600 2.638767 19 H 4.815076 2.588622 1.755608 3.779817 2.638976 16 17 18 19 16 O 0.000000 17 O 2.476031 0.000000 18 H 3.283310 3.315024 0.000000 19 H 3.283544 3.315261 4.674282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342491 0.7271358 0.6734890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0018325451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000195 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568207234719E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002366344 0.000491184 0.009300921 2 6 0.002363293 -0.000496846 0.009298556 3 6 0.001615077 -0.000618535 -0.003472308 4 6 -0.001142583 0.001528554 -0.002630311 5 6 -0.001141982 -0.001527893 -0.002632499 6 6 0.001617739 0.000618101 -0.003473133 7 6 0.020177593 -0.015277587 0.025329004 8 6 0.020158697 0.015252999 0.025317519 9 1 -0.000030446 -0.000046067 -0.000209507 10 1 0.000086752 -0.000091712 -0.000124481 11 1 0.000086733 0.000091873 -0.000124860 12 1 -0.000030179 0.000045988 -0.000209645 13 1 -0.000516246 0.001365571 0.000924861 14 1 -0.000516167 -0.001366504 0.000924101 15 16 -0.036212378 0.000024217 -0.045314472 16 8 -0.002690336 0.000005622 -0.018145323 17 8 -0.010173174 0.000003375 -0.000812035 18 1 0.001989640 0.001384388 0.003026242 19 1 0.001991624 -0.001386727 0.003027370 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314472 RMS 0.010792773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592339 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41972 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722387 0.709660 -0.614407 2 6 0 -0.722296 -0.709439 -0.614585 3 6 0 -1.825250 -1.409118 -0.108769 4 6 0 -2.908137 -0.701063 0.418506 5 6 0 -2.908220 0.700721 0.418710 6 6 0 -1.825431 1.409059 -0.108385 7 6 0 0.631196 1.278386 -0.821454 8 6 0 0.631363 -1.277981 -0.821753 9 1 0 -1.820380 -2.497142 -0.091114 10 1 0 -3.751474 -1.240929 0.847257 11 1 0 -3.751616 1.240360 0.847632 12 1 0 -1.820700 2.497079 -0.090434 13 1 0 0.995739 1.208009 -1.858475 14 1 0 0.995870 -1.207315 -1.858779 15 16 0 1.652501 -0.000003 0.220185 16 8 0 1.382176 -0.000252 1.643679 17 8 0 3.038126 0.000067 -0.187543 18 1 0 0.733328 -2.328330 -0.537960 19 1 0 0.733104 2.328643 -0.537342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419099 0.000000 3 C 2.441556 1.400681 0.000000 4 C 2.799027 2.417694 1.397141 0.000000 5 C 2.417701 2.799021 2.429502 1.401785 0.000000 6 C 1.400686 2.441553 2.818177 2.429503 1.397142 7 C 1.482736 2.413749 3.710084 4.240589 3.794624 8 C 2.413783 1.482751 2.561345 3.794619 4.240597 9 H 3.429723 2.162335 1.088178 2.160746 3.416086 10 H 3.888010 3.405199 2.156991 1.089266 2.159799 11 H 3.405206 3.888004 3.412524 2.159799 1.089266 12 H 2.162338 3.429720 3.906242 3.416087 2.160747 13 H 2.178994 2.859286 4.227151 4.906062 4.547946 14 H 2.859312 2.178990 3.325956 4.547921 4.906066 15 S 2.615389 2.615301 3.766771 4.618466 4.618506 16 O 3.167351 3.167255 3.917085 4.516522 4.516571 17 O 3.850610 3.850524 5.064033 6.018050 6.018097 18 H 3.369619 2.178421 2.752358 4.101595 4.832312 19 H 2.178417 3.369584 4.549693 4.832328 4.101634 6 7 8 9 10 6 C 0.000000 7 C 2.561359 0.000000 8 C 3.710109 2.556367 0.000000 9 H 3.906242 4.560507 2.833942 0.000000 10 H 3.412525 5.323470 4.690013 2.487516 0.000000 11 H 2.156993 4.690026 5.323475 4.310433 2.481288 12 H 1.088178 2.833972 4.560539 4.994220 4.310435 13 H 3.325994 1.101479 2.718034 4.978176 5.987847 14 H 4.227178 2.718040 1.101492 3.566449 5.464526 15 S 3.766885 1.939679 1.939480 4.288765 5.579969 16 O 3.917222 2.876763 2.876572 4.415918 5.341154 17 O 5.064159 2.798080 2.797881 5.463555 6.979223 18 H 4.549709 3.619281 1.092780 2.597998 4.818165 19 H 2.752406 1.092770 3.619251 5.477919 5.896642 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 5.464563 3.566511 0.000000 14 H 5.987855 4.978217 2.415324 0.000000 15 S 5.580024 4.288942 2.492279 2.492159 0.000000 16 O 5.341220 4.416132 3.724823 3.724707 1.448934 17 O 6.979292 5.463761 2.902151 2.902001 1.444369 18 H 5.896620 5.477947 3.783954 1.752189 2.615486 19 H 4.818218 2.598078 1.752196 3.783946 2.615671 16 17 18 19 16 O 0.000000 17 O 2.468916 0.000000 18 H 3.255840 3.294893 0.000000 19 H 3.256056 3.295111 4.656973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525848 0.7295236 0.6747856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3840597624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614840344081E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002938489 0.000520566 0.009306505 2 6 0.002934912 -0.000526592 0.009303666 3 6 0.001442148 -0.000728541 -0.003053404 4 6 -0.000929577 0.001170343 -0.002913272 5 6 -0.000928820 -0.001169456 -0.002915482 6 6 0.001445219 0.000727894 -0.003054200 7 6 0.017359696 -0.012482401 0.023195795 8 6 0.017340954 0.012458029 0.023182679 9 1 -0.000040074 -0.000057458 -0.000236118 10 1 0.000057452 -0.000074222 -0.000181264 11 1 0.000057457 0.000074428 -0.000181658 12 1 -0.000039765 0.000057372 -0.000236246 13 1 -0.000310091 0.001351050 0.001027300 14 1 -0.000310275 -0.001352104 0.001026294 15 16 -0.031697784 0.000023593 -0.040963196 16 8 -0.003386856 0.000005895 -0.017393807 17 8 -0.009504319 0.000003865 -0.001779275 18 1 0.001784695 0.001194873 0.002932297 19 1 0.001786537 -0.001197134 0.002933386 ------------------------------------------------------------------- Cartesian Forces: Max 0.040963196 RMS 0.009686042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615942 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66396 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720406 0.709980 -0.608545 2 6 0 -0.720317 -0.709763 -0.608724 3 6 0 -1.824380 -1.409601 -0.110561 4 6 0 -2.908664 -0.700419 0.416580 5 6 0 -2.908747 0.700077 0.416783 6 6 0 -1.824559 1.409542 -0.110177 7 6 0 0.641253 1.271448 -0.807505 8 6 0 0.641408 -1.271058 -0.807813 9 1 0 -1.820710 -2.497602 -0.092989 10 1 0 -3.751164 -1.241413 0.845651 11 1 0 -3.751307 1.240845 0.846022 12 1 0 -1.821027 2.497538 -0.092309 13 1 0 0.994131 1.218181 -1.850982 14 1 0 0.994259 -1.217495 -1.851295 15 16 0 1.645561 0.000002 0.211038 16 8 0 1.380410 -0.000250 1.635682 17 8 0 3.033825 0.000069 -0.188630 18 1 0 0.745817 -2.320170 -0.516353 19 1 0 0.745606 2.320467 -0.515727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419743 0.000000 3 C 2.441182 1.398891 0.000000 4 C 2.797959 2.416650 1.398745 0.000000 5 C 2.416657 2.797953 2.429956 1.400496 0.000000 6 C 1.398896 2.441178 2.819143 2.429957 1.398746 7 C 1.486253 2.412174 3.708518 4.241291 3.798401 8 C 2.412210 1.486265 2.566217 3.798392 4.241298 9 H 3.430022 2.161762 1.088149 2.161752 3.415969 10 H 3.886915 3.403512 2.157573 1.089304 2.159393 11 H 3.403519 3.886909 3.413643 2.159392 1.089304 12 H 2.161766 3.430019 3.907183 3.415970 2.161753 13 H 2.177511 2.863477 4.228275 4.904556 4.543528 14 H 2.863506 2.177509 3.318402 4.543505 4.904561 15 S 2.602611 2.602529 3.759109 4.612353 4.612392 16 O 3.155061 3.154968 3.912329 4.513602 4.513650 17 O 3.843768 3.843686 5.059192 6.014162 6.014208 18 H 3.367510 2.179792 2.756759 4.104777 4.832026 19 H 2.179788 3.367473 4.547791 4.832043 4.104819 6 7 8 9 10 6 C 0.000000 7 C 2.566236 0.000000 8 C 3.708545 2.542506 0.000000 9 H 3.907184 4.558238 2.842078 0.000000 10 H 3.413645 5.323600 4.693560 2.487109 0.000000 11 H 2.157576 4.693578 5.323605 4.311025 2.482258 12 H 1.088149 2.842117 4.558273 4.995141 4.311027 13 H 3.318438 1.102816 2.721934 4.982059 5.986589 14 H 4.228303 2.721938 1.102827 3.557298 5.458308 15 S 3.759217 1.913802 1.913628 4.283164 5.573911 16 O 3.912462 2.851794 2.851622 4.412736 5.338323 17 O 5.059315 2.779175 2.778995 5.460222 6.974747 18 H 4.547809 3.604917 1.093840 2.607255 4.820955 19 H 2.756811 1.093831 3.604889 5.475261 5.895870 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.458344 3.557359 0.000000 14 H 5.986598 4.982102 2.435676 0.000000 15 S 5.573964 4.283333 2.481985 2.481876 0.000000 16 O 5.338389 4.412947 3.713571 3.713463 1.449109 17 O 6.974815 5.460423 2.899580 2.899439 1.444650 18 H 5.895848 5.475292 3.789832 1.749196 2.592650 19 H 4.821013 2.607344 1.749202 3.789822 2.592810 16 17 18 19 16 O 0.000000 17 O 2.462092 0.000000 18 H 3.227382 3.275041 0.000000 19 H 3.227578 3.275238 4.640638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709049 0.7320126 0.6760396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7712092776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656405755092E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003329388 0.000509506 0.009196137 2 6 0.003325370 -0.000515894 0.009192858 3 6 0.001299250 -0.000791351 -0.002606465 4 6 -0.000738096 0.000862872 -0.003165815 5 6 -0.000737167 -0.000861734 -0.003168063 6 6 0.001302774 0.000790460 -0.002607175 7 6 0.014370231 -0.009381871 0.020701141 8 6 0.014352345 0.009358611 0.020686981 9 1 -0.000046405 -0.000064419 -0.000259818 10 1 0.000024327 -0.000055720 -0.000243789 11 1 0.000024366 0.000055973 -0.000244207 12 1 -0.000046042 0.000064334 -0.000259932 13 1 -0.000157065 0.001355614 0.001068736 14 1 -0.000157472 -0.001356741 0.001067551 15 16 -0.026606926 0.000022107 -0.035939685 16 8 -0.004029131 0.000006051 -0.016226235 17 8 -0.008581353 0.000004322 -0.002787094 18 1 0.001534976 0.000981848 0.002796917 19 1 0.001536633 -0.000983969 0.002797959 ------------------------------------------------------------------- Cartesian Forces: Max 0.035939685 RMS 0.008446218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738274 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90817 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717904 0.710331 -0.601924 2 6 0 -0.717818 -0.710119 -0.602106 3 6 0 -1.823476 -1.410186 -0.112289 4 6 0 -2.909145 -0.699881 0.414192 5 6 0 -2.909227 0.699540 0.414394 6 6 0 -1.823652 1.410126 -0.111905 7 6 0 0.650621 1.265782 -0.793367 8 6 0 0.650763 -1.265409 -0.793685 9 1 0 -1.821132 -2.498175 -0.095328 10 1 0 -3.751113 -1.241809 0.843235 11 1 0 -3.751255 1.241244 0.843604 12 1 0 -1.821446 2.498111 -0.094650 13 1 0 0.993348 1.230007 -1.842238 14 1 0 0.993472 -1.229331 -1.842561 15 16 0 1.639023 0.000008 0.201951 16 8 0 1.378049 -0.000246 1.627225 17 8 0 3.029445 0.000071 -0.190438 18 1 0 0.757859 -2.312727 -0.492826 19 1 0 0.757661 2.313006 -0.492191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420450 0.000000 3 C 2.441030 1.397318 0.000000 4 C 2.796914 2.415550 1.400140 0.000000 5 C 2.415557 2.796906 2.430472 1.399421 0.000000 6 C 1.397323 2.441025 2.820312 2.430474 1.400142 7 C 1.489307 2.411097 3.707537 4.241929 3.801557 8 C 2.411135 1.489317 2.570433 3.801544 4.241935 9 H 3.430490 2.161313 1.088124 2.162694 3.416014 10 H 3.885832 3.401851 2.158046 1.089346 2.159054 11 H 3.401858 3.885825 3.414695 2.159052 1.089346 12 H 2.161317 3.430487 3.908337 3.416015 2.162695 13 H 2.176424 2.868815 4.230584 4.903610 4.539149 14 H 2.868846 2.176424 3.310853 4.539127 4.903616 15 S 2.589571 2.589495 3.751839 4.606596 4.606632 16 O 3.141185 3.141098 3.906866 4.510097 4.510145 17 O 3.836198 3.836121 5.054283 6.010189 6.010234 18 H 3.365807 2.181265 2.760920 4.107417 4.831596 19 H 2.181261 3.365769 4.546291 4.831613 4.107462 6 7 8 9 10 6 C 0.000000 7 C 2.570458 0.000000 8 C 3.707566 2.531191 0.000000 9 H 3.908338 4.556775 2.849155 0.000000 10 H 3.414698 5.323696 4.696444 2.486802 0.000000 11 H 2.158048 4.696466 5.323701 4.311638 2.483053 12 H 1.088124 2.849203 4.556814 4.996286 4.311640 13 H 3.310888 1.104025 2.728356 4.987217 5.985946 14 H 4.230613 2.728359 1.104034 3.547504 5.452040 15 S 3.751941 1.889387 1.889240 4.278080 5.568386 16 O 3.906996 2.826880 2.826728 4.409263 5.335206 17 O 5.054402 2.761223 2.761064 5.456957 6.970418 18 H 4.546310 3.592708 1.094925 2.616026 4.823148 19 H 2.760976 1.094917 3.592684 5.473129 5.894838 11 12 13 14 15 11 H 0.000000 12 H 2.486805 0.000000 13 H 5.452075 3.547565 0.000000 14 H 5.985955 4.987262 2.459338 0.000000 15 S 5.568437 4.278240 2.471538 2.471444 0.000000 16 O 5.335272 4.409469 3.701174 3.701076 1.448970 17 O 6.970484 5.457153 2.896010 2.895881 1.444729 18 H 5.894816 5.473163 3.798332 1.746724 2.570585 19 H 4.823210 2.616123 1.746729 3.798323 2.570718 16 17 18 19 16 O 0.000000 17 O 2.455811 0.000000 18 H 3.197940 3.255853 0.000000 19 H 3.198116 3.256029 4.625733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889689 0.7346008 0.6772217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1578497918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692505109787E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003531164 0.000473672 0.008946022 2 6 0.003526861 -0.000480364 0.008942389 3 6 0.001177503 -0.000805449 -0.002137183 4 6 -0.000586663 0.000609890 -0.003376473 5 6 -0.000585528 -0.000608499 -0.003378761 6 6 0.001181488 0.000804324 -0.002137756 7 6 0.011316755 -0.006137765 0.017939058 8 6 0.011300538 0.006116626 0.017924657 9 1 -0.000049726 -0.000066656 -0.000277264 10 1 -0.000012853 -0.000037222 -0.000310432 11 1 -0.000012783 0.000037531 -0.000310872 12 1 -0.000049302 0.000066566 -0.000277359 13 1 -0.000062167 0.001373522 0.001054918 14 1 -0.000062731 -0.001374650 0.001053631 15 16 -0.021122286 0.000019607 -0.030444099 16 8 -0.004568433 0.000006061 -0.014650016 17 8 -0.007418984 0.000004720 -0.003797646 18 1 0.001247860 0.000756311 0.002618105 19 1 0.001249286 -0.000758225 0.002619082 ------------------------------------------------------------------- Cartesian Forces: Max 0.030444099 RMS 0.007131697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001978805 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15230 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714852 0.710707 -0.594386 2 6 0 -0.714770 -0.710501 -0.594571 3 6 0 -1.822510 -1.410870 -0.113918 4 6 0 -2.909610 -0.699439 0.411211 5 6 0 -2.909691 0.699099 0.411411 6 6 0 -1.822682 1.410809 -0.113535 7 6 0 0.659081 1.261857 -0.779106 8 6 0 0.659211 -1.261501 -0.779437 9 1 0 -1.821653 -2.498856 -0.098220 10 1 0 -3.751457 -1.242093 0.839686 11 1 0 -3.751598 1.241531 0.840050 12 1 0 -1.821962 2.498791 -0.097542 13 1 0 0.993095 1.244191 -1.832314 14 1 0 0.993213 -1.243526 -1.832649 15 16 0 1.633101 0.000014 0.193030 16 8 0 1.374962 -0.000242 1.618372 17 8 0 3.025090 0.000075 -0.193216 18 1 0 0.769007 -2.306314 -0.467067 19 1 0 0.768823 2.306574 -0.466423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421208 0.000000 3 C 2.441075 1.395934 0.000000 4 C 2.795836 2.414341 1.401314 0.000000 5 C 2.414348 2.795827 2.431029 1.398538 0.000000 6 C 1.395940 2.441070 2.821679 2.431032 1.401316 7 C 1.491839 2.410751 3.707323 4.242534 3.803967 8 C 2.410788 1.491845 2.573746 3.803950 4.242539 9 H 3.431105 2.160964 1.088100 2.163579 3.416207 10 H 3.884708 3.400169 2.158398 1.089390 2.158753 11 H 3.400177 3.884700 3.415650 2.158752 1.089390 12 H 2.160969 3.431102 3.909695 3.416208 2.163579 13 H 2.175811 2.875696 4.234367 4.903285 4.534662 14 H 2.875728 2.175812 3.303080 4.534641 4.903290 15 S 2.576430 2.576363 3.745138 4.601419 4.601453 16 O 3.125551 3.125470 3.900580 4.505959 4.506005 17 O 3.827937 3.827866 5.049384 6.006272 6.006316 18 H 3.364590 2.182767 2.764506 4.109214 4.830844 19 H 2.182764 3.364552 4.545180 4.830861 4.109262 6 7 8 9 10 6 C 0.000000 7 C 2.573776 0.000000 8 C 3.707352 2.523359 0.000000 9 H 3.909695 4.556382 2.854783 0.000000 10 H 3.415654 5.323824 4.698503 2.486618 0.000000 11 H 2.158401 4.698529 5.323828 4.312254 2.483624 12 H 1.088099 2.854839 4.556423 4.997647 4.312256 13 H 3.303114 1.105044 2.738343 4.994025 5.985980 14 H 4.234397 2.738347 1.105051 3.536603 5.445482 15 S 3.745232 1.867087 1.866969 4.273698 5.563673 16 O 3.900704 2.802371 2.802242 4.405463 5.331858 17 O 5.049496 2.744697 2.744560 5.453860 6.966452 18 H 4.545200 3.583476 1.096021 2.623859 4.824393 19 H 2.764566 1.096014 3.583456 5.471590 5.893377 11 12 13 14 15 11 H 0.000000 12 H 2.486620 0.000000 13 H 5.445516 3.536664 0.000000 14 H 5.985989 4.994070 2.487718 0.000000 15 S 5.563720 4.273848 2.461626 2.461549 0.000000 16 O 5.331923 4.405661 3.688044 3.687959 1.448529 17 O 6.966516 5.454048 2.891967 2.891853 1.444583 18 H 5.893355 5.471626 3.810538 1.744878 2.549810 19 H 4.824458 2.623963 1.744882 3.810530 2.549917 16 17 18 19 16 O 0.000000 17 O 2.450464 0.000000 18 H 3.167681 3.237952 0.000000 19 H 3.167835 3.238105 4.612888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063837 0.7372673 0.6782841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5346022755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723060174125E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003537894 0.000423080 0.008531427 2 6 0.003533535 -0.000429949 0.008527609 3 6 0.001063479 -0.000770589 -0.001654737 4 6 -0.000497392 0.000412029 -0.003531849 5 6 -0.000496055 -0.000410387 -0.003534144 6 6 0.001067867 0.000769248 -0.001655108 7 6 0.008357410 -0.002995571 0.015059913 8 6 0.008343678 0.002977534 0.015046239 9 1 -0.000050198 -0.000063961 -0.000283965 10 1 -0.000053888 -0.000019969 -0.000378105 11 1 -0.000053786 0.000020334 -0.000378563 12 1 -0.000049707 0.000063867 -0.000284034 13 1 -0.000024638 0.001392112 0.000995943 14 1 -0.000025267 -0.001393148 0.000994648 15 16 -0.015533055 0.000016108 -0.024778043 16 8 -0.004936251 0.000005894 -0.012715507 17 8 -0.006060377 0.000005017 -0.004753461 18 1 0.000937799 0.000535051 0.002395420 19 1 0.000938953 -0.000536700 0.002396317 ------------------------------------------------------------------- Cartesian Forces: Max 0.024778043 RMS 0.005829208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002349999 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39632 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711263 0.711102 -0.585826 2 6 0 -0.711185 -0.710903 -0.586016 3 6 0 -1.821470 -1.411636 -0.115379 4 6 0 -2.910122 -0.699082 0.407491 5 6 0 -2.910202 0.698745 0.407688 6 6 0 -1.821638 1.411573 -0.114996 7 6 0 0.666337 1.260190 -0.764880 8 6 0 0.666454 -1.259851 -0.765224 9 1 0 -1.822271 -2.499624 -0.101691 10 1 0 -3.752401 -1.242239 0.834591 11 1 0 -3.752541 1.241682 0.834949 12 1 0 -1.822574 2.499557 -0.101014 13 1 0 0.992952 1.261424 -1.821347 14 1 0 0.993062 -1.260771 -1.821698 15 16 0 1.628099 0.000019 0.184458 16 8 0 1.371050 -0.000238 1.609311 17 8 0 3.020949 0.000079 -0.197262 18 1 0 0.778602 -2.301308 -0.438985 19 1 0 0.778430 2.301549 -0.438330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422004 0.000000 3 C 2.441289 1.394725 0.000000 4 C 2.794688 2.412990 1.402244 0.000000 5 C 2.412997 2.794678 2.431593 1.397828 0.000000 6 C 1.394730 2.441284 2.823209 2.431596 1.402246 7 C 1.493767 2.411383 3.708057 4.243143 3.805492 8 C 2.411419 1.493770 2.575869 3.805472 4.243146 9 H 3.431834 2.160695 1.088075 2.164402 3.416522 10 H 3.883509 3.398446 2.158618 1.089434 2.158464 11 H 3.398454 3.883500 3.416468 2.158462 1.089435 12 H 2.160700 3.431831 3.911219 3.416524 2.164402 13 H 2.175711 2.884476 4.239876 4.903600 4.529881 14 H 2.884508 2.175713 3.294826 4.529860 4.903605 15 S 2.563512 2.563453 3.739278 4.597166 4.597197 16 O 3.108160 3.108087 3.893428 4.501243 4.501288 17 O 3.819155 3.819090 5.044667 6.002679 6.002720 18 H 3.363907 2.184141 2.767059 4.109785 4.829539 19 H 2.184139 3.363871 4.544394 4.829557 4.109834 6 7 8 9 10 6 C 0.000000 7 C 2.575904 0.000000 8 C 3.708086 2.520041 0.000000 9 H 3.911220 4.557323 2.858507 0.000000 10 H 3.416472 5.324069 4.699574 2.486573 0.000000 11 H 2.158622 4.699604 5.324071 4.312842 2.483921 12 H 1.088074 2.858570 4.557365 4.999181 4.312845 13 H 3.294859 1.105803 2.752967 5.002817 5.986712 14 H 4.239905 2.752973 1.105808 3.524100 5.438349 15 S 3.739363 1.847772 1.847682 4.270263 5.560185 16 O 3.893546 2.778864 2.778758 4.401336 5.328462 17 O 5.044773 2.730251 2.730138 5.451094 6.963214 18 H 4.544414 3.578139 1.097106 2.630140 4.824273 19 H 2.767120 1.097100 3.578123 5.470670 5.891281 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 5.438382 3.524160 0.000000 14 H 5.986718 5.002862 2.522195 0.000000 15 S 5.560229 4.270401 2.453123 2.453065 0.000000 16 O 5.328526 4.401525 3.674801 3.674730 1.447853 17 O 6.963276 5.451272 2.888151 2.888055 1.444210 18 H 5.891260 5.470708 3.827522 1.743733 2.531093 19 H 4.824340 2.630249 1.743736 3.827519 2.531174 16 17 18 19 16 O 0.000000 17 O 2.446604 0.000000 18 H 3.137106 3.222255 0.000000 19 H 3.137237 3.222386 4.602857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225686 0.7399507 0.6791545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8865925049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748416133923E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003352572 0.000363161 0.007938800 2 6 0.003348433 -0.000369994 0.007935062 3 6 0.000940347 -0.000689869 -0.001176794 4 6 -0.000493432 0.000266713 -0.003618656 5 6 -0.000491929 -0.000264842 -0.003620879 6 6 0.000944983 0.000688368 -0.001176907 7 6 0.005706423 -0.000287197 0.012282237 8 6 0.005695795 0.000272942 0.012270244 9 1 -0.000047797 -0.000056490 -0.000274656 10 1 -0.000097339 -0.000005416 -0.000441464 11 1 -0.000097209 0.000005832 -0.000441925 12 1 -0.000047243 0.000056394 -0.000274692 13 1 -0.000034835 0.001391194 0.000907158 14 1 -0.000035427 -0.001392041 0.000905946 15 16 -0.010260837 0.000011916 -0.019358407 16 8 -0.005044447 0.000005525 -0.010552517 17 8 -0.004600415 0.000005156 -0.005571861 18 1 0.000630753 0.000340994 0.002134250 19 1 0.000631605 -0.000342346 0.002135058 ------------------------------------------------------------------- Cartesian Forces: Max 0.019358407 RMS 0.004650773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842047 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64019 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707250 0.711498 -0.576306 2 6 0 -0.707177 -0.711307 -0.576500 3 6 0 -1.820382 -1.412440 -0.116565 4 6 0 -2.910803 -0.698802 0.402922 5 6 0 -2.910881 0.698467 0.403116 6 6 0 -1.820544 1.412376 -0.116182 7 6 0 0.672098 1.261108 -0.750943 8 6 0 0.672203 -1.260785 -0.751300 9 1 0 -1.822967 -2.500430 -0.105605 10 1 0 -3.754206 -1.242235 0.827552 11 1 0 -3.754344 1.241684 0.827903 12 1 0 -1.823261 2.500362 -0.104928 13 1 0 0.992419 1.282003 -1.809592 14 1 0 0.992521 -1.281360 -1.809960 15 16 0 1.624358 0.000024 0.176485 16 8 0 1.366369 -0.000233 1.600393 17 8 0 3.017299 0.000083 -0.202834 18 1 0 0.785908 -2.297994 -0.408983 19 1 0 0.785746 2.298218 -0.408317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422804 0.000000 3 C 2.441626 1.393683 0.000000 4 C 2.793471 2.411512 1.402913 0.000000 5 C 2.411519 2.793460 2.432116 1.397269 0.000000 6 C 1.393688 2.441620 2.824817 2.432120 1.402916 7 C 1.495049 2.413141 3.709819 4.243799 3.806068 8 C 2.413174 1.495049 2.576600 3.806046 4.243800 9 H 3.432618 2.160484 1.088048 2.165145 3.416914 10 H 3.882245 3.396709 2.158704 1.089476 2.158163 11 H 3.396716 3.882234 3.417105 2.158161 1.089476 12 H 2.160489 3.432614 3.912821 3.416915 2.165145 13 H 2.176085 2.895242 4.247142 4.904482 4.524637 14 H 2.895273 2.176088 3.285908 4.524617 4.904484 15 S 2.551331 2.551281 3.734591 4.594271 4.594299 16 O 3.089413 3.089350 3.885570 4.496236 4.496278 17 O 3.810230 3.810174 5.040419 5.999814 5.999852 18 H 3.363712 2.185164 2.768115 4.108805 4.827477 19 H 2.185163 3.363680 4.543788 4.827495 4.108854 6 7 8 9 10 6 C 0.000000 7 C 2.576638 0.000000 8 C 3.709845 2.521893 0.000000 9 H 3.912821 4.559713 2.859985 0.000000 10 H 3.417110 5.324522 4.699597 2.486669 0.000000 11 H 2.158707 4.699629 5.324523 4.313360 2.483919 12 H 1.088048 2.860052 4.559755 5.000793 4.313363 13 H 3.285939 1.106246 2.772776 5.013658 5.988051 14 H 4.247167 2.772785 1.106249 3.509691 5.430416 15 S 3.734668 1.832282 1.832218 4.268009 5.558421 16 O 3.885680 2.757131 2.757049 4.396962 5.325424 17 O 5.040516 2.718561 2.718470 5.448871 6.961201 18 H 4.543806 3.577304 1.098141 2.634245 4.822477 19 H 2.768177 1.098136 3.577293 5.470287 5.888407 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 5.430447 3.509748 0.000000 14 H 5.988054 5.013700 2.563363 0.000000 15 S 5.558462 4.268134 2.446901 2.446861 0.000000 16 O 5.325485 4.397139 3.662235 3.662179 1.447091 17 O 6.961259 5.449036 2.885330 2.885252 1.443664 18 H 5.888387 5.470323 3.849770 1.743264 2.515285 19 H 4.822543 2.634355 1.743266 3.849771 2.515345 16 17 18 19 16 O 0.000000 17 O 2.444831 0.000000 18 H 3.107127 3.209792 0.000000 19 H 3.107236 3.209902 4.596212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368802 0.7425309 0.6797441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1951947286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769334518615E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003001588 0.000297591 0.007187341 2 6 0.002997951 -0.000304113 0.007184000 3 6 0.000792275 -0.000573488 -0.000732022 4 6 -0.000588765 0.000167472 -0.003630287 5 6 -0.000587181 -0.000165420 -0.003632308 6 6 0.000796907 0.000571926 -0.000731853 7 6 0.003584305 0.001653770 0.009853069 8 6 0.003576928 -0.001664184 0.009843402 9 1 -0.000042583 -0.000045374 -0.000245438 10 1 -0.000139759 0.000005094 -0.000493137 11 1 -0.000139608 -0.000004645 -0.000493575 12 1 -0.000041988 0.000045281 -0.000245433 13 1 -0.000072304 0.001348102 0.000807406 14 1 -0.000072775 -0.001348701 0.000806343 15 16 -0.005789255 0.000007706 -0.014637883 16 8 -0.004808194 0.000004963 -0.008384366 17 8 -0.003194544 0.000005090 -0.006157531 18 1 0.000363224 0.000196838 0.001850780 19 1 0.000363780 -0.000197907 0.001851492 ------------------------------------------------------------------- Cartesian Forces: Max 0.014637883 RMS 0.003696361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448511 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88396 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703051 0.711870 -0.566100 2 6 0 -0.702983 -0.711688 -0.566298 3 6 0 -1.819326 -1.413219 -0.117364 4 6 0 -2.911838 -0.698584 0.397475 5 6 0 -2.911914 0.698253 0.397666 6 6 0 -1.819481 1.413152 -0.116981 7 6 0 0.676278 1.264426 -0.737513 8 6 0 0.676374 -1.264115 -0.737883 9 1 0 -1.823692 -2.501202 -0.109593 10 1 0 -3.757115 -1.242097 0.818352 11 1 0 -3.757250 1.241555 0.818695 12 1 0 -1.823975 2.501132 -0.108916 13 1 0 0.991095 1.305435 -1.797360 14 1 0 0.991189 -1.304800 -1.797745 15 16 0 1.622093 0.000027 0.169321 16 8 0 1.361239 -0.000228 1.592029 17 8 0 3.014397 0.000089 -0.210015 18 1 0 0.790524 -2.296312 -0.377976 19 1 0 0.790370 2.296518 -0.377298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423558 0.000000 3 C 2.442014 1.392806 0.000000 4 C 2.792239 2.409994 1.403333 0.000000 5 C 2.410001 2.792228 2.432553 1.396837 0.000000 6 C 1.392810 2.442007 2.826370 2.432558 1.403336 7 C 1.495744 2.415927 3.712466 4.244548 3.805825 8 C 2.415956 1.495742 2.576004 3.805803 4.244546 9 H 3.433375 2.160307 1.088020 2.165782 3.417316 10 H 3.880979 3.395042 2.158674 1.089512 2.157846 11 H 3.395049 3.880968 3.417540 2.157844 1.089512 12 H 2.160312 3.433371 3.914363 3.417319 2.165782 13 H 2.176798 2.907610 4.255811 4.905739 4.518881 14 H 2.907637 2.176801 3.276344 4.518862 4.905738 15 S 2.540445 2.540404 3.731329 4.593109 4.593134 16 O 3.070162 3.070108 3.877443 4.491531 4.491571 17 O 3.801690 3.801641 5.036953 5.998120 5.998155 18 H 3.363824 2.185649 2.767506 4.106281 4.824633 19 H 2.185649 3.363797 4.543151 4.824651 4.106327 6 7 8 9 10 6 C 0.000000 7 C 2.576042 0.000000 8 C 3.712489 2.528541 0.000000 9 H 3.914363 4.563342 2.859277 0.000000 10 H 3.417546 5.325256 4.698743 2.486876 0.000000 11 H 2.158677 4.698774 5.325256 4.313769 2.483652 12 H 1.088020 2.859343 4.563380 5.002335 4.313771 13 H 3.276372 1.106375 2.797164 5.026138 5.989771 14 H 4.255831 2.797174 1.106377 3.493535 5.421650 15 S 3.731397 1.820884 1.820841 4.267010 5.558777 16 O 3.877543 2.737752 2.737689 4.392514 5.323380 17 O 5.037040 2.709908 2.709835 5.447352 6.960886 18 H 4.543167 3.580667 1.099087 2.635932 4.819087 19 H 2.767566 1.099084 3.580660 5.470201 5.884811 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 5.421679 3.493587 0.000000 14 H 5.989771 5.026173 2.610235 0.000000 15 S 5.558814 4.267122 2.443375 2.443351 0.000000 16 O 5.323439 4.392677 3.650988 3.650946 1.446423 17 O 6.960940 5.447502 2.883980 2.883919 1.443054 18 H 5.884792 5.470235 3.876526 1.743303 2.502841 19 H 4.819149 2.636038 1.743305 3.876530 2.502883 16 17 18 19 16 O 0.000000 17 O 2.445463 0.000000 18 H 3.078740 3.201137 0.000000 19 H 3.078827 3.201228 4.592830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489926 0.7448516 0.6799806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4462450268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786758596258E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002542396 0.000231975 0.006341545 2 6 0.002539447 -0.000237929 0.006338869 3 6 0.000612718 -0.000439694 -0.000352425 4 6 -0.000773376 0.000104200 -0.003574733 5 6 -0.000771828 -0.000102046 -0.003576412 6 6 0.000617053 0.000438197 -0.000352001 7 6 0.002100087 0.002678977 0.007931410 8 6 0.002095536 -0.002686188 0.007924176 9 1 -0.000035352 -0.000032966 -0.000197434 10 1 -0.000176449 0.000011055 -0.000526603 11 1 -0.000176285 -0.000010600 -0.000526986 12 1 -0.000034754 0.000032881 -0.000197386 13 1 -0.000111850 0.001250667 0.000712528 14 1 -0.000112163 -0.001251023 0.000711639 15 16 -0.002444539 0.000004263 -0.010899643 16 8 -0.004195521 0.000004266 -0.006450585 17 8 -0.002009318 0.000004810 -0.006446460 18 1 0.000166948 0.000111578 0.001569945 19 1 0.000167251 -0.000112424 0.001570555 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899643 RMS 0.002991078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004195391 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12780 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698944 0.712196 -0.555554 2 6 0 -0.698881 -0.712025 -0.555757 3 6 0 -1.818421 -1.413904 -0.117708 4 6 0 -2.913448 -0.698414 0.391175 5 6 0 -2.913521 0.698087 0.391364 6 6 0 -1.818568 1.413835 -0.117324 7 6 0 0.679097 1.269426 -0.724604 8 6 0 0.679187 -1.269127 -0.724985 9 1 0 -1.824391 -2.501871 -0.113149 10 1 0 -3.761291 -1.241876 0.807002 11 1 0 -3.761423 1.241344 0.807338 12 1 0 -1.824662 2.501799 -0.112471 13 1 0 0.988865 1.330567 -1.784852 14 1 0 0.988954 -1.329937 -1.785253 15 16 0 1.621269 0.000029 0.163019 16 8 0 1.356227 -0.000222 1.584484 17 8 0 3.012343 0.000095 -0.218694 18 1 0 0.792711 -2.295779 -0.346918 19 1 0 0.792561 2.295968 -0.346227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424221 0.000000 3 C 2.442384 1.392081 0.000000 4 C 2.791083 2.408562 1.403557 0.000000 5 C 2.408569 2.791072 2.432879 1.396501 0.000000 6 C 1.392085 2.442376 2.827738 2.432885 1.403560 7 C 1.496022 2.419397 3.715667 4.245438 3.805091 8 C 2.419420 1.496019 2.574450 3.805070 4.245435 9 H 3.434033 2.160144 1.087993 2.166297 3.417670 10 H 3.879810 3.393554 2.158571 1.089541 2.157527 11 H 3.393560 3.879799 3.417793 2.157525 1.089542 12 H 2.160149 3.434029 3.915712 3.417672 2.166297 13 H 2.177672 2.920846 4.265248 4.907128 4.512711 14 H 2.920868 2.177674 3.266361 4.512694 4.907123 15 S 2.531189 2.531157 3.729541 4.593858 4.593881 16 O 3.051399 3.051354 3.869669 4.487937 4.487975 17 O 3.793971 3.793930 5.034468 5.997904 5.997935 18 H 3.363997 2.185575 2.765547 4.102678 4.821249 19 H 2.185576 3.363975 4.542312 4.821265 4.102720 6 7 8 9 10 6 C 0.000000 7 C 2.574485 0.000000 8 C 3.715685 2.538553 0.000000 9 H 3.915712 4.567714 2.856905 0.000000 10 H 3.417799 5.326303 4.697401 2.487136 0.000000 11 H 2.158573 4.697431 5.326302 4.314052 2.483220 12 H 1.087993 2.856967 4.567748 5.003670 4.314055 13 H 3.266384 1.106264 2.824469 5.039502 5.991590 14 H 4.265261 2.824478 1.106264 3.476244 5.412243 15 S 3.729600 1.812990 1.812960 4.267124 5.561384 16 O 3.869759 2.720736 2.720689 4.388227 5.323079 17 O 5.034544 2.703920 2.703862 5.446556 6.962518 18 H 4.542326 3.586955 1.099926 2.635592 4.814684 19 H 2.765602 1.099923 3.586950 5.470103 5.880804 11 12 13 14 15 11 H 0.000000 12 H 2.487135 0.000000 13 H 5.412268 3.476288 0.000000 14 H 5.991586 5.039528 2.660504 0.000000 15 S 5.561419 4.267223 2.442226 2.442211 0.000000 16 O 5.323136 4.388374 3.641206 3.641176 1.445963 17 O 6.962567 5.446689 2.884002 2.883954 1.442495 18 H 5.880789 5.470134 3.905959 1.743608 2.493447 19 H 4.814740 2.635691 1.743610 3.905964 2.493476 16 17 18 19 16 O 0.000000 17 O 2.448300 0.000000 18 H 3.052449 3.195973 0.000000 19 H 3.052516 3.196049 4.591747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591821 0.7467800 0.6798357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6378048388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801484376332E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002045322 0.000173843 0.005488152 2 6 0.002043112 -0.000179065 0.005486235 3 6 0.000408838 -0.000308327 -0.000057967 4 6 -0.001010934 0.000065713 -0.003472970 5 6 -0.001009519 -0.000063550 -0.003474210 6 6 0.000412646 0.000307006 -0.000057359 7 6 0.001182772 0.002926190 0.006502507 8 6 0.001180286 -0.002931170 0.006497375 9 1 -0.000027961 -0.000021748 -0.000138204 10 1 -0.000203921 0.000013183 -0.000540064 11 1 -0.000203756 -0.000012748 -0.000540362 12 1 -0.000027400 0.000021673 -0.000138121 13 1 -0.000136799 0.001106670 0.000629330 14 1 -0.000136971 -0.001106848 0.000628604 15 16 -0.000222052 0.000001985 -0.008120918 16 8 -0.003256861 0.000003516 -0.004872353 17 8 -0.001134771 0.000004364 -0.006445527 18 1 0.000048922 0.000074822 0.001312677 19 1 0.000049045 -0.000075510 0.001313177 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120918 RMS 0.002479481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005016553 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37177 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695156 0.712470 -0.544916 2 6 0 -0.695097 -0.712309 -0.545121 3 6 0 -1.817794 -1.414453 -0.117593 4 6 0 -2.915850 -0.698276 0.384028 5 6 0 -2.915920 0.697953 0.384214 6 6 0 -1.817935 1.414381 -0.117208 7 6 0 0.680925 1.275235 -0.712053 8 6 0 0.681011 -1.274944 -0.712443 9 1 0 -1.825045 -2.502398 -0.115813 10 1 0 -3.766821 -1.241631 0.793615 11 1 0 -3.766949 1.241110 0.793945 12 1 0 -1.825303 2.502325 -0.115132 13 1 0 0.985863 1.356112 -1.772120 14 1 0 0.985949 -1.355485 -1.772536 15 16 0 1.621680 0.000030 0.157502 16 8 0 1.352017 -0.000217 1.577842 17 8 0 3.011062 0.000102 -0.228680 18 1 0 0.793178 -2.295755 -0.316429 19 1 0 0.793030 2.295930 -0.315727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442687 1.391487 0.000000 4 C 2.790093 2.407334 1.403659 0.000000 5 C 2.407339 2.790081 2.433094 1.396228 0.000000 6 C 1.391490 2.442680 2.828834 2.433100 1.403661 7 C 1.496075 2.423145 3.719059 4.246519 3.804254 8 C 2.423163 1.496072 2.572419 3.804235 4.246515 9 H 3.434553 2.159979 1.087971 2.166691 3.417935 10 H 3.878827 3.392327 2.158442 1.089564 2.157227 11 H 3.392332 3.878816 3.417911 2.157225 1.089564 12 H 2.159983 3.434549 3.916785 3.417937 2.166691 13 H 2.178561 2.934198 4.274808 4.908446 4.506313 14 H 2.934213 2.178563 3.256269 4.506298 4.908437 15 S 2.523627 2.523601 3.729132 4.596534 4.596554 16 O 3.033964 3.033928 3.862935 4.486330 4.486365 17 O 3.787285 3.787252 5.033007 5.999286 5.999313 18 H 3.364040 2.185078 2.762862 4.098716 4.817738 19 H 2.185079 3.364022 4.541211 4.817750 4.098751 6 7 8 9 10 6 C 0.000000 7 C 2.572450 0.000000 8 C 3.719074 2.550180 0.000000 9 H 3.916786 4.572297 2.853582 0.000000 10 H 3.417917 5.327673 4.696012 2.487385 0.000000 11 H 2.158444 4.696038 5.327671 4.314220 2.482741 12 H 1.087970 2.853636 4.572325 5.004722 4.314223 13 H 3.256287 1.106015 2.852772 5.052985 5.993268 14 H 4.274814 2.852780 1.106015 3.458588 5.402491 15 S 3.729183 1.807566 1.807546 4.268110 5.566175 16 O 3.863013 2.705691 2.705657 4.384415 5.325281 17 O 5.033073 2.699844 2.699798 5.446392 6.966110 18 H 4.541224 3.594592 1.100665 2.634017 4.810090 19 H 2.762910 1.100663 3.594590 5.469756 5.876837 11 12 13 14 15 11 H 0.000000 12 H 2.487383 0.000000 13 H 5.402511 3.458622 0.000000 14 H 5.993260 5.053001 2.711597 0.000000 15 S 5.566207 4.268196 2.442675 2.442666 0.000000 16 O 5.325335 4.384545 3.632622 3.632600 1.445712 17 O 6.966154 5.446507 2.884858 2.884820 1.442054 18 H 5.876828 5.469784 3.936026 1.743994 2.486294 19 H 4.810138 2.634104 1.743996 3.936031 2.486315 16 17 18 19 16 O 0.000000 17 O 2.452744 0.000000 18 H 3.028210 3.193379 0.000000 19 H 3.028260 3.193442 4.591685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681021 0.7482323 0.6793131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7770545848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814043353492E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001566674 0.000128220 0.004698431 2 6 0.001565127 -0.000132655 0.004697190 3 6 0.000196397 -0.000193427 0.000148752 4 6 -0.001254926 0.000042655 -0.003347235 5 6 -0.001253698 -0.000040571 -0.003348005 6 6 0.000199559 0.000192336 0.000149441 7 6 0.000657157 0.002690763 0.005438690 8 6 0.000655967 -0.002694368 0.005435173 9 1 -0.000022644 -0.000012973 -0.000078498 10 1 -0.000221274 0.000012933 -0.000536886 11 1 -0.000221117 -0.000012537 -0.000537087 12 1 -0.000022151 0.000012909 -0.000078395 13 1 -0.000144665 0.000937675 0.000556550 14 1 -0.000144736 -0.000937761 0.000555968 15 16 0.001120022 0.000000769 -0.006084061 16 8 -0.002099680 0.000002781 -0.003624714 17 8 -0.000559515 0.000003826 -0.006220181 18 1 -0.000008258 0.000066722 0.001087240 19 1 -0.000008240 -0.000067297 0.001087627 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220181 RMS 0.002092690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005770579 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61582 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691845 0.712694 -0.534306 2 6 0 -0.691788 -0.712543 -0.534514 3 6 0 -1.817569 -1.414848 -0.117059 4 6 0 -2.919215 -0.698156 0.376008 5 6 0 -2.919283 0.697838 0.376193 6 6 0 -1.817702 1.414774 -0.116672 7 6 0 0.682078 1.281135 -0.699703 8 6 0 0.682163 -1.280852 -0.700100 9 1 0 -1.825696 -2.502774 -0.117301 10 1 0 -3.773739 -1.241411 0.778309 11 1 0 -3.773863 1.240900 0.778635 12 1 0 -1.825941 2.502698 -0.116616 13 1 0 0.982295 1.380960 -1.759189 14 1 0 0.982380 -1.380333 -1.759619 15 16 0 1.623093 0.000030 0.152679 16 8 0 1.349336 -0.000213 1.572135 17 8 0 3.010396 0.000108 -0.239778 18 1 0 0.792655 -2.295727 -0.286913 19 1 0 0.792506 2.295887 -0.286199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425237 0.000000 3 C 2.442905 1.391001 0.000000 4 C 2.789328 2.406385 1.403705 0.000000 5 C 2.406389 2.789318 2.433210 1.395994 0.000000 6 C 1.391003 2.442898 2.829622 2.433216 1.403707 7 C 1.496044 2.426839 3.722370 4.247831 3.803629 8 C 2.426852 1.496041 2.570322 3.803613 4.247827 9 H 3.434930 2.159801 1.087956 2.166975 3.418096 10 H 3.878087 3.391405 2.158325 1.089579 2.156961 11 H 3.391409 3.878077 3.417945 2.156959 1.089579 12 H 2.159804 3.434926 3.917556 3.418099 2.166975 13 H 2.179372 2.947056 4.283967 4.909539 4.499869 14 H 2.947063 2.179373 3.246369 4.499857 4.909528 15 S 2.517692 2.517672 3.729986 4.601077 4.601094 16 O 3.018568 3.018539 3.857961 4.487580 4.487612 17 O 3.781681 3.781655 5.032535 6.002255 6.002278 18 H 3.363858 2.184342 2.760084 4.095079 4.814522 19 H 2.184343 3.363843 4.539896 4.814529 4.095107 6 7 8 9 10 6 C 0.000000 7 C 2.570348 0.000000 8 C 3.722381 2.561988 0.000000 9 H 3.917556 4.576690 2.849931 0.000000 10 H 3.417951 5.329359 4.694924 2.487574 0.000000 11 H 2.158326 4.694946 5.329358 4.314295 2.482311 12 H 1.087956 2.849977 4.576712 5.005472 4.314298 13 H 3.246381 1.105715 2.880450 5.065965 5.994630 14 H 4.283966 2.880455 1.105715 3.441275 5.392685 15 S 3.730030 1.803689 1.803675 4.269785 5.573005 16 O 3.858029 2.692273 2.692250 4.381533 5.330725 17 O 5.032591 2.696966 2.696929 5.446761 6.971539 18 H 4.539908 3.602300 1.101319 2.631995 4.806062 19 H 2.760124 1.101318 3.602298 5.469063 5.873351 11 12 13 14 15 11 H 0.000000 12 H 2.487571 0.000000 13 H 5.392699 3.441298 0.000000 14 H 5.994618 5.065971 2.761293 0.000000 15 S 5.573034 4.269860 2.443937 2.443932 0.000000 16 O 5.330776 4.381647 3.624925 3.624910 1.445613 17 O 6.971578 5.446860 2.885923 2.885894 1.441747 18 H 5.873347 5.469089 3.965046 1.744364 2.480599 19 H 4.806100 2.632070 1.744365 3.965049 2.480614 16 17 18 19 16 O 0.000000 17 O 2.458079 0.000000 18 H 3.005884 3.192406 0.000000 19 H 3.005918 3.192459 4.591614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763565 0.7491541 0.6784242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8719622758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824806097322E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140065 0.000095130 0.004013193 2 6 0.001139038 -0.000098804 0.004012458 3 6 -0.000008267 -0.000101948 0.000275908 4 6 -0.001465905 0.000028457 -0.003212659 5 6 -0.001464874 -0.000026525 -0.003213009 6 6 -0.000005755 0.000101089 0.000276605 7 6 0.000355170 0.002245924 0.004611423 8 6 0.000354702 -0.002248710 0.004609084 9 1 -0.000020963 -0.000006632 -0.000027771 10 1 -0.000229435 0.000011738 -0.000522771 11 1 -0.000229291 -0.000011389 -0.000522881 12 1 -0.000020553 0.000006578 -0.000027662 13 1 -0.000141026 0.000766408 0.000490107 14 1 -0.000141039 -0.000766471 0.000489653 15 16 0.001863912 0.000000260 -0.004559192 16 8 -0.000848462 0.000002110 -0.002624189 17 8 -0.000218508 0.000003266 -0.005855746 18 1 -0.000029390 0.000069275 0.000893587 19 1 -0.000029420 -0.000069756 0.000893861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855746 RMS 0.001791597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006346904 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85986 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689119 0.712875 -0.523795 2 6 0 -0.689065 -0.712733 -0.524004 3 6 0 -1.817851 -1.415092 -0.116186 4 6 0 -2.923633 -0.698048 0.367109 5 6 0 -2.923698 0.697735 0.367294 6 6 0 -1.817978 1.415016 -0.115797 7 6 0 0.682742 1.286644 -0.687522 8 6 0 0.682826 -1.286369 -0.687925 9 1 0 -1.826447 -2.503008 -0.117558 10 1 0 -3.782009 -1.241242 0.761233 11 1 0 -3.782129 1.240742 0.761557 12 1 0 -1.826679 2.502931 -0.116870 13 1 0 0.978329 1.404206 -1.746185 14 1 0 0.978414 -1.403581 -1.746626 15 16 0 1.625297 0.000031 0.148517 16 8 0 1.348884 -0.000209 1.567450 17 8 0 3.010166 0.000115 -0.251776 18 1 0 0.791654 -2.295412 -0.258786 19 1 0 0.791504 2.295558 -0.258065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425608 0.000000 3 C 2.443036 1.390605 0.000000 4 C 2.788811 2.405742 1.403738 0.000000 5 C 2.405745 2.788802 2.433246 1.395783 0.000000 6 C 1.390606 2.443029 2.830108 2.433251 1.403740 7 C 1.496002 2.430248 3.725422 4.249376 3.803401 8 C 2.430257 1.495999 2.568432 3.803389 4.249373 9 H 3.435178 2.159612 1.087951 2.167164 3.418157 10 H 3.877608 3.390791 2.158242 1.089589 2.156738 11 H 3.390793 3.877599 3.417935 2.156736 1.089589 12 H 2.159614 3.435174 3.918033 3.418159 2.167164 13 H 2.180037 2.958946 4.292314 4.910274 4.493519 14 H 2.958947 2.180037 3.236906 4.493509 4.910261 15 S 2.513299 2.513283 3.732011 4.607370 4.607386 16 O 3.005869 3.005845 3.855481 4.492460 4.492488 17 O 3.777133 3.777112 5.032985 6.006698 6.006718 18 H 3.363437 2.183516 2.757682 4.092270 4.811937 19 H 2.183516 3.363424 4.538478 4.811939 4.092290 6 7 8 9 10 6 C 0.000000 7 C 2.568453 0.000000 8 C 3.725430 2.573013 0.000000 9 H 3.918034 4.580650 2.846398 0.000000 10 H 3.417940 5.331333 4.694343 2.487680 0.000000 11 H 2.158242 4.694359 5.331333 4.314302 2.481985 12 H 1.087951 2.846435 4.580668 5.005940 4.314304 13 H 3.236914 1.105423 2.906274 5.077944 5.995529 14 H 4.292307 2.906275 1.105423 3.424887 5.383061 15 S 3.732049 1.800763 1.800752 4.272065 5.581679 16 O 3.855541 2.680417 2.680402 4.380180 5.340057 17 O 5.033032 2.694798 2.694768 5.447611 6.978596 18 H 4.538490 3.609266 1.101894 2.630113 4.803135 19 H 2.757714 1.101894 3.609264 5.468057 5.870685 11 12 13 14 15 11 H 0.000000 12 H 2.487677 0.000000 13 H 5.383071 3.424900 0.000000 14 H 5.995514 5.077941 2.807786 0.000000 15 S 5.581705 4.272128 2.445439 2.445435 0.000000 16 O 5.340104 4.380279 3.617992 3.617983 1.445605 17 O 6.978629 5.447693 2.886709 2.886686 1.441561 18 H 5.870687 5.468080 3.991788 1.744681 2.475866 19 H 4.803163 2.630175 1.744682 3.991789 2.475877 16 17 18 19 16 O 0.000000 17 O 2.463624 0.000000 18 H 2.985565 3.192380 0.000000 19 H 2.985586 3.192423 4.590970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842787 0.7495075 0.6771836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9272495553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834100169669E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780974 0.000071439 0.003447097 2 6 0.000780307 -0.000074426 0.003446694 3 6 -0.000192586 -0.000035568 0.000335909 4 6 -0.001619971 0.000018872 -0.003076965 5 6 -0.001619121 -0.000017134 -0.003076987 6 6 -0.000190652 0.000034904 0.000336569 7 6 0.000165481 0.001768071 0.003943079 8 6 0.000165362 -0.001770335 0.003941590 9 1 -0.000023183 -0.000002179 0.000008558 10 1 -0.000230074 0.000010551 -0.000502885 11 1 -0.000229945 -0.000010251 -0.000502921 12 1 -0.000022856 0.000002135 0.000008660 13 1 -0.000132140 0.000609618 0.000427424 14 1 -0.000132124 -0.000609693 0.000427085 15 16 0.002231875 0.000000117 -0.003386088 16 8 0.000377649 0.000001534 -0.001805817 17 8 -0.000041398 0.000002738 -0.005431899 18 1 -0.000033777 0.000071212 0.000730363 19 1 -0.000033820 -0.000071605 0.000730534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431899 RMS 0.001561985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006619272 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10384 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687047 0.713017 -0.513451 2 6 0 -0.686995 -0.712883 -0.513662 3 6 0 -1.818709 -1.415205 -0.115095 4 6 0 -2.929063 -0.697948 0.357407 5 6 0 -2.929125 0.697640 0.357592 6 6 0 -1.818830 1.415127 -0.114704 7 6 0 0.682994 1.291483 -0.675605 8 6 0 0.683078 -1.291214 -0.676011 9 1 0 -1.827431 -2.503124 -0.116766 10 1 0 -3.791473 -1.241133 0.742650 11 1 0 -3.791588 1.240644 0.742973 12 1 0 -1.827652 2.503045 -0.116074 13 1 0 0.974079 1.425155 -1.733342 14 1 0 0.974164 -1.424532 -1.733793 15 16 0 1.628099 0.000031 0.145029 16 8 0 1.351195 -0.000206 1.563902 17 8 0 3.010200 0.000121 -0.264418 18 1 0 0.790459 -2.294737 -0.232527 19 1 0 0.790307 2.294871 -0.231799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443087 1.390283 0.000000 4 C 2.788521 2.405380 1.403782 0.000000 5 C 2.405383 2.788514 2.433222 1.395588 0.000000 6 C 1.390284 2.443081 2.830331 2.433226 1.403783 7 C 1.495971 2.433224 3.728116 4.251107 3.803624 8 C 2.433230 1.495969 2.566893 3.803614 4.251105 9 H 3.435316 2.159417 1.087955 2.167278 3.418133 10 H 3.877364 3.390450 2.158200 1.089593 2.156561 11 H 3.390452 3.877357 3.417904 2.156559 1.089593 12 H 2.159419 3.435312 3.918260 3.418135 2.167277 13 H 2.180508 2.969511 4.299538 4.910531 4.487348 14 H 2.969507 2.180508 3.228066 4.487341 4.910517 15 S 2.510347 2.510334 3.735109 4.615192 4.615206 16 O 2.996417 2.996397 3.856105 4.501454 4.501479 17 O 3.773576 3.773559 5.034263 6.012388 6.012405 18 H 3.362815 2.182698 2.755925 4.090551 4.810184 19 H 2.182697 3.362805 4.537097 4.810182 4.090564 6 7 8 9 10 6 C 0.000000 7 C 2.566909 0.000000 8 C 3.728122 2.582698 0.000000 9 H 3.918260 4.584057 2.843262 0.000000 10 H 3.417908 5.333521 4.694328 2.487705 0.000000 11 H 2.158200 4.694341 5.333522 4.314262 2.481777 12 H 1.087955 2.843291 4.584070 5.006169 4.314264 13 H 3.228070 1.105173 2.929384 5.088531 5.995842 14 H 4.299527 2.929383 1.105173 3.409850 5.373798 15 S 3.735141 1.798475 1.798467 4.274927 5.591905 16 O 3.856157 2.670270 2.670261 4.380971 5.353634 17 O 5.034301 2.693061 2.693037 5.448918 6.986963 18 H 4.537110 3.615086 1.102392 2.628721 4.801578 19 H 2.755950 1.102391 3.615084 5.466859 5.869037 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 5.373804 3.409854 0.000000 14 H 5.995826 5.088522 2.849687 0.000000 15 S 5.591928 4.274982 2.446834 2.446831 0.000000 16 O 5.353677 4.381057 3.611882 3.611876 1.445640 17 O 6.986992 5.448986 2.886910 2.886891 1.441475 18 H 5.869044 5.466881 4.015440 1.744937 2.471872 19 H 4.801598 2.628772 1.744938 4.015439 2.471879 16 17 18 19 16 O 0.000000 17 O 2.468816 0.000000 18 H 2.967567 3.192904 0.000000 19 H 2.967578 3.192940 4.589609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919335 0.7492835 0.6756217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9453814392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842251637725E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492950 0.000053795 0.002996670 2 6 0.000492517 -0.000056196 0.002996461 3 6 -0.000348509 0.000007819 0.000343176 4 6 -0.001710436 0.000011612 -0.002943650 5 6 -0.001709741 -0.000010088 -0.002943463 6 6 -0.000347037 -0.000008323 0.000343784 7 6 0.000031861 0.001344186 0.003401777 8 6 0.000031894 -0.001346080 0.003400898 9 1 -0.000028350 0.000000894 0.000029677 10 1 -0.000225153 0.000009720 -0.000480578 11 1 -0.000225043 -0.000009463 -0.000480562 12 1 -0.000028095 -0.000000933 0.000029771 13 1 -0.000121896 0.000476860 0.000368956 14 1 -0.000121870 -0.000476953 0.000368717 15 16 0.002375120 0.000000107 -0.002472696 16 8 0.001478265 0.000001076 -0.001141391 17 8 0.000028150 0.000002277 -0.005011981 18 1 -0.000032295 0.000068338 0.000597173 19 1 -0.000032334 -0.000068649 0.000597261 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011981 RMS 0.001397228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006473606 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34779 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685640 0.713122 -0.503364 2 6 0 -0.685589 -0.712996 -0.503575 3 6 0 -1.820153 -1.415218 -0.113931 4 6 0 -2.935332 -0.697856 0.347078 5 6 0 -2.935391 0.697553 0.347264 6 6 0 -1.820270 1.415138 -0.113538 7 6 0 0.682868 1.295535 -0.664092 8 6 0 0.682952 -1.295273 -0.664501 9 1 0 -1.828765 -2.503149 -0.115275 10 1 0 -3.801835 -1.241076 0.722976 11 1 0 -3.801945 1.240597 0.723301 12 1 0 -1.828976 2.503069 -0.114580 13 1 0 0.969638 1.443406 -1.720922 14 1 0 0.969724 -1.442787 -1.721380 15 16 0 1.631310 0.000031 0.142226 16 8 0 1.356475 -0.000204 1.561550 17 8 0 3.010338 0.000126 -0.277423 18 1 0 0.789197 -2.293762 -0.208514 19 1 0 0.789044 2.293884 -0.207783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426118 0.000000 3 C 2.443073 1.390026 0.000000 4 C 2.788409 2.405241 1.403838 0.000000 5 C 2.405243 2.788403 2.433159 1.395410 0.000000 6 C 1.390027 2.443069 2.830357 2.433162 1.403839 7 C 1.495946 2.435701 3.730412 4.252934 3.804238 8 C 2.435705 1.495944 2.565745 3.804231 4.252932 9 H 3.435367 2.159230 1.087966 2.167336 3.418049 10 H 3.877302 3.390322 2.158194 1.089594 2.156425 11 H 3.390323 3.877296 3.417866 2.156424 1.089594 12 H 2.159232 3.435364 3.918297 3.418051 2.167335 13 H 2.180759 2.978554 4.305472 4.910236 4.481400 14 H 2.978546 2.180758 3.219948 4.481395 4.910221 15 S 2.508693 2.508682 3.739136 4.624200 4.624212 16 O 2.990475 2.990458 3.860113 4.514562 4.514585 17 O 3.770897 3.770884 5.036226 6.018984 6.018998 18 H 3.362057 2.181943 2.754903 4.089952 4.809305 19 H 2.181942 3.362048 4.535874 4.809299 4.089960 6 7 8 9 10 6 C 0.000000 7 C 2.565758 0.000000 8 C 3.730416 2.590808 0.000000 9 H 3.918297 4.586884 2.840658 0.000000 10 H 3.417870 5.335814 4.694820 2.487669 0.000000 11 H 2.158194 4.694830 5.335816 4.314196 2.481673 12 H 1.087966 2.840680 4.586894 5.006218 4.314197 13 H 3.219948 1.104985 2.949335 5.097495 5.995501 14 H 4.305457 2.949331 1.104985 3.396392 5.365010 15 S 3.739164 1.796670 1.796664 4.278356 5.603273 16 O 3.860158 2.661986 2.661981 4.384317 5.371325 17 O 5.036258 2.691601 2.691582 5.450651 6.996219 18 H 4.535888 3.619656 1.102811 2.627976 4.801395 19 H 2.754922 1.102811 3.619654 5.465621 5.868426 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 5.365013 3.396389 0.000000 14 H 5.995485 5.097481 2.886193 0.000000 15 S 5.603294 4.278402 2.447950 2.447948 0.000000 16 O 5.371364 4.384391 3.606698 3.606696 1.445688 17 O 6.996243 5.450707 2.886382 2.886367 1.441466 18 H 5.868437 5.465642 4.035636 1.745139 2.468533 19 H 4.801407 2.628017 1.745140 4.035633 2.468538 16 17 18 19 16 O 0.000000 17 O 2.473274 0.000000 18 H 2.952176 3.193766 0.000000 19 H 2.952179 3.193795 4.587646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992346 0.7485217 0.6737941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9293378272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849569069595E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271954 0.000040049 0.002646992 2 6 0.000271680 -0.000041974 0.002646875 3 6 -0.000472159 0.000032952 0.000313647 4 6 -0.001744441 0.000005842 -0.002814862 5 6 -0.001743869 -0.000004528 -0.002814556 6 6 -0.000471040 -0.000033328 0.000314197 7 6 -0.000067790 0.001004166 0.002975778 8 6 -0.000067711 -0.001005773 0.002975324 9 1 -0.000034878 0.000002889 0.000038241 10 1 -0.000216772 0.000009169 -0.000457601 11 1 -0.000216682 -0.000008947 -0.000457555 12 1 -0.000034684 -0.000002925 0.000038326 13 1 -0.000112037 0.000371515 0.000317322 14 1 -0.000112009 -0.000371625 0.000317163 15 16 0.002391820 0.000000128 -0.001766534 16 8 0.002386770 0.000000735 -0.000621541 17 8 0.000031328 0.000001893 -0.004637486 18 1 -0.000029727 0.000061485 0.000493123 19 1 -0.000029752 -0.000061724 0.000493148 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637486 RMS 0.001287063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005936714 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59176 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684846 0.713192 -0.493611 2 6 0 -0.684796 -0.713073 -0.493823 3 6 0 -1.822129 -1.415166 -0.112832 4 6 0 -2.942184 -0.697775 0.336358 5 6 0 -2.942242 0.697477 0.336545 6 6 0 -1.822242 1.415085 -0.112437 7 6 0 0.682404 1.298816 -0.653072 8 6 0 0.682488 -1.298559 -0.653482 9 1 0 -1.830503 -2.503114 -0.113480 10 1 0 -3.812725 -1.241058 0.702701 11 1 0 -3.812832 1.240588 0.703029 12 1 0 -1.830706 2.503032 -0.112781 13 1 0 0.965102 1.458942 -1.709088 14 1 0 0.965189 -1.458327 -1.709551 15 16 0 1.634760 0.000031 0.140080 16 8 0 1.364540 -0.000202 1.560331 17 8 0 3.010450 0.000131 -0.290543 18 1 0 0.787908 -2.292587 -0.186839 19 1 0 0.787754 2.292699 -0.186107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426266 0.000000 3 C 2.443014 1.389826 0.000000 4 C 2.788414 2.405251 1.403903 0.000000 5 C 2.405253 2.788409 2.433075 1.395253 0.000000 6 C 1.389826 2.443010 2.830251 2.433077 1.403903 7 C 1.495913 2.437682 3.732324 4.254760 3.805129 8 C 2.437685 1.495911 2.564958 3.805124 4.254760 9 H 3.435354 2.159062 1.087980 2.167357 3.417933 10 H 3.877356 3.390336 2.158212 1.089590 2.156324 11 H 3.390337 3.877352 3.417829 2.156323 1.089590 12 H 2.159063 3.435351 3.918208 3.417935 2.167357 13 H 2.180792 2.986082 4.310126 4.909395 4.475687 14 H 2.986072 2.180791 3.212557 4.475684 4.909381 15 S 2.508135 2.508125 3.743906 4.633991 4.634002 16 O 2.987908 2.987894 3.867358 4.531290 4.531310 17 O 3.768940 3.768929 5.038697 6.026104 6.026115 18 H 3.361223 2.181274 2.754567 4.090323 4.809202 19 H 2.181273 3.361215 4.534879 4.809194 4.090326 6 7 8 9 10 6 C 0.000000 7 C 2.564967 0.000000 8 C 3.732328 2.597375 0.000000 9 H 3.918208 4.589175 2.838605 0.000000 10 H 3.417832 5.338096 4.695688 2.487598 0.000000 11 H 2.158213 4.695694 5.338098 4.314118 2.481646 12 H 1.087980 2.838622 4.589183 5.006146 4.314119 13 H 3.212554 1.104865 2.966140 5.104827 5.994528 14 H 4.310110 2.966135 1.104866 3.384511 5.356737 15 S 3.743930 1.795248 1.795244 4.282298 5.615331 16 O 3.867398 2.655543 2.655541 4.390274 5.392525 17 O 5.038723 2.690317 2.690302 5.452743 7.005912 18 H 4.534892 3.623076 1.103159 2.627885 4.802377 19 H 2.754580 1.103159 3.623073 5.464464 5.868717 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 5.356738 3.384503 0.000000 14 H 5.994512 5.104809 2.917269 0.000000 15 S 5.615350 4.282337 2.448731 2.448729 0.000000 16 O 5.392560 4.390340 3.602464 3.602464 1.445729 17 O 7.005933 5.452789 2.885107 2.885096 1.441513 18 H 5.868730 5.464484 4.052481 1.745300 2.465792 19 H 4.802384 2.627917 1.745300 4.052477 2.465795 16 17 18 19 16 O 0.000000 17 O 2.476844 0.000000 18 H 2.939411 3.194840 0.000000 19 H 2.939409 3.194863 4.585286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060781 0.7473097 0.6717746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8841203458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856308436952E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109029 0.000029179 0.002377894 2 6 0.000108836 -0.000030732 0.002377834 3 6 -0.000563650 0.000045624 0.000262887 4 6 -0.001736069 0.000001477 -0.002692441 5 6 -0.001735606 -0.000000342 -0.002692085 6 6 -0.000562795 -0.000045910 0.000263393 7 6 -0.000141425 0.000748364 0.002653072 8 6 -0.000141344 -0.000749749 0.002652904 9 1 -0.000041288 0.000004018 0.000038360 10 1 -0.000206746 0.000008694 -0.000434910 11 1 -0.000206674 -0.000008503 -0.000434851 12 1 -0.000041141 -0.000004046 0.000038436 13 1 -0.000103178 0.000292315 0.000275136 14 1 -0.000103152 -0.000292436 0.000275037 15 16 0.002343104 0.000000148 -0.001229481 16 8 0.003080432 0.000000499 -0.000235383 17 8 -0.000002861 0.000001584 -0.004326320 18 1 -0.000027729 0.000053466 0.000415266 19 1 -0.000027744 -0.000053651 0.000415250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326320 RMS 0.001216135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005226950 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83581 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684569 0.713232 -0.484231 2 6 0 -0.684519 -0.713119 -0.484442 3 6 0 -1.824543 -1.415076 -0.111896 4 6 0 -2.949368 -0.697706 0.325458 5 6 0 -2.949424 0.697412 0.325647 6 6 0 -1.824653 1.414994 -0.111498 7 6 0 0.681658 1.301431 -0.642536 8 6 0 0.681743 -1.301180 -0.642947 9 1 0 -1.832636 -2.503041 -0.111699 10 1 0 -3.823812 -1.241066 0.682252 11 1 0 -3.823915 1.240603 0.682583 12 1 0 -1.832833 2.502959 -0.110997 13 1 0 0.960559 1.472082 -1.697855 14 1 0 0.960647 -1.471473 -1.698323 15 16 0 1.638320 0.000031 0.138515 16 8 0 1.374937 -0.000201 1.560073 17 8 0 3.010440 0.000136 -0.303622 18 1 0 0.786593 -2.291297 -0.167270 19 1 0 0.786439 2.291402 -0.166540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426352 0.000000 3 C 2.442923 1.389672 0.000000 4 C 2.788486 2.405351 1.403969 0.000000 5 C 2.405352 2.788483 2.432983 1.395118 0.000000 6 C 1.389673 2.442920 2.830071 2.432985 1.403969 7 C 1.495866 2.439231 3.733904 4.256514 3.806176 8 C 2.439233 1.495865 2.564460 3.806173 4.256515 9 H 3.435295 2.158919 1.087995 2.167356 3.417805 10 H 3.877475 3.390437 2.158246 1.089585 2.156251 11 H 3.390438 3.877472 3.417794 2.156250 1.089585 12 H 2.158919 3.435294 3.918044 3.417806 2.167356 13 H 2.180638 2.992283 4.313669 4.908085 4.470194 14 H 2.992272 2.180637 3.205809 4.470192 4.908071 15 S 2.508442 2.508434 3.749221 4.644208 4.644217 16 O 2.988265 2.988253 3.877374 4.550868 4.550887 17 O 3.767522 3.767513 5.041493 6.033410 6.033420 18 H 3.360354 2.180691 2.754789 4.091420 4.809696 19 H 2.180690 3.360346 4.534114 4.809686 4.091420 6 7 8 9 10 6 C 0.000000 7 C 2.564467 0.000000 8 C 3.733907 2.602611 0.000000 9 H 3.918044 4.591021 2.837040 0.000000 10 H 3.417796 5.340283 4.696785 2.487514 0.000000 11 H 2.158246 4.696790 5.340285 4.314041 2.481669 12 H 1.087995 2.837053 4.591027 5.006000 4.314042 13 H 3.205806 1.104810 2.980193 5.110717 5.993019 14 H 4.313652 2.980187 1.104810 3.374009 5.348950 15 S 3.749241 1.794125 1.794122 4.286667 5.627687 16 O 3.877409 2.650730 2.650729 4.398586 5.416393 17 O 5.041514 2.689137 2.689125 5.455100 7.015664 18 H 4.534128 3.625546 1.103446 2.628361 4.804218 19 H 2.754799 1.103446 3.625544 5.463446 5.869684 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 5.348949 3.373998 0.000000 14 H 5.993004 5.110698 2.943554 0.000000 15 S 5.627703 4.286701 2.449193 2.449191 0.000000 16 O 5.416424 4.398644 3.599086 3.599086 1.445752 17 O 7.015681 5.455137 2.883145 2.883137 1.441596 18 H 5.869698 5.463465 4.066445 1.745431 2.463560 19 H 4.804222 2.628388 1.745432 4.066440 2.463562 16 17 18 19 16 O 0.000000 17 O 2.479562 0.000000 18 H 2.928991 3.196053 0.000000 19 H 2.928987 3.196072 4.582699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124179 0.7457576 0.6696364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8161144674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862652077319E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007194 0.000020613 0.002169159 2 6 -0.000007332 -0.000021886 0.002169124 3 6 -0.000626487 0.000051006 0.000203771 4 6 -0.001699568 -0.000001730 -0.002577858 5 6 -0.001699188 0.000002720 -0.002577496 6 6 -0.000625822 -0.000051224 0.000204237 7 6 -0.000193767 0.000564293 0.002416021 8 6 -0.000193700 -0.000565508 0.002416032 9 1 -0.000046671 0.000004528 0.000033821 10 1 -0.000196245 0.000008180 -0.000413174 11 1 -0.000196188 -0.000008013 -0.000413111 12 1 -0.000046557 -0.000004552 0.000033891 13 1 -0.000095442 0.000235160 0.000243173 14 1 -0.000095419 -0.000235283 0.000243114 15 16 0.002264635 0.000000147 -0.000828432 16 8 0.003574095 0.000000350 0.000037326 17 8 -0.000055875 0.000001343 -0.004077381 18 1 -0.000026636 0.000046495 0.000358914 19 1 -0.000026640 -0.000046639 0.000358873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077381 RMS 0.001168974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004585974 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.07995 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684697 0.713246 -0.475214 2 6 0 -0.684648 -0.713138 -0.475426 3 6 0 -1.827290 -1.414966 -0.111172 4 6 0 -2.956689 -0.697648 0.314525 5 6 0 -2.956744 0.697358 0.314715 6 6 0 -1.827397 1.414883 -0.110773 7 6 0 0.680694 1.303523 -0.632403 8 6 0 0.680779 -1.303277 -0.632813 9 1 0 -1.835111 -2.502947 -0.110130 10 1 0 -3.834856 -1.241088 0.661908 11 1 0 -3.834956 1.240634 0.662242 12 1 0 -1.835302 2.502863 -0.109424 13 1 0 0.956074 1.483317 -1.687126 14 1 0 0.956163 -1.482714 -1.687596 15 16 0 1.641904 0.000032 0.137428 16 8 0 1.387142 -0.000200 1.560560 17 8 0 3.010252 0.000140 -0.316594 18 1 0 0.785239 -2.289944 -0.149388 19 1 0 0.785084 2.290042 -0.148659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426385 0.000000 3 C 2.442813 1.389559 0.000000 4 C 2.788595 2.405501 1.404032 0.000000 5 C 2.405502 2.788592 2.432891 1.395006 0.000000 6 C 1.389559 2.442810 2.829849 2.432893 1.404033 7 C 1.495803 2.440435 3.735217 4.258159 3.807286 8 C 2.440436 1.495802 2.564175 3.807284 4.258160 9 H 3.435206 2.158801 1.088010 2.167343 3.417676 10 H 3.877625 3.390586 2.158289 1.089578 2.156200 11 H 3.390587 3.877623 3.417763 2.156199 1.089578 12 H 2.158802 3.435205 3.917838 3.417676 2.167343 13 H 2.180336 2.997432 4.316340 4.906417 4.464890 14 H 2.997421 2.180335 3.199580 4.464888 4.906404 15 S 2.509398 2.509391 3.754907 4.654587 4.654595 16 O 2.990970 2.990959 3.889579 4.572517 4.572533 17 O 3.766474 3.766467 5.044455 6.040662 6.040671 18 H 3.359468 2.180180 2.755422 4.093000 4.810592 19 H 2.180178 3.359461 4.533540 4.810581 4.092998 6 7 8 9 10 6 C 0.000000 7 C 2.564180 0.000000 8 C 3.735219 2.606800 0.000000 9 H 3.917838 4.592522 2.835861 0.000000 10 H 3.417764 5.342329 4.697992 2.487431 0.000000 11 H 2.158289 4.697995 5.342332 4.313970 2.481722 12 H 1.088010 2.835871 4.592527 5.005811 4.313971 13 H 3.199575 1.104808 2.992068 5.115460 5.991107 14 H 4.316323 2.992062 1.104808 3.364593 5.341574 15 S 3.754924 1.793224 1.793222 4.291366 5.640068 16 O 3.889611 2.647234 2.647233 4.408839 5.442118 17 O 5.044473 2.688007 2.687998 5.457619 7.025213 18 H 4.533553 3.627291 1.103687 2.629285 4.806618 19 H 2.755430 1.103687 3.627289 5.462568 5.871094 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 5.341572 3.364580 0.000000 14 H 5.991092 5.115441 2.966032 0.000000 15 S 5.640082 4.291395 2.449387 2.449386 0.000000 16 O 5.442146 4.408891 3.596402 3.596402 1.445755 17 O 7.025227 5.457650 2.880594 2.880587 1.441705 18 H 5.871109 5.462585 4.078152 1.745543 2.461733 19 H 4.806619 2.629307 1.745543 4.078147 2.461734 16 17 18 19 16 O 0.000000 17 O 2.481571 0.000000 18 H 2.920469 3.197363 0.000000 19 H 2.920464 3.197378 4.579986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182705 0.7439700 0.6674372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7315998457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868713618702E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088050 0.000013972 0.002004040 2 6 -0.000088155 -0.000015041 0.002004016 3 6 -0.000665806 0.000052691 0.000144864 4 6 -0.001646023 -0.000004054 -0.002471785 5 6 -0.001645712 0.000004930 -0.002471437 6 6 -0.000665282 -0.000052860 0.000145296 7 6 -0.000229318 0.000435790 0.002244609 8 6 -0.000229270 -0.000436871 0.002244725 9 1 -0.000050681 0.000004675 0.000027313 10 1 -0.000185800 0.000007633 -0.000392853 11 1 -0.000185754 -0.000007485 -0.000392792 12 1 -0.000050593 -0.000004693 0.000027378 13 1 -0.000088703 0.000195080 0.000220278 14 1 -0.000088683 -0.000195201 0.000220244 15 16 0.002174836 0.000000141 -0.000533145 16 8 0.003902552 0.000000259 0.000220955 17 8 -0.000116950 0.000001152 -0.003879665 18 1 -0.000026305 0.000041379 0.000319006 19 1 -0.000026304 -0.000041497 0.000318952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902552 RMS 0.001134161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004119114 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32415 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685130 0.713239 -0.466528 2 6 0 -0.685081 -0.713135 -0.466740 3 6 0 -1.830276 -1.414844 -0.110674 4 6 0 -2.964019 -0.697600 0.303639 5 6 0 -2.964072 0.697314 0.303831 6 6 0 -1.830381 1.414761 -0.110273 7 6 0 0.679568 1.305229 -0.622560 8 6 0 0.679653 -1.304987 -0.622969 9 1 0 -1.837859 -2.502840 -0.108864 10 1 0 -3.845715 -1.241120 0.641814 11 1 0 -3.845812 1.240673 0.642151 12 1 0 -1.838047 2.502756 -0.108155 13 1 0 0.951690 1.493154 -1.676752 14 1 0 0.951780 -1.492557 -1.677223 15 16 0 1.645466 0.000032 0.136720 16 8 0 1.400685 -0.000199 1.561587 17 8 0 3.009853 0.000143 -0.329458 18 1 0 0.783828 -2.288548 -0.132732 19 1 0 0.783674 2.288640 -0.132007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442690 1.389479 0.000000 4 C 2.788720 2.405677 1.404089 0.000000 5 C 2.405678 2.788718 2.432801 1.394913 0.000000 6 C 1.389479 2.442688 2.829606 2.432802 1.404090 7 C 1.495726 2.441381 3.736327 4.259682 3.808395 8 C 2.441381 1.495725 2.564032 3.808394 4.259683 9 H 3.435095 2.158707 1.088024 2.167323 3.417551 10 H 3.877788 3.390762 2.158335 1.089571 2.156166 11 H 3.390762 3.877787 3.417733 2.156166 1.089571 12 H 2.158708 3.435094 3.917609 3.417552 2.167323 13 H 2.179928 3.001809 4.318378 4.904500 4.459738 14 H 3.001798 2.179927 3.193736 4.459737 4.904488 15 S 2.510826 2.510820 3.760832 4.664965 4.664972 16 O 2.995475 2.995465 3.903433 4.595590 4.595605 17 O 3.765659 3.765653 5.047465 6.047710 6.047717 18 H 3.358569 2.179721 2.756336 4.094862 4.811727 19 H 2.179719 3.358562 4.533099 4.811716 4.094859 6 7 8 9 10 6 C 0.000000 7 C 2.564035 0.000000 8 C 3.736330 2.610216 0.000000 9 H 3.917609 4.593769 2.834964 0.000000 10 H 3.417735 5.344223 4.699224 2.487356 0.000000 11 H 2.158335 4.699226 5.344226 4.313907 2.481793 12 H 1.088024 2.834971 4.593773 5.005596 4.313907 13 H 3.193731 1.104847 3.002342 5.119358 5.988914 14 H 4.318362 3.002336 1.104847 3.355966 5.334520 15 S 3.760848 1.792485 1.792483 4.296304 5.652313 16 O 3.903462 2.644740 2.644739 4.420610 5.469057 17 O 5.047479 2.686891 2.686884 5.460210 7.034409 18 H 4.533111 3.628504 1.103892 2.630539 4.809334 19 H 2.756342 1.103892 3.628501 5.461799 5.872754 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 5.334518 3.355953 0.000000 14 H 5.988901 5.119339 2.985712 0.000000 15 S 5.652325 4.296329 2.449371 2.449370 0.000000 16 O 5.469083 4.420656 3.594237 3.594237 1.445740 17 O 7.034421 5.460235 2.877554 2.877550 1.441830 18 H 5.872769 5.461815 4.088209 1.745641 2.460208 19 H 4.809334 2.630557 1.745641 4.088203 2.460209 16 17 18 19 16 O 0.000000 17 O 2.483036 0.000000 18 H 2.913378 3.198749 0.000000 19 H 2.913374 3.198762 4.577188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236872 0.7420304 0.6652172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6358006771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874557483219E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143183 0.000008911 0.001870107 2 6 -0.000143268 -0.000009827 0.001870088 3 6 -0.000686886 0.000052724 0.000090836 4 6 -0.001582964 -0.000005760 -0.002374106 5 6 -0.001582708 0.000006547 -0.002373783 6 6 -0.000686466 -0.000052855 0.000091235 7 6 -0.000252274 0.000347817 0.002120627 8 6 -0.000252238 -0.000348797 0.002120795 9 1 -0.000053336 0.000004646 0.000020432 10 1 -0.000175615 0.000007101 -0.000374158 11 1 -0.000175577 -0.000006968 -0.000374102 12 1 -0.000053266 -0.000004661 0.000020491 13 1 -0.000082768 0.000167500 0.000204416 14 1 -0.000082750 -0.000167617 0.000204397 15 16 0.002082257 0.000000127 -0.000317782 16 8 0.004104357 0.000000209 0.000338321 17 8 -0.000180357 0.000001003 -0.003719885 18 1 -0.000026482 0.000038007 0.000291066 19 1 -0.000026476 -0.000038108 0.000291006 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104357 RMS 0.001104934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003816621 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56841 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685787 0.713215 -0.458126 2 6 0 -0.685738 -0.713115 -0.458338 3 6 0 -1.833429 -1.414717 -0.110392 4 6 0 -2.971279 -0.697561 0.292834 5 6 0 -2.971332 0.697278 0.293028 6 6 0 -1.833532 1.414633 -0.109989 7 6 0 0.678322 1.306664 -0.612901 8 6 0 0.678407 -1.306426 -0.613309 9 1 0 -1.840815 -2.502726 -0.107927 10 1 0 -3.856315 -1.241158 0.622020 11 1 0 -3.856410 1.240717 0.622359 12 1 0 -1.840999 2.502640 -0.107215 13 1 0 0.947426 1.502023 -1.666588 14 1 0 0.947517 -1.501432 -1.667060 15 16 0 1.648979 0.000032 0.136302 16 8 0 1.415198 -0.000198 1.562986 17 8 0 3.009226 0.000147 -0.342234 18 1 0 0.782350 -2.287114 -0.116899 19 1 0 0.782196 2.287199 -0.116177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426330 0.000000 3 C 2.442559 1.389426 0.000000 4 C 2.788853 2.405867 1.404139 0.000000 5 C 2.405868 2.788852 2.432713 1.394839 0.000000 6 C 1.389427 2.442558 2.829349 2.432713 1.404139 7 C 1.495637 2.442142 3.737288 4.261087 3.809466 8 C 2.442142 1.495636 2.563976 3.809465 4.261088 9 H 3.434968 2.158633 1.088037 2.167298 3.417434 10 H 3.877955 3.390953 2.158383 1.089564 2.156146 11 H 3.390953 3.877954 3.417705 2.156146 1.089564 12 H 2.158633 3.434967 3.917365 3.417434 2.167298 13 H 2.179446 3.005650 4.319985 4.902423 4.454702 14 H 3.005639 2.179445 3.188166 4.454701 4.902413 15 S 2.512589 2.512584 3.766901 4.675246 4.675252 16 O 3.001331 3.001322 3.918499 4.619608 4.619622 17 O 3.764972 3.764968 5.050435 6.054465 6.054471 18 H 3.357653 2.179297 2.757430 4.096864 4.812978 19 H 2.179296 3.357647 4.532738 4.812968 4.096860 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.737290 2.613090 0.000000 9 H 3.917366 4.594834 2.834259 0.000000 10 H 3.417706 5.345966 4.700426 2.487291 0.000000 11 H 2.158383 4.700427 5.345969 4.313850 2.481875 12 H 1.088037 2.834265 4.594837 5.005366 4.313851 13 H 3.188160 1.104916 3.011504 5.122668 5.986543 14 H 4.319970 3.011498 1.104916 3.347877 5.327705 15 S 3.766914 1.791861 1.791859 4.301408 5.664339 16 O 3.918525 2.642983 2.642982 4.433533 5.496749 17 O 5.050447 2.685770 2.685764 5.462798 7.043172 18 H 4.532749 3.629335 1.104072 2.632027 4.812197 19 H 2.757434 1.104072 3.629333 5.461102 5.874523 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 5.327702 3.347864 0.000000 14 H 5.986531 5.122650 3.003456 0.000000 15 S 5.664350 4.301429 2.449197 2.449195 0.000000 16 O 5.496772 4.433575 3.592440 3.592440 1.445711 17 O 7.043182 5.462819 2.874120 2.874117 1.441966 18 H 5.874538 5.461117 4.097114 1.745730 2.458900 19 H 4.812196 2.632042 1.745731 4.097109 2.458901 16 17 18 19 16 O 0.000000 17 O 2.484107 0.000000 18 H 2.907317 3.200205 0.000000 19 H 2.907313 3.200215 4.574313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287286 0.7400006 0.6630019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5326693606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880218515891E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180015 0.000005109 0.001758630 2 6 -0.000180082 -0.000005911 0.001758612 3 6 -0.000694300 0.000052102 0.000043644 4 6 -0.001515217 -0.000007021 -0.002284190 5 6 -0.001515004 0.000007740 -0.002283893 6 6 -0.000693958 -0.000052206 0.000044010 7 6 -0.000266127 0.000288287 0.002029494 8 6 -0.000266104 -0.000289186 0.002029682 9 1 -0.000054816 0.000004546 0.000013996 10 1 -0.000165765 0.000006619 -0.000357090 11 1 -0.000165734 -0.000006498 -0.000357038 12 1 -0.000054760 -0.000004558 0.000014051 13 1 -0.000077480 0.000148746 0.000193578 14 1 -0.000077463 -0.000148858 0.000193566 15 16 0.001990499 0.000000114 -0.000161596 16 8 0.004213253 0.000000183 0.000407973 17 8 -0.000243083 0.000000881 -0.003586430 18 1 -0.000026925 0.000035966 0.000271531 19 1 -0.000026918 -0.000036056 0.000271470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213253 RMS 0.001077863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003632458 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81268 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686607 0.713177 -0.449963 2 6 0 -0.686559 -0.713081 -0.450175 3 6 0 -1.836692 -1.414585 -0.110308 4 6 0 -2.978426 -0.697529 0.282118 5 6 0 -2.978477 0.697250 0.282313 6 6 0 -1.836794 1.414500 -0.109903 7 6 0 0.676990 1.307914 -0.603339 8 6 0 0.677076 -1.307680 -0.603746 9 1 0 -1.843921 -2.502606 -0.107306 10 1 0 -3.866625 -1.241199 0.602526 11 1 0 -3.866718 1.240764 0.602869 12 1 0 -1.844102 2.502520 -0.106590 13 1 0 0.943292 1.510259 -1.656513 14 1 0 0.943384 -1.509674 -1.656987 15 16 0 1.652433 0.000032 0.136104 16 8 0 1.430408 -0.000198 1.564627 17 8 0 3.008364 0.000150 -0.354950 18 1 0 0.780798 -2.285635 -0.101571 19 1 0 0.780644 2.285716 -0.100852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426258 0.000000 3 C 2.442423 1.389397 0.000000 4 C 2.788990 2.406065 1.404180 0.000000 5 C 2.406065 2.788989 2.432626 1.394779 0.000000 6 C 1.389397 2.442422 2.829085 2.432627 1.404181 7 C 1.495538 2.442774 3.738138 4.262382 3.810477 8 C 2.442774 1.495537 2.563969 3.810476 4.262383 9 H 3.434828 2.158575 1.088049 2.167269 3.417323 10 H 3.878122 3.391151 2.158431 1.089558 2.156137 11 H 3.391152 3.878121 3.417675 2.156137 1.089558 12 H 2.158575 3.434828 3.917113 3.417323 2.167269 13 H 2.178916 3.009137 4.321316 4.900254 4.449753 14 H 3.009127 2.178915 3.182778 4.449752 4.900244 15 S 2.514589 2.514585 3.773043 4.685378 4.685384 16 O 3.008194 3.008186 3.934443 4.644235 4.644247 17 O 3.764339 3.764335 5.053305 6.060880 6.060884 18 H 3.356714 2.178896 2.758633 4.098909 4.814262 19 H 2.178895 3.356708 4.532412 4.814252 4.098906 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738140 2.615594 0.000000 9 H 3.917113 4.595770 2.833677 0.000000 10 H 3.417676 5.347572 4.701566 2.487235 0.000000 11 H 2.158431 4.701567 5.347574 4.313800 2.481963 12 H 1.088049 2.833681 4.595773 5.005125 4.313801 13 H 3.182773 1.105005 3.019929 5.125591 5.984069 14 H 4.321302 3.019924 1.105005 3.340133 5.321058 15 S 3.773055 1.791317 1.791316 4.306615 5.676108 16 O 3.934467 2.641755 2.641754 4.447318 5.524878 17 O 5.053314 2.684631 2.684627 5.465325 7.051466 18 H 4.532423 3.629895 1.104234 2.633677 4.815094 19 H 2.758637 1.104234 3.629893 5.460440 5.876306 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 5.321055 3.340120 0.000000 14 H 5.984057 5.125574 3.019933 0.000000 15 S 5.676118 4.306635 2.448907 2.448906 0.000000 16 O 5.524899 4.447356 3.590892 3.590892 1.445673 17 O 7.051475 5.465342 2.870369 2.870368 1.442111 18 H 5.876320 5.460453 4.105248 1.745814 2.457746 19 H 4.815093 2.633690 1.745814 4.105244 2.457746 16 17 18 19 16 O 0.000000 17 O 2.484898 0.000000 18 H 2.901971 3.201729 0.000000 19 H 2.901968 3.201736 4.571351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334509 0.7379235 0.6608073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4250552921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885715439334E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203991 0.000002280 0.001663597 2 6 -0.000204047 -0.000002997 0.001663578 3 6 -0.000691756 0.000051255 0.000003706 4 6 -0.001445747 -0.000008011 -0.002201139 5 6 -0.001445569 0.000008674 -0.002200870 6 6 -0.000691475 -0.000051335 0.000004040 7 6 -0.000273504 0.000248278 0.001960396 8 6 -0.000273488 -0.000249111 0.001960585 9 1 -0.000055344 0.000004433 0.000008340 10 1 -0.000156304 0.000006200 -0.000341547 11 1 -0.000156279 -0.000006089 -0.000341500 12 1 -0.000055298 -0.000004442 0.000008390 13 1 -0.000072709 0.000136035 0.000186160 14 1 -0.000072694 -0.000136141 0.000186152 15 16 0.001901073 0.000000098 -0.000048760 16 8 0.004255719 0.000000171 0.000443902 17 8 -0.000303638 0.000000783 -0.003470426 18 1 -0.000027479 0.000034874 0.000257726 19 1 -0.000027470 -0.000034956 0.000257668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255719 RMS 0.001051418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05697 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687546 0.713128 -0.442001 2 6 0 -0.687498 -0.713035 -0.442213 3 6 0 -1.840022 -1.414450 -0.110398 4 6 0 -2.985434 -0.697504 0.271486 5 6 0 -2.985485 0.697228 0.271682 6 6 0 -1.840122 1.414365 -0.109992 7 6 0 0.675597 1.309042 -0.593807 8 6 0 0.675682 -1.308813 -0.594214 9 1 0 -1.847130 -2.502482 -0.106971 10 1 0 -3.876634 -1.241242 0.583310 11 1 0 -3.876726 1.240813 0.583656 12 1 0 -1.847308 2.502395 -0.106253 13 1 0 0.939286 1.518106 -1.646436 14 1 0 0.939379 -1.517527 -1.646910 15 16 0 1.655822 0.000032 0.136075 16 8 0 1.446121 -0.000197 1.566414 17 8 0 3.007264 0.000152 -0.367629 18 1 0 0.779168 -2.284107 -0.086515 19 1 0 0.779014 2.284183 -0.085799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426164 0.000000 3 C 2.442284 1.389387 0.000000 4 C 2.789128 2.406266 1.404213 0.000000 5 C 2.406267 2.789127 2.432540 1.394731 0.000000 6 C 1.389387 2.442283 2.828815 2.432541 1.404214 7 C 1.495432 2.443318 3.738907 4.263579 3.811418 8 C 2.443318 1.495431 2.563982 3.811418 4.263580 9 H 3.434680 2.158530 1.088061 2.167236 3.417217 10 H 3.878287 3.391355 2.158476 1.089552 2.156137 11 H 3.391355 3.878286 3.417644 2.156136 1.089552 12 H 2.158530 3.434680 3.916854 3.417217 2.167236 13 H 2.178356 3.012403 4.322482 4.898038 4.444867 14 H 3.012394 2.178355 3.177509 4.444866 4.898029 15 S 2.516754 2.516750 3.779211 4.695333 4.695338 16 O 3.015808 3.015800 3.951018 4.669235 4.669246 17 O 3.763706 3.763704 5.056031 6.066929 6.066932 18 H 3.355747 2.178508 2.759897 4.100939 4.815524 19 H 2.178506 3.355742 4.532090 4.815514 4.100936 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738909 2.617854 0.000000 9 H 3.916854 4.596615 2.833166 0.000000 10 H 3.417645 5.349052 4.702628 2.487188 0.000000 11 H 2.158476 4.702629 5.349055 4.313755 2.482055 12 H 1.088061 2.833170 4.596617 5.004877 4.313755 13 H 3.177504 1.105110 3.027892 5.128274 5.981543 14 H 4.322469 3.027887 1.105110 3.332593 5.314527 15 S 3.779221 1.790831 1.790829 4.311881 5.687605 16 O 3.951040 2.640903 2.640902 4.461743 5.553234 17 O 5.056039 2.683471 2.683469 5.467747 7.059278 18 H 4.532100 3.630260 1.104385 2.635440 4.817959 19 H 2.759900 1.104385 3.630258 5.459783 5.878043 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 5.314524 3.332580 0.000000 14 H 5.981532 5.128258 3.035634 0.000000 15 S 5.687614 4.311898 2.448534 2.448533 0.000000 16 O 5.553253 4.461777 3.589503 3.589503 1.445630 17 O 7.059284 5.467761 2.866368 2.866367 1.442260 18 H 5.878056 5.459796 4.112884 1.745894 2.456697 19 H 4.817957 2.635451 1.745894 4.112880 2.456697 16 17 18 19 16 O 0.000000 17 O 2.485496 0.000000 18 H 2.897110 3.203323 0.000000 19 H 2.897107 3.203329 4.568289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379010 0.7358289 0.6586431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3149685210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891058659679E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218969 0.000000211 0.001580852 2 6 -0.000219017 -0.000000860 0.001580833 3 6 -0.000682065 0.000050346 -0.000029390 4 6 -0.001376414 -0.000008787 -0.002124021 5 6 -0.001376264 0.000009406 -0.002123779 6 6 -0.000681831 -0.000050409 -0.000029086 7 6 -0.000276348 0.000221380 0.001905647 8 6 -0.000276336 -0.000222161 0.001905823 9 1 -0.000055134 0.000004321 0.000003561 10 1 -0.000147248 0.000005847 -0.000327349 11 1 -0.000147227 -0.000005743 -0.000327307 12 1 -0.000055097 -0.000004329 0.000003607 13 1 -0.000068387 0.000127386 0.000180997 14 1 -0.000068373 -0.000127485 0.000180989 15 16 0.001814501 0.000000085 0.000032568 16 8 0.004251394 0.000000167 0.000456304 17 8 -0.000361141 0.000000700 -0.003365651 18 1 -0.000028025 0.000034424 0.000247728 19 1 -0.000028016 -0.000034501 0.000247674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251394 RMS 0.001025023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485285 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30127 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688571 0.713071 -0.434205 2 6 0 -0.688523 -0.712981 -0.434417 3 6 0 -1.843389 -1.414312 -0.110641 4 6 0 -2.992292 -0.697484 0.260929 5 6 0 -2.992342 0.697211 0.261126 6 6 0 -1.843488 1.414227 -0.110233 7 6 0 0.674158 1.310092 -0.584260 8 6 0 0.674244 -1.309867 -0.584666 9 1 0 -1.850404 -2.502355 -0.106888 10 1 0 -3.886346 -1.241286 0.564340 11 1 0 -3.886436 1.240863 0.564687 12 1 0 -1.850580 2.502269 -0.106167 13 1 0 0.935403 1.525738 -1.636291 14 1 0 0.935496 -1.525164 -1.636766 15 16 0 1.659144 0.000033 0.136172 16 8 0 1.462197 -0.000196 1.568276 17 8 0 3.005925 0.000155 -0.380289 18 1 0 0.777462 -2.282521 -0.071565 19 1 0 0.777309 2.282592 -0.070853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426052 0.000000 3 C 2.442142 1.389392 0.000000 4 C 2.789266 2.406469 1.404238 0.000000 5 C 2.406470 2.789265 2.432454 1.394695 0.000000 6 C 1.389392 2.442141 2.828540 2.432455 1.404238 7 C 1.495320 2.443804 3.739617 4.264688 3.812286 8 C 2.443804 1.495320 2.563997 3.812286 4.264689 9 H 3.434524 2.158495 1.088072 2.167200 3.417116 10 H 3.878449 3.391561 2.158520 1.089546 2.156143 11 H 3.391562 3.878448 3.417611 2.156143 1.089546 12 H 2.158495 3.434524 3.916590 3.417116 2.167200 13 H 2.177781 3.015543 4.323562 4.895809 4.440025 14 H 3.015534 2.177780 3.172310 4.440025 4.895800 15 S 2.519031 2.519028 3.785370 4.705098 4.705103 16 O 3.023985 3.023978 3.968045 4.694448 4.694458 17 O 3.763038 3.763036 5.058584 6.072600 6.072603 18 H 3.354748 2.178125 2.761191 4.102919 4.816732 19 H 2.178124 3.354743 4.531748 4.816723 4.102915 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739619 2.619959 0.000000 9 H 3.916590 4.597396 2.832692 0.000000 10 H 3.417612 5.350421 4.703604 2.487147 0.000000 11 H 2.158520 4.703604 5.350424 4.313713 2.482149 12 H 1.088072 2.832695 4.597398 5.004624 4.313713 13 H 3.172305 1.105224 3.035585 5.130821 5.979001 14 H 4.323550 3.035580 1.105225 3.325157 5.308071 15 S 3.785379 1.790384 1.790383 4.317169 5.698829 16 O 3.968065 2.640317 2.640316 4.476640 5.581676 17 O 5.058590 2.682290 2.682288 5.470031 7.066604 18 H 4.531757 3.630482 1.104528 2.637282 4.820752 19 H 2.761193 1.104528 3.630480 5.459111 5.879699 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 5.308068 3.325145 0.000000 14 H 5.978991 5.130806 3.050902 0.000000 15 S 5.698837 4.317184 2.448102 2.448101 0.000000 16 O 5.581693 4.476671 3.588208 3.588208 1.445583 17 O 7.066610 5.470042 2.862168 2.862169 1.442412 18 H 5.879711 5.459122 4.120212 1.745972 2.455721 19 H 4.820750 2.637292 1.745972 4.120208 2.455722 16 17 18 19 16 O 0.000000 17 O 2.485961 0.000000 18 H 2.892568 3.204991 0.000000 19 H 2.892566 3.204996 4.565113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421168 0.7337368 0.6565151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2038128893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896254399364E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227663 -0.000001275 0.001507483 2 6 -0.000227706 0.000000680 0.001507463 3 6 -0.000667353 0.000049428 -0.000056391 4 6 -0.001308326 -0.000009401 -0.002051947 5 6 -0.001308199 0.000009985 -0.002051726 6 6 -0.000667159 -0.000049479 -0.000056114 7 6 -0.000276031 0.000203157 0.001859962 8 6 -0.000276021 -0.000203893 0.001860120 9 1 -0.000054373 0.000004218 -0.000000375 10 1 -0.000138607 0.000005553 -0.000314316 11 1 -0.000138589 -0.000005456 -0.000314278 12 1 -0.000054342 -0.000004223 -0.000000333 13 1 -0.000064459 0.000121399 0.000177278 14 1 -0.000064445 -0.000121493 0.000177270 15 16 0.001730978 0.000000072 0.000091025 16 8 0.004214429 0.000000167 0.000452454 17 8 -0.000415150 0.000000634 -0.003267898 18 1 -0.000028497 0.000034407 0.000240186 19 1 -0.000028488 -0.000034480 0.000240135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214429 RMS 0.000998531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54557 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689659 0.713007 -0.426549 2 6 0 -0.689612 -0.712920 -0.426762 3 6 0 -1.846768 -1.414173 -0.111014 4 6 0 -2.998993 -0.697469 0.250435 5 6 0 -2.999043 0.697198 0.250633 6 6 0 -1.846867 1.414088 -0.110605 7 6 0 0.672686 1.311095 -0.574666 8 6 0 0.672772 -1.310874 -0.575071 9 1 0 -1.853715 -2.502227 -0.107022 10 1 0 -3.895767 -1.241331 0.545581 11 1 0 -3.895856 1.240913 0.545931 12 1 0 -1.853889 2.502140 -0.106298 13 1 0 0.931636 1.533272 -1.626033 14 1 0 0.931730 -1.532704 -1.626509 15 16 0 1.662398 0.000033 0.136367 16 8 0 1.478539 -0.000196 1.570162 17 8 0 3.004349 0.000157 -0.392938 18 1 0 0.775684 -2.280871 -0.056611 19 1 0 0.775532 2.280937 -0.055902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425927 0.000000 3 C 2.441999 1.389412 0.000000 4 C 2.789404 2.406673 1.404255 0.000000 5 C 2.406674 2.789403 2.432368 1.394667 0.000000 6 C 1.389412 2.441999 2.828261 2.432369 1.404255 7 C 1.495204 2.444252 3.740283 4.265718 3.813080 8 C 2.444252 1.495203 2.564001 3.813081 4.265720 9 H 3.434363 2.158469 1.088083 2.167161 3.417018 10 H 3.878608 3.391769 2.158561 1.089541 2.156155 11 H 3.391769 3.878608 3.417575 2.156155 1.089541 12 H 2.158469 3.434363 3.916322 3.417018 2.167161 13 H 2.177198 3.018621 4.324609 4.893585 4.435214 14 H 3.018613 2.177198 3.167149 4.435214 4.893578 15 S 2.521384 2.521381 3.791494 4.714667 4.714671 16 O 3.032589 3.032582 3.985393 4.719763 4.719772 17 O 3.762310 3.762309 5.060943 6.077888 6.077891 18 H 3.353713 2.177745 2.762496 4.104830 4.817869 19 H 2.177744 3.353709 4.531373 4.817861 4.104827 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740284 2.621969 0.000000 9 H 3.916322 4.598132 2.832230 0.000000 10 H 3.417576 5.351691 4.704492 2.487111 0.000000 11 H 2.158561 4.704492 5.351693 4.313674 2.482244 12 H 1.088083 2.832232 4.598134 5.004366 4.313674 13 H 3.167144 1.105346 3.043139 5.133305 5.976466 14 H 4.324598 3.043135 1.105346 3.317759 5.301660 15 S 3.791502 1.789967 1.789966 4.322452 5.709784 16 O 3.985411 2.639919 2.639917 4.491883 5.610110 17 O 5.060949 2.681088 2.681086 5.472153 7.073450 18 H 4.531381 3.630594 1.104666 2.639182 4.823456 19 H 2.762498 1.104666 3.630592 5.458407 5.881257 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301658 3.317748 0.000000 14 H 5.976457 5.133291 3.065975 0.000000 15 S 5.709791 4.322465 2.447629 2.447629 0.000000 16 O 5.610126 4.491912 3.586961 3.586961 1.445536 17 O 7.073455 5.472162 2.857814 2.857815 1.442565 18 H 5.881268 5.458417 4.127359 1.746049 2.454796 19 H 4.823454 2.639190 1.746049 4.127355 2.454796 16 17 18 19 16 O 0.000000 17 O 2.486334 0.000000 18 H 2.888230 3.206735 0.000000 19 H 2.888229 3.206739 4.561808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461277 0.7316609 0.6544269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0925646237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901306790237E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231967 -0.000002323 0.001441405 2 6 -0.000232002 0.000001772 0.001441384 3 6 -0.000649212 0.000048518 -0.000078138 4 6 -0.001242120 -0.000009904 -0.001984123 5 6 -0.001242012 0.000010457 -0.001983924 6 6 -0.000649047 -0.000048557 -0.000077886 7 6 -0.000273517 0.000190573 0.001819793 8 6 -0.000273510 -0.000191272 0.001819933 9 1 -0.000053209 0.000004122 -0.000003560 10 1 -0.000130375 0.000005309 -0.000302273 11 1 -0.000130361 -0.000005218 -0.000302239 12 1 -0.000053183 -0.000004126 -0.000003521 13 1 -0.000060877 0.000117118 0.000174459 14 1 -0.000060865 -0.000117206 0.000174450 15 16 0.001650559 0.000000062 0.000132873 16 8 0.004154862 0.000000168 0.000437497 17 8 -0.000465453 0.000000577 -0.003174437 18 1 -0.000028860 0.000034676 0.000234177 19 1 -0.000028851 -0.000034746 0.000234131 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154862 RMS 0.000971968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507568 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78987 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690794 0.712938 -0.419012 2 6 0 -0.690746 -0.712853 -0.419224 3 6 0 -1.850144 -1.414033 -0.111501 4 6 0 -3.005536 -0.697457 0.239994 5 6 0 -3.005585 0.697190 0.240193 6 6 0 -1.850242 1.413947 -0.111091 7 6 0 0.671191 1.312071 -0.565006 8 6 0 0.671276 -1.311853 -0.565410 9 1 0 -1.857040 -2.502096 -0.107340 10 1 0 -3.904907 -1.241376 0.527005 11 1 0 -3.904995 1.240963 0.527357 12 1 0 -1.857213 2.502009 -0.106614 13 1 0 0.927976 1.540787 -1.615634 14 1 0 0.928072 -1.540224 -1.616111 15 16 0 1.665585 0.000033 0.136636 16 8 0 1.495074 -0.000195 1.572033 17 8 0 3.002536 0.000160 -0.405581 18 1 0 0.773838 -2.279151 -0.041578 19 1 0 0.773686 2.279213 -0.040872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425791 0.000000 3 C 2.441856 1.389442 0.000000 4 C 2.789540 2.406877 1.404265 0.000000 5 C 2.406877 2.789540 2.432282 1.394647 0.000000 6 C 1.389442 2.441855 2.827980 2.432282 1.404265 7 C 1.495084 2.444676 3.740914 4.266679 3.813804 8 C 2.444676 1.495084 2.563988 3.813805 4.266680 9 H 3.434197 2.158449 1.088093 2.167120 3.416924 10 H 3.878764 3.391978 2.158599 1.089537 2.156172 11 H 3.391978 3.878764 3.417536 2.156172 1.089537 12 H 2.158449 3.434197 3.916051 3.416924 2.167120 13 H 2.176615 3.021680 4.325659 4.891381 4.430424 14 H 3.021673 2.176615 3.162002 4.430424 4.891374 15 S 2.523786 2.523783 3.797565 4.724039 4.724043 16 O 3.041519 3.041513 4.002963 4.745103 4.745111 17 O 3.761505 3.761504 5.063095 6.082793 6.082795 18 H 3.352641 2.177364 2.763803 4.106667 4.818926 19 H 2.177363 3.352637 4.530953 4.818918 4.106664 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740915 2.623923 0.000000 9 H 3.916051 4.598834 2.831764 0.000000 10 H 3.417537 5.352872 4.705294 2.487080 0.000000 11 H 2.158599 4.705293 5.352874 4.313636 2.482339 12 H 1.088093 2.831766 4.598836 5.004106 4.313636 13 H 3.161998 1.105472 3.050642 5.135773 5.973951 14 H 4.325649 3.050638 1.105472 3.310353 5.295275 15 S 3.797573 1.789571 1.789570 4.327708 5.720477 16 O 4.002979 2.639652 2.639650 4.507380 5.638476 17 O 5.063099 2.679869 2.679869 5.474095 7.079823 18 H 4.530961 3.630618 1.104801 2.641127 4.826067 19 H 2.763804 1.104801 3.630617 5.457660 5.882709 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295273 3.310342 0.000000 14 H 5.973943 5.135761 3.081011 0.000000 15 S 5.720483 4.327720 2.447128 2.447128 0.000000 16 O 5.638490 4.507406 3.585728 3.585727 1.445489 17 O 7.079827 5.474102 2.853342 2.853343 1.442719 18 H 5.882718 5.457670 4.134409 1.746126 2.453906 19 H 4.826065 2.641134 1.746126 4.134406 2.453906 16 17 18 19 16 O 0.000000 17 O 2.486644 0.000000 18 H 2.884019 3.208559 0.000000 19 H 2.884018 3.208562 4.558364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499570 0.7296101 0.6523805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9819005117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906218912330E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233211 -0.000003019 0.001381098 2 6 -0.000233242 0.000002505 0.001381075 3 6 -0.000628776 0.000047614 -0.000095461 4 6 -0.001178151 -0.000010299 -0.001919867 5 6 -0.001178060 0.000010826 -0.001919688 6 6 -0.000628637 -0.000047645 -0.000095233 7 6 -0.000269484 0.000181586 0.001782813 8 6 -0.000269477 -0.000182253 0.001782934 9 1 -0.000051761 0.000004033 -0.000006097 10 1 -0.000122540 0.000005108 -0.000291067 11 1 -0.000122528 -0.000005022 -0.000291037 12 1 -0.000051739 -0.000004036 -0.000006063 13 1 -0.000057603 0.000113893 0.000172174 14 1 -0.000057590 -0.000113976 0.000172163 15 16 0.001573221 0.000000054 0.000162629 16 8 0.004079755 0.000000169 0.000415059 17 8 -0.000511985 0.000000528 -0.003083556 18 1 -0.000029101 0.000035129 0.000229083 19 1 -0.000029092 -0.000035198 0.000229041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079755 RMS 0.000945416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557127 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03417 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691963 0.712864 -0.411575 2 6 0 -0.691915 -0.712782 -0.411788 3 6 0 -1.853503 -1.413891 -0.112086 4 6 0 -3.011921 -0.697449 0.229597 5 6 0 -3.011970 0.697184 0.229797 6 6 0 -1.853600 1.413806 -0.111674 7 6 0 0.669677 1.313032 -0.555266 8 6 0 0.669762 -1.312817 -0.555670 9 1 0 -1.860362 -2.501965 -0.107815 10 1 0 -3.913776 -1.241421 0.508583 11 1 0 -3.913863 1.241013 0.508937 12 1 0 -1.860533 2.501878 -0.107087 13 1 0 0.924417 1.548334 -1.605074 14 1 0 0.924513 -1.547777 -1.605551 15 16 0 1.668705 0.000033 0.136964 16 8 0 1.511754 -0.000194 1.573861 17 8 0 3.000491 0.000162 -0.418220 18 1 0 0.771930 -2.277357 -0.026420 19 1 0 0.771778 2.277414 -0.025716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441712 1.389483 0.000000 4 C 2.789676 2.407081 1.404268 0.000000 5 C 2.407081 2.789676 2.432194 1.394633 0.000000 6 C 1.389483 2.441712 2.827697 2.432195 1.404268 7 C 1.494962 2.445085 3.741518 4.267576 3.814461 8 C 2.445085 1.494961 2.563953 3.814462 4.267577 9 H 3.434028 2.158435 1.088104 2.167075 3.416832 10 H 3.878918 3.392186 2.158634 1.089532 2.156192 11 H 3.392187 3.878917 3.417495 2.156192 1.089532 12 H 2.158435 3.434028 3.915779 3.416832 2.167075 13 H 2.176036 3.024750 4.326735 4.889204 4.425647 14 H 3.024743 2.176035 3.156856 4.425646 4.889198 15 S 2.526217 2.526215 3.803572 4.733215 4.733218 16 O 3.050701 3.050695 4.020686 4.770414 4.770422 17 O 3.760612 3.760611 5.065030 6.087317 6.087319 18 H 3.351529 2.176981 2.765106 4.108429 4.819901 19 H 2.176980 3.351526 4.530485 4.819894 4.108426 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741519 2.625849 0.000000 9 H 3.915779 4.599512 2.831285 0.000000 10 H 3.417495 5.353975 4.706013 2.487053 0.000000 11 H 2.158634 4.706013 5.353976 4.313599 2.482434 12 H 1.088104 2.831286 4.599513 5.003843 4.313599 13 H 3.156853 1.105602 3.058151 5.138259 5.971465 14 H 4.326726 3.058148 1.105602 3.302910 5.288900 15 S 3.803578 1.789191 1.789191 4.332923 5.730916 16 O 4.020700 2.639477 2.639475 4.523058 5.666731 17 O 5.065033 2.678639 2.678638 5.475845 7.085731 18 H 4.530492 3.630569 1.104935 2.643111 4.828585 19 H 2.765108 1.104935 3.630567 5.456864 5.884054 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288898 3.302901 0.000000 14 H 5.971457 5.138247 3.096111 0.000000 15 S 5.730922 4.332933 2.446609 2.446609 0.000000 16 O 5.666744 4.523082 3.584485 3.584484 1.445444 17 O 7.085734 5.475851 2.848779 2.848781 1.442873 18 H 5.884063 5.456873 4.141415 1.746203 2.453040 19 H 4.828584 2.643117 1.746203 4.141412 2.453040 16 17 18 19 16 O 0.000000 17 O 2.486910 0.000000 18 H 2.879880 3.210465 0.000000 19 H 2.879880 3.210467 4.554771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536229 0.7275904 0.6503770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8722881778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910993307097E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232316 -0.000003451 0.001325427 2 6 -0.000232342 0.000002967 0.001325406 3 6 -0.000606894 0.000046719 -0.000109103 4 6 -0.001116571 -0.000010618 -0.001858612 5 6 -0.001116492 0.000011123 -0.001858451 6 6 -0.000606776 -0.000046741 -0.000108896 7 6 -0.000264397 0.000174839 0.001747531 8 6 -0.000264391 -0.000175476 0.001747633 9 1 -0.000050118 0.000003950 -0.000008095 10 1 -0.000115083 0.000004942 -0.000280565 11 1 -0.000115073 -0.000004859 -0.000280538 12 1 -0.000050100 -0.000003952 -0.000008063 13 1 -0.000054599 0.000111297 0.000170187 14 1 -0.000054587 -0.000111375 0.000170174 15 16 0.001498901 0.000000047 0.000183545 16 8 0.003994051 0.000000169 0.000387683 17 8 -0.000554786 0.000000487 -0.002994226 18 1 -0.000029218 0.000035699 0.000224501 19 1 -0.000029211 -0.000035766 0.000224463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994051 RMS 0.000918965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629064 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27847 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693157 0.712787 -0.404225 2 6 0 -0.693110 -0.712708 -0.404438 3 6 0 -1.856836 -1.413749 -0.112754 4 6 0 -3.018150 -0.697444 0.219236 5 6 0 -3.018198 0.697182 0.219437 6 6 0 -1.856932 1.413664 -0.112342 7 6 0 0.668150 1.313987 -0.545441 8 6 0 0.668235 -1.313776 -0.545844 9 1 0 -1.863667 -2.501833 -0.108423 10 1 0 -3.922385 -1.241465 0.490293 11 1 0 -3.922471 1.241062 0.490648 12 1 0 -1.863838 2.501746 -0.107693 13 1 0 0.920949 1.555947 -1.594341 14 1 0 0.921047 -1.555395 -1.594821 15 16 0 1.671759 0.000033 0.137337 16 8 0 1.528541 -0.000194 1.575624 17 8 0 2.998215 0.000164 -0.430854 18 1 0 0.769965 -2.275484 -0.011109 19 1 0 0.769813 2.275536 -0.010407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425495 0.000000 3 C 2.441569 1.389531 0.000000 4 C 2.789811 2.407283 1.404265 0.000000 5 C 2.407284 2.789811 2.432107 1.394625 0.000000 6 C 1.389531 2.441569 2.827413 2.432107 1.404265 7 C 1.494837 2.445486 3.742100 4.268417 3.815055 8 C 2.445486 1.494837 2.563893 3.815055 4.268418 9 H 3.433857 2.158425 1.088114 2.167028 3.416743 10 H 3.879069 3.392395 2.158666 1.089528 2.156216 11 H 3.392395 3.879069 3.417450 2.156216 1.089528 12 H 2.158425 3.433857 3.915504 3.416743 2.167028 13 H 2.175462 3.027847 4.327851 4.887058 4.420877 14 H 3.027840 2.175462 3.151701 4.420877 4.887052 15 S 2.528663 2.528661 3.809503 4.742197 4.742199 16 O 3.060079 3.060074 4.038507 4.795659 4.795666 17 O 3.759623 3.759623 5.066741 6.091463 6.091464 18 H 3.350378 2.176595 2.766406 4.110120 4.820796 19 H 2.176594 3.350374 4.529966 4.820790 4.110117 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742101 2.627763 0.000000 9 H 3.915504 4.600170 2.830786 0.000000 10 H 3.417451 5.355005 4.706655 2.487028 0.000000 11 H 2.158666 4.706655 5.355007 4.313563 2.482527 12 H 1.088114 2.830787 4.600171 5.003579 4.313563 13 H 3.151697 1.105733 3.065701 5.140781 5.969012 14 H 4.327842 3.065698 1.105733 3.295414 5.282526 15 S 3.809508 1.788824 1.788824 4.338084 5.741110 16 O 4.038521 2.639368 2.639366 4.538865 5.694848 17 O 5.066743 2.677399 2.677399 5.477394 7.091181 18 H 4.529972 3.630452 1.105067 2.645132 4.831019 19 H 2.766407 1.105067 3.630451 5.456014 5.885297 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282524 3.295405 0.000000 14 H 5.969005 5.140770 3.111342 0.000000 15 S 5.741114 4.338093 2.446077 2.446077 0.000000 16 O 5.694859 4.538886 3.583214 3.583214 1.445401 17 O 7.091184 5.477399 2.844152 2.844153 1.443027 18 H 5.885305 5.456021 4.148408 1.746281 2.452193 19 H 4.831017 2.645138 1.746281 4.148406 2.452193 16 17 18 19 16 O 0.000000 17 O 2.487147 0.000000 18 H 2.875780 3.212454 0.000000 19 H 2.875780 3.212455 4.551021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571397 0.7256057 0.6484166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7640499897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915632233147E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229919 -0.000003680 0.001273532 2 6 -0.000229942 0.000003225 0.001273512 3 6 -0.000584171 0.000045829 -0.000119713 4 6 -0.001057417 -0.000010874 -0.001799887 5 6 -0.001057350 0.000011359 -0.001799740 6 6 -0.000584071 -0.000045846 -0.000119526 7 6 -0.000258587 0.000169441 0.001713024 8 6 -0.000258582 -0.000170053 0.001713108 9 1 -0.000048347 0.000003870 -0.000009647 10 1 -0.000107984 0.000004803 -0.000270655 11 1 -0.000107975 -0.000004723 -0.000270630 12 1 -0.000048331 -0.000003871 -0.000009619 13 1 -0.000051832 0.000109050 0.000168344 14 1 -0.000051821 -0.000109124 0.000168329 15 16 0.001427502 0.000000040 0.000197960 16 8 0.003901210 0.000000168 0.000357168 17 8 -0.000593950 0.000000452 -0.002905872 18 1 -0.000029221 0.000036337 0.000220174 19 1 -0.000029214 -0.000036402 0.000220139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901210 RMS 0.000892689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718274 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52277 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694371 0.712707 -0.396950 2 6 0 -0.694324 -0.712631 -0.397163 3 6 0 -1.860136 -1.413607 -0.113496 4 6 0 -3.024224 -0.697441 0.208904 5 6 0 -3.024272 0.697182 0.209106 6 6 0 -1.860232 1.413521 -0.113082 7 6 0 0.666612 1.314941 -0.535526 8 6 0 0.666698 -1.314733 -0.535928 9 1 0 -1.866947 -2.501701 -0.109143 10 1 0 -3.930742 -1.241508 0.472115 11 1 0 -3.930827 1.241111 0.472472 12 1 0 -1.867116 2.501613 -0.108411 13 1 0 0.917566 1.563645 -1.583431 14 1 0 0.917665 -1.563097 -1.583912 15 16 0 1.674749 0.000033 0.137746 16 8 0 1.545407 -0.000193 1.577308 17 8 0 2.995711 0.000166 -0.443480 18 1 0 0.767947 -2.273529 0.004372 19 1 0 0.767797 2.273576 0.005072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425337 0.000000 3 C 2.441427 1.389587 0.000000 4 C 2.789945 2.407485 1.404257 0.000000 5 C 2.407485 2.789945 2.432018 1.394622 0.000000 6 C 1.389587 2.441426 2.827128 2.432018 1.404257 7 C 1.494712 2.445881 3.742664 4.269207 3.815590 8 C 2.445881 1.494712 2.563809 3.815591 4.269208 9 H 3.433683 2.158419 1.088124 2.166979 3.416655 10 H 3.879217 3.392603 2.158695 1.089524 2.156242 11 H 3.392603 3.879217 3.417403 2.156242 1.089524 12 H 2.158419 3.433683 3.915229 3.416655 2.166979 13 H 2.174896 3.030982 4.329015 4.884945 4.416111 14 H 3.030976 2.174896 3.146529 4.416111 4.884940 15 S 2.531113 2.531111 3.815352 4.750988 4.750990 16 O 3.069614 3.069609 4.056388 4.820811 4.820817 17 O 3.758535 3.758534 5.068224 6.095234 6.095235 18 H 3.349185 2.176206 2.767703 4.111746 4.821615 19 H 2.176205 3.349182 4.529394 4.821609 4.111743 6 7 8 9 10 6 C 0.000000 7 C 2.563809 0.000000 8 C 3.742665 2.629674 0.000000 9 H 3.915229 4.600812 2.830264 0.000000 10 H 3.417404 5.355972 4.707224 2.487005 0.000000 11 H 2.158695 4.707224 5.355973 4.313527 2.482619 12 H 1.088124 2.830264 4.600813 5.003314 4.313527 13 H 3.146526 1.105865 3.073314 5.143352 5.966594 14 H 4.329007 3.073311 1.105865 3.287853 5.276145 15 S 3.815357 1.788468 1.788467 4.343182 5.751065 16 O 4.056400 2.639304 2.639302 4.554758 5.722807 17 O 5.068226 2.676155 2.676155 5.478737 7.096183 18 H 4.529399 3.630272 1.105200 2.647190 4.833376 19 H 2.767704 1.105200 3.630271 5.455107 5.886443 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276143 3.287845 0.000000 14 H 5.966588 5.143343 3.126742 0.000000 15 S 5.751069 4.343190 2.445539 2.445539 0.000000 16 O 5.722818 4.554777 3.581905 3.581905 1.445361 17 O 7.096185 5.478740 2.839479 2.839481 1.443179 18 H 5.886450 5.455114 4.155408 1.746361 2.451360 19 H 4.833375 2.647195 1.746361 4.155405 2.451360 16 17 18 19 16 O 0.000000 17 O 2.487361 0.000000 18 H 2.871695 3.214528 0.000000 19 H 2.871695 3.214529 4.547106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605192 0.7236584 0.6464996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6574073070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920137796543E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226458 -0.000003764 0.001224751 2 6 -0.000226479 0.000003335 0.001224734 3 6 -0.000561053 0.000044947 -0.000127841 4 6 -0.001000649 -0.000011094 -0.001743308 5 6 -0.001000592 0.000011561 -0.001743175 6 6 -0.000560967 -0.000044958 -0.000127671 7 6 -0.000252287 0.000164819 0.001678739 8 6 -0.000252281 -0.000165408 0.001678808 9 1 -0.000046498 0.000003793 -0.000010837 10 1 -0.000101220 0.000004686 -0.000261244 11 1 -0.000101213 -0.000004610 -0.000261222 12 1 -0.000046485 -0.000003794 -0.000010811 13 1 -0.000049271 0.000106976 0.000166549 14 1 -0.000049260 -0.000107047 0.000166533 15 16 0.001358916 0.000000033 0.000207558 16 8 0.003803647 0.000000168 0.000324785 17 8 -0.000629617 0.000000422 -0.002818202 18 1 -0.000029119 0.000037008 0.000215943 19 1 -0.000029112 -0.000037072 0.000215911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803647 RMS 0.000866651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822965 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76708 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695599 0.712625 -0.389741 2 6 0 -0.695552 -0.712551 -0.389954 3 6 0 -1.863397 -1.413464 -0.114301 4 6 0 -3.030146 -0.697440 0.198596 5 6 0 -3.030194 0.697184 0.198798 6 6 0 -1.863492 1.413378 -0.113887 7 6 0 0.665068 1.315896 -0.525520 8 6 0 0.665153 -1.315692 -0.525922 9 1 0 -1.870192 -2.501568 -0.109959 10 1 0 -3.938854 -1.241551 0.454033 11 1 0 -3.938939 1.241159 0.454392 12 1 0 -1.870360 2.501480 -0.109225 13 1 0 0.914262 1.571438 -1.572340 14 1 0 0.914361 -1.570895 -1.572822 15 16 0 1.677675 0.000033 0.138185 16 8 0 1.562334 -0.000192 1.578899 17 8 0 2.992982 0.000168 -0.456094 18 1 0 0.765883 -2.271489 0.020031 19 1 0 0.765733 2.271531 0.020728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425176 0.000000 3 C 2.441285 1.389650 0.000000 4 C 2.790078 2.407686 1.404243 0.000000 5 C 2.407686 2.790078 2.431929 1.394624 0.000000 6 C 1.389650 2.441285 2.826842 2.431929 1.404243 7 C 1.494585 2.446275 3.743213 4.269950 3.816071 8 C 2.446275 1.494585 2.563700 3.816072 4.269951 9 H 3.433509 2.158416 1.088134 2.166928 3.416570 10 H 3.879364 3.392811 2.158722 1.089521 2.156270 11 H 3.392811 3.879364 3.417354 2.156270 1.089521 12 H 2.158416 3.433509 3.914954 3.416570 2.166928 13 H 2.174339 3.034162 4.330231 4.882866 4.411347 14 H 3.034157 2.174339 3.141338 4.411347 4.882861 15 S 2.533559 2.533557 3.821114 4.759590 4.759593 16 O 3.079272 3.079267 4.074297 4.845851 4.845856 17 O 3.757343 3.757342 5.069476 6.098635 6.098636 18 H 3.347951 2.175814 2.769001 4.113314 4.822362 19 H 2.175813 3.347948 4.528768 4.822357 4.113312 6 7 8 9 10 6 C 0.000000 7 C 2.563700 0.000000 8 C 3.743213 2.631589 0.000000 9 H 3.914954 4.601442 2.829718 0.000000 10 H 3.417354 5.356879 4.707727 2.486984 0.000000 11 H 2.158722 4.707726 5.356881 4.313492 2.482710 12 H 1.088134 2.829718 4.601443 5.003049 4.313492 13 H 3.141335 1.105998 3.081001 5.145981 5.964212 14 H 4.330224 3.080999 1.105998 3.280222 5.269754 15 S 3.821119 1.788120 1.788120 4.348212 5.760789 16 O 4.074309 2.639272 2.639270 4.570707 5.750597 17 O 5.069478 2.674910 2.674911 5.479868 7.100742 18 H 4.528774 3.630031 1.105331 2.649288 4.835667 19 H 2.769002 1.105332 3.630030 5.454141 5.887498 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269752 3.280214 0.000000 14 H 5.964207 5.145972 3.142333 0.000000 15 S 5.760793 4.348219 2.444996 2.444996 0.000000 16 O 5.750606 4.570724 3.580548 3.580547 1.445324 17 O 7.100744 5.479870 2.834779 2.834781 1.443329 18 H 5.887505 5.454147 4.162421 1.746441 2.450538 19 H 4.835666 2.649292 1.746441 4.162419 2.450538 16 17 18 19 16 O 0.000000 17 O 2.487558 0.000000 18 H 2.867611 3.216689 0.000000 19 H 2.867612 3.216689 4.543020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637706 0.7217499 0.6446255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5525119411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924512019137E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222290 -0.000003662 0.001178577 2 6 -0.000222308 0.000003254 0.001178557 3 6 -0.000537758 0.000044070 -0.000133960 4 6 -0.000946245 -0.000011205 -0.001688562 5 6 -0.000946195 0.000011655 -0.001688442 6 6 -0.000537685 -0.000044077 -0.000133807 7 6 -0.000245649 0.000160613 0.001644369 8 6 -0.000245643 -0.000161180 0.001644424 9 1 -0.000044608 0.000003718 -0.000011731 10 1 -0.000094771 0.000004587 -0.000252252 11 1 -0.000094765 -0.000004514 -0.000252232 12 1 -0.000044597 -0.000003719 -0.000011707 13 1 -0.000046891 0.000104967 0.000164746 14 1 -0.000046881 -0.000105035 0.000164729 15 16 0.001293016 0.000000028 0.000213579 16 8 0.003703061 0.000000165 0.000291427 17 8 -0.000661946 0.000000396 -0.002731109 18 1 -0.000028925 0.000037690 0.000211712 19 1 -0.000028918 -0.000037753 0.000211683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703061 RMS 0.000840897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003941431 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01138 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696838 0.712541 -0.382591 2 6 0 -0.696791 -0.712470 -0.382804 3 6 0 -1.866615 -1.413321 -0.115163 4 6 0 -3.035918 -0.697441 0.188307 5 6 0 -3.035966 0.697188 0.188511 6 6 0 -1.866710 1.413235 -0.114747 7 6 0 0.663517 1.316855 -0.515423 8 6 0 0.663603 -1.316655 -0.515825 9 1 0 -1.873398 -2.501435 -0.110856 10 1 0 -3.946729 -1.241594 0.436035 11 1 0 -3.946813 1.241206 0.436396 12 1 0 -1.873565 2.501348 -0.110120 13 1 0 0.911030 1.579332 -1.561066 14 1 0 0.911130 -1.578793 -1.561549 15 16 0 1.680539 0.000033 0.138647 16 8 0 1.579306 -0.000192 1.580388 17 8 0 2.990029 0.000169 -0.468692 18 1 0 0.763776 -2.269360 0.035870 19 1 0 0.763626 2.269397 0.036565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.441145 1.389717 0.000000 4 C 2.790210 2.407885 1.404225 0.000000 5 C 2.407885 2.790210 2.431840 1.394629 0.000000 6 C 1.389717 2.441145 2.826557 2.431840 1.404225 7 C 1.494458 2.446668 3.743747 4.270650 3.816502 8 C 2.446668 1.494458 2.563568 3.816502 4.270651 9 H 3.433333 2.158416 1.088144 2.166876 3.416486 10 H 3.879508 3.393018 2.158746 1.089517 2.156300 11 H 3.393018 3.879508 3.417303 2.156300 1.089517 12 H 2.158416 3.433333 3.914678 3.416486 2.166876 13 H 2.173791 3.037391 4.331503 4.880820 4.406583 14 H 3.037386 2.173791 3.136126 4.406583 4.880816 15 S 2.535996 2.535994 3.826786 4.768008 4.768010 16 O 3.089029 3.089025 4.092212 4.870764 4.870769 17 O 3.756045 3.756045 5.070497 6.101668 6.101669 18 H 3.346675 2.175420 2.770302 4.114832 4.823042 19 H 2.175419 3.346673 4.528091 4.823038 4.114830 6 7 8 9 10 6 C 0.000000 7 C 2.563568 0.000000 8 C 3.743748 2.633510 0.000000 9 H 3.914678 4.602060 2.829148 0.000000 10 H 3.417303 5.357733 4.708167 2.486965 0.000000 11 H 2.158746 4.708166 5.357734 4.313456 2.482800 12 H 1.088144 2.829148 4.602061 5.002783 4.313456 13 H 3.136123 1.106131 3.088768 5.148670 5.961867 14 H 4.331497 3.088766 1.106131 3.272518 5.263349 15 S 3.826790 1.787781 1.787780 4.353167 5.770287 16 O 4.092222 2.639261 2.639260 4.586686 5.778208 17 O 5.070498 2.673669 2.673669 5.480784 7.104866 18 H 4.528096 3.629726 1.105463 2.651428 4.837902 19 H 2.770302 1.105463 3.629726 5.453116 5.888470 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263348 3.272511 0.000000 14 H 5.961862 5.148662 3.158125 0.000000 15 S 5.770291 4.353173 2.444453 2.444453 0.000000 16 O 5.778216 4.586702 3.579136 3.579136 1.445290 17 O 7.104868 5.480786 2.830066 2.830068 1.443478 18 H 5.888476 5.453121 4.169450 1.746524 2.449727 19 H 4.837900 2.651432 1.746524 4.169448 2.449727 16 17 18 19 16 O 0.000000 17 O 2.487744 0.000000 18 H 2.863520 3.218936 0.000000 19 H 2.863521 3.218937 4.538757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669017 0.7198812 0.6427942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4494677485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928756876241E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217561 -0.000003520 0.001134594 2 6 -0.000217577 0.000003133 0.001134573 3 6 -0.000514632 0.000043201 -0.000138420 4 6 -0.000894044 -0.000011335 -0.001635411 5 6 -0.000894001 0.000011771 -0.001635304 6 6 -0.000514570 -0.000043204 -0.000138283 7 6 -0.000238792 0.000156599 0.001609753 8 6 -0.000238786 -0.000157147 0.001609797 9 1 -0.000042704 0.000003646 -0.000012389 10 1 -0.000088618 0.000004502 -0.000243621 11 1 -0.000088613 -0.000004432 -0.000243603 12 1 -0.000042694 -0.000003645 -0.000012367 13 1 -0.000044668 0.000102956 0.000162902 14 1 -0.000044659 -0.000103022 0.000162884 15 16 0.001229679 0.000000024 0.000216908 16 8 0.003600642 0.000000163 0.000257743 17 8 -0.000691103 0.000000373 -0.002644588 18 1 -0.000028652 0.000038368 0.000207431 19 1 -0.000028646 -0.000038429 0.000207403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600642 RMS 0.000815459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004073328 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25568 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698085 0.712456 -0.375493 2 6 0 -0.698038 -0.712387 -0.375706 3 6 0 -1.869788 -1.413179 -0.116074 4 6 0 -3.041542 -0.697444 0.178035 5 6 0 -3.041589 0.697193 0.178239 6 6 0 -1.869882 1.413093 -0.115658 7 6 0 0.661963 1.317817 -0.505236 8 6 0 0.662049 -1.317620 -0.505637 9 1 0 -1.876559 -2.501303 -0.111823 10 1 0 -3.954373 -1.241635 0.418111 11 1 0 -3.954457 1.241253 0.418472 12 1 0 -1.876725 2.501215 -0.111086 13 1 0 0.907867 1.587328 -1.549609 14 1 0 0.907967 -1.586794 -1.550094 15 16 0 1.683340 0.000033 0.139129 16 8 0 1.596311 -0.000191 1.581766 17 8 0 2.986856 0.000171 -0.481271 18 1 0 0.761630 -2.267140 0.051889 19 1 0 0.761480 2.267173 0.052583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424842 0.000000 3 C 2.441005 1.389790 0.000000 4 C 2.790341 2.408084 1.404203 0.000000 5 C 2.408084 2.790341 2.431750 1.394637 0.000000 6 C 1.389790 2.441005 2.826272 2.431750 1.404203 7 C 1.494331 2.447061 3.744269 4.271310 3.816885 8 C 2.447061 1.494331 2.563413 3.816886 4.271311 9 H 3.433157 2.158418 1.088154 2.166821 3.416403 10 H 3.879651 3.393224 2.158767 1.089514 2.156332 11 H 3.393224 3.879651 3.417249 2.156332 1.089514 12 H 2.158418 3.433157 3.914404 3.416403 2.166821 13 H 2.173253 3.040669 4.332831 4.878808 4.401818 14 H 3.040665 2.173253 3.130891 4.401818 4.878804 15 S 2.538418 2.538417 3.832364 4.776244 4.776245 16 O 3.098867 3.098864 4.110114 4.895539 4.895544 17 O 3.754641 3.754641 5.071284 6.104338 6.104339 18 H 3.345357 2.175023 2.771610 4.116306 4.823661 19 H 2.175023 3.345355 4.527362 4.823657 4.116304 6 7 8 9 10 6 C 0.000000 7 C 2.563413 0.000000 8 C 3.744269 2.635438 0.000000 9 H 3.914404 4.602667 2.828555 0.000000 10 H 3.417249 5.358537 4.708549 2.486947 0.000000 11 H 2.158767 4.708549 5.358538 4.313421 2.482888 12 H 1.088154 2.828555 4.602668 5.002519 4.313421 13 H 3.130889 1.106264 3.096616 5.151423 5.959558 14 H 4.332826 3.096614 1.106264 3.264741 5.256930 15 S 3.832367 1.787448 1.787448 4.358043 5.779566 16 O 4.110123 2.639267 2.639265 4.602676 5.805632 17 O 5.071285 2.672432 2.672433 5.481484 7.108560 18 H 4.527366 3.629358 1.105595 2.653615 4.840089 19 H 2.771610 1.105595 3.629358 5.452031 5.889364 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256929 3.264735 0.000000 14 H 5.959553 5.151415 3.174122 0.000000 15 S 5.779568 4.358048 2.443911 2.443911 0.000000 16 O 5.805640 4.602691 3.577664 3.577664 1.445260 17 O 7.108562 5.481486 2.825352 2.825354 1.443624 18 H 5.889370 5.452036 4.176495 1.746607 2.448926 19 H 4.840087 2.653619 1.746607 4.176493 2.448926 16 17 18 19 16 O 0.000000 17 O 2.487919 0.000000 18 H 2.859419 3.221272 0.000000 19 H 2.859420 3.221272 4.534313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699187 0.7180526 0.6410052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3483463145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932874318013E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212445 -0.000003322 0.001092487 2 6 -0.000212459 0.000002952 0.001092470 3 6 -0.000491786 0.000042340 -0.000141542 4 6 -0.000843972 -0.000011466 -0.001583652 5 6 -0.000843936 0.000011887 -0.001583557 6 6 -0.000491733 -0.000042338 -0.000141419 7 6 -0.000231798 0.000152651 0.001574832 8 6 -0.000231792 -0.000153180 0.001574867 9 1 -0.000040804 0.000003574 -0.000012858 10 1 -0.000082744 0.000004428 -0.000235299 11 1 -0.000082740 -0.000004361 -0.000235284 12 1 -0.000040796 -0.000003574 -0.000012839 13 1 -0.000042582 0.000100908 0.000160999 14 1 -0.000042573 -0.000100970 0.000160980 15 16 0.001168790 0.000000021 0.000218200 16 8 0.003497238 0.000000158 0.000224201 17 8 -0.000717249 0.000000352 -0.002558698 18 1 -0.000028312 0.000039031 0.000203070 19 1 -0.000028307 -0.000039091 0.000203045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497238 RMS 0.000790365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004217772 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49998 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699337 0.712369 -0.368444 2 6 0 -0.699291 -0.712303 -0.368657 3 6 0 -1.872911 -1.413037 -0.117030 4 6 0 -3.047020 -0.697448 0.167777 5 6 0 -3.047067 0.697200 0.167981 6 6 0 -1.873005 1.412951 -0.116613 7 6 0 0.660406 1.318783 -0.494960 8 6 0 0.660492 -1.318589 -0.495362 9 1 0 -1.879671 -2.501171 -0.112852 10 1 0 -3.961790 -1.241676 0.400250 11 1 0 -3.961874 1.241298 0.400613 12 1 0 -1.879837 2.501083 -0.112113 13 1 0 0.904768 1.595427 -1.537970 14 1 0 0.904869 -1.594898 -1.538457 15 16 0 1.686081 0.000033 0.139627 16 8 0 1.613339 -0.000190 1.583028 17 8 0 2.983464 0.000173 -0.493826 18 1 0 0.759448 -2.264827 0.068087 19 1 0 0.759299 2.264854 0.068779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424672 0.000000 3 C 2.440868 1.389867 0.000000 4 C 2.790471 2.408280 1.404177 0.000000 5 C 2.408280 2.790471 2.431660 1.394648 0.000000 6 C 1.389867 2.440868 2.825988 2.431660 1.404177 7 C 1.494204 2.447455 3.744779 4.271933 3.817225 8 C 2.447455 1.494204 2.563237 3.817226 4.271934 9 H 3.432981 2.158422 1.088163 2.166765 3.416322 10 H 3.879791 3.393429 2.158786 1.089510 2.156365 11 H 3.393429 3.879791 3.417194 2.156364 1.089510 12 H 2.158422 3.432981 3.914129 3.416322 2.166765 13 H 2.172725 3.043996 4.334215 4.876830 4.397053 14 H 3.043992 2.172725 3.125634 4.397053 4.876826 15 S 2.540822 2.540821 3.837846 4.784299 4.784300 16 O 3.108771 3.108768 4.127987 4.920168 4.920172 17 O 3.753128 3.753128 5.071836 6.106647 6.106647 18 H 3.343996 2.174625 2.772928 4.117744 4.824224 19 H 2.174625 3.343994 4.526581 4.824220 4.117742 6 7 8 9 10 6 C 0.000000 7 C 2.563237 0.000000 8 C 3.744779 2.637372 0.000000 9 H 3.914129 4.603265 2.827939 0.000000 10 H 3.417194 5.359295 4.708877 2.486930 0.000000 11 H 2.158786 4.708877 5.359296 4.313385 2.482974 12 H 1.088163 2.827940 4.603265 5.002255 4.313385 13 H 3.125632 1.106397 3.104544 5.154238 5.957284 14 H 4.334210 3.104542 1.106397 3.256892 5.250497 15 S 3.837849 1.787123 1.787123 4.362838 5.788628 16 O 4.127996 2.639282 2.639280 4.618662 5.832866 17 O 5.071837 2.671205 2.671205 5.481966 7.111830 18 H 4.526585 3.628924 1.105727 2.655852 4.842237 19 H 2.772929 1.105727 3.628923 5.450885 5.890187 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250496 3.256886 0.000000 14 H 5.957280 5.154232 3.190324 0.000000 15 S 5.788630 4.362843 2.443371 2.443371 0.000000 16 O 5.832872 4.618675 3.576129 3.576128 1.445234 17 O 7.111831 5.481967 2.820647 2.820649 1.443768 18 H 5.890192 5.450890 4.183551 1.746693 2.448133 19 H 4.842236 2.655855 1.746693 4.183549 2.448134 16 17 18 19 16 O 0.000000 17 O 2.488085 0.000000 18 H 2.855303 3.223696 0.000000 19 H 2.855304 3.223696 4.529681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728270 0.7162644 0.6392580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2491964707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936866282169E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207038 -0.000003105 0.001052006 2 6 -0.000207049 0.000002752 0.001051987 3 6 -0.000469349 0.000041485 -0.000143568 4 6 -0.000795924 -0.000011596 -0.001533138 5 6 -0.000795893 0.000012005 -0.001533049 6 6 -0.000469303 -0.000041481 -0.000143459 7 6 -0.000224727 0.000148699 0.001539598 8 6 -0.000224720 -0.000149211 0.001539623 9 1 -0.000038923 0.000003504 -0.000013175 10 1 -0.000077134 0.000004364 -0.000227246 11 1 -0.000077130 -0.000004299 -0.000227233 12 1 -0.000038916 -0.000003503 -0.000013157 13 1 -0.000040617 0.000098799 0.000159028 14 1 -0.000040607 -0.000098860 0.000159009 15 16 0.001110236 0.000000016 0.000217944 16 8 0.003393460 0.000000156 0.000191141 17 8 -0.000740539 0.000000334 -0.002473527 18 1 -0.000027916 0.000039671 0.000198621 19 1 -0.000027910 -0.000039730 0.000198596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393460 RMS 0.000765633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004374288 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74429 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700594 0.712282 -0.361438 2 6 0 -0.700547 -0.712218 -0.361651 3 6 0 -1.875985 -1.412895 -0.118027 4 6 0 -3.052353 -0.697454 0.157530 5 6 0 -3.052399 0.697209 0.157735 6 6 0 -1.876078 1.412810 -0.117609 7 6 0 0.658847 1.319751 -0.484597 8 6 0 0.658933 -1.319561 -0.484999 9 1 0 -1.882733 -2.501040 -0.113933 10 1 0 -3.968986 -1.241716 0.382449 11 1 0 -3.969069 1.241343 0.382813 12 1 0 -1.882898 2.500952 -0.113193 13 1 0 0.901729 1.603626 -1.526149 14 1 0 0.901831 -1.603102 -1.526637 15 16 0 1.688760 0.000033 0.140138 16 8 0 1.630384 -0.000189 1.584169 17 8 0 2.979855 0.000175 -0.506354 18 1 0 0.757233 -2.262417 0.084460 19 1 0 0.757084 2.262440 0.085150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.440732 1.389947 0.000000 4 C 2.790601 2.408476 1.404148 0.000000 5 C 2.408476 2.790601 2.431570 1.394662 0.000000 6 C 1.389947 2.440732 2.825705 2.431570 1.404148 7 C 1.494077 2.447850 3.745277 4.272522 3.817525 8 C 2.447850 1.494077 2.563042 3.817525 4.272523 9 H 3.432805 2.158427 1.088173 2.166708 3.416243 10 H 3.879930 3.393633 2.158804 1.089507 2.156398 11 H 3.393633 3.879930 3.417137 2.156398 1.089507 12 H 2.158427 3.432805 3.913856 3.416243 2.166708 13 H 2.172207 3.047372 4.335655 4.874885 4.392287 14 H 3.047369 2.172207 3.120356 4.392287 4.874882 15 S 2.543205 2.543204 3.843231 4.792175 4.792177 16 O 3.118728 3.118725 4.145821 4.944644 4.944647 17 O 3.751507 3.751507 5.072153 6.108597 6.108597 18 H 3.342592 2.174226 2.774261 4.119150 4.824734 19 H 2.174225 3.342590 4.525751 4.824730 4.119148 6 7 8 9 10 6 C 0.000000 7 C 2.563042 0.000000 8 C 3.745278 2.639313 0.000000 9 H 3.913856 4.603853 2.827303 0.000000 10 H 3.417137 5.360011 4.709156 2.486914 0.000000 11 H 2.158804 4.709156 5.360012 4.313349 2.483059 12 H 1.088173 2.827303 4.603853 5.001992 4.313349 13 H 3.120354 1.106529 3.112550 5.157117 5.955046 14 H 4.335650 3.112549 1.106529 3.248972 5.244051 15 S 3.843233 1.786805 1.786805 4.367549 5.797478 16 O 4.145828 2.639303 2.639302 4.634630 5.859903 17 O 5.072154 2.669988 2.669988 5.482228 7.114678 18 H 4.525754 3.628421 1.105859 2.658142 4.844355 19 H 2.774262 1.105859 3.628420 5.449679 5.890945 11 12 13 14 15 11 H 0.000000 12 H 2.486914 0.000000 13 H 5.244050 3.248967 0.000000 14 H 5.955042 5.157111 3.206727 0.000000 15 S 5.797480 4.367553 2.442834 2.442834 0.000000 16 O 5.859909 4.634642 3.574526 3.574526 1.445211 17 O 7.114679 5.482229 2.815962 2.815964 1.443910 18 H 5.890949 5.449683 4.190612 1.746780 2.447351 19 H 4.844354 2.658146 1.746780 4.190611 2.447351 16 17 18 19 16 O 0.000000 17 O 2.488244 0.000000 18 H 2.851174 3.226210 0.000000 19 H 2.851176 3.226210 4.524857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756309 0.7145167 0.6375523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1520520696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940734701608E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201482 -0.000002754 0.001012970 2 6 -0.000201493 0.000002417 0.001012955 3 6 -0.000447251 0.000040638 -0.000144736 4 6 -0.000749884 -0.000011616 -0.001483719 5 6 -0.000749857 0.000012011 -0.001483642 6 6 -0.000447212 -0.000040630 -0.000144638 7 6 -0.000217614 0.000144691 0.001504070 8 6 -0.000217608 -0.000145188 0.001504089 9 1 -0.000037071 0.000003435 -0.000013371 10 1 -0.000071774 0.000004306 -0.000219433 11 1 -0.000071771 -0.000004243 -0.000219421 12 1 -0.000037065 -0.000003434 -0.000013355 13 1 -0.000038756 0.000096628 0.000156991 14 1 -0.000038748 -0.000096686 0.000156972 15 16 0.001053912 0.000000014 0.000216492 16 8 0.003289746 0.000000151 0.000158800 17 8 -0.000761129 0.000000317 -0.002389165 18 1 -0.000027473 0.000040285 0.000194081 19 1 -0.000027468 -0.000040343 0.000194058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289746 RMS 0.000741275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004543097 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98859 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701853 0.712194 -0.354474 2 6 0 -0.701807 -0.712133 -0.354687 3 6 0 -1.879005 -1.412755 -0.119061 4 6 0 -3.057542 -0.697461 0.147294 5 6 0 -3.057588 0.697218 0.147499 6 6 0 -1.879099 1.412669 -0.118642 7 6 0 0.657287 1.320722 -0.474149 8 6 0 0.657372 -1.320535 -0.474550 9 1 0 -1.885741 -2.500909 -0.115062 10 1 0 -3.975963 -1.241755 0.364700 11 1 0 -3.976046 1.241387 0.365065 12 1 0 -1.885906 2.500821 -0.114321 13 1 0 0.898749 1.611923 -1.514146 14 1 0 0.898851 -1.611403 -1.514636 15 16 0 1.691380 0.000033 0.140661 16 8 0 1.647439 -0.000189 1.585184 17 8 0 2.976029 0.000176 -0.518850 18 1 0 0.754988 -2.259909 0.101004 19 1 0 0.754840 2.259927 0.101692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.440597 1.390031 0.000000 4 C 2.790729 2.408669 1.404115 0.000000 5 C 2.408669 2.790729 2.431480 1.394679 0.000000 6 C 1.390031 2.440597 2.825424 2.431480 1.404115 7 C 1.493951 2.448245 3.745765 4.273079 3.817787 8 C 2.448245 1.493951 2.562828 3.817787 4.273079 9 H 3.432629 2.158435 1.088182 2.166650 3.416165 10 H 3.880068 3.393835 2.158819 1.089504 2.156433 11 H 3.393835 3.880068 3.417078 2.156433 1.089504 12 H 2.158435 3.432629 3.913585 3.416165 2.166650 13 H 2.171699 3.050796 4.337148 4.872974 4.387522 14 H 3.050793 2.171699 3.115057 4.387522 4.872971 15 S 2.545564 2.545563 3.848516 4.799875 4.799876 16 O 3.128727 3.128725 4.163604 4.968960 4.968963 17 O 3.749775 3.749775 5.072235 6.110190 6.110191 18 H 3.341145 2.173826 2.775612 4.120531 4.825195 19 H 2.173825 3.341143 4.524871 4.825192 4.120530 6 7 8 9 10 6 C 0.000000 7 C 2.562828 0.000000 8 C 3.745766 2.641257 0.000000 9 H 3.913585 4.604432 2.826648 0.000000 10 H 3.417078 5.360686 4.709389 2.486900 0.000000 11 H 2.158819 4.709389 5.360687 4.313314 2.483142 12 H 1.088182 2.826648 4.604432 5.001730 4.313314 13 H 3.115055 1.106660 3.120631 5.160059 5.952844 14 H 4.337144 3.120630 1.106660 3.240985 5.237591 15 S 3.848518 1.786493 1.786493 4.372173 5.806118 16 O 4.163611 2.639329 2.639327 4.650570 5.886741 17 O 5.072235 2.668784 2.668785 5.482270 7.117110 18 H 4.524874 3.627846 1.105990 2.660492 4.846450 19 H 2.775612 1.105990 3.627845 5.448413 5.891642 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237590 3.240980 0.000000 14 H 5.952841 5.160053 3.223327 0.000000 15 S 5.806120 4.372177 2.442302 2.442302 0.000000 16 O 5.886746 4.650580 3.572854 3.572854 1.445191 17 O 7.117110 5.482270 2.811305 2.811307 1.444049 18 H 5.891646 5.448417 4.197674 1.746869 2.446578 19 H 4.846449 2.660495 1.746869 4.197672 2.446578 16 17 18 19 16 O 0.000000 17 O 2.488396 0.000000 18 H 2.847033 3.228812 0.000000 19 H 2.847034 3.228812 4.519836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783342 0.7128093 0.6358875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0569370677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944481508998E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195768 -0.000002400 0.000975208 2 6 -0.000195777 0.000002078 0.000975196 3 6 -0.000425682 0.000039799 -0.000145169 4 6 -0.000705700 -0.000011653 -0.001435331 5 6 -0.000705678 0.000012036 -0.001435261 6 6 -0.000425649 -0.000039789 -0.000145082 7 6 -0.000210496 0.000140622 0.001468297 8 6 -0.000210490 -0.000141102 0.001468310 9 1 -0.000035254 0.000003367 -0.000013469 10 1 -0.000066652 0.000004254 -0.000211830 11 1 -0.000066650 -0.000004193 -0.000211819 12 1 -0.000035249 -0.000003366 -0.000013455 13 1 -0.000036990 0.000094387 0.000154888 14 1 -0.000036982 -0.000094443 0.000154868 15 16 0.000999730 0.000000009 0.000214106 16 8 0.003186424 0.000000148 0.000127365 17 8 -0.000779156 0.000000303 -0.002305707 18 1 -0.000026992 0.000040870 0.000189454 19 1 -0.000026987 -0.000040926 0.000189432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186424 RMS 0.000717302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004724612 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23289 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703114 0.712106 -0.347548 2 6 0 -0.703067 -0.712047 -0.347762 3 6 0 -1.881972 -1.412615 -0.120129 4 6 0 -3.062589 -0.697469 0.137067 5 6 0 -3.062635 0.697229 0.137273 6 6 0 -1.882065 1.412529 -0.119709 7 6 0 0.655726 1.321694 -0.463616 8 6 0 0.655812 -1.321511 -0.464017 9 1 0 -1.888694 -2.500779 -0.116233 10 1 0 -3.982725 -1.241793 0.347001 11 1 0 -3.982808 1.241430 0.347367 12 1 0 -1.888858 2.500691 -0.115491 13 1 0 0.895824 1.620316 -1.501962 14 1 0 0.895928 -1.619800 -1.502454 15 16 0 1.693940 0.000033 0.141193 16 8 0 1.664498 -0.000188 1.586069 17 8 0 2.971989 0.000178 -0.531312 18 1 0 0.752715 -2.257300 0.117716 19 1 0 0.752567 2.257312 0.118402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424153 0.000000 3 C 2.440464 1.390118 0.000000 4 C 2.790856 2.408862 1.404079 0.000000 5 C 2.408862 2.790856 2.431391 1.394698 0.000000 6 C 1.390118 2.440464 2.825144 2.431391 1.404079 7 C 1.493825 2.448641 3.746243 4.273605 3.818014 8 C 2.448641 1.493825 2.562598 3.818014 4.273606 9 H 3.432454 2.158443 1.088192 2.166591 3.416088 10 H 3.880203 3.394037 2.158832 1.089501 2.156469 11 H 3.394037 3.880203 3.417019 2.156469 1.089501 12 H 2.158443 3.432454 3.913315 3.416088 2.166591 13 H 2.171202 3.054267 4.338696 4.871096 4.382759 14 H 3.054264 2.171202 3.109739 4.382759 4.871093 15 S 2.547897 2.547897 3.853701 4.807400 4.807401 16 O 3.138761 3.138759 4.181329 4.993111 4.993114 17 O 3.747931 3.747932 5.072080 6.111429 6.111430 18 H 3.339653 2.173425 2.776984 4.121892 4.825611 19 H 2.173425 3.339651 4.523943 4.825608 4.121891 6 7 8 9 10 6 C 0.000000 7 C 2.562598 0.000000 8 C 3.746244 2.643205 0.000000 9 H 3.913315 4.605002 2.825975 0.000000 10 H 3.417019 5.361324 4.709579 2.486886 0.000000 11 H 2.158832 4.709579 5.361325 4.313278 2.483223 12 H 1.088192 2.825975 4.605002 5.001470 4.313278 13 H 3.109738 1.106791 3.128783 5.163062 5.950679 14 H 4.338692 3.128781 1.106791 3.232932 5.231121 15 S 3.853703 1.786188 1.786188 4.376710 5.814552 16 O 4.181334 2.639356 2.639354 4.666472 5.913375 17 O 5.072080 2.667595 2.667595 5.482090 7.119128 18 H 4.523946 3.627196 1.106121 2.662903 4.848528 19 H 2.776984 1.106121 3.627196 5.447086 5.892282 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231121 3.232928 0.000000 14 H 5.950676 5.163057 3.240116 0.000000 15 S 5.814554 4.376713 2.441774 2.441775 0.000000 16 O 5.913380 4.666481 3.571110 3.571109 1.445176 17 O 7.119128 5.482090 2.806683 2.806684 1.444186 18 H 5.892286 5.447089 4.204728 1.746959 2.445815 19 H 4.848527 2.662906 1.746959 4.204727 2.445815 16 17 18 19 16 O 0.000000 17 O 2.488541 0.000000 18 H 2.842880 3.231504 0.000000 19 H 2.842881 3.231504 4.514612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809403 0.7111422 0.6342634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9638692422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948108639274E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189973 -0.000001994 0.000938612 2 6 -0.000189981 0.000001686 0.000938598 3 6 -0.000404603 0.000038965 -0.000145016 4 6 -0.000663338 -0.000011639 -0.001387885 5 6 -0.000663319 0.000012011 -0.001387822 6 6 -0.000404574 -0.000038953 -0.000144941 7 6 -0.000203395 0.000136490 0.001432312 8 6 -0.000203389 -0.000136956 0.001432319 9 1 -0.000033479 0.000003300 -0.000013490 10 1 -0.000061760 0.000004206 -0.000204422 11 1 -0.000061757 -0.000004147 -0.000204413 12 1 -0.000033475 -0.000003299 -0.000013478 13 1 -0.000035312 0.000092082 0.000152721 14 1 -0.000035305 -0.000092136 0.000152700 15 16 0.000947597 0.000000009 0.000211033 16 8 0.003083738 0.000000142 0.000096964 17 8 -0.000794724 0.000000289 -0.002223263 18 1 -0.000026478 0.000041422 0.000184746 19 1 -0.000026474 -0.000041477 0.000184726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083738 RMS 0.000693721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004918383 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47720 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704374 0.712018 -0.340660 2 6 0 -0.704327 -0.711961 -0.340873 3 6 0 -1.884883 -1.412476 -0.121228 4 6 0 -3.067494 -0.697478 0.126849 5 6 0 -3.067540 0.697241 0.127055 6 6 0 -1.884976 1.412390 -0.120808 7 6 0 0.654166 1.322666 -0.453000 8 6 0 0.654252 -1.322486 -0.453401 9 1 0 -1.891589 -2.500650 -0.117442 10 1 0 -3.989275 -1.241830 0.329348 11 1 0 -3.989357 1.241472 0.329715 12 1 0 -1.891754 2.500562 -0.116699 13 1 0 0.892954 1.628800 -1.489597 14 1 0 0.893058 -1.628289 -1.490092 15 16 0 1.696440 0.000033 0.141734 16 8 0 1.681557 -0.000187 1.586821 17 8 0 2.967735 0.000179 -0.543736 18 1 0 0.750415 -2.254587 0.134591 19 1 0 0.750268 2.254594 0.135276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423979 0.000000 3 C 2.440334 1.390208 0.000000 4 C 2.790982 2.409052 1.404041 0.000000 5 C 2.409052 2.790982 2.431301 1.394719 0.000000 6 C 1.390208 2.440334 2.824866 2.431301 1.404041 7 C 1.493700 2.449037 3.746711 4.274103 3.818208 8 C 2.449037 1.493700 2.562351 3.818209 4.274104 9 H 3.432279 2.158453 1.088201 2.166531 3.416013 10 H 3.880337 3.394237 2.158843 1.089498 2.156505 11 H 3.394237 3.880337 3.416958 2.156505 1.089498 12 H 2.158453 3.432279 3.913047 3.416013 2.166531 13 H 2.170715 3.057783 4.340297 4.869252 4.378000 14 H 3.057780 2.170714 3.104403 4.377999 4.869250 15 S 2.550203 2.550202 3.858784 4.814750 4.814750 16 O 3.148822 3.148820 4.198986 5.017092 5.017095 17 O 3.745976 3.745976 5.071687 6.112315 6.112315 18 H 3.338117 2.173025 2.778380 4.123237 4.825985 19 H 2.173025 3.338115 4.522966 4.825982 4.123236 6 7 8 9 10 6 C 0.000000 7 C 2.562351 0.000000 8 C 3.746712 2.645153 0.000000 9 H 3.913047 4.605563 2.825286 0.000000 10 H 3.416958 5.361927 4.709729 2.486872 0.000000 11 H 2.158843 4.709729 5.361927 4.313242 2.483303 12 H 1.088201 2.825286 4.605563 5.001212 4.313242 13 H 3.104402 1.106920 3.137001 5.166125 5.948550 14 H 4.340293 3.137000 1.106920 3.224816 5.224643 15 S 3.858785 1.785890 1.785890 4.381158 5.822782 16 O 4.198991 2.639383 2.639382 4.682328 5.939802 17 O 5.071687 2.666422 2.666423 5.481688 7.120734 18 H 4.522968 3.626468 1.106252 2.665381 4.850595 19 H 2.778380 1.106252 3.626468 5.445697 5.892870 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224642 3.224812 0.000000 14 H 5.948547 5.166121 3.257090 0.000000 15 S 5.822783 4.381161 2.441253 2.441253 0.000000 16 O 5.939806 4.682336 3.569292 3.569291 1.445163 17 O 7.120734 5.481688 2.802102 2.802103 1.444320 18 H 5.892873 5.445700 4.211770 1.747051 2.445062 19 H 4.850595 2.665383 1.747051 4.211769 2.445062 16 17 18 19 16 O 0.000000 17 O 2.488680 0.000000 18 H 2.838718 3.234286 0.000000 19 H 2.838718 3.234286 4.509182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834520 0.7095152 0.6326796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8728606592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951618030694E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184094 -0.000001589 0.000903071 2 6 -0.000184101 0.000001294 0.000903058 3 6 -0.000384103 0.000038140 -0.000144362 4 6 -0.000622699 -0.000011642 -0.001341345 5 6 -0.000622683 0.000012002 -0.001341290 6 6 -0.000384079 -0.000038127 -0.000144298 7 6 -0.000196324 0.000132284 0.001396175 8 6 -0.000196317 -0.000132734 0.001396178 9 1 -0.000031748 0.000003234 -0.000013445 10 1 -0.000057086 0.000004161 -0.000197187 11 1 -0.000057084 -0.000004105 -0.000197180 12 1 -0.000031745 -0.000003232 -0.000013435 13 1 -0.000033711 0.000089715 0.000150497 14 1 -0.000033704 -0.000089767 0.000150476 15 16 0.000897446 0.000000005 0.000207383 16 8 0.002981882 0.000000137 0.000067688 17 8 -0.000807975 0.000000278 -0.002141891 18 1 -0.000025940 0.000041941 0.000179964 19 1 -0.000025935 -0.000041995 0.000179945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981882 RMS 0.000670539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005126641 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72150 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705633 0.711930 -0.333807 2 6 0 -0.705586 -0.711874 -0.334020 3 6 0 -1.887738 -1.412338 -0.122358 4 6 0 -3.072259 -0.697488 0.116639 5 6 0 -3.072304 0.697254 0.116845 6 6 0 -1.887831 1.412253 -0.121938 7 6 0 0.652606 1.323638 -0.442303 8 6 0 0.652692 -1.323461 -0.442704 9 1 0 -1.894426 -2.500521 -0.118686 10 1 0 -3.995615 -1.241867 0.311740 11 1 0 -3.995697 1.241514 0.312108 12 1 0 -1.894590 2.500435 -0.117942 13 1 0 0.890136 1.637374 -1.477052 14 1 0 0.890241 -1.636867 -1.477548 15 16 0 1.698881 0.000034 0.142283 16 8 0 1.698610 -0.000186 1.587437 17 8 0 2.963268 0.000181 -0.556119 18 1 0 0.748091 -2.251769 0.151625 19 1 0 0.747943 2.251771 0.152309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423804 0.000000 3 C 2.440205 1.390300 0.000000 4 C 2.791107 2.409240 1.404001 0.000000 5 C 2.409240 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440205 2.824591 2.431212 1.404001 7 C 1.493577 2.449433 3.747170 4.274574 3.818372 8 C 2.449433 1.493577 2.562091 3.818372 4.274574 9 H 3.432106 2.158464 1.088210 2.166471 3.415939 10 H 3.880469 3.394435 2.158853 1.089495 2.156542 11 H 3.394435 3.880469 3.416896 2.156542 1.089495 12 H 2.158464 3.432106 3.912781 3.415939 2.166471 13 H 2.170238 3.061342 4.341949 4.867443 4.373245 14 H 3.061340 2.170238 3.099052 4.373244 4.867440 15 S 2.552478 2.552477 3.863764 4.821926 4.821927 16 O 3.158903 3.158902 4.216571 5.040899 5.040902 17 O 3.743907 3.743907 5.071057 6.112849 6.112849 18 H 3.336535 2.172626 2.779803 4.124571 4.826320 19 H 2.172625 3.336534 4.521941 4.826317 4.124570 6 7 8 9 10 6 C 0.000000 7 C 2.562091 0.000000 8 C 3.747170 2.647099 0.000000 9 H 3.912781 4.606115 2.824583 0.000000 10 H 3.416896 5.362495 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362496 4.313206 2.483381 12 H 1.088210 2.824584 4.606115 5.000956 4.313206 13 H 3.099050 1.107048 3.145282 5.169248 5.946458 14 H 4.341946 3.145281 1.107048 3.216640 5.218157 15 S 3.863765 1.785598 1.785598 4.385515 5.830808 16 O 4.216575 2.639409 2.639408 4.698132 5.966018 17 O 5.071057 2.665267 2.665267 5.481063 7.121932 18 H 4.521944 3.625658 1.106382 2.667929 4.852657 19 H 2.779804 1.106383 3.625658 5.444248 5.893409 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218157 3.216637 0.000000 14 H 5.946456 5.169244 3.274241 0.000000 15 S 5.830809 4.385517 2.440737 2.440737 0.000000 16 O 5.966022 4.698139 3.567398 3.567397 1.445155 17 O 7.121932 5.481063 2.797569 2.797570 1.444451 18 H 5.893412 5.444251 4.218791 1.747145 2.444321 19 H 4.852657 2.667931 1.747145 4.218790 2.444321 16 17 18 19 16 O 0.000000 17 O 2.488814 0.000000 18 H 2.834549 3.237157 0.000000 19 H 2.834550 3.237157 4.503539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858718 0.7079283 0.6311357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7839218850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955011625584E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178143 -0.000001226 0.000868511 2 6 -0.000178148 0.000000943 0.000868501 3 6 -0.000364231 0.000037324 -0.000143286 4 6 -0.000583708 -0.000011686 -0.001295668 5 6 -0.000583694 0.000012035 -0.001295619 6 6 -0.000364211 -0.000037309 -0.000143229 7 6 -0.000189309 0.000128036 0.001359925 8 6 -0.000189304 -0.000128472 0.001359921 9 1 -0.000030064 0.000003168 -0.000013350 10 1 -0.000052624 0.000004119 -0.000190121 11 1 -0.000052623 -0.000004065 -0.000190114 12 1 -0.000030061 -0.000003167 -0.000013340 13 1 -0.000032183 0.000087286 0.000148216 14 1 -0.000032176 -0.000087339 0.000148196 15 16 0.000849220 0.000000005 0.000203296 16 8 0.002881000 0.000000134 0.000039627 17 8 -0.000818989 0.000000264 -0.002061684 18 1 -0.000025379 0.000042424 0.000175119 19 1 -0.000025374 -0.000042476 0.000175099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881000 RMS 0.000647758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005348516 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96581 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706889 0.711841 -0.326988 2 6 0 -0.706843 -0.711788 -0.327202 3 6 0 -1.890536 -1.412202 -0.123517 4 6 0 -3.076883 -0.697499 0.106437 5 6 0 -3.076929 0.697267 0.106644 6 6 0 -1.890628 1.412117 -0.123096 7 6 0 0.651048 1.324608 -0.431526 8 6 0 0.651134 -1.324435 -0.431927 9 1 0 -1.897204 -2.500395 -0.119962 10 1 0 -4.001747 -1.241902 0.294175 11 1 0 -4.001828 1.241554 0.294544 12 1 0 -1.897367 2.500308 -0.119217 13 1 0 0.887369 1.646032 -1.464326 14 1 0 0.887475 -1.645530 -1.464825 15 16 0 1.701263 0.000034 0.142837 16 8 0 1.715655 -0.000186 1.587915 17 8 0 2.958588 0.000183 -0.568458 18 1 0 0.745743 -2.248842 0.168815 19 1 0 0.745596 2.248838 0.169497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423630 0.000000 3 C 2.440078 1.390394 0.000000 4 C 2.791230 2.409427 1.403958 0.000000 5 C 2.409427 2.791230 2.431124 1.394766 0.000000 6 C 1.390394 2.440078 2.824318 2.431124 1.403958 7 C 1.493454 2.449829 3.747619 4.275019 3.818507 8 C 2.449829 1.493454 2.561817 3.818507 4.275019 9 H 3.431933 2.158476 1.088219 2.166410 3.415866 10 H 3.880599 3.394631 2.158861 1.089493 2.156580 11 H 3.394631 3.880599 3.416834 2.156580 1.089493 12 H 2.158476 3.431933 3.912518 3.415866 2.166410 13 H 2.169772 3.064944 4.343653 4.865668 4.368496 14 H 3.064942 2.169772 3.093686 4.368496 4.865666 15 S 2.554722 2.554721 3.868639 4.828929 4.828930 16 O 3.168999 3.168998 4.234076 5.064527 5.064529 17 O 3.741723 3.741723 5.070188 6.113031 6.113031 18 H 3.334907 2.172227 2.781257 4.125897 4.826618 19 H 2.172227 3.334906 4.520869 4.826616 4.125896 6 7 8 9 10 6 C 0.000000 7 C 2.561817 0.000000 8 C 3.747619 2.649043 0.000000 9 H 3.912518 4.606658 2.823868 0.000000 10 H 3.416834 5.363033 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363033 4.313171 2.483457 12 H 1.088219 2.823868 4.606659 5.000702 4.313171 13 H 3.093685 1.107175 3.153622 5.172429 5.944405 14 H 4.343650 3.153621 1.107175 3.208408 5.211668 15 S 3.868641 1.785313 1.785312 4.389780 5.838632 16 O 4.234080 2.639433 2.639432 4.713877 5.992020 17 O 5.070188 2.664131 2.664131 5.480214 7.122722 18 H 4.520871 3.624764 1.106512 2.670550 4.854719 19 H 2.781257 1.106512 3.624764 5.442737 5.893902 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211668 3.208405 0.000000 14 H 5.944403 5.172425 3.291563 0.000000 15 S 5.838634 4.389782 2.440227 2.440227 0.000000 16 O 5.992023 4.713883 3.565426 3.565426 1.445149 17 O 7.122722 5.480214 2.793089 2.793090 1.444579 18 H 5.893904 5.442739 4.225784 1.747241 2.443590 19 H 4.854719 2.670552 1.747241 4.225783 2.443590 16 17 18 19 16 O 0.000000 17 O 2.488941 0.000000 18 H 2.830376 3.240118 0.000000 19 H 2.830377 3.240118 4.497680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882020 0.7063812 0.6296314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6970600265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958291368984E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172224 -0.000000751 0.000834898 2 6 -0.000172229 0.000000479 0.000834889 3 6 -0.000344825 0.000036514 -0.000141888 4 6 -0.000546401 -0.000011620 -0.001250806 5 6 -0.000546390 0.000011959 -0.001250760 6 6 -0.000344808 -0.000036498 -0.000141836 7 6 -0.000182355 0.000123734 0.001323603 8 6 -0.000182349 -0.000124157 0.001323599 9 1 -0.000028429 0.000003104 -0.000013214 10 1 -0.000048366 0.000004080 -0.000183213 11 1 -0.000048365 -0.000004027 -0.000183206 12 1 -0.000028426 -0.000003102 -0.000013206 13 1 -0.000030720 0.000084808 0.000145885 14 1 -0.000030714 -0.000084858 0.000145865 15 16 0.000802854 0.000000002 0.000198860 16 8 0.002781214 0.000000130 0.000012813 17 8 -0.000827870 0.000000254 -0.001982692 18 1 -0.000024801 0.000042872 0.000170213 19 1 -0.000024797 -0.000042923 0.000170195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781214 RMS 0.000625382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005585633 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21011 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708143 0.711753 -0.320204 2 6 0 -0.708096 -0.711702 -0.320417 3 6 0 -1.893274 -1.412067 -0.124703 4 6 0 -3.081367 -0.697510 0.096244 5 6 0 -3.081413 0.697282 0.096451 6 6 0 -1.893367 1.411982 -0.124281 7 6 0 0.649492 1.325575 -0.420670 8 6 0 0.649578 -1.325405 -0.421071 9 1 0 -1.899920 -2.500269 -0.121268 10 1 0 -4.007672 -1.241937 0.276653 11 1 0 -4.007754 1.241594 0.277022 12 1 0 -1.900083 2.500182 -0.120522 13 1 0 0.884653 1.654773 -1.451419 14 1 0 0.884760 -1.654275 -1.451920 15 16 0 1.703586 0.000034 0.143398 16 8 0 1.732686 -0.000185 1.588252 17 8 0 2.953697 0.000184 -0.580750 18 1 0 0.743373 -2.245804 0.186156 19 1 0 0.743226 2.245795 0.186836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423456 0.000000 3 C 2.439953 1.390490 0.000000 4 C 2.791352 2.409611 1.403914 0.000000 5 C 2.409611 2.791352 2.431035 1.394792 0.000000 6 C 1.390490 2.439953 2.824048 2.431035 1.403914 7 C 1.493333 2.450224 3.748058 4.275440 3.818615 8 C 2.450224 1.493333 2.561531 3.818615 4.275440 9 H 3.431763 2.158489 1.088228 2.166349 3.415795 10 H 3.880727 3.394826 2.158868 1.089490 2.156617 11 H 3.394826 3.880727 3.416771 2.156617 1.089490 12 H 2.158489 3.431763 3.912257 3.415795 2.166349 13 H 2.169316 3.068586 4.345407 4.863930 4.363757 14 H 3.068584 2.169316 3.088307 4.363757 4.863928 15 S 2.556933 2.556932 3.873410 4.835759 4.835760 16 O 3.179104 3.179103 4.251496 5.087973 5.087974 17 O 3.739423 3.739423 5.069079 6.112863 6.112863 18 H 3.333232 2.171830 2.782743 4.127218 4.826881 19 H 2.171830 3.333231 4.519750 4.826880 4.127218 6 7 8 9 10 6 C 0.000000 7 C 2.561531 0.000000 8 C 3.748058 2.650980 0.000000 9 H 3.912257 4.607193 2.823141 0.000000 10 H 3.416771 5.363540 4.709965 2.486837 0.000000 11 H 2.158868 4.709965 5.363540 4.313135 2.483531 12 H 1.088228 2.823141 4.607193 5.000451 4.313135 13 H 3.088306 1.107301 3.162015 5.175666 5.942391 14 H 4.345405 3.162014 1.107301 3.200122 5.205178 15 S 3.873411 1.785034 1.785034 4.393952 5.846257 16 O 4.251499 2.639454 2.639453 4.729557 6.017803 17 O 5.069079 2.663014 2.663015 5.479141 7.123108 18 H 4.519752 3.623782 1.106641 2.673248 4.856785 19 H 2.782743 1.106641 3.623782 5.441164 5.894351 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205177 3.200119 0.000000 14 H 5.942389 5.175663 3.309048 0.000000 15 S 5.846258 4.393954 2.439724 2.439724 0.000000 16 O 6.017806 4.729562 3.563376 3.563375 1.445147 17 O 7.123108 5.479141 2.788668 2.788669 1.444703 18 H 5.894353 5.441167 4.232743 1.747338 2.442872 19 H 4.856785 2.673250 1.747338 4.232742 2.442872 16 17 18 19 16 O 0.000000 17 O 2.489064 0.000000 18 H 2.826202 3.243168 0.000000 19 H 2.826203 3.243168 4.491599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904447 0.7048739 0.6281665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6122814619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961459208438E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166280 -0.000000302 0.000802168 2 6 -0.000166284 0.000000041 0.000802157 3 6 -0.000326043 0.000035715 -0.000140184 4 6 -0.000510654 -0.000011580 -0.001206759 5 6 -0.000510644 0.000011908 -0.001206717 6 6 -0.000326028 -0.000035696 -0.000140139 7 6 -0.000175473 0.000119399 0.001287254 8 6 -0.000175467 -0.000119809 0.001287247 9 1 -0.000026844 0.000003040 -0.000013043 10 1 -0.000044306 0.000004041 -0.000176454 11 1 -0.000044305 -0.000003991 -0.000176448 12 1 -0.000026842 -0.000003038 -0.000013036 13 1 -0.000029322 0.000082280 0.000143507 14 1 -0.000029315 -0.000082328 0.000143487 15 16 0.000758300 0.000000000 0.000194148 16 8 0.002682621 0.000000126 -0.000012711 17 8 -0.000834702 0.000000243 -0.001904975 18 1 -0.000024208 0.000043283 0.000165258 19 1 -0.000024204 -0.000043332 0.000165240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682621 RMS 0.000603413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005838702 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45441 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709392 0.711665 -0.313452 2 6 0 -0.709345 -0.711617 -0.313665 3 6 0 -1.895953 -1.411933 -0.125915 4 6 0 -3.085713 -0.697523 0.086059 5 6 0 -3.085758 0.697297 0.086267 6 6 0 -1.896045 1.411848 -0.125493 7 6 0 0.647938 1.326538 -0.409737 8 6 0 0.648025 -1.326372 -0.410138 9 1 0 -1.902574 -2.500145 -0.122602 10 1 0 -4.013393 -1.241971 0.259172 11 1 0 -4.013474 1.241633 0.259542 12 1 0 -1.902737 2.500058 -0.121855 13 1 0 0.881986 1.663592 -1.438332 14 1 0 0.882093 -1.663099 -1.438835 15 16 0 1.705849 0.000034 0.143963 16 8 0 1.749701 -0.000184 1.588447 17 8 0 2.948595 0.000186 -0.592992 18 1 0 0.740981 -2.242652 0.203644 19 1 0 0.740835 2.242638 0.204323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423282 0.000000 3 C 2.439830 1.390587 0.000000 4 C 2.791473 2.409793 1.403867 0.000000 5 C 2.409793 2.791473 2.430948 1.394819 0.000000 6 C 1.390587 2.439830 2.823781 2.430948 1.403867 7 C 1.493213 2.450617 3.748488 4.275838 3.818698 8 C 2.450617 1.493213 2.561235 3.818698 4.275838 9 H 3.431593 2.158503 1.088237 2.166288 3.415726 10 H 3.880853 3.395018 2.158873 1.089488 2.156655 11 H 3.395018 3.880853 3.416707 2.156655 1.089488 12 H 2.158503 3.431593 3.912000 3.415726 2.166288 13 H 2.168871 3.072267 4.347211 4.862228 4.359028 14 H 3.072266 2.168871 3.082918 4.359028 4.862227 15 S 2.559109 2.559108 3.878075 4.842417 4.842418 16 O 3.189214 3.189212 4.268825 5.111231 5.111232 17 O 3.737006 3.737006 5.067730 6.112346 6.112346 18 H 3.331511 2.171434 2.784264 4.128540 4.827112 19 H 2.171434 3.331510 4.518584 4.827111 4.128539 6 7 8 9 10 6 C 0.000000 7 C 2.561235 0.000000 8 C 3.748489 2.652911 0.000000 9 H 3.912000 4.607718 2.822405 0.000000 10 H 3.416707 5.364018 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364019 4.313100 2.483604 12 H 1.088237 2.822405 4.607718 5.000203 4.313100 13 H 3.082918 1.107425 3.170458 5.178960 5.940417 14 H 4.347209 3.170458 1.107425 3.191785 5.198689 15 S 3.878076 1.784762 1.784762 4.398030 5.853681 16 O 4.268828 2.639472 2.639471 4.745167 6.043365 17 O 5.067730 2.661919 2.661920 5.477843 7.123090 18 H 4.518586 3.622708 1.106770 2.676028 4.858860 19 H 2.784264 1.106770 3.622708 5.439530 5.894760 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198688 3.191782 0.000000 14 H 5.940415 5.178957 3.326691 0.000000 15 S 5.853682 4.398032 2.439228 2.439228 0.000000 16 O 6.043368 4.745171 3.561245 3.561245 1.445149 17 O 7.123090 5.477842 2.784311 2.784312 1.444825 18 H 5.894762 5.439532 4.239659 1.747436 2.442166 19 H 4.858860 2.676029 1.747436 4.239659 2.442166 16 17 18 19 16 O 0.000000 17 O 2.489181 0.000000 18 H 2.822031 3.246307 0.000000 19 H 2.822031 3.246307 4.485291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926020 0.7034062 0.6267408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5295914576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964517092149E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160348 0.000000158 0.000770290 2 6 -0.000160352 -0.000000407 0.000770281 3 6 -0.000307844 0.000034923 -0.000138226 4 6 -0.000476445 -0.000011527 -0.001163507 5 6 -0.000476437 0.000011844 -0.001163469 6 6 -0.000307831 -0.000034905 -0.000138188 7 6 -0.000168672 0.000115040 0.001250911 8 6 -0.000168666 -0.000115437 0.001250901 9 1 -0.000025310 0.000002977 -0.000012844 10 1 -0.000040438 0.000004005 -0.000169840 11 1 -0.000040437 -0.000003956 -0.000169836 12 1 -0.000025308 -0.000002975 -0.000012838 13 1 -0.000027982 0.000079707 0.000141084 14 1 -0.000027977 -0.000079754 0.000141064 15 16 0.000715510 0.000000000 0.000189221 16 8 0.002585302 0.000000121 -0.000036922 17 8 -0.000839563 0.000000232 -0.001828582 18 1 -0.000023604 0.000043654 0.000160258 19 1 -0.000023600 -0.000043702 0.000160241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585302 RMS 0.000581852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006108877 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69872 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710635 0.711578 -0.306732 2 6 0 -0.710589 -0.711531 -0.306946 3 6 0 -1.898571 -1.411801 -0.127152 4 6 0 -3.089919 -0.697536 0.075883 5 6 0 -3.089965 0.697313 0.076091 6 6 0 -1.898663 1.411717 -0.126730 7 6 0 0.646387 1.327497 -0.398728 8 6 0 0.646474 -1.327334 -0.399130 9 1 0 -1.905165 -2.500022 -0.123962 10 1 0 -4.018911 -1.242004 0.241733 11 1 0 -4.018992 1.241671 0.242103 12 1 0 -1.905329 2.499936 -0.123214 13 1 0 0.879368 1.672486 -1.425064 14 1 0 0.879476 -1.671997 -1.425570 15 16 0 1.708054 0.000034 0.144533 16 8 0 1.766696 -0.000183 1.588496 17 8 0 2.943282 0.000187 -0.605182 18 1 0 0.738570 -2.239385 0.221276 19 1 0 0.738424 2.239366 0.221953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423109 0.000000 3 C 2.439709 1.390685 0.000000 4 C 2.791592 2.409972 1.403819 0.000000 5 C 2.409972 2.791592 2.430861 1.394848 0.000000 6 C 1.390685 2.439709 2.823518 2.430861 1.403819 7 C 1.493094 2.451009 3.748910 4.276213 3.818758 8 C 2.451009 1.493094 2.560930 3.818758 4.276213 9 H 3.431426 2.158517 1.088245 2.166226 3.415658 10 H 3.880977 3.395209 2.158876 1.089485 2.156694 11 H 3.395209 3.880977 3.416643 2.156694 1.089485 12 H 2.158517 3.431426 3.911745 3.415658 2.166226 13 H 2.168438 3.075986 4.349063 4.860564 4.354312 14 H 3.075985 2.168437 3.077521 4.354312 4.860563 15 S 2.561249 2.561248 3.882633 4.848903 4.848904 16 O 3.199323 3.199322 4.286059 5.134298 5.134299 17 O 3.734470 3.734470 5.066140 6.111480 6.111480 18 H 3.329741 2.171041 2.785823 4.129863 4.827313 19 H 2.171041 3.329740 4.517371 4.827312 4.129862 6 7 8 9 10 6 C 0.000000 7 C 2.560929 0.000000 8 C 3.748910 2.654831 0.000000 9 H 3.911745 4.608234 2.821662 0.000000 10 H 3.416643 5.364470 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364470 4.313065 2.483675 12 H 1.088245 2.821662 4.608234 4.999958 4.313065 13 H 3.077520 1.107547 3.178946 5.182308 5.938485 14 H 4.349061 3.178946 1.107547 3.183400 5.192204 15 S 3.882634 1.784497 1.784497 4.402014 5.860907 16 O 4.286061 2.639486 2.639486 4.760701 6.068702 17 O 5.066139 2.660846 2.660846 5.476319 7.122671 18 H 4.517372 3.621540 1.106897 2.678891 4.860948 19 H 2.785823 1.106897 3.621540 5.437832 5.895130 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 5.192204 3.183398 0.000000 14 H 5.938483 5.182305 3.344483 0.000000 15 S 5.860908 4.402015 2.438739 2.438739 0.000000 16 O 6.068704 4.760705 3.559033 3.559033 1.445154 17 O 7.122671 5.476318 2.780023 2.780024 1.444943 18 H 5.895132 5.437834 4.246527 1.747536 2.441472 19 H 4.860947 2.678892 1.747536 4.246527 2.441472 16 17 18 19 16 O 0.000000 17 O 2.489293 0.000000 18 H 2.817865 3.249535 0.000000 19 H 2.817865 3.249534 4.478752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946758 0.7019779 0.6253539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4489944814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967466967213E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154441 0.000000624 0.000739238 2 6 -0.000154444 -0.000000862 0.000739230 3 6 -0.000290234 0.000034143 -0.000136046 4 6 -0.000443730 -0.000011466 -0.001121041 5 6 -0.000443723 0.000011773 -0.001121010 6 6 -0.000290223 -0.000034123 -0.000136013 7 6 -0.000161959 0.000110668 0.001214608 8 6 -0.000161953 -0.000111052 0.001214595 9 1 -0.000023827 0.000002914 -0.000012621 10 1 -0.000036755 0.000003969 -0.000163369 11 1 -0.000036754 -0.000003922 -0.000163365 12 1 -0.000023825 -0.000002912 -0.000012616 13 1 -0.000026701 0.000077095 0.000138619 14 1 -0.000026695 -0.000077141 0.000138599 15 16 0.000674441 -0.000000002 0.000184121 16 8 0.002489327 0.000000118 -0.000059805 17 8 -0.000842527 0.000000222 -0.001753551 18 1 -0.000022990 0.000043986 0.000155220 19 1 -0.000022986 -0.000044032 0.000155204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489327 RMS 0.000560698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006397305 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94302 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711873 0.711491 -0.300044 2 6 0 -0.711827 -0.711447 -0.300258 3 6 0 -1.901128 -1.411671 -0.128414 4 6 0 -3.093987 -0.697549 0.065716 5 6 0 -3.094033 0.697329 0.065924 6 6 0 -1.901220 1.411587 -0.127991 7 6 0 0.644840 1.328450 -0.387645 8 6 0 0.644926 -1.328291 -0.388046 9 1 0 -1.907693 -2.499901 -0.125347 10 1 0 -4.024227 -1.242036 0.224335 11 1 0 -4.024308 1.241708 0.224706 12 1 0 -1.907856 2.499815 -0.124599 13 1 0 0.876798 1.681450 -1.411615 14 1 0 0.876907 -1.680966 -1.412123 15 16 0 1.710200 0.000034 0.145107 16 8 0 1.783667 -0.000183 1.588399 17 8 0 2.937760 0.000189 -0.617316 18 1 0 0.736140 -2.236001 0.239046 19 1 0 0.735994 2.235976 0.239722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422938 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791710 2.410149 1.403770 0.000000 5 C 2.410149 2.791710 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823258 2.430776 1.403770 7 C 1.492977 2.451399 3.749322 4.276568 3.818796 8 C 2.451399 1.492977 2.560615 3.818796 4.276568 9 H 3.431260 2.158531 1.088254 2.166165 3.415592 10 H 3.881099 3.395396 2.158879 1.089483 2.156732 11 H 3.395396 3.881099 3.416578 2.156732 1.089483 12 H 2.158531 3.431260 3.911494 3.415592 2.166165 13 H 2.168015 3.079740 4.350963 4.858938 4.349611 14 H 3.079739 2.168015 3.072117 4.349611 4.858937 15 S 2.563351 2.563351 3.887083 4.855217 4.855218 16 O 3.209427 3.209426 4.303192 5.157169 5.157170 17 O 3.731814 3.731814 5.064307 6.110265 6.110265 18 H 3.327922 2.170650 2.787423 4.131192 4.827485 19 H 2.170649 3.327922 4.516111 4.827484 4.131191 6 7 8 9 10 6 C 0.000000 7 C 2.560615 0.000000 8 C 3.749322 2.656740 0.000000 9 H 3.911494 4.608741 2.820912 0.000000 10 H 3.416578 5.364895 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364895 4.313031 2.483744 12 H 1.088254 2.820912 4.608741 4.999716 4.313031 13 H 3.072117 1.107668 3.187475 5.185709 5.936595 14 H 4.350961 3.187475 1.107668 3.174971 5.185727 15 S 3.887083 1.784238 1.784238 4.405901 5.867935 16 O 4.303194 2.639497 2.639496 4.776155 6.093809 17 O 5.064307 2.659795 2.659795 5.474568 7.121851 18 H 4.516113 3.620274 1.107024 2.681842 4.863052 19 H 2.787423 1.107024 3.620273 5.436072 5.895465 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185727 3.174969 0.000000 14 H 5.936593 5.185707 3.362417 0.000000 15 S 5.867936 4.405902 2.438258 2.438258 0.000000 16 O 6.093811 4.776159 3.556738 3.556738 1.445162 17 O 7.121851 5.474568 2.775809 2.775810 1.445058 18 H 5.895466 5.436074 4.253338 1.747638 2.440792 19 H 4.863051 2.681843 1.747638 4.253338 2.440792 16 17 18 19 16 O 0.000000 17 O 2.489400 0.000000 18 H 2.813708 3.252850 0.000000 19 H 2.813708 3.252850 4.471976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966677 0.7005890 0.6240057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3704943444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970310777705E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148572 0.000001095 0.000708990 2 6 -0.000148574 -0.000001323 0.000708983 3 6 -0.000273210 0.000033373 -0.000133670 4 6 -0.000412473 -0.000011394 -0.001079356 5 6 -0.000412468 0.000011690 -0.001079329 6 6 -0.000273200 -0.000033353 -0.000133643 7 6 -0.000155341 0.000106291 0.001178373 8 6 -0.000155335 -0.000106663 0.001178359 9 1 -0.000022395 0.000002853 -0.000012377 10 1 -0.000033252 0.000003934 -0.000157036 11 1 -0.000033251 -0.000003889 -0.000157033 12 1 -0.000022394 -0.000002851 -0.000012373 13 1 -0.000025474 0.000074448 0.000136114 14 1 -0.000025468 -0.000074492 0.000136095 15 16 0.000635053 -0.000000003 0.000178888 16 8 0.002394754 0.000000115 -0.000081356 17 8 -0.000843667 0.000000213 -0.001679915 18 1 -0.000022368 0.000044276 0.000150151 19 1 -0.000022364 -0.000044322 0.000150135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394754 RMS 0.000539952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006705273 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18732 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713104 0.711405 -0.293388 2 6 0 -0.713058 -0.711363 -0.293601 3 6 0 -1.903622 -1.411543 -0.129699 4 6 0 -3.097917 -0.697563 0.055559 5 6 0 -3.097962 0.697346 0.055767 6 6 0 -1.903714 1.411459 -0.129276 7 6 0 0.643296 1.329395 -0.376488 8 6 0 0.643382 -1.329240 -0.376889 9 1 0 -1.910156 -2.499782 -0.126756 10 1 0 -4.029343 -1.242068 0.206979 11 1 0 -4.029424 1.241744 0.207350 12 1 0 -1.910319 2.499696 -0.126007 13 1 0 0.874276 1.690483 -1.397985 14 1 0 0.874385 -1.690003 -1.398496 15 16 0 1.712286 0.000034 0.145683 16 8 0 1.800611 -0.000182 1.588154 17 8 0 2.932029 0.000190 -0.629393 18 1 0 0.733691 -2.232495 0.256950 19 1 0 0.733546 2.232465 0.257625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422768 0.000000 3 C 2.439474 1.390884 0.000000 4 C 2.791825 2.410323 1.403719 0.000000 5 C 2.410323 2.791825 2.430691 1.394909 0.000000 6 C 1.390884 2.439474 2.823002 2.430691 1.403719 7 C 1.492862 2.451787 3.749725 4.276902 3.818814 8 C 2.451787 1.492862 2.560294 3.818814 4.276903 9 H 3.431096 2.158547 1.088262 2.166104 3.415527 10 H 3.881219 3.395582 2.158880 1.089480 2.156770 11 H 3.395582 3.881219 3.416514 2.156770 1.089480 12 H 2.158547 3.431096 3.911246 3.415527 2.166104 13 H 2.167603 3.083529 4.352910 4.857352 4.344927 14 H 3.083528 2.167603 3.066709 4.344927 4.857351 15 S 2.565414 2.565414 3.891423 4.861360 4.861360 16 O 3.219522 3.219521 4.320220 5.179842 5.179843 17 O 3.729037 3.729037 5.062233 6.108703 6.108703 18 H 3.326054 2.170261 2.789064 4.132529 4.827630 19 H 2.170261 3.326054 4.514805 4.827629 4.132528 6 7 8 9 10 6 C 0.000000 7 C 2.560294 0.000000 8 C 3.749725 2.658635 0.000000 9 H 3.911246 4.609238 2.820158 0.000000 10 H 3.416514 5.365296 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365296 4.312996 2.483811 12 H 1.088262 2.820158 4.609238 4.999478 4.312996 13 H 3.066709 1.107787 3.196040 5.189162 5.934748 14 H 4.352909 3.196040 1.107787 3.166501 5.179260 15 S 3.891424 1.783986 1.783986 4.409693 5.874766 16 O 4.320222 2.639502 2.639502 4.791525 6.118684 17 O 5.062233 2.658767 2.658768 5.472591 7.120633 18 H 4.514806 3.618906 1.107149 2.684884 4.865176 19 H 2.789065 1.107149 3.618906 5.434249 5.895765 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179260 3.166500 0.000000 14 H 5.934747 5.189160 3.380486 0.000000 15 S 5.874767 4.409694 2.437785 2.437785 0.000000 16 O 6.118685 4.791528 3.554360 3.554360 1.445173 17 O 7.120633 5.472591 2.771673 2.771673 1.445169 18 H 5.895767 5.434251 4.260086 1.747740 2.440126 19 H 4.865176 2.684885 1.747740 4.260086 2.440126 16 17 18 19 16 O 0.000000 17 O 2.489502 0.000000 18 H 2.809563 3.256252 0.000000 19 H 2.809564 3.256252 4.464960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985797 0.6992393 0.6226959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2940947871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973050462439E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142761 0.000001589 0.000679525 2 6 -0.000142764 -0.000001807 0.000679519 3 6 -0.000256745 0.000032610 -0.000131123 4 6 -0.000382649 -0.000011288 -0.001038450 5 6 -0.000382645 0.000011574 -0.001038425 6 6 -0.000256738 -0.000032589 -0.000131101 7 6 -0.000148826 0.000101923 0.001142238 8 6 -0.000148820 -0.000102281 0.001142223 9 1 -0.000021013 0.000002793 -0.000012116 10 1 -0.000029930 0.000003899 -0.000150839 11 1 -0.000029929 -0.000003855 -0.000150837 12 1 -0.000021012 -0.000002791 -0.000012112 13 1 -0.000024302 0.000071769 0.000133572 14 1 -0.000024297 -0.000071812 0.000133553 15 16 0.000597342 -0.000000005 0.000173541 16 8 0.002301630 0.000000111 -0.000101567 17 8 -0.000843066 0.000000204 -0.001607695 18 1 -0.000021739 0.000044524 0.000145054 19 1 -0.000021736 -0.000044568 0.000145039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301630 RMS 0.000519612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007033950 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43163 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714327 0.711320 -0.286762 2 6 0 -0.714281 -0.711280 -0.286976 3 6 0 -1.906053 -1.411417 -0.131007 4 6 0 -3.101708 -0.697578 0.045412 5 6 0 -3.101754 0.697363 0.045620 6 6 0 -1.906144 1.411333 -0.130583 7 6 0 0.641756 1.330333 -0.365259 8 6 0 0.641842 -1.330181 -0.365661 9 1 0 -1.912554 -2.499664 -0.128188 10 1 0 -4.034260 -1.242098 0.189664 11 1 0 -4.034341 1.241779 0.190035 12 1 0 -1.912716 2.499579 -0.127439 13 1 0 0.871799 1.699578 -1.384175 14 1 0 0.871909 -1.699103 -1.384688 15 16 0 1.714314 0.000034 0.146263 16 8 0 1.817525 -0.000181 1.587759 17 8 0 2.926088 0.000192 -0.641409 18 1 0 0.731226 -2.228868 0.274985 19 1 0 0.731080 2.228832 0.275658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422599 0.000000 3 C 2.439361 1.390985 0.000000 4 C 2.791939 2.410494 1.403667 0.000000 5 C 2.410494 2.791939 2.430607 1.394941 0.000000 6 C 1.390985 2.439361 2.822749 2.430607 1.403667 7 C 1.492749 2.452171 3.750119 4.277218 3.818813 8 C 2.452171 1.492749 2.559967 3.818813 4.277218 9 H 3.430934 2.158562 1.088271 2.166043 3.415463 10 H 3.881337 3.395764 2.158880 1.089478 2.156809 11 H 3.395764 3.881337 3.416449 2.156809 1.089478 12 H 2.158562 3.430934 3.911003 3.415463 2.166043 13 H 2.167203 3.087350 4.354903 4.855805 4.340262 14 H 3.087349 2.167202 3.061299 4.340262 4.855804 15 S 2.567438 2.567437 3.895655 4.867330 4.867331 16 O 3.229603 3.229603 4.337139 5.202312 5.202313 17 O 3.726137 3.726138 5.059915 6.106794 6.106794 18 H 3.324137 2.169876 2.790751 4.133876 4.827750 19 H 2.169876 3.324136 4.513453 4.827749 4.133876 6 7 8 9 10 6 C 0.000000 7 C 2.559967 0.000000 8 C 3.750119 2.660513 0.000000 9 H 3.911003 4.609726 2.819401 0.000000 10 H 3.416449 5.365674 4.709784 2.486793 0.000000 11 H 2.158880 4.709784 5.365674 4.312962 2.483877 12 H 1.088271 2.819401 4.609726 4.999243 4.312962 13 H 3.061299 1.107905 3.204636 5.192664 5.932945 14 H 4.354902 3.204636 1.107905 3.157994 5.172807 15 S 3.895655 1.783741 1.783741 4.413387 5.881401 16 O 4.337140 2.639504 2.639504 4.806805 6.143322 17 O 5.059914 2.657764 2.657764 5.470387 7.119017 18 H 4.513454 3.617433 1.107273 2.688019 4.867324 19 H 2.790751 1.107273 3.617433 5.432363 5.896034 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172807 3.157992 0.000000 14 H 5.932944 5.192663 3.398682 0.000000 15 S 5.881401 4.413387 2.437319 2.437319 0.000000 16 O 6.143324 4.806808 3.551897 3.551897 1.445187 17 O 7.119017 5.470387 2.767619 2.767620 1.445277 18 H 5.896035 5.432364 4.266762 1.747844 2.439474 19 H 4.867324 2.688020 1.747844 4.266762 2.439474 16 17 18 19 16 O 0.000000 17 O 2.489600 0.000000 18 H 2.805435 3.259741 0.000000 19 H 2.805436 3.259740 4.457700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004134 0.6979288 0.6214244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2197981292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000265 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975687952297E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136997 0.000002065 0.000650834 2 6 -0.000136999 -0.000002273 0.000650827 3 6 -0.000240894 0.000031865 -0.000128415 4 6 -0.000354193 -0.000011200 -0.000998318 5 6 -0.000354189 0.000011476 -0.000998298 6 6 -0.000240888 -0.000031843 -0.000128399 7 6 -0.000142412 0.000097566 0.001106223 8 6 -0.000142407 -0.000097913 0.001106207 9 1 -0.000019684 0.000002733 -0.000011840 10 1 -0.000026771 0.000003865 -0.000144779 11 1 -0.000026770 -0.000003823 -0.000144777 12 1 -0.000019684 -0.000002731 -0.000011837 13 1 -0.000023180 0.000069063 0.000130994 14 1 -0.000023175 -0.000069105 0.000130975 15 16 0.000561196 -0.000000005 0.000168125 16 8 0.002210006 0.000000107 -0.000120452 17 8 -0.000840751 0.000000195 -0.001536931 18 1 -0.000021106 0.000044728 0.000139939 19 1 -0.000021102 -0.000044771 0.000139923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210006 RMS 0.000499676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007385641 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67593 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715541 0.711235 -0.280167 2 6 0 -0.715495 -0.711197 -0.280381 3 6 0 -1.908419 -1.411293 -0.132337 4 6 0 -3.105362 -0.697593 0.035275 5 6 0 -3.105408 0.697381 0.035484 6 6 0 -1.908511 1.411209 -0.131913 7 6 0 0.640220 1.331261 -0.353959 8 6 0 0.640307 -1.331112 -0.354361 9 1 0 -1.914885 -2.499549 -0.129642 10 1 0 -4.038978 -1.242127 0.172391 11 1 0 -4.039059 1.241813 0.172762 12 1 0 -1.915048 2.499464 -0.128892 13 1 0 0.869370 1.708734 -1.370184 14 1 0 0.869480 -1.708263 -1.370700 15 16 0 1.716283 0.000034 0.146845 16 8 0 1.834405 -0.000180 1.587213 17 8 0 2.919940 0.000194 -0.653363 18 1 0 0.728744 -2.225116 0.293145 19 1 0 0.728599 2.225074 0.293817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422432 0.000000 3 C 2.439249 1.391086 0.000000 4 C 2.792051 2.410662 1.403615 0.000000 5 C 2.410662 2.792051 2.430525 1.394974 0.000000 6 C 1.391086 2.439249 2.822501 2.430525 1.403615 7 C 1.492637 2.452552 3.750504 4.277516 3.818795 8 C 2.452552 1.492637 2.559634 3.818795 4.277516 9 H 3.430775 2.158578 1.088279 2.165982 3.415402 10 H 3.881452 3.395944 2.158879 1.089476 2.156847 11 H 3.395944 3.881452 3.416385 2.156847 1.089476 12 H 2.158578 3.430775 3.910763 3.415402 2.165982 13 H 2.166814 3.091202 4.356941 4.854299 4.335619 14 H 3.091201 2.166813 3.055889 4.335619 4.854298 15 S 2.569419 2.569419 3.899775 4.873129 4.873130 16 O 3.239668 3.239667 4.353943 5.224576 5.224577 17 O 3.723114 3.723114 5.057353 6.104539 6.104539 18 H 3.322168 2.169494 2.792485 4.135238 4.827846 19 H 2.169494 3.322168 4.512054 4.827845 4.135237 6 7 8 9 10 6 C 0.000000 7 C 2.559634 0.000000 8 C 3.750504 2.662373 0.000000 9 H 3.910763 4.610204 2.818643 0.000000 10 H 3.416385 5.366029 4.709681 2.486786 0.000000 11 H 2.158879 4.709681 5.366029 4.312929 2.483941 12 H 1.088279 2.818643 4.610204 4.999012 4.312929 13 H 3.055889 1.108020 3.213258 5.196216 5.931188 14 H 4.356940 3.213258 1.108020 3.149452 5.166370 15 S 3.899776 1.783503 1.783503 4.416983 5.887839 16 O 4.353945 2.639501 2.639500 4.821992 6.167721 17 O 5.057352 2.656785 2.656785 5.467955 7.117006 18 H 4.512055 3.615853 1.107396 2.691252 4.869499 19 H 2.792485 1.107396 3.615853 5.430413 5.896272 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166369 3.149451 0.000000 14 H 5.931187 5.196214 3.416997 0.000000 15 S 5.887839 4.416983 2.436862 2.436862 0.000000 16 O 6.167723 4.821994 3.549349 3.549349 1.445203 17 O 7.117006 5.467955 2.763654 2.763654 1.445381 18 H 5.896273 5.430414 4.273360 1.747948 2.438837 19 H 4.869499 2.691252 1.747948 4.273360 2.438837 16 17 18 19 16 O 0.000000 17 O 2.489693 0.000000 18 H 2.801328 3.263314 0.000000 19 H 2.801328 3.263314 4.450190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021705 0.6966571 0.6201909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1476073071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978225168054E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131302 0.000002538 0.000622897 2 6 -0.000131303 -0.000002737 0.000622892 3 6 -0.000225626 0.000031133 -0.000125565 4 6 -0.000327081 -0.000011108 -0.000958961 5 6 -0.000327079 0.000011375 -0.000958943 6 6 -0.000225620 -0.000031112 -0.000125553 7 6 -0.000136110 0.000093236 0.001070354 8 6 -0.000136104 -0.000093571 0.001070337 9 1 -0.000018406 0.000002675 -0.000011552 10 1 -0.000023775 0.000003833 -0.000138852 11 1 -0.000023775 -0.000003792 -0.000138851 12 1 -0.000018406 -0.000002673 -0.000011550 13 1 -0.000022107 0.000066332 0.000128380 14 1 -0.000022102 -0.000066374 0.000128362 15 16 0.000526615 -0.000000006 0.000162652 16 8 0.002119914 0.000000104 -0.000138014 17 8 -0.000836802 0.000000186 -0.001467634 18 1 -0.000020468 0.000044887 0.000134808 19 1 -0.000020464 -0.000044928 0.000134793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119914 RMS 0.000480143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007761653 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92023 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716746 0.711152 -0.273603 2 6 0 -0.716699 -0.711116 -0.273817 3 6 0 -1.910721 -1.411171 -0.133688 4 6 0 -3.108879 -0.697608 0.025149 5 6 0 -3.108924 0.697399 0.025358 6 6 0 -1.910812 1.411087 -0.133265 7 6 0 0.638690 1.332179 -0.342591 8 6 0 0.638776 -1.332034 -0.342993 9 1 0 -1.917150 -2.499435 -0.131116 10 1 0 -4.043501 -1.242156 0.155159 11 1 0 -4.043582 1.241847 0.155531 12 1 0 -1.917312 2.499350 -0.130366 13 1 0 0.866985 1.717944 -1.356013 14 1 0 0.867096 -1.717478 -1.356531 15 16 0 1.718192 0.000033 0.147430 16 8 0 1.851248 -0.000180 1.586515 17 8 0 2.913585 0.000195 -0.665252 18 1 0 0.726247 -2.221237 0.311425 19 1 0 0.726102 2.221189 0.312096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422268 0.000000 3 C 2.439140 1.391186 0.000000 4 C 2.792160 2.410827 1.403561 0.000000 5 C 2.410827 2.792160 2.430443 1.395007 0.000000 6 C 1.391186 2.439140 2.822258 2.430443 1.403561 7 C 1.492527 2.452929 3.750879 4.277796 3.818762 8 C 2.452929 1.492527 2.559297 3.818762 4.277796 9 H 3.430618 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396120 2.158877 1.089474 2.156885 11 H 3.396120 3.881565 3.416320 2.156885 1.089474 12 H 2.158595 3.430618 3.910528 3.415342 2.165922 13 H 2.166436 3.095083 4.359023 4.852834 4.330999 14 H 3.095082 2.166436 3.050481 4.330999 4.852833 15 S 2.571358 2.571357 3.903784 4.878757 4.878757 16 O 3.249711 3.249710 4.370629 5.246630 5.246630 17 O 3.719966 3.719966 5.054546 6.101938 6.101938 18 H 3.320149 2.169117 2.794267 4.136615 4.827919 19 H 2.169116 3.320148 4.510609 4.827919 4.136615 6 7 8 9 10 6 C 0.000000 7 C 2.559297 0.000000 8 C 3.750880 2.664212 0.000000 9 H 3.910528 4.610672 2.817885 0.000000 10 H 3.416320 5.366364 4.709559 2.486780 0.000000 11 H 2.158877 4.709559 5.366364 4.312896 2.484002 12 H 1.088287 2.817885 4.610672 4.998786 4.312896 13 H 3.050481 1.108133 3.221902 5.199814 5.929477 14 H 4.359022 3.221902 1.108133 3.140879 5.159952 15 S 3.903785 1.783271 1.783271 4.420480 5.894082 16 O 4.370630 2.639493 2.639493 4.837081 6.191877 17 O 5.054546 2.655831 2.655831 5.465295 7.114601 18 H 4.510610 3.614161 1.107518 2.694584 4.871705 19 H 2.794267 1.107518 3.614161 5.428399 5.896482 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159952 3.140878 0.000000 14 H 5.929477 5.199813 3.435422 0.000000 15 S 5.894082 4.420480 2.436413 2.436413 0.000000 16 O 6.191878 4.837083 3.546715 3.546715 1.445223 17 O 7.114601 5.465295 2.759779 2.759780 1.445481 18 H 5.896483 5.428400 4.279872 1.748053 2.438215 19 H 4.871705 2.694585 1.748053 4.279871 2.438215 16 17 18 19 16 O 0.000000 17 O 2.489782 0.000000 18 H 2.797244 3.266972 0.000000 19 H 2.797244 3.266972 4.442426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038529 0.6954244 0.6189953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0775245280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980664017296E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125684 0.000003016 0.000595703 2 6 -0.000125685 -0.000003206 0.000595698 3 6 -0.000210931 0.000030416 -0.000122587 4 6 -0.000301284 -0.000011005 -0.000920375 5 6 -0.000301282 0.000011262 -0.000920359 6 6 -0.000210926 -0.000030393 -0.000122578 7 6 -0.000129918 0.000088937 0.001034653 8 6 -0.000129913 -0.000089261 0.001034635 9 1 -0.000017179 0.000002618 -0.000011252 10 1 -0.000020939 0.000003800 -0.000133057 11 1 -0.000020939 -0.000003761 -0.000133056 12 1 -0.000017178 -0.000002615 -0.000011251 13 1 -0.000021082 0.000063583 0.000125733 14 1 -0.000021077 -0.000063623 0.000125716 15 16 0.000493564 -0.000000006 0.000157141 16 8 0.002031386 0.000000102 -0.000154263 17 8 -0.000831282 0.000000177 -0.001399819 18 1 -0.000019826 0.000044999 0.000129667 19 1 -0.000019823 -0.000045039 0.000129652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031386 RMS 0.000461008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008163973 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16454 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717940 0.711070 -0.267068 2 6 0 -0.717894 -0.711036 -0.267282 3 6 0 -1.912956 -1.411051 -0.135060 4 6 0 -3.112258 -0.697624 0.015034 5 6 0 -3.112304 0.697417 0.015244 6 6 0 -1.913048 1.410968 -0.134637 7 6 0 0.637164 1.333085 -0.331154 8 6 0 0.637251 -1.332943 -0.331556 9 1 0 -1.919347 -2.499324 -0.132610 10 1 0 -4.047828 -1.242183 0.137970 11 1 0 -4.047908 1.241879 0.138342 12 1 0 -1.919509 2.499239 -0.131860 13 1 0 0.864646 1.727206 -1.341661 14 1 0 0.864757 -1.726745 -1.342182 15 16 0 1.720043 0.000033 0.148016 16 8 0 1.868050 -0.000179 1.585663 17 8 0 2.907023 0.000197 -0.677073 18 1 0 0.723736 -2.217229 0.329822 19 1 0 0.723591 2.217176 0.330491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422105 0.000000 3 C 2.439034 1.391287 0.000000 4 C 2.792268 2.410988 1.403507 0.000000 5 C 2.410988 2.792268 2.430363 1.395041 0.000000 6 C 1.391287 2.439034 2.822019 2.430363 1.403507 7 C 1.492420 2.453302 3.751246 4.278059 3.818713 8 C 2.453302 1.492420 2.558958 3.818714 4.278059 9 H 3.430464 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396293 2.158874 1.089471 2.156923 11 H 3.396293 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430464 3.910297 3.415284 2.165863 13 H 2.166070 3.098991 4.361148 4.851411 4.326405 14 H 3.098990 2.166070 3.045078 4.326405 4.851410 15 S 2.573252 2.573252 3.907681 4.884213 4.884214 16 O 3.259728 3.259728 4.387192 5.268470 5.268470 17 O 3.716692 3.716692 5.051494 6.098993 6.098992 18 H 3.318077 2.168743 2.796101 4.138011 4.827973 19 H 2.168743 3.318077 4.509119 4.827972 4.138011 6 7 8 9 10 6 C 0.000000 7 C 2.558958 0.000000 8 C 3.751246 2.666028 0.000000 9 H 3.910297 4.611131 2.817129 0.000000 10 H 3.416257 5.366678 4.709421 2.486775 0.000000 11 H 2.158874 4.709421 5.366678 4.312863 2.484062 12 H 1.088294 2.817129 4.611131 4.998564 4.312863 13 H 3.045077 1.108243 3.230562 5.203458 5.927813 14 H 4.361147 3.230562 1.108243 3.132280 5.153556 15 S 3.907681 1.783047 1.783047 4.423878 5.900130 16 O 4.387193 2.639481 2.639481 4.852068 6.215786 17 O 5.051494 2.654903 2.654903 5.462407 7.111803 18 H 4.509120 3.612355 1.107638 2.698019 4.873945 19 H 2.796101 1.107638 3.612355 5.426321 5.896666 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153556 3.132279 0.000000 14 H 5.927813 5.203457 3.453950 0.000000 15 S 5.900130 4.423878 2.435973 2.435973 0.000000 16 O 6.215787 4.852070 3.543995 3.543995 1.445246 17 O 7.111803 5.462406 2.756001 2.756002 1.445577 18 H 5.896667 5.426322 4.286289 1.748159 2.437608 19 H 4.873945 2.698019 1.748159 4.286289 2.437608 16 17 18 19 16 O 0.000000 17 O 2.489867 0.000000 18 H 2.793189 3.270712 0.000000 19 H 2.793189 3.270712 4.434405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054621 0.6942304 0.6178375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0095517451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983006391921E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120151 0.000003487 0.000569238 2 6 -0.000120152 -0.000003668 0.000569235 3 6 -0.000196812 0.000029713 -0.000119491 4 6 -0.000276761 -0.000010901 -0.000882556 5 6 -0.000276759 0.000011148 -0.000882543 6 6 -0.000196808 -0.000029691 -0.000119484 7 6 -0.000123843 0.000084681 0.000999138 8 6 -0.000123838 -0.000084992 0.000999120 9 1 -0.000016002 0.000002562 -0.000010943 10 1 -0.000018257 0.000003769 -0.000127394 11 1 -0.000018256 -0.000003731 -0.000127393 12 1 -0.000016001 -0.000002559 -0.000010941 13 1 -0.000020104 0.000060817 0.000123053 14 1 -0.000020100 -0.000060856 0.000123037 15 16 0.000462003 -0.000000007 0.000151606 16 8 0.001944449 0.000000099 -0.000169213 17 8 -0.000824247 0.000000168 -0.001333495 18 1 -0.000019182 0.000045064 0.000124521 19 1 -0.000019179 -0.000045102 0.000124506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944449 RMS 0.000442269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008591894 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40884 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719123 0.710988 -0.260562 2 6 0 -0.719077 -0.710957 -0.260776 3 6 0 -1.915125 -1.410934 -0.136453 4 6 0 -3.115501 -0.697640 0.004932 5 6 0 -3.115546 0.697436 0.005141 6 6 0 -1.915217 1.410851 -0.136029 7 6 0 0.635644 1.333978 -0.319651 8 6 0 0.635731 -1.333840 -0.320054 9 1 0 -1.921476 -2.499215 -0.134124 10 1 0 -4.051960 -1.242210 0.120823 11 1 0 -4.052041 1.241910 0.121196 12 1 0 -1.921638 2.499131 -0.133373 13 1 0 0.862350 1.736515 -1.327130 14 1 0 0.862463 -1.736058 -1.327653 15 16 0 1.721834 0.000033 0.148603 16 8 0 1.884809 -0.000178 1.584655 17 8 0 2.900255 0.000198 -0.688824 18 1 0 0.721211 -2.213091 0.348329 19 1 0 0.721067 2.213032 0.348997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421945 0.000000 3 C 2.438930 1.391387 0.000000 4 C 2.792373 2.411146 1.403453 0.000000 5 C 2.411146 2.792373 2.430285 1.395076 0.000000 6 C 1.391387 2.438930 2.821785 2.430285 1.403453 7 C 1.492314 2.453669 3.751604 4.278307 3.818652 8 C 2.453669 1.492314 2.558617 3.818652 4.278307 9 H 3.430313 2.158628 1.088302 2.165804 3.415227 10 H 3.881783 3.396463 2.158871 1.089469 2.156961 11 H 3.396463 3.881783 3.416193 2.156961 1.089469 12 H 2.158628 3.430313 3.910072 3.415227 2.165804 13 H 2.165716 3.102924 4.363315 4.850030 4.321839 14 H 3.102923 2.165716 3.039681 4.321839 4.850030 15 S 2.575101 2.575101 3.911465 4.889498 4.889498 16 O 3.269717 3.269716 4.403629 5.290092 5.290093 17 O 3.713291 3.713291 5.048197 6.095703 6.095703 18 H 3.315954 2.168374 2.797988 4.139429 4.828007 19 H 2.168374 3.315954 4.507583 4.828006 4.139428 6 7 8 9 10 6 C 0.000000 7 C 2.558617 0.000000 8 C 3.751604 2.667819 0.000000 9 H 3.910072 4.611578 2.816376 0.000000 10 H 3.416193 5.366973 4.709269 2.486770 0.000000 11 H 2.158871 4.709269 5.366973 4.312832 2.484120 12 H 1.088302 2.816376 4.611578 4.998346 4.312832 13 H 3.039681 1.108352 3.239234 5.207145 5.926197 14 H 4.363314 3.239234 1.108352 3.123657 5.147186 15 S 3.911465 1.782829 1.782829 4.427175 5.905983 16 O 4.403630 2.639464 2.639464 4.866949 6.239445 17 O 5.048197 2.654001 2.654001 5.459290 7.108615 18 H 4.507583 3.610432 1.107756 2.701559 4.876221 19 H 2.797988 1.107756 3.610432 5.424179 5.896825 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147186 3.123657 0.000000 14 H 5.926197 5.207144 3.472573 0.000000 15 S 5.905983 4.427176 2.435542 2.435542 0.000000 16 O 6.239446 4.866950 3.541188 3.541188 1.445271 17 O 7.108614 5.459290 2.752323 2.752324 1.445670 18 H 5.896826 5.424179 4.292606 1.748265 2.437018 19 H 4.876221 2.701560 1.748265 4.292606 2.437018 16 17 18 19 16 O 0.000000 17 O 2.489948 0.000000 18 H 2.789166 3.274533 0.000000 19 H 2.789166 3.274533 4.426123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070000 0.6930750 0.6167172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9436931057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985254165217E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114709 0.000003946 0.000543500 2 6 -0.000114710 -0.000004119 0.000543496 3 6 -0.000183257 0.000029027 -0.000116293 4 6 -0.000253479 -0.000010787 -0.000845508 5 6 -0.000253478 0.000011025 -0.000845495 6 6 -0.000183254 -0.000029004 -0.000116288 7 6 -0.000117909 0.000080519 0.000963827 8 6 -0.000117904 -0.000080819 0.000963809 9 1 -0.000014876 0.000002504 -0.000010624 10 1 -0.000015724 0.000003737 -0.000121857 11 1 -0.000015724 -0.000003701 -0.000121857 12 1 -0.000014876 -0.000002502 -0.000010622 13 1 -0.000019170 0.000058027 0.000120315 14 1 -0.000019166 -0.000058066 0.000120299 15 16 0.000431901 -0.000000007 0.000146045 16 8 0.001859138 0.000000097 -0.000182817 17 8 -0.000815737 0.000000159 -0.001268689 18 1 -0.000018534 0.000045078 0.000119387 19 1 -0.000018531 -0.000045114 0.000119373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859138 RMS 0.000423922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009044721 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65315 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720294 0.710909 -0.254086 2 6 0 -0.720248 -0.710879 -0.254300 3 6 0 -1.917227 -1.410820 -0.137865 4 6 0 -3.118607 -0.697656 -0.005159 5 6 0 -3.118652 0.697455 -0.004950 6 6 0 -1.917319 1.410737 -0.137441 7 6 0 0.634131 1.334858 -0.308084 8 6 0 0.634217 -1.334724 -0.308486 9 1 0 -1.923536 -2.499109 -0.135656 10 1 0 -4.055899 -1.242235 0.103718 11 1 0 -4.055980 1.241941 0.104091 12 1 0 -1.923698 2.499025 -0.134905 13 1 0 0.860099 1.745865 -1.312419 14 1 0 0.860212 -1.745414 -1.312946 15 16 0 1.723566 0.000033 0.149191 16 8 0 1.901521 -0.000177 1.583492 17 8 0 2.893282 0.000200 -0.700503 18 1 0 0.718674 -2.208820 0.366942 19 1 0 0.718530 2.208756 0.367609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421788 0.000000 3 C 2.438829 1.391486 0.000000 4 C 2.792476 2.411300 1.403398 0.000000 5 C 2.411300 2.792476 2.430208 1.395110 0.000000 6 C 1.391486 2.438829 2.821556 2.430208 1.403398 7 C 1.492211 2.454032 3.751952 4.278541 3.818579 8 C 2.454032 1.492211 2.558275 3.818579 4.278541 9 H 3.430164 2.158644 1.088309 2.165746 3.415172 10 H 3.881888 3.396629 2.158866 1.089467 2.156998 11 H 3.396629 3.881888 3.416130 2.156998 1.089467 12 H 2.158644 3.430164 3.909851 3.415172 2.165746 13 H 2.165375 3.106880 4.365521 4.848693 4.317302 14 H 3.106880 2.165374 3.034293 4.317302 4.848692 15 S 2.576903 2.576903 3.915135 4.894612 4.894612 16 O 3.279673 3.279672 4.419934 5.311494 5.311495 17 O 3.709761 3.709761 5.044654 6.092070 6.092069 18 H 3.313778 2.168010 2.799930 4.140870 4.828023 19 H 2.168010 3.313778 4.506001 4.828023 4.140869 6 7 8 9 10 6 C 0.000000 7 C 2.558275 0.000000 8 C 3.751952 2.669581 0.000000 9 H 3.909851 4.612016 2.815629 0.000000 10 H 3.416130 5.367250 4.709104 2.486766 0.000000 11 H 2.158866 4.709104 5.367250 4.312800 2.484176 12 H 1.088309 2.815629 4.612016 4.998133 4.312800 13 H 3.034293 1.108458 3.247912 5.210873 5.924629 14 H 4.365521 3.247912 1.108458 3.115015 5.140844 15 S 3.915135 1.782618 1.782618 4.430373 5.911643 16 O 4.419935 2.639443 2.639443 4.881720 6.262851 17 O 5.044654 2.653125 2.653125 5.455945 7.105036 18 H 4.506002 3.608388 1.107873 2.705207 4.878537 19 H 2.799930 1.107873 3.608388 5.421972 5.896962 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140844 3.115015 0.000000 14 H 5.924628 5.210872 3.491279 0.000000 15 S 5.911643 4.430373 2.435120 2.435120 0.000000 16 O 6.262852 4.881721 3.538295 3.538295 1.445298 17 O 7.105036 5.455944 2.748750 2.748750 1.445758 18 H 5.896963 5.421973 4.298813 1.748372 2.436444 19 H 4.878537 2.705208 1.748372 4.298813 2.436444 16 17 18 19 16 O 0.000000 17 O 2.490025 0.000000 18 H 2.785180 3.278434 0.000000 19 H 2.785180 3.278434 4.417577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084681 0.6919580 0.6156343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8799449767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987409188239E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109374 0.000004421 0.000518457 2 6 -0.000109375 -0.000004585 0.000518454 3 6 -0.000170266 0.000028358 -0.000112993 4 6 -0.000231407 -0.000010671 -0.000809213 5 6 -0.000231406 0.000010899 -0.000809202 6 6 -0.000170263 -0.000028335 -0.000112990 7 6 -0.000112063 0.000076365 0.000928737 8 6 -0.000112058 -0.000076653 0.000928720 9 1 -0.000013798 0.000002452 -0.000010298 10 1 -0.000013334 0.000003706 -0.000116451 11 1 -0.000013334 -0.000003672 -0.000116451 12 1 -0.000013797 -0.000002450 -0.000010297 13 1 -0.000018279 0.000055241 0.000117571 14 1 -0.000018275 -0.000055279 0.000117556 15 16 0.000403210 -0.000000007 0.000140510 16 8 0.001775438 0.000000095 -0.000195219 17 8 -0.000805846 0.000000151 -0.001205371 18 1 -0.000017888 0.000045041 0.000114246 19 1 -0.000017885 -0.000045076 0.000114231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775438 RMS 0.000405960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009538580 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89745 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721453 0.710830 -0.247637 2 6 0 -0.721406 -0.710803 -0.247851 3 6 0 -1.919261 -1.410708 -0.139295 4 6 0 -3.121576 -0.697672 -0.015237 5 6 0 -3.121621 0.697474 -0.015028 6 6 0 -1.919352 1.410625 -0.138871 7 6 0 0.632623 1.335722 -0.296454 8 6 0 0.632710 -1.335592 -0.296856 9 1 0 -1.925527 -2.499004 -0.137205 10 1 0 -4.059647 -1.242260 0.086655 11 1 0 -4.059727 1.241971 0.087028 12 1 0 -1.925689 2.498921 -0.136454 13 1 0 0.857890 1.755254 -1.297531 14 1 0 0.858003 -1.754807 -1.298060 15 16 0 1.725239 0.000033 0.149780 16 8 0 1.918184 -0.000176 1.582172 17 8 0 2.886105 0.000201 -0.712107 18 1 0 0.716126 -2.204416 0.385656 19 1 0 0.715983 2.204346 0.386320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421633 0.000000 3 C 2.438731 1.391584 0.000000 4 C 2.792576 2.411451 1.403344 0.000000 5 C 2.411451 2.792576 2.430132 1.395145 0.000000 6 C 1.391584 2.438731 2.821333 2.430132 1.403344 7 C 1.492110 2.454388 3.752291 4.278760 3.818496 8 C 2.454388 1.492110 2.557933 3.818496 4.278760 9 H 3.430019 2.158661 1.088317 2.165689 3.415119 10 H 3.881991 3.396791 2.158861 1.089466 2.157034 11 H 3.396791 3.881991 3.416068 2.157034 1.089466 12 H 2.158661 3.430019 3.909635 3.415119 2.165689 13 H 2.165045 3.110858 4.367767 4.847398 4.312798 14 H 3.110858 2.165045 3.028917 4.312797 4.847398 15 S 2.578657 2.578657 3.918690 4.899555 4.899555 16 O 3.289591 3.289591 4.436105 5.332672 5.332672 17 O 3.706103 3.706103 5.040865 6.088094 6.088094 18 H 3.311549 2.167651 2.801929 4.142336 4.828024 19 H 2.167651 3.311549 4.504375 4.828024 4.142336 6 7 8 9 10 6 C 0.000000 7 C 2.557933 0.000000 8 C 3.752291 2.671314 0.000000 9 H 3.909635 4.612442 2.814888 0.000000 10 H 3.416068 5.367510 4.708928 2.486762 0.000000 11 H 2.158861 4.708928 5.367510 4.312770 2.484231 12 H 1.088317 2.814888 4.612442 4.997925 4.312770 13 H 3.028916 1.108561 3.256591 5.214641 5.923109 14 H 4.367766 3.256590 1.108561 3.106358 5.134532 15 S 3.918690 1.782414 1.782414 4.433469 5.917109 16 O 4.436105 2.639418 2.639417 4.896377 6.286000 17 O 5.040865 2.652276 2.652276 5.452371 7.101071 18 H 4.504375 3.606221 1.107988 2.708966 4.880896 19 H 2.801929 1.107988 3.606221 5.419701 5.897078 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134532 3.106357 0.000000 14 H 5.923109 5.214640 3.510061 0.000000 15 S 5.917109 4.433469 2.434708 2.434708 0.000000 16 O 6.286001 4.896378 3.535314 3.535314 1.445328 17 O 7.101070 5.452371 2.745285 2.745285 1.445842 18 H 5.897078 5.419702 4.304904 1.748478 2.435887 19 H 4.880896 2.708966 1.748478 4.304904 2.435887 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 2.781235 3.282413 0.000000 19 H 2.781235 3.282413 4.408763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098681 0.6908795 0.6145886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8183109681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989473279819E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104143 0.000004882 0.000494103 2 6 -0.000104144 -0.000005039 0.000494100 3 6 -0.000157827 0.000027706 -0.000109602 4 6 -0.000210505 -0.000010552 -0.000773672 5 6 -0.000210504 0.000010771 -0.000773663 6 6 -0.000157824 -0.000027684 -0.000109601 7 6 -0.000106347 0.000072282 0.000893883 8 6 -0.000106343 -0.000072560 0.000893866 9 1 -0.000012767 0.000002400 -0.000009966 10 1 -0.000011083 0.000003676 -0.000111170 11 1 -0.000011083 -0.000003643 -0.000111170 12 1 -0.000012767 -0.000002398 -0.000009965 13 1 -0.000017432 0.000052448 0.000114798 14 1 -0.000017428 -0.000052484 0.000114784 15 16 0.000375894 -0.000000007 0.000134993 16 8 0.001693381 0.000000092 -0.000206373 17 8 -0.000794601 0.000000143 -0.001143558 18 1 -0.000017240 0.000044954 0.000109113 19 1 -0.000017237 -0.000044988 0.000109099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693381 RMS 0.000388377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010069408 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14175 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722597 0.710754 -0.241217 2 6 0 -0.722551 -0.710728 -0.241431 3 6 0 -1.921226 -1.410599 -0.140744 4 6 0 -3.124409 -0.697688 -0.025302 5 6 0 -3.124455 0.697493 -0.025093 6 6 0 -1.921317 1.410516 -0.140320 7 6 0 0.631122 1.336571 -0.284762 8 6 0 0.631209 -1.336444 -0.285164 9 1 0 -1.927449 -2.498903 -0.138771 10 1 0 -4.063203 -1.242284 0.069635 11 1 0 -4.063284 1.241999 0.070008 12 1 0 -1.927611 2.498820 -0.138019 13 1 0 0.855723 1.764675 -1.282464 14 1 0 0.855837 -1.764233 -1.282996 15 16 0 1.726853 0.000033 0.150370 16 8 0 1.934793 -0.000176 1.580694 17 8 0 2.878725 0.000203 -0.723634 18 1 0 0.713568 -2.199877 0.404463 19 1 0 0.713425 2.199801 0.405127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421481 0.000000 3 C 2.438635 1.391681 0.000000 4 C 2.792674 2.411598 1.403289 0.000000 5 C 2.411598 2.792674 2.430059 1.395180 0.000000 6 C 1.391681 2.438635 2.821115 2.430059 1.403289 7 C 1.492012 2.454738 3.752620 4.278965 3.818404 8 C 2.454738 1.492012 2.557592 3.818404 4.278965 9 H 3.429877 2.158677 1.088324 2.165633 3.415068 10 H 3.882091 3.396950 2.158855 1.089464 2.157071 11 H 3.396950 3.882091 3.416007 2.157071 1.089464 12 H 2.158677 3.429877 3.909425 3.415068 2.165633 13 H 2.164727 3.114855 4.370050 4.846147 4.308327 14 H 3.114855 2.164727 3.023554 4.308327 4.846147 15 S 2.580363 2.580363 3.922130 4.904327 4.904327 16 O 3.299470 3.299470 4.452136 5.353623 5.353623 17 O 3.702315 3.702315 5.036829 6.083777 6.083777 18 H 3.309266 2.167298 2.803987 4.143831 4.828010 19 H 2.167298 3.309266 4.502704 4.828010 4.143831 6 7 8 9 10 6 C 0.000000 7 C 2.557592 0.000000 8 C 3.752620 2.673014 0.000000 9 H 3.909425 4.612858 2.814155 0.000000 10 H 3.416007 5.367753 4.708742 2.486759 0.000000 11 H 2.158855 4.708742 5.367753 4.312740 2.484283 12 H 1.088324 2.814155 4.612858 4.997723 4.312740 13 H 3.023553 1.108661 3.265265 5.218446 5.921639 14 H 4.370049 3.265264 1.108661 3.097688 5.128255 15 S 3.922131 1.782217 1.782217 4.436463 5.922383 16 O 4.452137 2.639388 2.639388 4.910917 6.308889 17 O 5.036829 2.651454 2.651454 5.448569 7.096719 18 H 4.502704 3.603927 1.108100 2.712837 4.883301 19 H 2.803987 1.108100 3.603927 5.417366 5.897175 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128255 3.097688 0.000000 14 H 5.921638 5.218445 3.528908 0.000000 15 S 5.922383 4.436463 2.434305 2.434305 0.000000 16 O 6.308890 4.910918 3.532247 3.532246 1.445360 17 O 7.096719 5.448569 2.741932 2.741933 1.445923 18 H 5.897175 5.417367 4.310871 1.748584 2.435347 19 H 4.883301 2.712838 1.748584 4.310871 2.435347 16 17 18 19 16 O 0.000000 17 O 2.490168 0.000000 18 H 2.777336 3.286467 0.000000 19 H 2.777336 3.286467 4.399678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112018 0.6898392 0.6135801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7587917190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991448248118E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099027 0.000005340 0.000470424 2 6 -0.000099028 -0.000005489 0.000470421 3 6 -0.000145933 0.000027073 -0.000106131 4 6 -0.000190743 -0.000010427 -0.000738876 5 6 -0.000190743 0.000010637 -0.000738868 6 6 -0.000145930 -0.000027051 -0.000106133 7 6 -0.000100755 0.000068274 0.000859276 8 6 -0.000100751 -0.000068540 0.000859259 9 1 -0.000011784 0.000002349 -0.000009628 10 1 -0.000008966 0.000003647 -0.000106012 11 1 -0.000008966 -0.000003616 -0.000106012 12 1 -0.000011783 -0.000002347 -0.000009628 13 1 -0.000016625 0.000049654 0.000111996 14 1 -0.000016622 -0.000049689 0.000111982 15 16 0.000349930 -0.000000008 0.000129511 16 8 0.001612969 0.000000090 -0.000216309 17 8 -0.000782062 0.000000135 -0.001083245 18 1 -0.000016592 0.000044815 0.000103993 19 1 -0.000016589 -0.000044847 0.000103979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612969 RMS 0.000371169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010640859 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38606 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723728 0.710678 -0.234824 2 6 0 -0.723682 -0.710655 -0.235038 3 6 0 -1.923121 -1.410493 -0.142210 4 6 0 -3.127107 -0.697704 -0.035354 5 6 0 -3.127152 0.697511 -0.035145 6 6 0 -1.923213 1.410411 -0.141786 7 6 0 0.629628 1.337401 -0.273010 8 6 0 0.629715 -1.337278 -0.273413 9 1 0 -1.929300 -2.498804 -0.140352 10 1 0 -4.066569 -1.242307 0.052656 11 1 0 -4.066650 1.242027 0.053029 12 1 0 -1.929462 2.498721 -0.139601 13 1 0 0.853598 1.774125 -1.267222 14 1 0 0.853713 -1.773687 -1.267757 15 16 0 1.728408 0.000033 0.150959 16 8 0 1.951346 -0.000175 1.579057 17 8 0 2.871143 0.000204 -0.735082 18 1 0 0.711000 -2.195201 0.423361 19 1 0 0.710858 2.195119 0.424022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391777 0.000000 4 C 2.792769 2.411740 1.403235 0.000000 5 C 2.411740 2.792769 2.429987 1.395215 0.000000 6 C 1.391777 2.438542 2.820903 2.429987 1.403235 7 C 1.491916 2.455081 3.752940 4.279158 3.818303 8 C 2.455081 1.491916 2.557254 3.818303 4.279158 9 H 3.429739 2.158694 1.088331 2.165578 3.415019 10 H 3.882188 3.397104 2.158849 1.089462 2.157106 11 H 3.397104 3.882188 3.415947 2.157106 1.089462 12 H 2.158694 3.429739 3.909220 3.415019 2.165578 13 H 2.164422 3.118869 4.372369 4.844940 4.303891 14 H 3.118869 2.164422 3.018207 4.303891 4.844940 15 S 2.582018 2.582018 3.925455 4.908928 4.908928 16 O 3.309305 3.309304 4.468025 5.374342 5.374342 17 O 3.698396 3.698396 5.032547 6.079120 6.079120 18 H 3.306930 2.166951 2.806106 4.145357 4.827984 19 H 2.166951 3.306930 4.500989 4.827983 4.145357 6 7 8 9 10 6 C 0.000000 7 C 2.557254 0.000000 8 C 3.752940 2.674680 0.000000 9 H 3.909220 4.613262 2.813433 0.000000 10 H 3.415947 5.367981 4.708548 2.486757 0.000000 11 H 2.158849 4.708548 5.367981 4.312711 2.484333 12 H 1.088331 2.813433 4.613262 4.997526 4.312711 13 H 3.018206 1.108759 3.273929 5.222286 5.920218 14 H 4.372368 3.273928 1.108759 3.089012 5.122014 15 S 3.925455 1.782027 1.782027 4.439355 5.927464 16 O 4.468026 2.639356 2.639356 4.925335 6.331516 17 O 5.032547 2.650660 2.650660 5.444538 7.091983 18 H 4.500989 3.601504 1.108211 2.716823 4.885755 19 H 2.806106 1.108211 3.601504 5.414967 5.897255 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122014 3.089011 0.000000 14 H 5.920217 5.222286 3.547812 0.000000 15 S 5.927464 4.439355 2.433912 2.433912 0.000000 16 O 6.331516 4.925336 3.529092 3.529092 1.445395 17 O 7.091983 5.444538 2.738696 2.738697 1.445999 18 H 5.897255 5.414967 4.316706 1.748690 2.434825 19 H 4.885755 2.716824 1.748690 4.316706 2.434825 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.773487 3.290594 0.000000 19 H 2.773487 3.290594 4.390320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124708 0.6888370 0.6126085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7013873901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993335861855E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094041 0.000005813 0.000447404 2 6 -0.000094041 -0.000005954 0.000447400 3 6 -0.000134557 0.000026458 -0.000102589 4 6 -0.000172096 -0.000010279 -0.000704809 5 6 -0.000172097 0.000010480 -0.000704807 6 6 -0.000134556 -0.000026436 -0.000102596 7 6 -0.000095280 0.000064336 0.000824931 8 6 -0.000095276 -0.000064592 0.000824914 9 1 -0.000010847 0.000002301 -0.000009284 10 1 -0.000006977 0.000003618 -0.000100977 11 1 -0.000006977 -0.000003588 -0.000100979 12 1 -0.000010847 -0.000002299 -0.000009285 13 1 -0.000015859 0.000046862 0.000109166 14 1 -0.000015856 -0.000046896 0.000109152 15 16 0.000325285 -0.000000008 0.000124068 16 8 0.001534205 0.000000086 -0.000225064 17 8 -0.000768296 0.000000129 -0.001024412 18 1 -0.000015945 0.000044622 0.000098890 19 1 -0.000015942 -0.000044653 0.000098877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534205 RMS 0.000354327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011258564 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63036 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724844 0.710605 -0.228457 2 6 0 -0.724798 -0.710583 -0.228671 3 6 0 -1.924947 -1.410390 -0.143692 4 6 0 -3.129669 -0.697720 -0.045393 5 6 0 -3.129714 0.697530 -0.045183 6 6 0 -1.925038 1.410308 -0.143268 7 6 0 0.628142 1.338214 -0.261200 8 6 0 0.628228 -1.338094 -0.261603 9 1 0 -1.931080 -2.498708 -0.141949 10 1 0 -4.069746 -1.242328 0.035719 11 1 0 -4.069827 1.242054 0.036092 12 1 0 -1.931242 2.498626 -0.141197 13 1 0 0.851513 1.783598 -1.251804 14 1 0 0.851628 -1.783165 -1.252341 15 16 0 1.729904 0.000033 0.151548 16 8 0 1.967840 -0.000174 1.577261 17 8 0 2.863360 0.000205 -0.746448 18 1 0 0.708425 -2.190387 0.442341 19 1 0 0.708283 2.190299 0.443001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421188 0.000000 3 C 2.438452 1.391872 0.000000 4 C 2.792861 2.411879 1.403181 0.000000 5 C 2.411879 2.792861 2.429917 1.395250 0.000000 6 C 1.391872 2.438452 2.820697 2.429917 1.403181 7 C 1.491823 2.455417 3.753250 4.279338 3.818196 8 C 2.455417 1.491823 2.556919 3.818196 4.279339 9 H 3.429604 2.158710 1.088337 2.165525 3.414971 10 H 3.882281 3.397254 2.158842 1.089460 2.157141 11 H 3.397254 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909021 3.414971 2.165525 13 H 2.164129 3.122899 4.374722 4.843776 4.299493 14 H 3.122898 2.164129 3.012878 4.299493 4.843776 15 S 2.583622 2.583622 3.928662 4.913358 4.913358 16 O 3.319091 3.319091 4.483767 5.394828 5.394828 17 O 3.694346 3.694346 5.028019 6.074123 6.074123 18 H 3.304540 2.166611 2.808287 4.146915 4.827946 19 H 2.166611 3.304540 4.499229 4.827945 4.146915 6 7 8 9 10 6 C 0.000000 7 C 2.556919 0.000000 8 C 3.753250 2.676308 0.000000 9 H 3.909021 4.613654 2.812721 0.000000 10 H 3.415888 5.368194 4.708348 2.486755 0.000000 11 H 2.158842 4.708348 5.368194 4.312683 2.484382 12 H 1.088337 2.812721 4.613654 4.997334 4.312683 13 H 3.012878 1.108854 3.282577 5.226160 5.918846 14 H 4.374721 3.282577 1.108854 3.080331 5.115812 15 S 3.928663 1.781844 1.781844 4.442145 5.932354 16 O 4.483768 2.639320 2.639320 4.939628 6.353876 17 O 5.028019 2.649893 2.649893 5.440280 7.086864 18 H 4.499230 3.598949 1.108319 2.720927 4.888259 19 H 2.808287 1.108319 3.598949 5.412503 5.897319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115812 3.080331 0.000000 14 H 5.918845 5.226159 3.566762 0.000000 15 S 5.932354 4.442145 2.433530 2.433530 0.000000 16 O 6.353877 4.939629 3.525852 3.525852 1.445431 17 O 7.086864 5.440280 2.735580 2.735581 1.446071 18 H 5.897320 5.412504 4.322401 1.748795 2.434321 19 H 4.888259 2.720927 1.748795 4.322401 2.434321 16 17 18 19 16 O 0.000000 17 O 2.490298 0.000000 18 H 2.769693 3.294793 0.000000 19 H 2.769693 3.294793 4.380686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136768 0.6878728 0.6116737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6460985887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995137856373E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089154 0.000006224 0.000425014 2 6 -0.000089154 -0.000006358 0.000425015 3 6 -0.000123768 0.000025864 -0.000098974 4 6 -0.000154494 -0.000010182 -0.000671482 5 6 -0.000154494 0.000010374 -0.000671472 6 6 -0.000123766 -0.000025843 -0.000098978 7 6 -0.000089939 0.000060501 0.000790858 8 6 -0.000089935 -0.000060746 0.000790842 9 1 -0.000009955 0.000002253 -0.000008938 10 1 -0.000005115 0.000003591 -0.000096061 11 1 -0.000005114 -0.000003562 -0.000096060 12 1 -0.000009955 -0.000002251 -0.000008937 13 1 -0.000015128 0.000044072 0.000106303 14 1 -0.000015125 -0.000044106 0.000106291 15 16 0.000301950 -0.000000008 0.000118651 16 8 0.001457089 0.000000087 -0.000232620 17 8 -0.000753350 0.000000118 -0.000967058 18 1 -0.000015298 0.000044375 0.000093810 19 1 -0.000015295 -0.000044403 0.000093795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457089 RMS 0.000337847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011923615 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87466 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725945 0.710534 -0.222116 2 6 0 -0.725898 -0.710514 -0.222330 3 6 0 -1.926701 -1.410289 -0.145191 4 6 0 -3.132096 -0.697736 -0.055418 5 6 0 -3.132141 0.697549 -0.055208 6 6 0 -1.926793 1.410208 -0.144767 7 6 0 0.626663 1.339006 -0.249334 8 6 0 0.626750 -1.338890 -0.249737 9 1 0 -1.932789 -2.498615 -0.143560 10 1 0 -4.072736 -1.242349 0.018823 11 1 0 -4.072817 1.242079 0.019196 12 1 0 -1.932951 2.498533 -0.142808 13 1 0 0.849468 1.793088 -1.236212 14 1 0 0.849584 -1.792661 -1.236752 15 16 0 1.731340 0.000033 0.152136 16 8 0 1.984271 -0.000173 1.575304 17 8 0 2.855377 0.000207 -0.757731 18 1 0 0.705843 -2.185434 0.461399 19 1 0 0.705701 2.185341 0.462058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421047 0.000000 3 C 2.438365 1.391964 0.000000 4 C 2.792951 2.412013 1.403128 0.000000 5 C 2.412013 2.792951 2.429849 1.395285 0.000000 6 C 1.391964 2.438365 2.820498 2.429849 1.403128 7 C 1.491732 2.455745 3.753550 4.279508 3.818083 8 C 2.455745 1.491732 2.556588 3.818083 4.279508 9 H 3.429472 2.158726 1.088344 2.165473 3.414925 10 H 3.882372 3.397400 2.158835 1.089459 2.157175 11 H 3.397400 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429472 3.908828 3.414925 2.165473 13 H 2.163849 3.126941 4.377108 4.842657 4.295135 14 H 3.126941 2.163849 3.007570 4.295135 4.842657 15 S 2.585174 2.585174 3.931753 4.917618 4.917618 16 O 3.328827 3.328827 4.499359 5.415077 5.415077 17 O 3.690164 3.690164 5.023244 6.068788 6.068788 18 H 3.302096 2.166277 2.810532 4.148508 4.827898 19 H 2.166277 3.302096 4.497427 4.827897 4.148508 6 7 8 9 10 6 C 0.000000 7 C 2.556588 0.000000 8 C 3.753550 2.677897 0.000000 9 H 3.908828 4.614035 2.812023 0.000000 10 H 3.415830 5.368394 4.708143 2.486754 0.000000 11 H 2.158835 4.708143 5.368394 4.312656 2.484429 12 H 1.088344 2.812023 4.614035 4.997148 4.312656 13 H 3.007570 1.108946 3.291204 5.230063 5.917524 14 H 4.377108 3.291204 1.108946 3.071652 5.109652 15 S 3.931753 1.781668 1.781668 4.444831 5.937052 16 O 4.499360 2.639281 2.639281 4.953793 6.375968 17 O 5.023244 2.649154 2.649154 5.435793 7.081365 18 H 4.497427 3.596261 1.108425 2.725149 4.890818 19 H 2.810532 1.108425 3.596261 5.409976 5.897370 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109652 3.071651 0.000000 14 H 5.917523 5.230063 3.585749 0.000000 15 S 5.937052 4.444831 2.433158 2.433158 0.000000 16 O 6.375968 4.953794 3.522526 3.522526 1.445469 17 O 7.081365 5.435793 2.732588 2.732588 1.446139 18 H 5.897370 5.409977 4.327950 1.748900 2.433836 19 H 4.890818 2.725149 1.748900 4.327950 2.433836 16 17 18 19 16 O 0.000000 17 O 2.490358 0.000000 18 H 2.765959 3.299061 0.000000 19 H 2.765959 3.299061 4.370775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148213 0.6869465 0.6107756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5929253332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996855930363E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084389 0.000006624 0.000403242 2 6 -0.000084389 -0.000006752 0.000403236 3 6 -0.000113491 0.000025290 -0.000095301 4 6 -0.000137926 -0.000010083 -0.000638858 5 6 -0.000137926 0.000010266 -0.000638854 6 6 -0.000113490 -0.000025269 -0.000095303 7 6 -0.000084719 0.000056766 0.000757065 8 6 -0.000084716 -0.000057000 0.000757051 9 1 -0.000009110 0.000002207 -0.000008588 10 1 -0.000003372 0.000003563 -0.000091261 11 1 -0.000003372 -0.000003536 -0.000091262 12 1 -0.000009110 -0.000002205 -0.000008588 13 1 -0.000014458 0.000041289 0.000103414 14 1 -0.000014455 -0.000041321 0.000103402 15 16 0.000279858 -0.000000007 0.000113261 16 8 0.001381619 0.000000085 -0.000238973 17 8 -0.000737249 0.000000111 -0.000911182 18 1 -0.000014653 0.000044072 0.000088756 19 1 -0.000014650 -0.000044099 0.000088742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381619 RMS 0.000321717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012641790 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11897 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727029 0.710464 -0.215800 2 6 0 -0.726983 -0.710446 -0.216014 3 6 0 -1.928385 -1.410193 -0.146704 4 6 0 -3.134387 -0.697751 -0.065429 5 6 0 -3.134433 0.697568 -0.065220 6 6 0 -1.928477 1.410112 -0.146280 7 6 0 0.625192 1.339778 -0.237413 8 6 0 0.625279 -1.339666 -0.237817 9 1 0 -1.934427 -2.498525 -0.145184 10 1 0 -4.075539 -1.242369 0.001968 11 1 0 -4.075619 1.242104 0.002341 12 1 0 -1.934589 2.498443 -0.144432 13 1 0 0.847462 1.802593 -1.220447 14 1 0 0.847579 -1.802170 -1.220990 15 16 0 1.732718 0.000033 0.152724 16 8 0 2.000637 -0.000172 1.573187 17 8 0 2.847194 0.000208 -0.768928 18 1 0 0.703255 -2.180341 0.480529 19 1 0 0.703114 2.180242 0.481186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420910 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793037 2.412143 1.403075 0.000000 5 C 2.412143 2.793037 2.429783 1.395319 0.000000 6 C 1.392055 2.438281 2.820304 2.429783 1.403075 7 C 1.491644 2.456064 3.753841 4.279666 3.817965 8 C 2.456064 1.491644 2.556262 3.817966 4.279666 9 H 3.429345 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397541 2.158828 1.089457 2.157209 11 H 3.397541 3.882460 3.415773 2.157209 1.089457 12 H 2.158741 3.429345 3.908641 3.414882 2.165422 13 H 2.163581 3.130994 4.379525 4.841581 4.290818 14 H 3.130994 2.163581 3.002284 4.290818 4.841581 15 S 2.586672 2.586672 3.934726 4.921708 4.921708 16 O 3.338508 3.338508 4.514797 5.435085 5.435086 17 O 3.685849 3.685849 5.018222 6.063116 6.063116 18 H 3.299597 2.165951 2.812842 4.150138 4.827841 19 H 2.165951 3.299597 4.495581 4.827841 4.150138 6 7 8 9 10 6 C 0.000000 7 C 2.556262 0.000000 8 C 3.753841 2.679444 0.000000 9 H 3.908641 4.614404 2.811339 0.000000 10 H 3.415773 5.368580 4.707934 2.486753 0.000000 11 H 2.158828 4.707934 5.368580 4.312630 2.484473 12 H 1.088350 2.811339 4.614404 4.996968 4.312630 13 H 3.002284 1.109034 3.299805 5.233995 5.916251 14 H 4.379525 3.299805 1.109034 3.062976 5.103537 15 S 3.934726 1.781498 1.781498 4.447414 5.941560 16 O 4.514798 2.639240 2.639240 4.967825 6.397788 17 O 5.018222 2.648443 2.648443 5.431080 7.075487 18 H 4.495582 3.593435 1.108529 2.729491 4.893433 19 H 2.812842 1.108529 3.593435 5.407386 5.897409 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103537 3.062976 0.000000 14 H 5.916251 5.233995 3.604762 0.000000 15 S 5.941560 4.447414 2.432796 2.432796 0.000000 16 O 6.397788 4.967826 3.519114 3.519114 1.445509 17 O 7.075487 5.431079 2.729723 2.729723 1.446202 18 H 5.897409 5.407386 4.333345 1.749003 2.433369 19 H 4.893433 2.729492 1.749003 4.333345 2.433369 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.762289 3.303394 0.000000 19 H 2.762289 3.303394 4.360584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159061 0.6860580 0.6099140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5418678755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998491743298E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079798 0.000007097 0.000382083 2 6 -0.000079798 -0.000007218 0.000382083 3 6 -0.000103658 0.000024736 -0.000091582 4 6 -0.000122407 -0.000009913 -0.000606924 5 6 -0.000122407 0.000010088 -0.000606919 6 6 -0.000103657 -0.000024716 -0.000091590 7 6 -0.000079615 0.000053100 0.000723558 8 6 -0.000079611 -0.000053323 0.000723544 9 1 -0.000008309 0.000002163 -0.000008235 10 1 -0.000001745 0.000003537 -0.000086578 11 1 -0.000001744 -0.000003511 -0.000086578 12 1 -0.000008309 -0.000002162 -0.000008236 13 1 -0.000013800 0.000038525 0.000100497 14 1 -0.000013798 -0.000038556 0.000100486 15 16 0.000258927 -0.000000008 0.000107924 16 8 0.001307789 0.000000080 -0.000244215 17 8 -0.000720042 0.000000106 -0.000856756 18 1 -0.000014010 0.000043712 0.000083727 19 1 -0.000014008 -0.000043738 0.000083714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307789 RMS 0.000305929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013423714 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36327 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728096 0.710396 -0.209508 2 6 0 -0.728050 -0.710380 -0.209722 3 6 0 -1.929997 -1.410099 -0.148232 4 6 0 -3.136544 -0.697767 -0.075427 5 6 0 -3.136590 0.697586 -0.075217 6 6 0 -1.930088 1.410018 -0.147808 7 6 0 0.623729 1.340527 -0.225440 8 6 0 0.623816 -1.340419 -0.225844 9 1 0 -1.935992 -2.498438 -0.146821 10 1 0 -4.078155 -1.242388 -0.014846 11 1 0 -4.078236 1.242128 -0.014473 12 1 0 -1.936154 2.498356 -0.146069 13 1 0 0.845494 1.812105 -1.204512 14 1 0 0.845611 -1.811687 -1.205058 15 16 0 1.734036 0.000033 0.153311 16 8 0 2.016934 -0.000171 1.570909 17 8 0 2.838815 0.000210 -0.780037 18 1 0 0.700664 -2.175108 0.499724 19 1 0 0.700522 2.175003 0.500379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420777 0.000000 3 C 2.438200 1.392143 0.000000 4 C 2.793121 2.412269 1.403024 0.000000 5 C 2.412269 2.793121 2.429719 1.395352 0.000000 6 C 1.392143 2.438200 2.820117 2.429719 1.403024 7 C 1.491560 2.456375 3.754121 4.279813 3.817845 8 C 2.456375 1.491560 2.555942 3.817845 4.279813 9 H 3.429221 2.158757 1.088356 2.165373 3.414839 10 H 3.882545 3.397678 2.158820 1.089455 2.157241 11 H 3.397678 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429221 3.908461 3.414839 2.165373 13 H 2.163326 3.135057 4.381971 4.840549 4.286543 14 H 3.135056 2.163326 2.997024 4.286543 4.840549 15 S 2.588117 2.588117 3.937580 4.925627 4.925627 16 O 3.348131 3.348131 4.530078 5.454851 5.454851 17 O 3.681402 3.681402 5.012954 6.057108 6.057108 18 H 3.297044 2.165632 2.815219 4.151807 4.827778 19 H 2.165632 3.297044 4.493694 4.827778 4.151807 6 7 8 9 10 6 C 0.000000 7 C 2.555942 0.000000 8 C 3.754121 2.680946 0.000000 9 H 3.908461 4.614760 2.810671 0.000000 10 H 3.415718 5.368754 4.707724 2.486753 0.000000 11 H 2.158820 4.707724 5.368754 4.312604 2.484516 12 H 1.088356 2.810671 4.614760 4.996794 4.312604 13 H 2.997024 1.109120 3.308374 5.237953 5.915028 14 H 4.381971 3.308374 1.109120 3.054310 5.097468 15 S 3.937580 1.781336 1.781336 4.449893 5.945877 16 O 4.530078 2.639197 2.639197 4.981722 6.419333 17 O 5.012954 2.647760 2.647760 5.426139 7.069232 18 H 4.493694 3.590470 1.108630 2.733956 4.896106 19 H 2.815219 1.108630 3.590470 5.404732 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097468 3.054310 0.000000 14 H 5.915027 5.237953 3.623792 0.000000 15 S 5.945877 4.449893 2.432446 2.432446 0.000000 16 O 6.419333 4.981723 3.515619 3.515619 1.445550 17 O 7.069231 5.426139 2.726989 2.726989 1.446262 18 H 5.897438 5.404732 4.338579 1.749104 2.432920 19 H 4.896106 2.733956 1.749104 4.338578 2.432920 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.758687 3.307792 0.000000 19 H 2.758687 3.307792 4.350111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169327 0.6852071 0.6090889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4929251471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100004691199 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075299 0.000007452 0.000361498 2 6 -0.000075298 -0.000007566 0.000361492 3 6 -0.000094434 0.000024204 -0.000087800 4 6 -0.000107807 -0.000009838 -0.000575677 5 6 -0.000107808 0.000010004 -0.000575675 6 6 -0.000094432 -0.000024184 -0.000087802 7 6 -0.000074646 0.000049574 0.000690336 8 6 -0.000074643 -0.000049787 0.000690323 9 1 -0.000007550 0.000002121 -0.000007881 10 1 -0.000000231 0.000003511 -0.000082011 11 1 -0.000000231 -0.000003486 -0.000082012 12 1 -0.000007550 -0.000002120 -0.000007879 13 1 -0.000013171 0.000035768 0.000097548 14 1 -0.000013168 -0.000035799 0.000097538 15 16 0.000239215 -0.000000008 0.000102671 16 8 0.001235572 0.000000082 -0.000248345 17 8 -0.000701782 0.000000095 -0.000803778 18 1 -0.000013370 0.000043297 0.000078734 19 1 -0.000013367 -0.000043321 0.000078720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235572 RMS 0.000290477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014267222 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60757 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729146 0.710331 -0.203240 2 6 0 -0.729100 -0.710317 -0.203453 3 6 0 -1.931536 -1.410009 -0.149773 4 6 0 -3.138567 -0.697782 -0.085410 5 6 0 -3.138612 0.697604 -0.085200 6 6 0 -1.931628 1.409929 -0.149349 7 6 0 0.622275 1.341254 -0.213416 8 6 0 0.622362 -1.341149 -0.213820 9 1 0 -1.937486 -2.498354 -0.148469 10 1 0 -4.080587 -1.242406 -0.031621 11 1 0 -4.080667 1.242151 -0.031247 12 1 0 -1.937648 2.498273 -0.147717 13 1 0 0.843563 1.821620 -1.188407 14 1 0 0.843681 -1.821207 -1.188956 15 16 0 1.735296 0.000033 0.153896 16 8 0 2.033160 -0.000170 1.568468 17 8 0 2.830238 0.000211 -0.791056 18 1 0 0.698069 -2.169734 0.518979 19 1 0 0.697928 2.169623 0.519632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420648 0.000000 3 C 2.438122 1.392230 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395386 0.000000 6 C 1.392230 2.438122 2.819937 2.429657 1.402973 7 C 1.491478 2.456676 3.754390 4.279951 3.817721 8 C 2.456676 1.491478 2.555629 3.817721 4.279951 9 H 3.429102 2.158772 1.088362 2.165325 3.414799 10 H 3.882627 3.397809 2.158812 1.089454 2.157273 11 H 3.397809 3.882627 3.415664 2.157273 1.089454 12 H 2.158772 3.429102 3.908287 3.414799 2.165325 13 H 2.163084 3.139125 4.384445 4.839561 4.282312 14 H 3.139125 2.163084 2.991791 4.282312 4.839561 15 S 2.589506 2.589506 3.940316 4.929376 4.929376 16 O 3.357692 3.357692 4.545197 5.474371 5.474371 17 O 3.676821 3.676821 5.007440 6.050766 6.050766 18 H 3.294437 2.165322 2.817665 4.153517 4.827710 19 H 2.165322 3.294437 4.491765 4.827709 4.153517 6 7 8 9 10 6 C 0.000000 7 C 2.555629 0.000000 8 C 3.754390 2.682403 0.000000 9 H 3.908287 4.615103 2.810020 0.000000 10 H 3.415664 5.368915 4.707512 2.486753 0.000000 11 H 2.158812 4.707512 5.368915 4.312580 2.484557 12 H 1.088362 2.810020 4.615103 4.996627 4.312580 13 H 2.991791 1.109202 3.316905 5.241934 5.913853 14 H 4.384445 3.316905 1.109202 3.045657 5.091448 15 S 3.940316 1.781181 1.781181 4.452267 5.950005 16 O 4.545197 2.639153 2.639153 4.995480 6.440601 17 O 5.007440 2.647105 2.647105 5.420971 7.062601 18 H 4.491765 3.587364 1.108728 2.738544 4.898841 19 H 2.817665 1.108728 3.587364 5.402015 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091448 3.045657 0.000000 14 H 5.913853 5.241934 3.642827 0.000000 15 S 5.950005 4.452267 2.432107 2.432107 0.000000 16 O 6.440601 4.995481 3.512040 3.512040 1.445593 17 O 7.062601 5.420971 2.724389 2.724389 1.446317 18 H 5.897459 5.402016 4.343644 1.749204 2.432492 19 H 4.898841 2.738544 1.749204 4.343644 2.432492 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755160 3.312250 0.000000 19 H 2.755160 3.312250 4.339357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179026 0.6843937 0.6083001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4460973970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100152300840 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070961 0.000007868 0.000341487 2 6 -0.000070960 -0.000007976 0.000341485 3 6 -0.000085639 0.000023693 -0.000083992 4 6 -0.000094190 -0.000009700 -0.000545098 5 6 -0.000094189 0.000009858 -0.000545092 6 6 -0.000085637 -0.000023674 -0.000083998 7 6 -0.000069792 0.000046136 0.000657407 8 6 -0.000069789 -0.000046340 0.000657396 9 1 -0.000006834 0.000002081 -0.000007524 10 1 0.000001179 0.000003486 -0.000077544 11 1 0.000001180 -0.000003463 -0.000077544 12 1 -0.000006834 -0.000002079 -0.000007525 13 1 -0.000012575 0.000033035 0.000094573 14 1 -0.000012574 -0.000033063 0.000094564 15 16 0.000220577 -0.000000007 0.000097472 16 8 0.001164970 0.000000077 -0.000251366 17 8 -0.000682472 0.000000090 -0.000752236 18 1 -0.000012732 0.000042823 0.000073774 19 1 -0.000012730 -0.000042846 0.000073761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164970 RMS 0.000275348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015185135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85188 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730178 0.710268 -0.196994 2 6 0 -0.730132 -0.710256 -0.197208 3 6 0 -1.933003 -1.409922 -0.151327 4 6 0 -3.140455 -0.697797 -0.095378 5 6 0 -3.140501 0.697622 -0.095168 6 6 0 -1.933094 1.409842 -0.150903 7 6 0 0.620829 1.341956 -0.201343 8 6 0 0.620916 -1.341855 -0.201747 9 1 0 -1.938906 -2.498273 -0.150128 10 1 0 -4.082834 -1.242423 -0.048357 11 1 0 -4.082915 1.242173 -0.047983 12 1 0 -1.939068 2.498192 -0.149377 13 1 0 0.841668 1.831133 -1.172136 14 1 0 0.841787 -1.830725 -1.172687 15 16 0 1.736496 0.000033 0.154479 16 8 0 2.049312 -0.000169 1.565866 17 8 0 2.821466 0.000212 -0.801982 18 1 0 0.695472 -2.164219 0.538286 19 1 0 0.695332 2.164101 0.538938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420523 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793279 2.412506 1.402924 0.000000 5 C 2.412506 2.793279 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819764 2.429598 1.402924 7 C 1.491399 2.456967 3.754649 4.280080 3.817596 8 C 2.456967 1.491399 2.555323 3.817596 4.280080 9 H 3.428987 2.158786 1.088368 2.165279 3.414761 10 H 3.882705 3.397936 2.158804 1.089453 2.157303 11 H 3.397936 3.882705 3.415612 2.157303 1.089453 12 H 2.158786 3.428987 3.908120 3.414761 2.165279 13 H 2.162855 3.143198 4.386945 4.838615 4.278128 14 H 3.143198 2.162855 2.986589 4.278128 4.838615 15 S 2.590839 2.590839 3.942932 4.932956 4.932956 16 O 3.367189 3.367189 4.560152 5.493642 5.493642 17 O 3.672107 3.672107 5.001680 6.044089 6.044089 18 H 3.291776 2.165019 2.820179 4.155270 4.827637 19 H 2.165019 3.291776 4.489794 4.827637 4.155270 6 7 8 9 10 6 C 0.000000 7 C 2.555323 0.000000 8 C 3.754649 2.683811 0.000000 9 H 3.908120 4.615434 2.809388 0.000000 10 H 3.415612 5.369066 4.707301 2.486754 0.000000 11 H 2.158804 4.707301 5.369066 4.312556 2.484596 12 H 1.088368 2.809388 4.615434 4.996466 4.312556 13 H 2.986588 1.109280 3.325393 5.245936 5.912728 14 H 4.386945 3.325392 1.109280 3.037022 5.085481 15 S 3.942932 1.781033 1.781033 4.454537 5.953944 16 O 4.560152 2.639108 2.639108 5.009096 6.461588 17 O 5.001680 2.646478 2.646478 5.415578 7.055598 18 H 4.489794 3.584115 1.108824 2.743257 4.901639 19 H 2.820179 1.108824 3.584115 5.399237 5.897474 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085481 3.037022 0.000000 14 H 5.912728 5.245936 3.661857 0.000000 15 S 5.953944 4.454537 2.431779 2.431779 0.000000 16 O 6.461588 5.009096 3.508379 3.508379 1.445637 17 O 7.055598 5.415578 2.721926 2.721926 1.446367 18 H 5.897474 5.399237 4.348534 1.749302 2.432082 19 H 4.901639 2.743257 1.749302 4.348534 2.432082 16 17 18 19 16 O 0.000000 17 O 2.490568 0.000000 18 H 2.751710 3.316765 0.000000 19 H 2.751710 3.316765 4.328320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188175 0.6836178 0.6075476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4013840944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100292155683 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066754 0.000008252 0.000322019 2 6 -0.000066754 -0.000008353 0.000322015 3 6 -0.000077348 0.000023204 -0.000080152 4 6 -0.000081475 -0.000009581 -0.000515166 5 6 -0.000081476 0.000009731 -0.000515163 6 6 -0.000077346 -0.000023184 -0.000080156 7 6 -0.000065064 0.000042826 0.000624773 8 6 -0.000065061 -0.000043019 0.000624761 9 1 -0.000006159 0.000002042 -0.000007165 10 1 0.000002486 0.000003463 -0.000073179 11 1 0.000002486 -0.000003441 -0.000073180 12 1 -0.000006159 -0.000002040 -0.000007165 13 1 -0.000012009 0.000030319 0.000091568 14 1 -0.000012007 -0.000030348 0.000091560 15 16 0.000203040 -0.000000008 0.000092348 16 8 0.001095956 0.000000075 -0.000253303 17 8 -0.000662164 0.000000084 -0.000702109 18 1 -0.000012098 0.000042291 0.000068854 19 1 -0.000012095 -0.000042312 0.000068841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095956 RMS 0.000260534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016185251 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09618 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731192 0.710207 -0.190770 2 6 0 -0.731146 -0.710197 -0.190983 3 6 0 -1.934396 -1.409839 -0.152893 4 6 0 -3.142210 -0.697811 -0.105333 5 6 0 -3.142255 0.697639 -0.105123 6 6 0 -1.934487 1.409759 -0.152468 7 6 0 0.619393 1.342633 -0.189223 8 6 0 0.619480 -1.342536 -0.189628 9 1 0 -1.940254 -2.498196 -0.151797 10 1 0 -4.084898 -1.242439 -0.065053 11 1 0 -4.084979 1.242194 -0.064680 12 1 0 -1.940416 2.498115 -0.151046 13 1 0 0.839809 1.840638 -1.155700 14 1 0 0.839929 -1.840235 -1.156254 15 16 0 1.737638 0.000033 0.155061 16 8 0 2.065386 -0.000168 1.563101 17 8 0 2.812501 0.000214 -0.812814 18 1 0 0.692876 -2.158561 0.557641 19 1 0 0.692736 2.158438 0.558291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420403 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412617 1.402876 0.000000 5 C 2.412617 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437976 2.819598 2.429541 1.402876 7 C 1.491323 2.457248 3.754898 4.280199 3.817471 8 C 2.457248 1.491323 2.555027 3.817471 4.280199 9 H 3.428877 2.158800 1.088373 2.165235 3.414724 10 H 3.882780 3.398058 2.158796 1.089451 2.157333 11 H 3.398058 3.882780 3.415562 2.157333 1.089451 12 H 2.158800 3.428877 3.907959 3.414724 2.165235 13 H 2.162639 3.147274 4.389468 4.837713 4.273990 14 H 3.147274 2.162639 2.981418 4.273990 4.837713 15 S 2.592116 2.592116 3.945428 4.936365 4.936365 16 O 3.376617 3.376617 4.574938 5.512661 5.512661 17 O 3.667258 3.667258 4.995675 6.037081 6.037081 18 H 3.289060 2.164725 2.822765 4.157067 4.827563 19 H 2.164725 3.289060 4.487784 4.827563 4.157067 6 7 8 9 10 6 C 0.000000 7 C 2.555027 0.000000 8 C 3.754898 2.685168 0.000000 9 H 3.907959 4.615751 2.808775 0.000000 10 H 3.415562 5.369206 4.707092 2.486755 0.000000 11 H 2.158796 4.707092 5.369206 4.312534 2.484633 12 H 1.088373 2.808775 4.615751 4.996311 4.312534 13 H 2.981418 1.109355 3.333831 5.249956 5.911651 14 H 4.389468 3.333831 1.109355 3.028409 5.079567 15 S 3.945428 1.780892 1.780892 4.456702 5.957694 16 O 4.574938 2.639063 2.639063 5.022566 6.482293 17 O 4.995675 2.645879 2.645879 5.409960 7.048223 18 H 4.487784 3.580721 1.108916 2.748095 4.904503 19 H 2.822765 1.108916 3.580721 5.396397 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079567 3.028408 0.000000 14 H 5.911651 5.249956 3.680872 0.000000 15 S 5.957694 4.456702 2.431463 2.431463 0.000000 16 O 6.482293 5.022566 3.504637 3.504637 1.445682 17 O 7.048223 5.409960 2.719603 2.719603 1.446414 18 H 5.897484 5.396397 4.353242 1.749397 2.431692 19 H 4.904503 2.748095 1.749397 4.353242 2.431692 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.748344 3.321335 0.000000 19 H 2.748344 3.321335 4.317000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196787 0.6828791 0.6068311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3587839594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424403110 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062692 0.000008625 0.000303068 2 6 -0.000062691 -0.000008721 0.000303066 3 6 -0.000069530 0.000022736 -0.000076282 4 6 -0.000069646 -0.000009461 -0.000485864 5 6 -0.000069647 0.000009603 -0.000485859 6 6 -0.000069529 -0.000022717 -0.000076288 7 6 -0.000060454 0.000039639 0.000592431 8 6 -0.000060451 -0.000039822 0.000592420 9 1 -0.000005525 0.000002005 -0.000006805 10 1 0.000003692 0.000003440 -0.000068915 11 1 0.000003693 -0.000003419 -0.000068916 12 1 -0.000005524 -0.000002003 -0.000006806 13 1 -0.000011470 0.000027628 0.000088535 14 1 -0.000011469 -0.000027655 0.000088527 15 16 0.000186565 -0.000000007 0.000087298 16 8 0.001028508 0.000000072 -0.000254184 17 8 -0.000640898 0.000000077 -0.000653366 18 1 -0.000011467 0.000041701 0.000063975 19 1 -0.000011464 -0.000041721 0.000063963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028508 RMS 0.000246023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017280758 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34048 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732186 0.710148 -0.184566 2 6 0 -0.732140 -0.710140 -0.184780 3 6 0 -1.935715 -1.409759 -0.154469 4 6 0 -3.143831 -0.697825 -0.115272 5 6 0 -3.143876 0.697656 -0.115062 6 6 0 -1.935807 1.409680 -0.154045 7 6 0 0.617966 1.343283 -0.177059 8 6 0 0.618053 -1.343190 -0.177463 9 1 0 -1.941528 -2.498121 -0.153476 10 1 0 -4.086780 -1.242455 -0.081712 11 1 0 -4.086861 1.242214 -0.081339 12 1 0 -1.941690 2.498042 -0.152724 13 1 0 0.837984 1.850130 -1.139101 14 1 0 0.838104 -1.849732 -1.139658 15 16 0 1.738720 0.000033 0.155641 16 8 0 2.081380 -0.000167 1.560173 17 8 0 2.803342 0.000215 -0.823550 18 1 0 0.690280 -2.152762 0.577036 19 1 0 0.690140 2.152633 0.577684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395481 0.000000 6 C 1.392472 2.437908 2.819439 2.429486 1.402829 7 C 1.491250 2.457518 3.755135 4.280310 3.817346 8 C 2.457518 1.491250 2.554740 3.817346 4.280310 9 H 3.428771 2.158814 1.088378 2.165192 3.414690 10 H 3.882851 3.398175 2.158787 1.089450 2.157361 11 H 3.398175 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907806 3.414690 2.165192 13 H 2.162436 3.151349 4.392014 4.836853 4.269902 14 H 3.151349 2.162436 2.976281 4.269902 4.836853 15 S 2.593334 2.593334 3.947804 4.939605 4.939605 16 O 3.385974 3.385974 4.589554 5.531426 5.531426 17 O 3.662276 3.662276 4.989425 6.029742 6.029741 18 H 3.286290 2.164440 2.825421 4.158911 4.827487 19 H 2.164440 3.286290 4.485734 4.827487 4.158911 6 7 8 9 10 6 C 0.000000 7 C 2.554740 0.000000 8 C 3.755135 2.686473 0.000000 9 H 3.907806 4.616054 2.808184 0.000000 10 H 3.415514 5.369336 4.706886 2.486756 0.000000 11 H 2.158787 4.706886 5.369336 4.312512 2.484669 12 H 1.088378 2.808184 4.616054 4.996163 4.312512 13 H 2.976281 1.109426 3.342216 5.253992 5.910622 14 H 4.392014 3.342216 1.109426 3.019821 5.073709 15 S 3.947804 1.780758 1.780758 4.458762 5.961255 16 O 4.589554 2.639018 2.639018 5.035887 6.502712 17 O 4.989425 2.645308 2.645308 5.404117 7.040478 18 H 4.485734 3.577181 1.109006 2.753059 4.907434 19 H 2.825421 1.109006 3.577181 5.393495 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073709 3.019821 0.000000 14 H 5.910622 5.253992 3.699862 0.000000 15 S 5.961255 4.458762 2.431160 2.431160 0.000000 16 O 6.502712 5.035887 3.500816 3.500816 1.445728 17 O 7.040478 5.404117 2.717423 2.717423 1.446456 18 H 5.897491 5.393496 4.357762 1.749490 2.431322 19 H 4.907434 2.753059 1.749490 4.357762 2.431322 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.745065 3.325956 0.000000 19 H 2.745065 3.325956 4.305396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204876 0.6821777 0.6061507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3182961094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100549185219 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058783 0.000009009 0.000284618 2 6 -0.000058782 -0.000009098 0.000284611 3 6 -0.000062157 0.000022291 -0.000072392 4 6 -0.000058685 -0.000009322 -0.000457162 5 6 -0.000058686 0.000009455 -0.000457160 6 6 -0.000062156 -0.000022273 -0.000072396 7 6 -0.000055959 0.000036574 0.000560381 8 6 -0.000055956 -0.000036746 0.000560370 9 1 -0.000004930 0.000001969 -0.000006446 10 1 0.000004804 0.000003418 -0.000064748 11 1 0.000004804 -0.000003398 -0.000064749 12 1 -0.000004930 -0.000001967 -0.000006446 13 1 -0.000010959 0.000024963 0.000085473 14 1 -0.000010957 -0.000024991 0.000085466 15 16 0.000171119 -0.000000007 0.000082324 16 8 0.000962598 0.000000070 -0.000254034 17 8 -0.000618707 0.000000072 -0.000605976 18 1 -0.000010841 0.000041053 0.000059140 19 1 -0.000010838 -0.000041070 0.000059126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962598 RMS 0.000231805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018493035 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58479 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733161 0.710092 -0.178382 2 6 0 -0.733115 -0.710086 -0.178596 3 6 0 -1.936961 -1.409683 -0.156056 4 6 0 -3.145318 -0.697838 -0.125198 5 6 0 -3.145363 0.697672 -0.124988 6 6 0 -1.937052 1.409604 -0.155632 7 6 0 0.616549 1.343906 -0.164851 8 6 0 0.616636 -1.343817 -0.165256 9 1 0 -1.942729 -2.498051 -0.155163 10 1 0 -4.088480 -1.242469 -0.098334 11 1 0 -4.088561 1.242233 -0.097961 12 1 0 -1.942891 2.497971 -0.154411 13 1 0 0.836193 1.859604 -1.122342 14 1 0 0.836314 -1.859211 -1.122902 15 16 0 1.739744 0.000033 0.156218 16 8 0 2.097291 -0.000166 1.557083 17 8 0 2.793993 0.000216 -0.834188 18 1 0 0.687687 -2.146822 0.596465 19 1 0 0.687548 2.146687 0.597111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420178 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819287 2.429434 1.402784 7 C 1.491181 2.457777 3.755362 4.280413 3.817223 8 C 2.457777 1.491181 2.554463 3.817223 4.280413 9 H 3.428669 2.158827 1.088383 2.165152 3.414657 10 H 3.882920 3.398286 2.158779 1.089449 2.157389 11 H 3.398286 3.882920 3.415467 2.157389 1.089449 12 H 2.158827 3.428669 3.907659 3.414657 2.165152 13 H 2.162247 3.155422 4.394579 4.836035 4.265864 14 H 3.155422 2.162247 2.971181 4.265864 4.836035 15 S 2.594494 2.594494 3.950059 4.942676 4.942676 16 O 3.395256 3.395256 4.603995 5.549934 5.549934 17 O 3.657160 3.657160 4.982931 6.022073 6.022073 18 H 3.283467 2.164165 2.828151 4.160802 4.827413 19 H 2.164165 3.283467 4.483645 4.827413 4.160802 6 7 8 9 10 6 C 0.000000 7 C 2.554463 0.000000 8 C 3.755362 2.687723 0.000000 9 H 3.907659 4.616344 2.807616 0.000000 10 H 3.415467 5.369456 4.706683 2.486757 0.000000 11 H 2.158779 4.706683 5.369456 4.312492 2.484702 12 H 1.088383 2.807616 4.616344 4.996022 4.312492 13 H 2.971181 1.109494 3.350540 5.258041 5.909641 14 H 4.394579 3.350540 1.109494 3.011265 5.067909 15 S 3.950059 1.780631 1.780631 4.460716 5.964629 16 O 4.603995 2.638974 2.638974 5.049057 6.522843 17 O 4.982931 2.644764 2.644764 5.398051 7.032367 18 H 4.483645 3.573492 1.109092 2.758151 4.910435 19 H 2.828151 1.109092 3.573492 5.390534 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067909 3.011265 0.000000 14 H 5.909641 5.258041 3.718815 0.000000 15 S 5.964629 4.460716 2.430869 2.430869 0.000000 16 O 6.522843 5.049057 3.496917 3.496917 1.445774 17 O 7.032367 5.398050 2.715388 2.715388 1.446494 18 H 5.897496 5.390534 4.362086 1.749581 2.430972 19 H 4.910435 2.758151 1.749581 4.362086 2.430972 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741879 3.330625 0.000000 19 H 2.741879 3.330625 4.293509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212458 0.6815134 0.6055062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2799198548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666638552 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054994 0.000009327 0.000266635 2 6 -0.000054993 -0.000009412 0.000266636 3 6 -0.000055293 0.000021870 -0.000068477 4 6 -0.000048527 -0.000009234 -0.000429051 5 6 -0.000048528 0.000009360 -0.000429047 6 6 -0.000055292 -0.000021853 -0.000068487 7 6 -0.000051587 0.000033653 0.000528614 8 6 -0.000051585 -0.000033816 0.000528606 9 1 -0.000004374 0.000001935 -0.000006085 10 1 0.000005823 0.000003397 -0.000060672 11 1 0.000005824 -0.000003379 -0.000060673 12 1 -0.000004374 -0.000001934 -0.000006087 13 1 -0.000010470 0.000022327 0.000082380 14 1 -0.000010470 -0.000022349 0.000082371 15 16 0.000156673 -0.000000006 0.000077436 16 8 0.000898203 0.000000068 -0.000252847 17 8 -0.000595602 0.000000064 -0.000559942 18 1 -0.000010217 0.000040343 0.000054350 19 1 -0.000010216 -0.000040362 0.000054341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898203 RMS 0.000217869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019821393 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82909 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734116 0.710038 -0.172217 2 6 0 -0.734070 -0.710034 -0.172431 3 6 0 -1.938131 -1.409611 -0.157652 4 6 0 -3.146672 -0.697851 -0.135109 5 6 0 -3.146717 0.697688 -0.134899 6 6 0 -1.938223 1.409533 -0.157228 7 6 0 0.615142 1.344501 -0.152603 8 6 0 0.615229 -1.344415 -0.153008 9 1 0 -1.943856 -2.497983 -0.156857 10 1 0 -4.089999 -1.242482 -0.114920 11 1 0 -4.090080 1.242251 -0.114547 12 1 0 -1.944018 2.497904 -0.156105 13 1 0 0.834435 1.869054 -1.105426 14 1 0 0.834556 -1.868667 -1.105989 15 16 0 1.740708 0.000033 0.156792 16 8 0 2.113116 -0.000165 1.553829 17 8 0 2.784454 0.000218 -0.844725 18 1 0 0.685098 -2.140740 0.615922 19 1 0 0.684959 2.140599 0.616566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437781 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437781 2.819143 2.429384 1.402741 7 C 1.491115 2.458024 3.755577 4.280508 3.817102 8 C 2.458024 1.491115 2.554197 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398392 2.158771 1.089448 2.157415 11 H 3.398392 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907520 3.414626 2.165113 13 H 2.162070 3.159491 4.397163 4.835259 4.261877 14 H 3.159491 2.162070 2.966120 4.261877 4.835259 15 S 2.595595 2.595595 3.952193 4.945577 4.945577 16 O 3.404462 3.404461 4.618258 5.568182 5.568182 17 O 3.651910 3.651910 4.976193 6.014076 6.014076 18 H 3.280590 2.163899 2.830953 4.162744 4.827340 19 H 2.163899 3.280590 4.481518 4.827340 4.162744 6 7 8 9 10 6 C 0.000000 7 C 2.554197 0.000000 8 C 3.755577 2.688916 0.000000 9 H 3.907520 4.616619 2.807072 0.000000 10 H 3.415423 5.369567 4.706486 2.486759 0.000000 11 H 2.158771 4.706486 5.369567 4.312473 2.484733 12 H 1.088388 2.807072 4.616619 4.995888 4.312473 13 H 2.966120 1.109557 3.358800 5.262101 5.908706 14 H 4.397163 3.358800 1.109557 3.002743 5.062170 15 S 3.952193 1.780511 1.780511 4.462564 5.967815 16 O 4.618258 2.638933 2.638933 5.062071 6.542684 17 O 4.976193 2.644248 2.644248 5.391761 7.023889 18 H 4.481519 3.569654 1.109175 2.763369 4.913507 19 H 2.830953 1.109175 3.569654 5.387514 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062170 3.002743 0.000000 14 H 5.908706 5.262100 3.737721 0.000000 15 S 5.967815 4.462564 2.430590 2.430590 0.000000 16 O 6.542684 5.062072 3.492942 3.492942 1.445821 17 O 7.023889 5.391761 2.713501 2.713501 1.446528 18 H 5.897503 5.387514 4.366210 1.749668 2.430643 19 H 4.913507 2.763370 1.749668 4.366210 2.430643 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738789 3.335339 0.000000 19 H 2.738789 3.335339 4.281340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219545 0.6808860 0.6048975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2436532965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776893905 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051354 0.000009645 0.000249111 2 6 -0.000051352 -0.000009722 0.000249103 3 6 -0.000048866 0.000021468 -0.000064561 4 6 -0.000039179 -0.000009135 -0.000401497 5 6 -0.000039180 0.000009253 -0.000401489 6 6 -0.000048864 -0.000021452 -0.000064558 7 6 -0.000047328 0.000030870 0.000497133 8 6 -0.000047326 -0.000031022 0.000497123 9 1 -0.000003855 0.000001903 -0.000005730 10 1 0.000006753 0.000003378 -0.000056687 11 1 0.000006754 -0.000003360 -0.000056686 12 1 -0.000003855 -0.000001902 -0.000005726 13 1 -0.000010008 0.000019716 0.000079253 14 1 -0.000010005 -0.000019747 0.000079250 15 16 0.000143188 -0.000000006 0.000072621 16 8 0.000835289 0.000000066 -0.000250659 17 8 -0.000571617 0.000000059 -0.000515211 18 1 -0.000009601 0.000039579 0.000049615 19 1 -0.000009596 -0.000039591 0.000049596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835289 RMS 0.000204203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021296129 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07339 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735051 0.709988 -0.166070 2 6 0 -0.735005 -0.709985 -0.166284 3 6 0 -1.939227 -1.409542 -0.159256 4 6 0 -3.147893 -0.697864 -0.145005 5 6 0 -3.147939 0.697703 -0.144795 6 6 0 -1.939318 1.409465 -0.158832 7 6 0 0.613745 1.345066 -0.140316 8 6 0 0.613832 -1.344984 -0.140721 9 1 0 -1.944910 -2.497920 -0.158558 10 1 0 -4.091338 -1.242494 -0.131471 11 1 0 -4.091419 1.242269 -0.131097 12 1 0 -1.945072 2.497841 -0.157805 13 1 0 0.832708 1.878476 -1.088355 14 1 0 0.832830 -1.878094 -1.088921 15 16 0 1.741614 0.000033 0.157364 16 8 0 2.128852 -0.000164 1.550412 17 8 0 2.774726 0.000219 -0.855161 18 1 0 0.682514 -2.134518 0.635400 19 1 0 0.682376 2.134371 0.636042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413013 1.402699 0.000000 5 C 2.413013 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819007 2.429337 1.402699 7 C 1.491053 2.458259 3.755781 4.280596 3.816983 8 C 2.458259 1.491053 2.553942 3.816983 4.280596 9 H 3.428481 2.158851 1.088392 2.165076 3.414597 10 H 3.883046 3.398492 2.158763 1.089447 2.157440 11 H 3.398492 3.883046 3.415380 2.157440 1.089447 12 H 2.158851 3.428481 3.907388 3.414597 2.165076 13 H 2.161907 3.163553 4.399763 4.834524 4.257943 14 H 3.163554 2.161907 2.961100 4.257943 4.834524 15 S 2.596636 2.596636 3.954205 4.948310 4.948310 16 O 3.413586 3.413586 4.632341 5.586168 5.586168 17 O 3.646527 3.646527 4.969212 6.005753 6.005753 18 H 3.277660 2.163643 2.833830 4.164737 4.827272 19 H 2.163643 3.277661 4.479355 4.827272 4.164737 6 7 8 9 10 6 C 0.000000 7 C 2.553942 0.000000 8 C 3.755781 2.690050 0.000000 9 H 3.907388 4.616881 2.806553 0.000000 10 H 3.415380 5.369670 4.706295 2.486761 0.000000 11 H 2.158763 4.706295 5.369670 4.312454 2.484763 12 H 1.088392 2.806553 4.616881 4.995761 4.312454 13 H 2.961100 1.109617 3.366989 5.266168 5.907818 14 H 4.399763 3.366989 1.109617 2.994260 5.056493 15 S 3.954205 1.780398 1.780398 4.464307 5.970815 16 O 4.632341 2.638894 2.638893 5.074928 6.562232 17 O 4.969212 2.643759 2.643759 5.385250 7.015048 18 H 4.479355 3.565666 1.109254 2.768716 4.916652 19 H 2.833830 1.109254 3.565666 5.384435 5.897512 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056493 2.994261 0.000000 14 H 5.907818 5.266168 3.756570 0.000000 15 S 5.970815 4.464306 2.430324 2.430324 0.000000 16 O 6.562232 5.074928 3.488893 3.488893 1.445869 17 O 7.015048 5.385250 2.711764 2.711764 1.446557 18 H 5.897511 5.384435 4.370127 1.749751 2.430333 19 H 4.916652 2.768716 1.749751 4.370127 2.430333 16 17 18 19 16 O 0.000000 17 O 2.490770 0.000000 18 H 2.735801 3.340093 0.000000 19 H 2.735801 3.340093 4.268889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226150 0.6802955 0.6043245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2094952006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880076077 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047866 0.000009961 0.000231999 2 6 -0.000047866 -0.000010037 0.000231997 3 6 -0.000042858 0.000021090 -0.000060609 4 6 -0.000030618 -0.000009022 -0.000374474 5 6 -0.000030618 0.000009134 -0.000374482 6 6 -0.000042858 -0.000021075 -0.000060627 7 6 -0.000043178 0.000028216 0.000465921 8 6 -0.000043177 -0.000028362 0.000465914 9 1 -0.000003372 0.000001874 -0.000005367 10 1 0.000007599 0.000003359 -0.000052782 11 1 0.000007599 -0.000003341 -0.000052787 12 1 -0.000003372 -0.000001872 -0.000005374 13 1 -0.000009563 0.000017152 0.000076102 14 1 -0.000009564 -0.000017167 0.000076095 15 16 0.000130652 -0.000000005 0.000067885 16 8 0.000773822 0.000000060 -0.000247484 17 8 -0.000546786 0.000000053 -0.000471755 18 1 -0.000008988 0.000038749 0.000044917 19 1 -0.000008988 -0.000038767 0.000044914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773822 RMS 0.000190794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022944595 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31770 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735965 0.709939 -0.159939 2 6 0 -0.735919 -0.709939 -0.160153 3 6 0 -1.940247 -1.409478 -0.160867 4 6 0 -3.148982 -0.697875 -0.154887 5 6 0 -3.149027 0.697718 -0.154677 6 6 0 -1.940338 1.409400 -0.160443 7 6 0 0.612358 1.345601 -0.127992 8 6 0 0.612445 -1.345523 -0.128398 9 1 0 -1.945889 -2.497860 -0.160264 10 1 0 -4.092497 -1.242506 -0.147986 11 1 0 -4.092578 1.242285 -0.147613 12 1 0 -1.946051 2.497782 -0.159513 13 1 0 0.831012 1.887864 -1.071133 14 1 0 0.831134 -1.887487 -1.071702 15 16 0 1.742461 0.000033 0.157933 16 8 0 2.144497 -0.000163 1.546832 17 8 0 2.764812 0.000220 -0.865492 18 1 0 0.679938 -2.128156 0.654892 19 1 0 0.679800 2.128003 0.655534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413099 1.402660 0.000000 5 C 2.413099 2.793674 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818878 2.429292 1.402660 7 C 1.490994 2.458482 3.755973 4.280677 3.816868 8 C 2.458482 1.490994 2.553700 3.816868 4.280677 9 H 3.428395 2.158863 1.088397 2.165041 3.414570 10 H 3.883104 3.398587 2.158756 1.089446 2.157463 11 H 3.398587 3.883104 3.415340 2.157463 1.089446 12 H 2.158863 3.428395 3.907264 3.414570 2.165041 13 H 2.161758 3.167608 4.402377 4.833829 4.254063 14 H 3.167607 2.161758 2.956123 4.254062 4.833829 15 S 2.597616 2.597616 3.956096 4.950873 4.950873 16 O 3.422627 3.422627 4.646239 5.603889 5.603889 17 O 3.641009 3.641009 4.961988 5.997104 5.997104 18 H 3.274678 2.163398 2.836782 4.166782 4.827208 19 H 2.163398 3.274678 4.477156 4.827208 4.166782 6 7 8 9 10 6 C 0.000000 7 C 2.553700 0.000000 8 C 3.755973 2.691124 0.000000 9 H 3.907264 4.617127 2.806060 0.000000 10 H 3.415340 5.369764 4.706111 2.486763 0.000000 11 H 2.158756 4.706111 5.369764 4.312437 2.484791 12 H 1.088397 2.806060 4.617127 4.995641 4.312437 13 H 2.956123 1.109672 3.375102 5.270240 5.906975 14 H 4.402376 3.375102 1.109672 2.985822 5.050881 15 S 3.956096 1.780292 1.780292 4.465943 5.973628 16 O 4.646240 2.638858 2.638858 5.087625 6.581484 17 O 4.961988 2.643296 2.643296 5.378518 7.005846 18 H 4.477156 3.561526 1.109330 2.774190 4.919871 19 H 2.836782 1.109330 3.561526 5.381298 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050881 2.985821 0.000000 14 H 5.906975 5.270240 3.775351 0.000000 15 S 5.973628 4.465943 2.430072 2.430072 0.000000 16 O 6.581484 5.087625 3.484772 3.484772 1.445916 17 O 7.005846 5.378518 2.710180 2.710179 1.446582 18 H 5.897525 5.381299 4.373832 1.749831 2.430044 19 H 4.919871 2.774190 1.749831 4.373832 2.430044 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 2.732919 3.344885 0.000000 19 H 2.732918 3.344885 4.256159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232286 0.6797419 0.6037871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1774453809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976303688 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044485 0.000010204 0.000215289 2 6 -0.000044484 -0.000010268 0.000215295 3 6 -0.000037362 0.000020739 -0.000056683 4 6 -0.000022770 -0.000008984 -0.000347979 5 6 -0.000022771 0.000009086 -0.000347960 6 6 -0.000037358 -0.000020723 -0.000056677 7 6 -0.000039139 0.000025721 0.000434976 8 6 -0.000039137 -0.000025851 0.000434971 9 1 -0.000002927 0.000001845 -0.000005018 10 1 0.000008360 0.000003341 -0.000048966 11 1 0.000008362 -0.000003326 -0.000048961 12 1 -0.000002926 -0.000001844 -0.000005011 13 1 -0.000009142 0.000014606 0.000072915 14 1 -0.000009139 -0.000014639 0.000072912 15 16 0.000118988 -0.000000008 0.000063263 16 8 0.000713770 0.000000068 -0.000243335 17 8 -0.000521076 0.000000045 -0.000429586 18 1 -0.000008384 0.000037867 0.000040287 19 1 -0.000008380 -0.000037877 0.000040266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713770 RMS 0.000177632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024797323 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56200 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736858 0.709894 -0.153824 2 6 0 -0.736812 -0.709895 -0.154038 3 6 0 -1.941192 -1.409417 -0.162486 4 6 0 -3.149938 -0.697886 -0.164755 5 6 0 -3.149983 0.697732 -0.164545 6 6 0 -1.941283 1.409340 -0.162061 7 6 0 0.610982 1.346105 -0.115635 8 6 0 0.611070 -1.346031 -0.116040 9 1 0 -1.946794 -2.497803 -0.161976 10 1 0 -4.093478 -1.242516 -0.164470 11 1 0 -4.093558 1.242300 -0.164095 12 1 0 -1.946956 2.497726 -0.161223 13 1 0 0.829345 1.897212 -1.053763 14 1 0 0.829468 -1.896842 -1.054334 15 16 0 1.743249 0.000033 0.158499 16 8 0 2.160048 -0.000162 1.543089 17 8 0 2.754713 0.000221 -0.875718 18 1 0 0.677370 -2.121655 0.674394 19 1 0 0.677232 2.121496 0.675033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419789 0.000000 3 C 2.437616 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429250 1.395618 0.000000 6 C 1.392814 2.437616 2.818757 2.429250 1.402622 7 C 1.490938 2.458691 3.756154 4.280752 3.816758 8 C 2.458691 1.490938 2.553471 3.816758 4.280752 9 H 3.428313 2.158873 1.088401 2.165009 3.414544 10 H 3.883158 3.398676 2.158749 1.089445 2.157486 11 H 3.398676 3.883158 3.415302 2.157486 1.089445 12 H 2.158873 3.428313 3.907147 3.414544 2.165009 13 H 2.161622 3.171650 4.405003 4.833174 4.250237 14 H 3.171651 2.161622 2.951192 4.250237 4.833174 15 S 2.598534 2.598535 3.957864 4.953268 4.953268 16 O 3.431583 3.431583 4.659952 5.621343 5.621343 17 O 3.635359 3.635359 4.954523 5.988132 5.988132 18 H 3.271644 2.163163 2.839809 4.168881 4.827151 19 H 2.163163 3.271644 4.474922 4.827151 4.168881 6 7 8 9 10 6 C 0.000000 7 C 2.553471 0.000000 8 C 3.756154 2.692136 0.000000 9 H 3.907147 4.617359 2.805594 0.000000 10 H 3.415303 5.369850 4.705935 2.486765 0.000000 11 H 2.158749 4.705935 5.369850 4.312421 2.484817 12 H 1.088401 2.805594 4.617359 4.995529 4.312421 13 H 2.951192 1.109724 3.383134 5.274315 5.906177 14 H 4.405003 3.383134 1.109724 2.977430 5.045334 15 S 3.957864 1.780194 1.780194 4.467472 5.976255 16 O 4.659952 2.638826 2.638826 5.100158 6.600438 17 O 4.954523 2.642861 2.642861 5.371566 6.996284 18 H 4.474922 3.557234 1.109403 2.779791 4.923166 19 H 2.839809 1.109403 3.557234 5.378106 5.897543 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045334 2.977431 0.000000 14 H 5.906177 5.274315 3.794054 0.000000 15 S 5.976255 4.467472 2.429833 2.429834 0.000000 16 O 6.600438 5.100158 3.480581 3.480581 1.445964 17 O 6.996284 5.371566 2.708748 2.708748 1.446604 18 H 5.897543 5.378105 4.377319 1.749907 2.429775 19 H 4.923166 2.779791 1.749907 4.377319 2.429775 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730146 3.349710 0.000000 19 H 2.730146 3.349710 4.243150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237963 0.6792249 0.6032854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1475002176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065688945 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041264 0.000010453 0.000198964 2 6 -0.000041263 -0.000010518 0.000198959 3 6 -0.000032253 0.000020407 -0.000052732 4 6 -0.000015672 -0.000008920 -0.000321935 5 6 -0.000015671 0.000009017 -0.000321955 6 6 -0.000032254 -0.000020394 -0.000052741 7 6 -0.000035191 0.000023351 0.000404289 8 6 -0.000035189 -0.000023479 0.000404278 9 1 -0.000002514 0.000001819 -0.000004659 10 1 0.000009046 0.000003325 -0.000045215 11 1 0.000009044 -0.000003309 -0.000045223 12 1 -0.000002514 -0.000001818 -0.000004663 13 1 -0.000008739 0.000012118 0.000069699 14 1 -0.000008739 -0.000012130 0.000069696 15 16 0.000108252 0.000000000 0.000058740 16 8 0.000655078 0.000000050 -0.000238288 17 8 -0.000494586 0.000000043 -0.000388593 18 1 -0.000007786 0.000036921 0.000035691 19 1 -0.000007784 -0.000036934 0.000035687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655078 RMS 0.000164705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026908228 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80630 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737730 0.709851 -0.147723 2 6 0 -0.737684 -0.709855 -0.147937 3 6 0 -1.942060 -1.409361 -0.164109 4 6 0 -3.150761 -0.697897 -0.174608 5 6 0 -3.150807 0.697745 -0.174398 6 6 0 -1.942152 1.409284 -0.163685 7 6 0 0.609618 1.346577 -0.103244 8 6 0 0.609705 -1.346507 -0.103650 9 1 0 -1.947625 -2.497750 -0.163691 10 1 0 -4.094280 -1.242526 -0.180919 11 1 0 -4.094360 1.242315 -0.180546 12 1 0 -1.947787 2.497673 -0.162939 13 1 0 0.827708 1.906517 -1.036247 14 1 0 0.827832 -1.906151 -1.036822 15 16 0 1.743979 0.000033 0.159061 16 8 0 2.175502 -0.000161 1.539183 17 8 0 2.744430 0.000222 -0.885836 18 1 0 0.674812 -2.115016 0.693897 19 1 0 0.674674 2.114850 0.694534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437568 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395642 0.000000 6 C 1.392872 2.437568 2.818645 2.429211 1.402587 7 C 1.490887 2.458888 3.756322 4.280820 3.816653 8 C 2.458888 1.490887 2.553255 3.816653 4.280820 9 H 3.428237 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157507 11 H 3.398759 3.883208 3.415267 2.157507 1.089444 12 H 2.158883 3.428237 3.907038 3.414521 2.164978 13 H 2.161500 3.175681 4.407640 4.832558 4.246469 14 H 3.175681 2.161499 2.946308 4.246468 4.832558 15 S 2.599391 2.599391 3.959509 4.955494 4.955494 16 O 3.440449 3.440449 4.673475 5.638528 5.638528 17 O 3.629576 3.629576 4.946818 5.978838 5.978838 18 H 3.268558 2.162939 2.842911 4.171036 4.827102 19 H 2.162939 3.268558 4.472654 4.827102 4.171036 6 7 8 9 10 6 C 0.000000 7 C 2.553255 0.000000 8 C 3.756322 2.693084 0.000000 9 H 3.907038 4.617575 2.805156 0.000000 10 H 3.415267 5.369929 4.705768 2.486768 0.000000 11 H 2.158742 4.705768 5.369929 4.312406 2.484841 12 H 1.088404 2.805156 4.617575 4.995424 4.312406 13 H 2.946308 1.109771 3.391081 5.278390 5.905423 14 H 4.407639 3.391081 1.109771 2.969092 5.039856 15 S 3.959509 1.780102 1.780102 4.468895 5.978696 16 O 4.673475 2.638800 2.638800 5.112524 6.619093 17 O 4.946818 2.642451 2.642451 5.364396 6.986364 18 H 4.472654 3.552789 1.109471 2.785519 4.926538 19 H 2.842911 1.109471 3.552789 5.374857 5.897569 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039856 2.969091 0.000000 14 H 5.905423 5.278390 3.812669 0.000000 15 S 5.978696 4.468895 2.429609 2.429609 0.000000 16 O 6.619093 5.112525 3.476322 3.476322 1.446011 17 O 6.986364 5.364396 2.707473 2.707473 1.446621 18 H 5.897569 5.374857 4.380583 1.749979 2.429526 19 H 4.926538 2.785519 1.749979 4.380583 2.429526 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727488 3.354565 0.000000 19 H 2.727487 3.354566 4.229866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243193 0.6787446 0.6028191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1196596025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148337528 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038182 0.000010681 0.000182976 2 6 -0.000038181 -0.000010736 0.000182985 3 6 -0.000027564 0.000020099 -0.000048807 4 6 -0.000009283 -0.000008866 -0.000296387 5 6 -0.000009284 0.000008955 -0.000296361 6 6 -0.000027561 -0.000020086 -0.000048810 7 6 -0.000031359 0.000021148 0.000373849 8 6 -0.000031358 -0.000021260 0.000373844 9 1 -0.000002136 0.000001794 -0.000004308 10 1 0.000009649 0.000003308 -0.000041549 11 1 0.000009651 -0.000003296 -0.000041542 12 1 -0.000002135 -0.000001793 -0.000004302 13 1 -0.000008356 0.000009646 0.000066447 14 1 -0.000008354 -0.000009675 0.000066444 15 16 0.000098409 -0.000000012 0.000054261 16 8 0.000597723 0.000000062 -0.000232275 17 8 -0.000467301 0.000000038 -0.000348777 18 1 -0.000007190 0.000035920 0.000031165 19 1 -0.000007187 -0.000035927 0.000031147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597723 RMS 0.000152002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029324506 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05061 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738579 0.709812 -0.141636 2 6 0 -0.738533 -0.709817 -0.141849 3 6 0 -1.942853 -1.409308 -0.165738 4 6 0 -3.151453 -0.697906 -0.184447 5 6 0 -3.151498 0.697757 -0.184237 6 6 0 -1.942944 1.409232 -0.165313 7 6 0 0.608264 1.347017 -0.090824 8 6 0 0.608351 -1.346950 -0.091229 9 1 0 -1.948381 -2.497701 -0.165410 10 1 0 -4.094904 -1.242535 -0.197339 11 1 0 -4.094985 1.242328 -0.196964 12 1 0 -1.948543 2.497625 -0.164658 13 1 0 0.826099 1.915772 -1.018591 14 1 0 0.826223 -1.915412 -1.019167 15 16 0 1.744649 0.000033 0.159620 16 8 0 2.190857 -0.000160 1.535114 17 8 0 2.733966 0.000223 -0.895844 18 1 0 0.672265 -2.108240 0.713397 19 1 0 0.672129 2.108068 0.714031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793826 2.413325 1.402554 0.000000 5 C 2.413325 2.793826 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490838 2.459071 3.756479 4.280882 3.816553 8 C 2.459071 1.490838 2.553053 3.816553 4.280882 9 H 3.428166 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398837 2.158735 1.089443 2.157526 11 H 3.398837 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428166 3.906937 3.414499 2.164950 13 H 2.161391 3.179696 4.410285 4.831980 4.242757 14 H 3.179697 2.161391 2.941473 4.242757 4.831980 15 S 2.600186 2.600186 3.961031 4.957552 4.957552 16 O 3.449224 3.449224 4.686806 5.655441 5.655441 17 O 3.623661 3.623661 4.938873 5.969223 5.969223 18 H 3.265421 2.162726 2.846089 4.173246 4.827063 19 H 2.162726 3.265421 4.470353 4.827063 4.173246 6 7 8 9 10 6 C 0.000000 7 C 2.553053 0.000000 8 C 3.756479 2.693967 0.000000 9 H 3.906937 4.617776 2.804748 0.000000 10 H 3.415234 5.370001 4.705611 2.486770 0.000000 11 H 2.158735 4.705611 5.370001 4.312392 2.484863 12 H 1.088408 2.804748 4.617776 4.995326 4.312392 13 H 2.941473 1.109814 3.398937 5.282462 5.904712 14 H 4.410285 3.398937 1.109814 2.960809 5.034447 15 S 3.961031 1.780017 1.780017 4.470212 5.980951 16 O 4.686805 2.638780 2.638780 5.124723 6.637445 17 O 4.938873 2.642067 2.642067 5.357008 6.976089 18 H 4.470353 3.548192 1.109536 2.791374 4.929988 19 H 2.846089 1.109536 3.548192 5.371555 5.897604 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034447 2.960809 0.000000 14 H 5.904712 5.282462 3.831185 0.000000 15 S 5.980951 4.470212 2.429398 2.429398 0.000000 16 O 6.637444 5.124722 3.471998 3.471998 1.446058 17 O 6.976089 5.357008 2.706354 2.706354 1.446634 18 H 5.897604 5.371555 4.383619 1.750047 2.429298 19 H 4.929988 2.791374 1.750047 4.383620 2.429298 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724947 3.359447 0.000000 19 H 2.724947 3.359447 4.216308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247987 0.6783008 0.6023883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0939216647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224348361 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035270 0.000010940 0.000167321 2 6 -0.000035270 -0.000010996 0.000167309 3 6 -0.000023220 0.000019814 -0.000044867 4 6 -0.000003615 -0.000008766 -0.000271226 5 6 -0.000003616 0.000008847 -0.000271244 6 6 -0.000023222 -0.000019802 -0.000044872 7 6 -0.000027614 0.000019081 0.000343645 8 6 -0.000027614 -0.000019188 0.000343638 9 1 -0.000001791 0.000001772 -0.000003948 10 1 0.000010181 0.000003294 -0.000037939 11 1 0.000010180 -0.000003281 -0.000037947 12 1 -0.000001792 -0.000001771 -0.000003955 13 1 -0.000007987 0.000007235 0.000063161 14 1 -0.000007988 -0.000007246 0.000063160 15 16 0.000089402 0.000000005 0.000049856 16 8 0.000541660 0.000000042 -0.000225340 17 8 -0.000439220 0.000000030 -0.000310102 18 1 -0.000006603 0.000034855 0.000026678 19 1 -0.000006601 -0.000034865 0.000026675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541660 RMS 0.000139510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032123206 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29491 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739407 0.709775 -0.135560 2 6 0 -0.739361 -0.709782 -0.135774 3 6 0 -1.943569 -1.409259 -0.167369 4 6 0 -3.152013 -0.697915 -0.194272 5 6 0 -3.152058 0.697769 -0.194062 6 6 0 -1.943660 1.409184 -0.166945 7 6 0 0.606922 1.347423 -0.078375 8 6 0 0.607009 -1.347360 -0.078781 9 1 0 -1.949062 -2.497656 -0.167131 10 1 0 -4.095351 -1.242542 -0.213727 11 1 0 -4.095431 1.242341 -0.213353 12 1 0 -1.949225 2.497580 -0.166379 13 1 0 0.824516 1.924974 -1.000796 14 1 0 0.824641 -1.924619 -1.001376 15 16 0 1.745261 0.000033 0.160175 16 8 0 2.206109 -0.000159 1.530882 17 8 0 2.723321 0.000225 -0.905742 18 1 0 0.669732 -2.101329 0.732885 19 1 0 0.669596 2.101151 0.733518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413390 1.402523 0.000000 5 C 2.413390 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 C 1.490794 2.459241 3.756623 4.280938 3.816459 8 C 2.459241 1.490794 2.552867 3.816459 4.280938 9 H 3.428101 2.158901 1.088411 2.164924 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906844 3.414479 2.164924 13 H 2.161296 3.183695 4.412936 4.831440 4.239103 14 H 3.183695 2.161296 2.936690 4.239103 4.831440 15 S 2.600918 2.600918 3.962431 4.959441 4.959441 16 O 3.457904 3.457904 4.699941 5.672080 5.672080 17 O 3.617614 3.617614 4.930689 5.959290 5.959290 18 H 3.262234 2.162525 2.849344 4.175515 4.827034 19 H 2.162525 3.262234 4.468021 4.827034 4.175515 6 7 8 9 10 6 C 0.000000 7 C 2.552867 0.000000 8 C 3.756623 2.694782 0.000000 9 H 3.906844 4.617961 2.804370 0.000000 10 H 3.415203 5.370066 4.705464 2.486772 0.000000 11 H 2.158729 4.705464 5.370066 4.312379 2.484883 12 H 1.088411 2.804370 4.617961 4.995236 4.312379 13 H 2.936690 1.109853 3.406697 5.286530 5.904044 14 H 4.412936 3.406697 1.109853 2.952587 5.029109 15 S 3.962431 1.779939 1.779939 4.471421 5.983021 16 O 4.699941 2.638766 2.638766 5.136749 6.655492 17 O 4.930689 2.641708 2.641708 5.349404 6.965460 18 H 4.468021 3.543441 1.109597 2.797354 4.933518 19 H 2.849344 1.109597 3.543441 5.368200 5.897650 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029109 2.952586 0.000000 14 H 5.904043 5.286529 3.849593 0.000000 15 S 5.983021 4.471421 2.429202 2.429202 0.000000 16 O 6.655492 5.136749 3.467612 3.467612 1.446105 17 O 6.965460 5.349404 2.705394 2.705393 1.446644 18 H 5.897650 5.368200 4.386425 1.750110 2.429090 19 H 4.933518 2.797354 1.750110 4.386424 2.429090 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722529 3.364350 0.000000 19 H 2.722529 3.364350 4.202480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252353 0.6778934 0.6019928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0702834554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293813461 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032494 0.000011176 0.000151961 2 6 -0.000032493 -0.000011222 0.000151964 3 6 -0.000019288 0.000019551 -0.000040960 4 6 0.000001384 -0.000008679 -0.000246513 5 6 0.000001383 0.000008755 -0.000246490 6 6 -0.000019285 -0.000019539 -0.000040967 7 6 -0.000023961 0.000017161 0.000313656 8 6 -0.000023960 -0.000017254 0.000313651 9 1 -0.000001480 0.000001751 -0.000003599 10 1 0.000010638 0.000003279 -0.000034397 11 1 0.000010640 -0.000003269 -0.000034392 12 1 -0.000001479 -0.000001750 -0.000003593 13 1 -0.000007637 0.000004849 0.000059842 14 1 -0.000007636 -0.000004875 0.000059840 15 16 0.000081268 -0.000000015 0.000045591 16 8 0.000486817 0.000000058 -0.000217571 17 8 -0.000410376 0.000000030 -0.000272522 18 1 -0.000006022 0.000033734 0.000022259 19 1 -0.000006019 -0.000033740 0.000022242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486817 RMS 0.000127224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035409668 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53922 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740213 0.709741 -0.129496 2 6 0 -0.740167 -0.709750 -0.129709 3 6 0 -1.944208 -1.409215 -0.169004 4 6 0 -3.152440 -0.697923 -0.204083 5 6 0 -3.152486 0.697780 -0.203873 6 6 0 -1.944300 1.409140 -0.168580 7 6 0 0.605592 1.347795 -0.065901 8 6 0 0.605679 -1.347735 -0.066307 9 1 0 -1.949669 -2.497615 -0.168854 10 1 0 -4.095621 -1.242549 -0.230087 11 1 0 -4.095701 1.242353 -0.229712 12 1 0 -1.949831 2.497539 -0.168102 13 1 0 0.822960 1.934115 -0.982868 14 1 0 0.823086 -1.933766 -0.983450 15 16 0 1.745815 0.000032 0.160726 16 8 0 2.221257 -0.000158 1.526488 17 8 0 2.712498 0.000226 -0.915526 18 1 0 0.667214 -2.094283 0.752357 19 1 0 0.667078 2.094100 0.752987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437445 1.393022 0.000000 4 C 2.793908 2.413449 1.402495 0.000000 5 C 2.413449 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437445 2.818355 2.429111 1.402495 7 C 1.490754 2.459396 3.756755 4.280988 3.816373 8 C 2.459396 1.490754 2.552695 3.816373 4.280988 9 H 3.428041 2.158909 1.088414 2.164899 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428041 3.906758 3.414461 2.164899 13 H 2.161214 3.187675 4.415592 4.830936 4.235508 14 H 3.187675 2.161214 2.931960 4.235508 4.830936 15 S 2.601586 2.601586 3.963706 4.961162 4.961162 16 O 3.466488 3.466488 4.712880 5.688442 5.688442 17 O 3.611436 3.611436 4.922268 5.949039 5.949039 18 H 3.258998 2.162335 2.852674 4.177841 4.827018 19 H 2.162335 3.258998 4.465658 4.827018 4.177841 6 7 8 9 10 6 C 0.000000 7 C 2.552695 0.000000 8 C 3.756755 2.695530 0.000000 9 H 3.906758 4.618131 2.804023 0.000000 10 H 3.415175 5.370124 4.705327 2.486774 0.000000 11 H 2.158723 4.705327 5.370124 4.312368 2.484902 12 H 1.088414 2.804023 4.618131 4.995154 4.312368 13 H 2.931960 1.109887 3.414358 5.290589 5.903416 14 H 4.415592 3.414358 1.109887 2.944429 5.023844 15 S 3.963706 1.779868 1.779868 4.472524 5.984907 16 O 4.712880 2.638760 2.638760 5.148602 6.673232 17 O 4.922268 2.641374 2.641374 5.341585 6.954480 18 H 4.465658 3.538537 1.109654 2.803459 4.937129 19 H 2.852674 1.109654 3.538537 5.364793 5.897708 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023844 2.944429 0.000000 14 H 5.903416 5.290589 3.867882 0.000000 15 S 5.984907 4.472524 2.429021 2.429021 0.000000 16 O 6.673232 5.148602 3.463165 3.463165 1.446151 17 O 6.954480 5.341585 2.704592 2.704592 1.446649 18 H 5.897708 5.364793 4.388993 1.750168 2.428902 19 H 4.937129 2.803459 1.750168 4.388993 2.428902 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720237 3.369271 0.000000 19 H 2.720237 3.369271 4.188384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256302 0.6775225 0.6016326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0487475614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000108 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356817881 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029851 0.000011384 0.000136880 2 6 -0.000029850 -0.000011429 0.000136872 3 6 -0.000015747 0.000019309 -0.000037049 4 6 0.000005727 -0.000008606 -0.000222129 5 6 0.000005727 0.000008672 -0.000222146 6 6 -0.000015748 -0.000019300 -0.000037055 7 6 -0.000020409 0.000015408 0.000283867 8 6 -0.000020409 -0.000015497 0.000283862 9 1 -0.000001199 0.000001732 -0.000003249 10 1 0.000011028 0.000003266 -0.000030907 11 1 0.000011026 -0.000003256 -0.000030912 12 1 -0.000001200 -0.000001731 -0.000003254 13 1 -0.000007298 0.000002523 0.000056483 14 1 -0.000007299 -0.000002533 0.000056483 15 16 0.000073870 0.000000006 0.000041405 16 8 0.000433207 0.000000035 -0.000208821 17 8 -0.000380680 0.000000021 -0.000236093 18 1 -0.000005449 0.000032552 0.000017883 19 1 -0.000005447 -0.000032559 0.000017879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433207 RMS 0.000115128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039304894 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78352 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740996 0.709710 -0.123441 2 6 0 -0.740950 -0.709721 -0.123654 3 6 0 -1.944771 -1.409175 -0.170641 4 6 0 -3.152737 -0.697930 -0.213880 5 6 0 -3.152782 0.697790 -0.213670 6 6 0 -1.944862 1.409100 -0.170217 7 6 0 0.604273 1.348132 -0.053403 8 6 0 0.604361 -1.348076 -0.053810 9 1 0 -1.950202 -2.497577 -0.170577 10 1 0 -4.095714 -1.242555 -0.246417 11 1 0 -4.095795 1.242364 -0.246044 12 1 0 -1.950364 2.497502 -0.169826 13 1 0 0.821429 1.943194 -0.964809 14 1 0 0.821555 -1.942849 -0.965394 15 16 0 1.746309 0.000032 0.161273 16 8 0 2.236297 -0.000157 1.521932 17 8 0 2.701497 0.000227 -0.925196 18 1 0 0.664712 -2.087107 0.771806 19 1 0 0.664576 2.086917 0.772435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393064 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459537 3.756875 4.281033 3.816293 8 C 2.459537 1.490717 2.552539 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414444 10 H 3.883374 3.399033 2.158718 1.089441 2.157576 11 H 3.399033 3.883374 3.415149 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414444 2.164878 13 H 2.161147 3.191634 4.418251 4.830468 4.231973 14 H 3.191634 2.161147 2.927286 4.231973 4.830468 15 S 2.602190 2.602190 3.964859 4.962715 4.962715 16 O 3.474973 3.474973 4.725618 5.704526 5.704526 17 O 3.605127 3.605127 4.913611 5.938472 5.938472 18 H 3.255713 2.162158 2.856081 4.180228 4.827015 19 H 2.162158 3.255713 4.463266 4.827015 4.180227 6 7 8 9 10 6 C 0.000000 7 C 2.552539 0.000000 8 C 3.756875 2.696208 0.000000 9 H 3.906681 4.618284 2.803707 0.000000 10 H 3.415149 5.370176 4.705203 2.486776 0.000000 11 H 2.158718 4.705203 5.370176 4.312357 2.484919 12 H 1.088416 2.803707 4.618284 4.995080 4.312357 13 H 2.927286 1.109917 3.421914 5.294638 5.902828 14 H 4.418250 3.421914 1.109917 2.936340 5.018653 15 S 3.964859 1.779805 1.779805 4.473519 5.986608 16 O 4.725618 2.638762 2.638762 5.160278 6.690664 17 O 4.913611 2.641064 2.641064 5.333552 6.943150 18 H 4.463266 3.533481 1.109707 2.809688 4.940820 19 H 2.856081 1.109707 3.533481 5.361336 5.897780 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018653 2.936340 0.000000 14 H 5.902828 5.294637 3.886043 0.000000 15 S 5.986608 4.473519 2.428856 2.428856 0.000000 16 O 6.690664 5.160278 3.458662 3.458662 1.446196 17 O 6.943150 5.333552 2.703950 2.703950 1.446651 18 H 5.897781 5.361337 4.391323 1.750221 2.428735 19 H 4.940820 2.809688 1.750221 4.391322 2.428735 16 17 18 19 16 O 0.000000 17 O 2.490954 0.000000 18 H 2.718075 3.374207 0.000000 19 H 2.718075 3.374207 4.174024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259842 0.6771878 0.6013077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0293104878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413439459 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027344 0.000011590 0.000122028 2 6 -0.000027344 -0.000011627 0.000122027 3 6 -0.000012585 0.000019094 -0.000033150 4 6 0.000009426 -0.000008533 -0.000198130 5 6 0.000009426 0.000008594 -0.000198110 6 6 -0.000012583 -0.000019085 -0.000033156 7 6 -0.000016948 0.000013811 0.000254267 8 6 -0.000016946 -0.000013887 0.000254262 9 1 -0.000000951 0.000001715 -0.000002902 10 1 0.000011344 0.000003255 -0.000027480 11 1 0.000011346 -0.000003247 -0.000027477 12 1 -0.000000950 -0.000001714 -0.000002899 13 1 -0.000006974 0.000000227 0.000053089 14 1 -0.000006973 -0.000000251 0.000053089 15 16 0.000067238 -0.000000014 0.000037291 16 8 0.000380767 0.000000052 -0.000199156 17 8 -0.000350186 0.000000022 -0.000200723 18 1 -0.000004883 0.000031314 0.000013573 19 1 -0.000004880 -0.000031317 0.000013557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380767 RMS 0.000103218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044025168 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02783 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741757 0.709683 -0.117394 2 6 0 -0.741711 -0.709696 -0.117608 3 6 0 -1.945256 -1.409139 -0.172279 4 6 0 -3.152901 -0.697937 -0.223664 5 6 0 -3.152947 0.697800 -0.223453 6 6 0 -1.945348 1.409064 -0.171854 7 6 0 0.602967 1.348434 -0.040885 8 6 0 0.603055 -1.348382 -0.041290 9 1 0 -1.950659 -2.497544 -0.172301 10 1 0 -4.095631 -1.242560 -0.262722 11 1 0 -4.095712 1.242374 -0.262348 12 1 0 -1.950821 2.497469 -0.171549 13 1 0 0.819923 1.952202 -0.946625 14 1 0 0.820049 -1.951865 -0.947212 15 16 0 1.746745 0.000032 0.161816 16 8 0 2.251228 -0.000155 1.517215 17 8 0 2.690322 0.000228 -0.934750 18 1 0 0.662228 -2.079800 0.791226 19 1 0 0.662093 2.079605 0.791851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459663 3.756982 4.281073 3.816221 8 C 2.459663 1.490684 2.552398 3.816221 4.281073 9 H 3.427938 2.158923 1.088419 2.164858 3.414430 10 H 3.883407 3.399086 2.158713 1.089440 2.157589 11 H 3.399086 3.883407 3.415126 2.157589 1.089440 12 H 2.158923 3.427938 3.906612 3.414430 2.164858 13 H 2.161093 3.195570 4.420910 4.830035 4.228498 14 H 3.195570 2.161093 2.922668 4.228498 4.830036 15 S 2.602731 2.602731 3.965887 4.964101 4.964101 16 O 3.483357 3.483357 4.738154 5.720329 5.720329 17 O 3.598689 3.598689 4.904719 5.927592 5.927592 18 H 3.252381 2.161992 2.859563 4.182674 4.827027 19 H 2.161992 3.252381 4.460847 4.827027 4.182674 6 7 8 9 10 6 C 0.000000 7 C 2.552398 0.000000 8 C 3.756982 2.696816 0.000000 9 H 3.906612 4.618422 2.803425 0.000000 10 H 3.415126 5.370222 4.705091 2.486778 0.000000 11 H 2.158713 4.705091 5.370222 4.312348 2.484934 12 H 1.088419 2.803424 4.618422 4.995013 4.312348 13 H 2.922668 1.109942 3.429362 5.298674 5.902280 14 H 4.420910 3.429362 1.109942 2.928323 5.013537 15 S 3.965887 1.779748 1.779748 4.474407 5.988125 16 O 4.738154 2.638774 2.638774 5.171776 6.707784 17 O 4.904719 2.640778 2.640778 5.325307 6.931473 18 H 4.460846 3.528272 1.109755 2.816039 4.944593 19 H 2.859563 1.109755 3.528273 5.357831 5.897868 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013537 2.928324 0.000000 14 H 5.902280 5.298674 3.904067 0.000000 15 S 5.988124 4.474407 2.428705 2.428705 0.000000 16 O 6.707784 5.171775 3.454105 3.454105 1.446240 17 O 6.931473 5.325308 2.703468 2.703468 1.446649 18 H 5.897868 5.357831 4.393408 1.750269 2.428588 19 H 4.944593 2.816038 1.750269 4.393409 2.428588 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716045 3.379153 0.000000 19 H 2.716045 3.379153 4.159405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262980 0.6768895 0.6010180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119708505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463748758 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024970 0.000011766 0.000107405 2 6 -0.000024970 -0.000011802 0.000107402 3 6 -0.000009801 0.000018899 -0.000029270 4 6 0.000012498 -0.000008465 -0.000174411 5 6 0.000012497 0.000008517 -0.000174424 6 6 -0.000009801 -0.000018890 -0.000029277 7 6 -0.000013571 0.000012367 0.000224831 8 6 -0.000013571 -0.000012437 0.000224832 9 1 -0.000000732 0.000001699 -0.000002553 10 1 0.000011598 0.000003245 -0.000024091 11 1 0.000011596 -0.000003237 -0.000024095 12 1 -0.000000733 -0.000001698 -0.000002557 13 1 -0.000006659 -0.000002007 0.000049656 14 1 -0.000006661 0.000001998 0.000049656 15 16 0.000061390 0.000000008 0.000033256 16 8 0.000329444 0.000000029 -0.000188590 17 8 -0.000318902 0.000000011 -0.000166378 18 1 -0.000004326 0.000030014 0.000009305 19 1 -0.000004325 -0.000030018 0.000009303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329444 RMS 0.000091494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049862854 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27213 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742495 0.709658 -0.111356 2 6 0 -0.742449 -0.709673 -0.111569 3 6 0 -1.945665 -1.409107 -0.173916 4 6 0 -3.152935 -0.697942 -0.233433 5 6 0 -3.152980 0.697808 -0.233223 6 6 0 -1.945756 1.409033 -0.173492 7 6 0 0.601673 1.348700 -0.028346 8 6 0 0.601761 -1.348652 -0.028753 9 1 0 -1.951042 -2.497514 -0.174023 10 1 0 -4.095373 -1.242564 -0.279000 11 1 0 -4.095453 1.242383 -0.278627 12 1 0 -1.951204 2.497440 -0.173272 13 1 0 0.818440 1.961138 -0.928318 14 1 0 0.818567 -1.960805 -0.928909 15 16 0 1.747123 0.000032 0.162354 16 8 0 2.266046 -0.000154 1.512336 17 8 0 2.678974 0.000229 -0.944186 18 1 0 0.659764 -2.072366 0.810610 19 1 0 0.659630 2.072165 0.811234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490655 2.459774 3.757076 4.281108 3.816157 8 C 2.459774 1.490655 2.552275 3.816157 4.281108 9 H 3.427895 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158708 1.089440 2.157602 11 H 3.399133 3.883435 3.415106 2.157602 1.089440 12 H 2.158929 3.427895 3.906551 3.414417 2.164841 13 H 2.161053 3.199482 4.423568 4.829637 4.225084 14 H 3.199482 2.161053 2.918110 4.225084 4.829636 15 S 2.603206 2.603206 3.966791 4.965318 4.965318 16 O 3.491637 3.491636 4.750484 5.735849 5.735849 17 O 3.592123 3.592123 4.895593 5.916399 5.916399 18 H 3.249002 2.161839 2.863122 4.185181 4.827056 19 H 2.161839 3.249001 4.458400 4.827056 4.185181 6 7 8 9 10 6 C 0.000000 7 C 2.552275 0.000000 8 C 3.757076 2.697352 0.000000 9 H 3.906551 4.618543 2.803175 0.000000 10 H 3.415106 5.370263 4.704991 2.486780 0.000000 11 H 2.158708 4.704991 5.370263 4.312340 2.484947 12 H 1.088421 2.803175 4.618543 4.994954 4.312339 13 H 2.918110 1.109963 3.436696 5.302695 5.901769 14 H 4.423567 3.436696 1.109963 2.920384 5.008498 15 S 3.966791 1.779698 1.779698 4.475188 5.989457 16 O 4.750484 2.638796 2.638796 5.183092 6.724590 17 O 4.895593 2.640514 2.640514 5.316852 6.919450 18 H 4.458400 3.522913 1.109800 2.822509 4.948449 19 H 2.863122 1.109800 3.522913 5.354279 5.897973 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008498 2.920383 0.000000 14 H 5.901769 5.302694 3.921944 0.000000 15 S 5.989457 4.475188 2.428571 2.428571 0.000000 16 O 6.724590 5.183092 3.449497 3.449497 1.446282 17 O 6.919449 5.316852 2.703147 2.703147 1.446644 18 H 5.897973 5.354279 4.395248 1.750311 2.428460 19 H 4.948449 2.822510 1.750311 4.395248 2.428460 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714152 3.384105 0.000000 19 H 2.714152 3.384105 4.144531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265724 0.6766273 0.6007634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967303791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507809006 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022737 0.000011950 0.000092985 2 6 -0.000022735 -0.000011977 0.000092979 3 6 -0.000007376 0.000018726 -0.000025413 4 6 0.000014941 -0.000008391 -0.000151010 5 6 0.000014941 0.000008438 -0.000150994 6 6 -0.000007372 -0.000018720 -0.000025413 7 6 -0.000010289 0.000011104 0.000195545 8 6 -0.000010287 -0.000011162 0.000195538 9 1 -0.000000544 0.000001686 -0.000002222 10 1 0.000011784 0.000003236 -0.000020747 11 1 0.000011786 -0.000003229 -0.000020746 12 1 -0.000000543 -0.000001685 -0.000002220 13 1 -0.000006353 -0.000004208 0.000046183 14 1 -0.000006352 0.000004187 0.000046185 15 16 0.000056215 -0.000000015 0.000029213 16 8 0.000279253 0.000000047 -0.000176993 17 8 -0.000286772 0.000000014 -0.000133070 18 1 -0.000003782 0.000028658 0.000005107 19 1 -0.000003779 -0.000028658 0.000005091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286772 RMS 0.000079955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057276082 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51644 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743210 0.709637 -0.105323 2 6 0 -0.743164 -0.709654 -0.105536 3 6 0 -1.945996 -1.409079 -0.175553 4 6 0 -3.152837 -0.697947 -0.243190 5 6 0 -3.152882 0.697815 -0.242979 6 6 0 -1.946088 1.409006 -0.175128 7 6 0 0.600392 1.348930 -0.015792 8 6 0 0.600480 -1.348886 -0.016198 9 1 0 -1.951349 -2.497488 -0.175744 10 1 0 -4.094938 -1.242568 -0.295255 11 1 0 -4.095019 1.242391 -0.294881 12 1 0 -1.951511 2.497415 -0.174992 13 1 0 0.816979 1.969996 -0.909896 14 1 0 0.817107 -1.969669 -0.910488 15 16 0 1.747442 0.000032 0.162888 16 8 0 2.280749 -0.000153 1.507296 17 8 0 2.667454 0.000230 -0.953503 18 1 0 0.657322 -2.064806 0.829954 19 1 0 0.657188 2.064599 0.830575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437331 1.393163 0.000000 4 C 2.794029 2.413630 1.402408 0.000000 5 C 2.413630 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490630 2.459871 3.757157 4.281138 3.816102 8 C 2.459871 1.490630 2.552167 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399174 2.158705 1.089439 2.157612 11 H 3.399174 3.883460 3.415089 2.157612 1.089439 12 H 2.158934 3.427858 3.906498 3.414406 2.164826 13 H 2.161026 3.203367 4.426222 4.829271 4.221732 14 H 3.203368 2.161026 2.913612 4.221732 4.829271 15 S 2.603618 2.603618 3.967571 4.966367 4.966367 16 O 3.499811 3.499811 4.762608 5.751085 5.751085 17 O 3.585429 3.585429 4.886234 5.904895 5.904895 18 H 3.245576 2.161699 2.866755 4.187750 4.827102 19 H 2.161699 3.245577 4.455929 4.827102 4.187750 6 7 8 9 10 6 C 0.000000 7 C 2.552167 0.000000 8 C 3.757157 2.697816 0.000000 9 H 3.906498 4.618647 2.802958 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802958 4.618647 4.994903 4.312332 13 H 2.913612 1.109980 3.443914 5.306698 5.901295 14 H 4.426222 3.443914 1.109980 2.912524 5.003537 15 S 3.967571 1.779655 1.779655 4.475862 5.990606 16 O 4.762608 2.638829 2.638829 5.194225 6.741082 17 O 4.886235 2.640273 2.640273 5.308188 6.907083 18 H 4.455929 3.517402 1.109840 2.829100 4.952388 19 H 2.866755 1.109840 3.517402 5.350681 5.898097 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003537 2.912524 0.000000 14 H 5.901295 5.306698 3.939665 0.000000 15 S 5.990606 4.475862 2.428453 2.428453 0.000000 16 O 6.741081 5.194224 3.444840 3.444840 1.446323 17 O 6.907083 5.308188 2.702987 2.702987 1.446635 18 H 5.898097 5.350681 4.396839 1.750348 2.428353 19 H 4.952388 2.829100 1.750348 4.396839 2.428353 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712398 3.389060 0.000000 19 H 2.712398 3.389060 4.129405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268079 0.6764012 0.6005440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835827750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545675885 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020616 0.000012079 0.000078722 2 6 -0.000020616 -0.000012106 0.000078717 3 6 -0.000005339 0.000018578 -0.000021562 4 6 0.000016794 -0.000008349 -0.000127838 5 6 0.000016794 0.000008387 -0.000127845 6 6 -0.000005341 -0.000018571 -0.000021579 7 6 -0.000007074 0.000009987 0.000166389 8 6 -0.000007075 -0.000010039 0.000166388 9 1 -0.000000383 0.000001674 -0.000001882 10 1 0.000011907 0.000003227 -0.000017440 11 1 0.000011906 -0.000003221 -0.000017443 12 1 -0.000000385 -0.000001674 -0.000001884 13 1 -0.000006057 -0.000006346 0.000042670 14 1 -0.000006059 0.000006341 0.000042671 15 16 0.000051827 0.000000011 0.000025330 16 8 0.000230053 0.000000021 -0.000164596 17 8 -0.000253848 0.000000003 -0.000100708 18 1 -0.000003244 0.000027243 0.000000946 19 1 -0.000003243 -0.000027245 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253848 RMS 0.000068624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067053748 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76075 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001424 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697609 0.732850 -0.667161 2 6 0 -0.697487 -0.732587 -0.667310 3 6 0 -1.846415 -1.414285 -0.077725 4 6 0 -2.896044 -0.725348 0.426535 5 6 0 -2.896127 0.725007 0.426769 6 6 0 -1.846615 1.414228 -0.077343 7 6 0 0.429107 1.422161 -1.023287 8 6 0 0.429378 -1.421629 -1.023577 9 1 0 -1.828368 -2.504164 -0.078275 10 1 0 -3.763633 -1.231710 0.848482 11 1 0 -3.763730 1.231133 0.848973 12 1 0 -1.828680 2.504109 -0.077520 13 1 0 1.142198 1.089697 -1.772102 14 1 0 1.142246 -1.088978 -1.772535 15 16 0 1.775578 -0.000073 0.359218 16 8 0 1.377605 -0.000259 1.724246 17 8 0 3.084217 0.000068 -0.202526 18 1 0 0.543967 -2.475635 -0.798402 19 1 0 0.543495 2.476156 -0.797977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465437 0.000000 3 C 2.505469 1.460259 0.000000 4 C 2.855806 2.455647 1.353010 0.000000 5 C 2.455652 2.855803 2.435771 1.450355 0.000000 6 C 1.460266 2.505468 2.828513 2.435771 1.353008 7 C 1.368015 2.457412 3.757328 4.215496 3.694032 8 C 2.457420 1.368039 2.464533 3.694058 4.215512 9 H 3.479032 2.182737 1.090029 2.135171 3.438419 10 H 3.944259 3.456588 2.137036 1.089565 2.181548 11 H 3.456594 3.944256 3.396042 2.181547 1.089566 12 H 2.182741 3.479031 3.918434 3.438420 2.135171 13 H 2.175574 2.815266 4.251193 4.943257 4.612603 14 H 2.815310 2.175581 3.451129 4.612583 4.943272 15 S 2.776200 2.776039 3.912767 4.728066 4.728122 16 O 3.250044 3.249901 3.954854 4.524808 4.524848 17 O 3.880085 3.879961 5.130994 6.056853 6.056902 18 H 3.442835 2.143971 2.712889 4.049402 4.855863 19 H 2.143961 3.442839 4.622333 4.855871 4.049386 6 7 8 9 10 6 C 0.000000 7 C 2.464505 0.000000 8 C 3.757338 2.843791 0.000000 9 H 3.918435 4.626583 2.676358 0.000000 10 H 3.396042 5.303360 4.595870 2.494648 0.000000 11 H 2.137034 4.595838 5.303371 4.307883 2.462843 12 H 1.090029 2.676320 4.626584 5.008273 4.307884 13 H 3.451164 1.086165 2.715725 4.960760 6.026904 14 H 4.251236 2.715835 1.086174 3.701055 5.563969 15 S 3.912943 2.397302 2.396914 4.410249 5.695540 16 O 3.955008 3.236026 3.235731 4.449369 5.358710 17 O 5.131143 3.121796 3.121461 5.515442 7.036686 18 H 4.622320 3.905967 1.083864 2.479389 4.776505 19 H 2.712864 1.083861 3.905976 5.563029 5.916963 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.564006 3.701120 0.000000 14 H 6.026924 4.960822 2.178675 0.000000 15 S 5.695583 4.410482 2.476145 2.476124 0.000000 16 O 5.358708 4.449549 3.669859 3.669902 1.421860 17 O 7.036728 5.515651 2.724389 2.724372 1.424110 18 H 5.916944 5.563001 3.744003 1.797133 2.997558 19 H 4.776474 2.479325 1.797119 3.744122 2.998140 16 17 18 19 16 O 0.000000 17 O 2.573902 0.000000 18 H 3.631280 3.596810 0.000000 19 H 3.631801 3.597339 4.951791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899694 0.6991996 0.6531256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4150444331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= 0.014224 0.000008 -0.026970 Rot= 0.999997 0.000008 -0.002400 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376887683854E-02 A.U. after 20 cycles NFock= 19 Conv=0.77D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.75D-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 -0.000156250 0.000130648 -0.000134203 2 6 -0.000155531 -0.000136140 -0.000143042 3 6 0.000012322 -0.000136009 0.000076907 4 6 -0.000061924 0.000027807 0.000115462 5 6 -0.000061426 -0.000027855 0.000116948 6 6 0.000011808 0.000135991 0.000079130 7 6 -0.001467100 0.001537763 -0.002364462 8 6 -0.001479911 -0.001538587 -0.002363105 9 1 -0.000012966 -0.000010482 0.000027236 10 1 -0.000000271 0.000009347 0.000014653 11 1 -0.000001411 -0.000009363 0.000012602 12 1 -0.000014322 0.000010407 0.000024783 13 1 -0.000089303 0.000110515 0.000230370 14 1 -0.000087970 -0.000108116 0.000234138 15 16 0.003899013 0.000008181 0.004249137 16 8 -0.000249186 -0.000002012 0.000980609 17 8 0.000431388 -0.000001023 -0.000402088 18 1 -0.000259326 -0.000146231 -0.000379022 19 1 -0.000257634 0.000145159 -0.000376054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249137 RMS 0.000988512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004383 at pt 19 Maximum DWI gradient std dev = 0.055521556 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696270 0.734999 -0.668701 2 6 0 -0.696164 -0.734745 -0.668877 3 6 0 -1.847405 -1.414827 -0.076688 4 6 0 -2.895862 -0.726128 0.426986 5 6 0 -2.895949 0.725787 0.427208 6 6 0 -1.847599 1.414766 -0.076304 7 6 0 0.417638 1.430440 -1.036333 8 6 0 0.417869 -1.429931 -1.036648 9 1 0 -1.829195 -2.504801 -0.076795 10 1 0 -3.763857 -1.231361 0.849484 11 1 0 -3.763989 1.230786 0.849893 12 1 0 -1.829530 2.504741 -0.076103 13 1 0 1.147501 1.089083 -1.764022 14 1 0 1.147597 -1.088333 -1.764374 15 16 0 1.784067 -0.000052 0.368482 16 8 0 1.376614 -0.000267 1.728722 17 8 0 3.086230 0.000064 -0.204230 18 1 0 0.527476 -2.486438 -0.821614 19 1 0 0.527086 2.486914 -0.821073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469744 0.000000 3 C 2.509451 1.462380 0.000000 4 C 2.858956 2.457572 1.351760 0.000000 5 C 2.457578 2.858952 2.436305 1.451915 0.000000 6 C 1.462387 2.509450 2.829593 2.436305 1.351760 7 C 1.363665 2.462439 3.761235 4.215611 3.690305 8 C 2.462441 1.363675 2.460329 3.690309 4.215612 9 H 3.482840 2.183442 1.090126 2.134304 3.439285 10 H 3.947347 3.458726 2.136408 1.089578 2.182203 11 H 3.458733 3.947344 3.395750 2.182202 1.089578 12 H 2.183446 3.482839 3.919610 3.439285 2.134303 13 H 2.173613 2.815100 4.252778 4.944116 4.613345 14 H 2.815118 2.173613 3.453248 4.613330 4.944121 15 S 2.787135 2.787012 3.922672 4.736279 4.736332 16 O 3.253475 3.253360 3.956613 4.524980 4.525029 17 O 3.881130 3.881024 5.134096 6.058978 6.059031 18 H 3.449434 2.142208 2.709857 4.046842 4.857755 19 H 2.142200 3.449433 4.627732 4.857763 4.046844 6 7 8 9 10 6 C 0.000000 7 C 2.460325 0.000000 8 C 3.761237 2.860371 0.000000 9 H 3.919610 4.631964 2.669449 0.000000 10 H 3.395750 5.303432 4.591705 2.494506 0.000000 11 H 2.136408 4.591701 5.303432 4.307759 2.462147 12 H 1.090125 2.669444 4.631965 5.009542 4.307760 13 H 3.453271 1.085705 2.721556 4.962202 6.027960 14 H 4.252797 2.721599 1.085715 3.703457 5.565527 15 S 3.922823 2.426302 2.425992 4.419015 5.703240 16 O 3.956764 3.257620 3.257361 4.450819 5.358460 17 O 5.134239 3.140025 3.139738 5.518332 7.039205 18 H 4.627727 3.924297 1.083725 2.471637 4.773188 19 H 2.709855 1.083722 3.924293 5.569850 5.918490 11 12 13 14 15 11 H 0.000000 12 H 2.494507 0.000000 13 H 5.565551 3.703494 0.000000 14 H 6.027967 4.962230 2.177416 0.000000 15 S 5.703302 4.419245 2.477701 2.477604 0.000000 16 O 5.358511 4.451047 3.665848 3.665796 1.419955 17 O 7.039272 5.518561 2.716171 2.716055 1.422542 18 H 5.918476 5.569841 3.749255 1.796676 3.029433 19 H 4.773187 2.471626 1.796664 3.749299 3.029858 16 17 18 19 16 O 0.000000 17 O 2.580521 0.000000 18 H 3.661461 3.620922 0.000000 19 H 3.661861 3.621344 4.973352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745715 0.6971745 0.6516494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1072524344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000256 0.000000 -0.000269 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318200501766E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.17D-08 Max=6.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055392 0.000357831 -0.000334530 2 6 0.000053673 -0.000358663 -0.000336158 3 6 -0.000140434 -0.000160446 0.000197816 4 6 -0.000023969 -0.000083886 0.000164182 5 6 -0.000024348 0.000083901 0.000162006 6 6 -0.000139590 0.000159919 0.000197552 7 6 -0.002753535 0.002281546 -0.003672687 8 6 -0.002756094 -0.002284021 -0.003679011 9 1 -0.000020712 -0.000013911 0.000036158 10 1 -0.000002390 0.000010747 0.000024792 11 1 -0.000002567 -0.000010678 0.000024290 12 1 -0.000020642 0.000013873 0.000036038 13 1 -0.000010563 0.000081238 0.000243807 14 1 -0.000011509 -0.000082026 0.000244875 15 16 0.006242789 0.000005978 0.006822969 16 8 -0.000340206 -0.000001283 0.001651283 17 8 0.000710390 -0.000000417 -0.000608304 18 1 -0.000408122 -0.000217049 -0.000587985 19 1 -0.000407564 0.000217347 -0.000587090 ------------------------------------------------------------------- Cartesian Forces: Max 0.006822969 RMS 0.001588593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030251833 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695299 0.736817 -0.670194 2 6 0 -0.695197 -0.736564 -0.670376 3 6 0 -1.848322 -1.415276 -0.075795 4 6 0 -2.895759 -0.726755 0.427522 5 6 0 -2.895847 0.726414 0.427738 6 6 0 -1.848513 1.415212 -0.075412 7 6 0 0.406491 1.438343 -1.049538 8 6 0 0.406711 -1.437841 -1.049870 9 1 0 -1.829990 -2.505327 -0.075324 10 1 0 -3.763992 -1.231045 0.850669 11 1 0 -3.764130 1.230472 0.851061 12 1 0 -1.830322 2.505265 -0.074636 13 1 0 1.151554 1.089359 -1.757357 14 1 0 1.151651 -1.088615 -1.757708 15 16 0 1.792641 -0.000046 0.377888 16 8 0 1.375764 -0.000270 1.733409 17 8 0 3.088245 0.000063 -0.205865 18 1 0 0.510047 -2.497076 -0.846187 19 1 0 0.509673 2.497546 -0.845621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.512822 1.464198 0.000000 4 C 2.861651 2.459258 1.350745 0.000000 5 C 2.459264 2.861647 2.436737 1.453169 0.000000 6 C 1.464203 2.512820 2.830488 2.436737 1.350745 7 C 1.360140 2.467326 3.765036 4.215947 3.687089 8 C 2.467329 1.360148 2.456523 3.687091 4.215948 9 H 3.486099 2.184116 1.090205 2.133550 3.439952 10 H 3.949985 3.460577 2.135900 1.089583 2.182703 11 H 3.460583 3.949981 3.395491 2.182702 1.089583 12 H 2.184119 3.486097 3.920582 3.439952 2.133550 13 H 2.171883 2.815318 4.254422 4.944969 4.613874 14 H 2.815335 2.171884 3.454762 4.613860 4.944972 15 S 2.798444 2.798330 3.932596 4.744646 4.744697 16 O 3.257285 3.257175 3.958559 4.525376 4.525430 17 O 3.882475 3.882373 5.137100 6.061168 6.061221 18 H 3.455705 2.140776 2.706603 4.044241 4.859413 19 H 2.140771 3.455705 4.632812 4.859422 4.044246 6 7 8 9 10 6 C 0.000000 7 C 2.456522 0.000000 8 C 3.765038 2.876183 0.000000 9 H 3.920582 4.637183 2.663098 0.000000 10 H 3.395491 5.303710 4.587982 2.494318 0.000000 11 H 2.135900 4.587980 5.303710 4.307583 2.461516 12 H 1.090205 2.663097 4.637184 5.010592 4.307584 13 H 3.454783 1.085319 2.728016 4.963930 6.028986 14 H 4.254440 2.728055 1.085325 3.705087 5.566639 15 S 3.932739 2.455182 2.454903 4.427785 5.710958 16 O 3.958710 3.279312 3.279072 4.452379 5.358277 17 O 5.137241 3.157885 3.157616 5.521146 7.041665 18 H 4.632807 3.942030 1.083580 2.463751 4.769650 19 H 2.706605 1.083578 3.942029 5.576389 5.919798 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566660 3.705122 0.000000 14 H 6.028992 4.963957 2.177974 0.000000 15 S 5.711021 4.428004 2.481344 2.481254 0.000000 16 O 5.358337 4.452608 3.663743 3.663690 1.418176 17 O 7.041736 5.521373 2.710067 2.709951 1.421042 18 H 5.919784 5.576382 3.755567 1.796188 3.062445 19 H 4.769654 2.463748 1.796181 3.755608 3.062833 16 17 18 19 16 O 0.000000 17 O 2.587156 0.000000 18 H 3.692942 3.645933 0.000000 19 H 3.693318 3.646333 4.994623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593483 0.6950677 0.6501792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7954093716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238157124539E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082401 0.000411289 -0.000427349 2 6 0.000081492 -0.000412182 -0.000428764 3 6 -0.000207594 -0.000147647 0.000223227 4 6 -0.000027604 -0.000103778 0.000216620 5 6 -0.000027859 0.000103923 0.000214973 6 6 -0.000206836 0.000147174 0.000222805 7 6 -0.003400101 0.002600029 -0.004497958 8 6 -0.003403415 -0.002601867 -0.004503359 9 1 -0.000022832 -0.000012984 0.000043433 10 1 -0.000000778 0.000010545 0.000036480 11 1 -0.000000898 -0.000010480 0.000036082 12 1 -0.000022763 0.000012937 0.000043312 13 1 -0.000007630 0.000089577 0.000217797 14 1 -0.000007694 -0.000089728 0.000217865 15 16 0.007665599 0.000004706 0.008434439 16 8 -0.000338977 -0.000001155 0.002127507 17 8 0.000874581 -0.000000239 -0.000697992 18 1 -0.000514742 -0.000253030 -0.000739878 19 1 -0.000514348 0.000252911 -0.000739240 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434439 RMS 0.001946272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016385875 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73273 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694664 0.738318 -0.671645 2 6 0 -0.694564 -0.738068 -0.671831 3 6 0 -1.849185 -1.415612 -0.075041 4 6 0 -2.895736 -0.727243 0.428154 5 6 0 -2.895825 0.726903 0.428365 6 6 0 -1.849373 1.415548 -0.074659 7 6 0 0.395655 1.445737 -1.062948 8 6 0 0.395865 -1.445241 -1.063295 9 1 0 -1.830725 -2.505725 -0.073840 10 1 0 -3.764024 -1.230774 0.852083 11 1 0 -3.764165 1.230203 0.852462 12 1 0 -1.831054 2.505662 -0.073156 13 1 0 1.154202 1.090365 -1.752419 14 1 0 1.154300 -1.089623 -1.752771 15 16 0 1.801280 -0.000041 0.387440 16 8 0 1.375109 -0.000272 1.738343 17 8 0 3.090262 0.000063 -0.207383 18 1 0 0.491844 -2.507344 -0.872048 19 1 0 0.491482 2.507810 -0.871461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476387 0.000000 3 C 2.515606 1.465733 0.000000 4 C 2.863939 2.460740 1.349936 0.000000 5 C 2.460745 2.863935 2.437057 1.454146 0.000000 6 C 1.465737 2.515604 2.831160 2.437057 1.349936 7 C 1.357333 2.471954 3.768632 4.216454 3.684369 8 C 2.471957 1.357340 2.453115 3.684369 4.216454 9 H 3.488814 2.184734 1.090269 2.132896 3.440426 10 H 3.952220 3.462175 2.135494 1.089580 2.183073 11 H 3.462180 3.952216 3.395254 2.183072 1.089580 12 H 2.184737 3.488812 3.921317 3.440427 2.132896 13 H 2.170326 2.815808 4.256037 4.945765 4.614178 14 H 2.815825 2.170327 3.455715 4.614168 4.945769 15 S 2.810083 2.809977 3.942540 4.753150 4.753200 16 O 3.261521 3.261414 3.960760 4.526058 4.526113 17 O 3.884098 3.883999 5.140017 6.063419 6.063473 18 H 3.461544 2.139623 2.703242 4.041656 4.860837 19 H 2.139619 3.461544 4.637484 4.860846 4.041662 6 7 8 9 10 6 C 0.000000 7 C 2.453116 0.000000 8 C 3.768635 2.890978 0.000000 9 H 3.921317 4.642107 2.657320 0.000000 10 H 3.395255 5.304148 4.584686 2.494089 0.000000 11 H 2.135494 4.584687 5.304147 4.307364 2.460978 12 H 1.090269 2.657323 4.642109 5.011387 4.307365 13 H 3.455732 1.084921 2.734824 4.965811 6.029931 14 H 4.256054 2.734858 1.084926 3.706012 5.567324 15 S 3.942676 2.483885 2.483631 4.436517 5.718671 16 O 3.960910 3.301138 3.300913 4.454062 5.358197 17 O 5.140156 3.175354 3.175100 5.523849 7.044051 18 H 4.637479 3.958857 1.083445 2.455904 4.765991 19 H 2.703246 1.083443 3.958858 5.582507 5.920891 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567342 3.706042 0.000000 14 H 6.029936 4.965835 2.179988 0.000000 15 S 5.718734 4.436727 2.487306 2.487223 0.000000 16 O 5.358263 4.454292 3.663839 3.663785 1.416531 17 O 7.044124 5.524074 2.706330 2.706213 1.419609 18 H 5.920879 5.582501 3.762617 1.795677 3.096369 19 H 4.765997 2.455906 1.795671 3.762653 3.096728 16 17 18 19 16 O 0.000000 17 O 2.593762 0.000000 18 H 3.725548 3.671599 0.000000 19 H 3.725903 3.671982 5.015155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443374 0.6928740 0.6487252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4807933578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146360504715E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-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 0.000049794 0.000396553 -0.000485684 2 6 0.000049064 -0.000397389 -0.000486868 3 6 -0.000240762 -0.000114286 0.000213430 4 6 -0.000039922 -0.000096414 0.000264117 5 6 -0.000040098 0.000096607 0.000262769 6 6 -0.000240116 0.000113874 0.000212941 7 6 -0.003695126 0.002620493 -0.004946714 8 6 -0.003697962 -0.002621826 -0.004951766 9 1 -0.000022533 -0.000010088 0.000046546 10 1 0.000001740 0.000009299 0.000046660 11 1 0.000001650 -0.000009236 0.000046343 12 1 -0.000022466 0.000010044 0.000046430 13 1 -0.000020923 0.000096512 0.000166450 14 1 -0.000020991 -0.000096618 0.000166444 15 16 0.008397544 0.000003748 0.009315200 16 8 -0.000259520 -0.000001068 0.002440725 17 8 0.000954909 -0.000000139 -0.000692362 18 1 -0.000577302 -0.000255189 -0.000832628 19 1 -0.000576978 0.000255126 -0.000832034 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315200 RMS 0.002128422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011097670 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694333 0.739554 -0.673116 2 6 0 -0.694234 -0.739306 -0.673304 3 6 0 -1.850013 -1.415842 -0.074405 4 6 0 -2.895777 -0.727624 0.428886 5 6 0 -2.895866 0.727284 0.429094 6 6 0 -1.850200 1.415776 -0.074025 7 6 0 0.385067 1.452549 -1.076567 8 6 0 0.385270 -1.452055 -1.076927 9 1 0 -1.831403 -2.506003 -0.072369 10 1 0 -3.763957 -1.230552 0.853726 11 1 0 -3.764101 1.229983 0.854096 12 1 0 -1.831731 2.505938 -0.071688 13 1 0 1.155588 1.091811 -1.749151 14 1 0 1.155686 -1.091070 -1.749505 15 16 0 1.809958 -0.000038 0.397123 16 8 0 1.374708 -0.000275 1.743529 17 8 0 3.092275 0.000062 -0.208740 18 1 0 0.473135 -2.517028 -0.898912 19 1 0 0.472782 2.517492 -0.898307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478859 0.000000 3 C 2.517892 1.467040 0.000000 4 C 2.865898 2.462062 1.349284 0.000000 5 C 2.462065 2.865894 2.437275 1.454908 0.000000 6 C 1.467043 2.517890 2.831618 2.437275 1.349284 7 C 1.355079 2.476235 3.771946 4.217046 3.682058 8 C 2.476238 1.355084 2.450072 3.682057 4.217046 9 H 3.491055 2.185290 1.090322 2.132318 3.440740 10 H 3.954132 3.463574 2.135168 1.089570 2.183350 11 H 3.463578 3.954128 3.395031 2.183349 1.089570 12 H 2.185293 3.491053 3.921824 3.440740 2.132317 13 H 2.168904 2.816430 4.257551 4.946488 4.614316 14 H 2.816446 2.168906 3.456250 4.614307 4.946492 15 S 2.822035 2.821934 3.952497 4.761757 4.761807 16 O 3.266259 3.266156 3.963275 4.527070 4.527128 17 O 3.885986 3.885889 5.142863 6.065711 6.065766 18 H 3.466885 2.138679 2.699896 4.039131 4.862029 19 H 2.138675 3.466884 4.641692 4.862037 4.039137 6 7 8 9 10 6 C 0.000000 7 C 2.450074 0.000000 8 C 3.771949 2.904604 0.000000 9 H 3.921824 4.646642 2.652091 0.000000 10 H 3.395032 5.304665 4.581766 2.493831 0.000000 11 H 2.135168 4.581767 5.304664 4.307116 2.460535 12 H 1.090322 2.652095 4.646645 5.011941 4.307116 13 H 3.456265 1.084529 2.741629 4.967694 6.030777 14 H 4.257565 2.741659 1.084533 3.706417 5.567689 15 S 3.952628 2.512387 2.512153 4.445199 5.726359 16 O 3.963425 3.323106 3.322895 4.455930 5.358285 17 O 5.143000 3.192462 3.192220 5.526442 7.046358 18 H 4.641688 3.974526 1.083318 2.448304 4.762322 19 H 2.699901 1.083317 3.974527 5.588107 5.921775 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567704 3.706442 0.000000 14 H 6.030782 4.967716 2.182881 0.000000 15 S 5.726422 4.445402 2.495361 2.495282 0.000000 16 O 5.358357 4.456161 3.665989 3.665937 1.415010 17 O 7.046432 5.526665 2.704724 2.704607 1.418240 18 H 5.921764 5.588103 3.769930 1.795200 3.130822 19 H 4.762328 2.448308 1.795195 3.769962 3.131156 16 17 18 19 16 O 0.000000 17 O 2.600267 0.000000 18 H 3.758907 3.697563 0.000000 19 H 3.759245 3.697932 5.034520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295740 0.6905959 0.6472940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1651708637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494670167768E-03 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016031 0.000349640 -0.000531772 2 6 -0.000016645 -0.000350420 -0.000532796 3 6 -0.000254584 -0.000075000 0.000187537 4 6 -0.000053204 -0.000078746 0.000306169 5 6 -0.000053340 0.000078950 0.000305037 6 6 -0.000254039 0.000074647 0.000187032 7 6 -0.003760807 0.002451236 -0.005134242 8 6 -0.003763249 -0.002452149 -0.005138825 9 1 -0.000021050 -0.000006591 0.000046569 10 1 0.000004507 0.000007606 0.000055088 11 1 0.000004438 -0.000007550 0.000054823 12 1 -0.000020991 0.000006555 0.000046454 13 1 -0.000042341 0.000097486 0.000107376 14 1 -0.000042399 -0.000097560 0.000107340 15 16 0.008638358 0.000003011 0.009672822 16 8 -0.000123206 -0.000001011 0.002631293 17 8 0.000978394 -0.000000091 -0.000618297 18 1 -0.000602047 -0.000234659 -0.000876084 19 1 -0.000601763 0.000234646 -0.000875524 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672822 RMS 0.002189337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694301 0.740565 -0.674670 2 6 0 -0.694204 -0.740319 -0.674861 3 6 0 -1.850827 -1.415974 -0.073871 4 6 0 -2.895867 -0.727920 0.429731 5 6 0 -2.895957 0.727581 0.429936 6 6 0 -1.851012 1.415907 -0.073492 7 6 0 0.374683 1.458714 -1.090404 8 6 0 0.374880 -1.458222 -1.090775 9 1 0 -1.832033 -2.506172 -0.070928 10 1 0 -3.763795 -1.230377 0.855606 11 1 0 -3.763941 1.229809 0.855968 12 1 0 -1.832358 2.506107 -0.070251 13 1 0 1.155816 1.093427 -1.747501 14 1 0 1.155914 -1.092686 -1.747858 15 16 0 1.818653 -0.000035 0.406925 16 8 0 1.374628 -0.000277 1.748977 17 8 0 3.094284 0.000062 -0.209892 18 1 0 0.454194 -2.525948 -0.926505 19 1 0 0.453849 2.526411 -0.925883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480884 0.000000 3 C 2.519756 1.468154 0.000000 4 C 2.867585 2.463249 1.348755 0.000000 5 C 2.463253 2.867581 2.437406 1.455501 0.000000 6 C 1.468157 2.519754 2.831881 2.437406 1.348755 7 C 1.353255 2.480109 3.774926 4.217662 3.680092 8 C 2.480112 1.353259 2.447376 3.680091 4.217662 9 H 3.492884 2.185779 1.090365 2.131803 3.440925 10 H 3.955775 3.464806 2.134906 1.089556 2.183561 11 H 3.464809 3.955771 3.394816 2.183560 1.089556 12 H 2.185781 3.492883 3.922126 3.440925 2.131803 13 H 2.167582 2.817047 4.258877 4.947099 4.614319 14 H 2.817062 2.167584 3.456478 4.614312 4.947102 15 S 2.834303 2.834208 3.962465 4.770434 4.770483 16 O 3.271602 3.271501 3.966173 4.528466 4.528525 17 O 3.888153 3.888059 5.145657 6.068030 6.068085 18 H 3.471681 2.137899 2.696692 4.036730 4.863013 19 H 2.137897 3.471680 4.645412 4.863019 4.036736 6 7 8 9 10 6 C 0.000000 7 C 2.447379 0.000000 8 C 3.774928 2.916936 0.000000 9 H 3.922126 4.650725 2.647405 0.000000 10 H 3.394817 5.305202 4.579187 2.493557 0.000000 11 H 2.134906 4.579189 5.305201 4.306851 2.460186 12 H 1.090364 2.647409 4.650729 5.012279 4.306852 13 H 3.456489 1.084149 2.748102 4.969432 6.031485 14 H 4.258890 2.748128 1.084153 3.706462 5.567811 15 S 3.962592 2.540668 2.540452 4.453827 5.734003 16 O 3.966323 3.345240 3.345040 4.458053 5.358605 17 O 5.145792 3.209236 3.209004 5.528935 7.048583 18 H 4.645409 3.988824 1.083196 2.441154 4.758767 19 H 2.696697 1.083195 3.988826 5.593130 5.922473 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.567824 3.706483 0.000000 14 H 6.031489 4.969452 2.186114 0.000000 15 S 5.734066 4.454025 2.505308 2.505235 0.000000 16 O 5.358681 4.458286 3.670072 3.670021 1.413599 17 O 7.048658 5.529156 2.705060 2.704943 1.416933 18 H 5.922464 5.593127 3.777061 1.794790 3.165442 19 H 4.758773 2.441160 1.794786 3.777090 3.165755 16 17 18 19 16 O 0.000000 17 O 2.606605 0.000000 18 H 3.792680 3.723485 0.000000 19 H 3.793002 3.723840 5.052360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150747 0.6882335 0.6458890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8496589858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479786321364E-03 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098623 0.000293068 -0.000578233 2 6 -0.000099151 -0.000293762 -0.000579132 3 6 -0.000258580 -0.000038827 0.000156078 4 6 -0.000062955 -0.000059736 0.000342809 5 6 -0.000063065 0.000059928 0.000341842 6 6 -0.000258122 0.000038524 0.000155578 7 6 -0.003680618 0.002168922 -0.005138377 8 6 -0.003682727 -0.002169495 -0.005142448 9 1 -0.000019098 -0.000003330 0.000044518 10 1 0.000007266 0.000005857 0.000061949 11 1 0.000007208 -0.000005806 0.000061725 12 1 -0.000019047 0.000003296 0.000044406 13 1 -0.000065074 0.000090564 0.000048689 14 1 -0.000065125 -0.000090609 0.000048639 15 16 0.008533792 0.000002415 0.009659049 16 8 0.000051514 -0.000000962 0.002730377 17 8 0.000964996 -0.000000069 -0.000497926 18 1 -0.000596422 -0.000200449 -0.000880028 19 1 -0.000596168 0.000200471 -0.000879514 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659049 RMS 0.002167565 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= -0.0001845491 Current lowest Hessian eigenvalue = 0.0000547573 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694579 0.741388 -0.676378 2 6 0 -0.694484 -0.741144 -0.676571 3 6 0 -1.851641 -1.416025 -0.073425 4 6 0 -2.895993 -0.728151 0.430699 5 6 0 -2.896083 0.727813 0.430901 6 6 0 -1.851825 1.415957 -0.073047 7 6 0 0.364473 1.464179 -1.104465 8 6 0 0.364665 -1.463689 -1.104847 9 1 0 -1.832621 -2.506252 -0.069531 10 1 0 -3.763534 -1.230244 0.857744 11 1 0 -3.763681 1.229678 0.858099 12 1 0 -1.832946 2.506185 -0.068858 13 1 0 1.154965 1.094963 -1.747428 14 1 0 1.155062 -1.094222 -1.747787 15 16 0 1.827341 -0.000033 0.416835 16 8 0 1.374934 -0.000279 1.754703 17 8 0 3.096295 0.000062 -0.210794 18 1 0 0.435296 -2.533960 -0.954560 19 1 0 0.434959 2.534423 -0.953922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521265 1.469103 0.000000 4 C 2.869039 2.464317 1.348326 0.000000 5 C 2.464320 2.869036 2.437467 1.455964 0.000000 6 C 1.469105 2.521263 2.831983 2.437467 1.348326 7 C 1.351768 2.483532 3.777537 4.218255 3.678426 8 C 2.483535 1.351772 2.445018 3.678424 4.218255 9 H 3.494362 2.186198 1.090399 2.131345 3.441011 10 H 3.957189 3.465893 2.134695 1.089538 2.183724 11 H 3.465895 3.957186 3.394610 2.183723 1.089538 12 H 2.186199 3.494361 3.922258 3.441011 2.131345 13 H 2.166328 2.817531 4.259933 4.947549 4.614207 14 H 2.817544 2.166330 3.456488 4.614201 4.947552 15 S 2.846911 2.846820 3.972442 4.779146 4.779194 16 O 3.277668 3.277570 3.969531 4.530298 4.530359 17 O 3.890637 3.890544 5.148421 6.070364 6.070419 18 H 3.475904 2.137258 2.693744 4.034523 4.863821 19 H 2.137256 3.475903 4.648640 4.863826 4.034528 6 7 8 9 10 6 C 0.000000 7 C 2.445021 0.000000 8 C 3.777539 2.927868 0.000000 9 H 3.922258 4.654313 2.643271 0.000000 10 H 3.394611 5.305716 4.576929 2.493283 0.000000 11 H 2.134696 4.576932 5.305716 4.306583 2.459922 12 H 1.090399 2.643276 4.654317 5.012437 4.306584 13 H 3.456497 1.083789 2.753940 4.970891 6.032010 14 H 4.259944 2.753963 1.083792 3.706295 5.567753 15 S 3.972566 2.568707 2.568507 4.462400 5.741577 16 O 3.969681 3.367568 3.367379 4.460509 5.359217 17 O 5.148555 3.225699 3.225477 5.531345 7.050722 18 H 4.648638 4.001575 1.083077 2.434644 4.755449 19 H 2.693750 1.083076 4.001577 5.597541 5.923022 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 5.567764 3.706313 0.000000 14 H 6.032013 4.970908 2.189186 0.000000 15 S 5.741640 4.462592 2.516971 2.516903 0.000000 16 O 5.359296 4.460743 3.675985 3.675934 1.412290 17 O 7.050798 5.531565 2.707178 2.707063 1.415684 18 H 5.923015 5.597540 3.783603 1.794468 3.199891 19 H 4.755455 2.434651 1.794465 3.783628 3.200184 16 17 18 19 16 O 0.000000 17 O 2.612711 0.000000 18 H 3.826561 3.749049 0.000000 19 H 3.826868 3.749391 5.068384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008438 0.6857853 0.6445122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5349174682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142923370737E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189453 0.000237920 -0.000630214 2 6 -0.000189918 -0.000238539 -0.000631001 3 6 -0.000258083 -0.000010642 0.000123580 4 6 -0.000067113 -0.000043050 0.000374611 5 6 -0.000067217 0.000043220 0.000373776 6 6 -0.000257706 0.000010387 0.000123118 7 6 -0.003508167 0.001828368 -0.005014032 8 6 -0.003509976 -0.001828655 -0.005017576 9 1 -0.000017081 -0.000000737 0.000041179 10 1 0.000009967 0.000004294 0.000067616 11 1 0.000009919 -0.000004252 0.000067423 12 1 -0.000017041 0.000000712 0.000041073 13 1 -0.000085791 0.000076525 -0.000005274 14 1 -0.000085845 -0.000076559 -0.000005323 15 16 0.008190817 0.000001946 0.009384946 16 8 0.000248868 -0.000000924 0.002762475 17 8 0.000929347 -0.000000073 -0.000349152 18 1 -0.000567879 -0.000159829 -0.000853847 19 1 -0.000567649 0.000159888 -0.000853379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384946 RMS 0.002090523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006533025 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695194 0.742054 -0.678312 2 6 0 -0.695100 -0.741812 -0.678508 3 6 0 -1.852472 -1.416015 -0.073062 4 6 0 -2.896139 -0.728331 0.431807 5 6 0 -2.896229 0.727993 0.432007 6 6 0 -1.852656 1.415947 -0.072685 7 6 0 0.354420 1.468900 -1.118753 8 6 0 0.354606 -1.468410 -1.119144 9 1 0 -1.833179 -2.506261 -0.068187 10 1 0 -3.763163 -1.230147 0.860171 11 1 0 -3.763311 1.229583 0.860519 12 1 0 -1.833502 2.506194 -0.067518 13 1 0 1.153095 1.096194 -1.748894 14 1 0 1.153191 -1.095452 -1.749255 15 16 0 1.835994 -0.000031 0.426839 16 8 0 1.375700 -0.000281 1.760728 17 8 0 3.098313 0.000062 -0.211399 18 1 0 0.416707 -2.540955 -0.982818 19 1 0 0.416376 2.541419 -0.982164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522476 1.469907 0.000000 4 C 2.870288 2.465269 1.347977 0.000000 5 C 2.465271 2.870286 2.437477 1.456325 0.000000 6 C 1.469909 2.522475 2.831963 2.437478 1.347977 7 C 1.350549 2.486474 3.779759 4.218790 3.677026 8 C 2.486477 1.350552 2.442996 3.677025 4.218790 9 H 3.495542 2.186549 1.090427 2.130941 3.441028 10 H 3.958401 3.466845 2.134527 1.089516 2.183853 11 H 3.466847 3.958399 3.394417 2.183852 1.089516 12 H 2.186550 3.495541 3.922259 3.441028 2.130941 13 H 2.165117 2.817768 4.260639 4.947791 4.613993 14 H 2.817779 2.165119 3.456356 4.613988 4.947794 15 S 2.859889 2.859802 3.982424 4.787852 4.787900 16 O 3.284597 3.284501 3.973435 4.532625 4.532688 17 O 3.893489 3.893398 5.151183 6.072703 6.072758 18 H 3.479540 2.136735 2.691156 4.032581 4.864494 19 H 2.136733 3.479539 4.651390 4.864498 4.032586 6 7 8 9 10 6 C 0.000000 7 C 2.442999 0.000000 8 C 3.779762 2.937310 0.000000 9 H 3.922259 4.657379 2.639707 0.000000 10 H 3.394418 5.306174 4.574984 2.493020 0.000000 11 H 2.134527 4.574986 5.306174 4.306325 2.459730 12 H 1.090427 2.639712 4.657383 5.012455 4.306326 13 H 3.456364 1.083452 2.758869 4.971950 6.032302 14 H 4.260649 2.758889 1.083455 3.706046 5.567565 15 S 3.982544 2.596473 2.596288 4.470914 5.749045 16 O 3.973585 3.390119 3.389941 4.463381 5.360176 17 O 5.151317 3.241870 3.241656 5.533695 7.052767 18 H 4.651389 4.012642 1.082956 2.428938 4.752487 19 H 2.691161 1.082956 4.012643 5.601333 5.923467 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.567574 3.706061 0.000000 14 H 6.032305 4.971965 2.191646 0.000000 15 S 5.749109 4.471102 2.530193 2.530129 0.000000 16 O 5.360259 4.463616 3.683647 3.683597 1.411074 17 O 7.052845 5.533914 2.710954 2.710840 1.414495 18 H 5.923462 5.601332 3.789194 1.794245 3.233852 19 H 4.752493 2.428945 1.794242 3.789216 3.234126 16 17 18 19 16 O 0.000000 17 O 2.618526 0.000000 18 H 3.860276 3.773972 0.000000 19 H 3.860569 3.774302 5.082374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868779 0.6832497 0.6431643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2212741689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233388905167E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282999 0.000189055 -0.000688308 2 6 -0.000283407 -0.000189573 -0.000688998 3 6 -0.000256132 0.000007783 0.000091324 4 6 -0.000064969 -0.000029874 0.000402289 5 6 -0.000065067 0.000030011 0.000401567 6 6 -0.000255825 -0.000007997 0.000090903 7 6 -0.003279357 0.001468973 -0.004800540 8 6 -0.003280918 -0.001469042 -0.004803574 9 1 -0.000015266 0.000001028 0.000037063 10 1 0.000012690 0.000003053 0.000072480 11 1 0.000012646 -0.000003019 0.000072314 12 1 -0.000015234 -0.000001050 0.000036965 13 1 -0.000102862 0.000057315 -0.000052267 14 1 -0.000102912 -0.000057332 -0.000052314 15 16 0.007688678 0.000001565 0.008932551 16 8 0.000455653 -0.000000887 0.002746374 17 8 0.000881900 -0.000000090 -0.000186221 18 1 -0.000523414 -0.000118338 -0.000806011 19 1 -0.000523206 0.000118419 -0.000805598 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932551 RMS 0.001977976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006031501 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696180 0.742589 -0.680548 2 6 0 -0.696087 -0.742347 -0.680746 3 6 0 -1.853339 -1.415966 -0.072783 4 6 0 -2.896287 -0.728473 0.433074 5 6 0 -2.896378 0.728135 0.433272 6 6 0 -1.853521 1.415897 -0.072408 7 6 0 0.344520 1.472840 -1.133255 8 6 0 0.344702 -1.472351 -1.133655 9 1 0 -1.833720 -2.506222 -0.066910 10 1 0 -3.762664 -1.230079 0.862932 11 1 0 -3.762813 1.229516 0.863275 12 1 0 -1.834042 2.506154 -0.066244 13 1 0 1.150256 1.096923 -1.751865 14 1 0 1.150351 -1.096181 -1.752228 15 16 0 1.844579 -0.000029 0.436915 16 8 0 1.376999 -0.000283 1.767074 17 8 0 3.100349 0.000062 -0.211660 18 1 0 0.398674 -2.546861 -1.011025 19 1 0 0.398350 2.547327 -1.010357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523441 1.470582 0.000000 4 C 2.871349 2.466103 1.347694 0.000000 5 C 2.466105 2.871347 2.437457 1.456609 0.000000 6 C 1.470584 2.523440 2.831864 2.437457 1.347694 7 C 1.349543 2.488912 3.781585 4.219241 3.675868 8 C 2.488915 1.349546 2.441313 3.675867 4.219241 9 H 3.496473 2.186837 1.090448 2.130592 3.441002 10 H 3.959428 3.467667 2.134394 1.089493 2.183956 11 H 3.467669 3.959426 3.394241 2.183955 1.089493 12 H 2.186838 3.496472 3.922173 3.441002 2.130592 13 H 2.163931 2.817658 4.260929 4.947781 4.613683 14 H 2.817668 2.163934 3.456147 4.613679 4.947783 15 S 2.873267 2.873184 3.992400 4.796504 4.796551 16 O 3.292535 3.292442 3.977979 4.535504 4.535568 17 O 3.896773 3.896684 5.153974 6.075038 6.075094 18 H 3.482586 2.136318 2.689012 4.030971 4.865076 19 H 2.136317 3.482584 4.653691 4.865079 4.030975 6 7 8 9 10 6 C 0.000000 7 C 2.441316 0.000000 8 C 3.781588 2.945191 0.000000 9 H 3.922173 4.659910 2.636732 0.000000 10 H 3.394242 5.306552 4.573347 2.492783 0.000000 11 H 2.134394 4.573349 5.306552 4.306087 2.459595 12 H 1.090448 2.636737 4.659913 5.012376 4.306087 13 H 3.456153 1.083145 2.762657 4.972509 6.032320 14 H 4.260937 2.762674 1.083147 3.705833 5.567289 15 S 3.992518 2.623920 2.623748 4.479367 5.756360 16 O 3.978130 3.412919 3.412749 4.466761 5.361530 17 O 5.154106 3.257762 3.257555 5.536014 7.054710 18 H 4.653691 4.021924 1.082831 2.424168 4.749986 19 H 2.689016 1.082831 4.021926 5.604515 5.923854 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567296 3.705845 0.000000 14 H 6.032322 4.972521 2.193105 0.000000 15 S 5.756423 4.479551 2.544828 2.544768 0.000000 16 O 5.361616 4.466998 3.692995 3.692946 1.409949 17 O 7.054789 5.536232 2.716285 2.716172 1.413368 18 H 5.923850 5.604516 3.793532 1.794122 3.267035 19 H 4.749990 2.424175 1.794120 3.793551 3.267292 16 17 18 19 16 O 0.000000 17 O 2.623990 0.000000 18 H 3.893587 3.798006 0.000000 19 H 3.893866 3.798325 5.094188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731692 0.6806259 0.6418449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9088333117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318188345864E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374575 0.000148055 -0.000750250 2 6 -0.000374931 -0.000148470 -0.000750845 3 6 -0.000254465 0.000016867 0.000058897 4 6 -0.000056572 -0.000020249 0.000426550 5 6 -0.000056665 0.000020349 0.000425925 6 6 -0.000254220 -0.000017042 0.000058525 7 6 -0.003019402 0.001119166 -0.004527121 8 6 -0.003020752 -0.001119066 -0.004529676 9 1 -0.000013826 0.000001990 0.000032382 10 1 0.000015525 0.000002172 0.000076845 11 1 0.000015486 -0.000002146 0.000076702 12 1 -0.000013802 -0.000002009 0.000032295 13 1 -0.000115643 0.000035383 -0.000091131 14 1 -0.000115691 -0.000035387 -0.000091173 15 16 0.007087091 0.000001259 0.008363760 16 8 0.000660963 -0.000000854 0.002696153 17 8 0.000829868 -0.000000113 -0.000020386 18 1 -0.000469287 -0.000079882 -0.000743904 19 1 -0.000469102 0.000079977 -0.000743549 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363760 RMS 0.001844445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005661534 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697574 0.743013 -0.683161 2 6 0 -0.697482 -0.742773 -0.683360 3 6 0 -1.854257 -1.415899 -0.072600 4 6 0 -2.896417 -0.728586 0.434523 5 6 0 -2.896508 0.728249 0.434719 6 6 0 -1.854439 1.415830 -0.072226 7 6 0 0.334777 1.475982 -1.147947 8 6 0 0.334955 -1.475492 -1.148355 9 1 0 -1.834262 -2.506157 -0.065723 10 1 0 -3.762009 -1.230031 0.866086 11 1 0 -3.762160 1.229468 0.866424 12 1 0 -1.834583 2.506088 -0.065060 13 1 0 1.146499 1.096998 -1.756294 14 1 0 1.146594 -1.096255 -1.756659 15 16 0 1.853055 -0.000028 0.447036 16 8 0 1.378910 -0.000285 1.773768 17 8 0 3.102416 0.000061 -0.211531 18 1 0 0.381421 -2.551647 -1.038938 19 1 0 0.381103 2.552115 -1.038257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524204 1.471141 0.000000 4 C 2.872234 2.466815 1.347467 0.000000 5 C 2.466816 2.872232 2.437423 1.456835 0.000000 6 C 1.471142 2.524203 2.831729 2.437423 1.347467 7 C 1.348710 2.490838 3.783018 4.219591 3.674934 8 C 2.490841 1.348712 2.439970 3.674933 4.219591 9 H 3.497198 2.187068 1.090462 2.130299 3.440957 10 H 3.960282 3.468361 2.134290 1.089470 2.184040 11 H 3.468363 3.960280 3.394087 2.184039 1.089470 12 H 2.187069 3.497197 3.922044 3.440958 2.130299 13 H 2.162759 2.817128 4.260754 4.947484 4.613287 14 H 2.817137 2.162761 3.455913 4.613284 4.947486 15 S 2.887068 2.886989 4.002359 4.805042 4.805089 16 O 3.301632 3.301540 3.983266 4.538988 4.539054 17 O 3.900556 3.900468 5.156826 6.077360 6.077416 18 H 3.485053 2.135999 2.687376 4.029746 4.865613 19 H 2.135998 3.485051 4.655584 4.865615 4.029749 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783020 2.951475 0.000000 9 H 3.922044 4.661907 2.634362 0.000000 10 H 3.394088 5.306835 4.572017 2.492584 0.000000 11 H 2.134290 4.572019 5.306835 4.305878 2.459499 12 H 1.090462 2.634366 4.661910 5.012245 4.305878 13 H 3.455918 1.082870 2.765122 4.972494 6.032031 14 H 4.260761 2.765137 1.082872 3.705750 5.566962 15 S 4.002474 2.650989 2.650828 4.487751 5.763458 16 O 3.983418 3.435985 3.435823 4.470749 5.363320 17 O 5.156958 3.273384 3.273184 5.538337 7.056537 18 H 4.655585 4.029374 1.082700 2.420427 4.748030 19 H 2.687379 1.082700 4.029376 5.607118 5.924232 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566968 3.705760 0.000000 14 H 6.032033 4.972504 2.193254 0.000000 15 S 5.763522 4.487932 2.560732 2.560678 0.000000 16 O 5.363410 4.470987 3.703969 3.703921 1.408912 17 O 7.056616 5.538554 2.723082 2.722971 1.412308 18 H 5.924229 5.607120 3.796387 1.794095 3.299179 19 H 4.748035 2.420433 1.794094 3.796404 3.299419 16 17 18 19 16 O 0.000000 17 O 2.629047 0.000000 18 H 3.926289 3.820946 0.000000 19 H 3.926556 3.821256 5.103762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597069 0.6779146 0.6405534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5975562189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396721217783E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459719 0.000114834 -0.000812197 2 6 -0.000460027 -0.000115147 -0.000812704 3 6 -0.000254008 0.000018408 0.000025275 4 6 -0.000042459 -0.000013741 0.000447916 5 6 -0.000042547 0.000013802 0.000447380 6 6 -0.000253818 -0.000018548 0.000024952 7 6 -0.002746750 0.000799332 -0.004216063 8 6 -0.002747916 -0.000799105 -0.004218180 9 1 -0.000012902 0.000002298 0.000027154 10 1 0.000018557 0.000001629 0.000080883 11 1 0.000018521 -0.000001610 0.000080761 12 1 -0.000012885 -0.000002313 0.000027078 13 1 -0.000124016 0.000013167 -0.000121386 14 1 -0.000124062 -0.000013160 -0.000121423 15 16 0.006432017 0.000001016 0.007726243 16 8 0.000855948 -0.000000823 0.002622099 17 8 0.000777772 -0.000000142 0.000139643 18 1 -0.000410935 -0.000046933 -0.000673864 19 1 -0.000410771 0.000047035 -0.000673566 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726243 RMS 0.001700726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699408 0.743346 -0.686217 2 6 0 -0.699317 -0.743106 -0.686418 3 6 0 -1.855248 -1.415834 -0.072533 4 6 0 -2.896505 -0.728678 0.436178 5 6 0 -2.896596 0.728341 0.436373 6 6 0 -1.855429 1.415764 -0.072161 7 6 0 0.325205 1.478329 -1.162786 8 6 0 0.325379 -1.477838 -1.163201 9 1 0 -1.834830 -2.506084 -0.064666 10 1 0 -3.761165 -1.229994 0.869696 11 1 0 -3.761318 1.229432 0.870029 12 1 0 -1.835150 2.506015 -0.064006 13 1 0 1.141885 1.096318 -1.762108 14 1 0 1.141979 -1.095573 -1.762474 15 16 0 1.861375 -0.000027 0.457165 16 8 0 1.381504 -0.000287 1.780830 17 8 0 3.104526 0.000061 -0.210968 18 1 0 0.365127 -2.555325 -1.066326 19 1 0 0.364815 2.555796 -1.065633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524803 1.471595 0.000000 4 C 2.872953 2.467400 1.347288 0.000000 5 C 2.467401 2.872951 2.437391 1.457019 0.000000 6 C 1.471596 2.524802 2.831598 2.437392 1.347289 7 C 1.348018 2.492258 3.784073 4.219832 3.674207 8 C 2.492260 1.348019 2.438962 3.674206 4.219832 9 H 3.497757 2.187248 1.090470 2.130064 3.440915 10 H 3.960971 3.468928 2.134210 1.089447 2.184107 11 H 3.468930 3.960970 3.393959 2.184107 1.089447 12 H 2.187249 3.497756 3.921910 3.440915 2.130064 13 H 2.161595 2.816135 4.260091 4.946884 4.612814 14 H 2.816143 2.161597 3.455696 4.612812 4.946885 15 S 2.901299 2.901223 4.012278 4.813397 4.813444 16 O 3.312025 3.311935 3.989398 4.543127 4.543193 17 O 3.904901 3.904815 5.159776 6.079657 6.079713 18 H 3.486968 2.135768 2.686285 4.028945 4.866148 19 H 2.135767 3.486966 4.657120 4.866149 4.028947 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784075 2.956168 0.000000 9 H 3.921910 4.663386 2.632598 0.000000 10 H 3.393959 5.307016 4.570989 2.492430 0.000000 11 H 2.134210 4.570991 5.307017 4.305705 2.459426 12 H 1.090470 2.632601 4.663389 5.012099 4.305705 13 H 3.455700 1.082629 2.766162 4.971865 6.031420 14 H 4.260097 2.766174 1.082631 3.705871 5.566616 15 S 4.012391 2.677610 2.677460 4.496060 5.770265 16 O 3.989550 3.459328 3.459173 4.475453 5.365575 17 O 5.159907 3.288748 3.288555 5.540704 7.058229 18 H 4.657121 4.035005 1.082563 2.417758 4.746680 19 H 2.686288 1.082562 4.035006 5.609189 5.924645 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566621 3.705878 0.000000 14 H 6.031421 4.971873 2.191891 0.000000 15 S 5.770329 4.496238 2.577753 2.577702 0.000000 16 O 5.365667 4.475693 3.716500 3.716454 1.407965 17 O 7.058309 5.540921 2.731259 2.731150 1.411321 18 H 5.924643 5.609191 3.797625 1.794156 3.330065 19 H 4.746683 2.417764 1.794155 3.797640 3.330290 16 17 18 19 16 O 0.000000 17 O 2.633641 0.000000 18 H 3.958224 3.842648 0.000000 19 H 3.958480 3.842948 5.111120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464779 0.6751195 0.6392883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2873263882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468817874241E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534282 0.000088626 -0.000869588 2 6 -0.000534548 -0.000088836 -0.000870020 3 6 -0.000255072 0.000014881 -0.000010519 4 6 -0.000023550 -0.000009702 0.000466664 5 6 -0.000023634 0.000009728 0.000466208 6 6 -0.000254927 -0.000014990 -0.000010792 7 6 -0.002475191 0.000523240 -0.003885063 8 6 -0.002476196 -0.000522924 -0.003886784 9 1 -0.000012601 0.000002138 0.000021288 10 1 0.000021808 0.000001365 0.000084621 11 1 0.000021774 -0.000001354 0.000084517 12 1 -0.000012590 -0.000002152 0.000021222 13 1 -0.000128235 -0.000007133 -0.000143104 14 1 -0.000128277 0.000007151 -0.000143134 15 16 0.005759092 0.000000829 0.007057412 16 8 0.001033560 -0.000000796 0.002531795 17 8 0.000728383 -0.000000173 0.000287109 18 1 -0.000352829 -0.000020715 -0.000601039 19 1 -0.000352687 0.000020818 -0.000600793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057412 RMS 0.001554852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004996331 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68682 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701704 0.743603 -0.689774 2 6 0 -0.701614 -0.743364 -0.689976 3 6 0 -1.856330 -1.415786 -0.072615 4 6 0 -2.896525 -0.728755 0.438065 5 6 0 -2.896617 0.728417 0.438258 6 6 0 -1.856510 1.415716 -0.072244 7 6 0 0.315818 1.479915 -1.177714 8 6 0 0.315988 -1.479423 -1.178135 9 1 0 -1.835456 -2.506021 -0.063800 10 1 0 -3.760092 -1.229961 0.873829 11 1 0 -3.760246 1.229400 0.874157 12 1 0 -1.835776 2.505951 -0.063143 13 1 0 1.136492 1.094846 -1.769202 14 1 0 1.136584 -1.094100 -1.769569 15 16 0 1.869487 -0.000026 0.467259 16 8 0 1.384849 -0.000289 1.788277 17 8 0 3.106694 0.000060 -0.209932 18 1 0 0.349918 -2.557953 -1.092980 19 1 0 0.349612 2.558427 -1.092276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873517 2.467858 1.347150 0.000000 5 C 2.467859 2.873515 2.437375 1.457172 0.000000 6 C 1.471957 2.525273 2.831502 2.437375 1.347150 7 C 1.347439 2.493196 3.784779 4.219966 3.673670 8 C 2.493198 1.347440 2.438275 3.673669 4.219966 9 H 3.498185 2.187386 1.090471 2.129886 3.440889 10 H 3.961508 3.469373 2.134150 1.089425 2.184161 11 H 3.469375 3.961507 3.393859 2.184161 1.089425 12 H 2.187386 3.498184 3.921802 3.440889 2.129885 13 H 2.160440 2.814672 4.258951 4.945985 4.612279 14 H 2.814678 2.160442 3.455527 4.612276 4.945986 15 S 2.915944 2.915871 4.022132 4.821490 4.821536 16 O 3.323825 3.323737 3.996472 4.547955 4.548023 17 O 3.909859 3.909774 5.162856 6.081917 6.081973 18 H 3.488374 2.135618 2.685744 4.028580 4.866715 19 H 2.135617 3.488373 4.658354 4.866715 4.028582 6 7 8 9 10 6 C 0.000000 7 C 2.438277 0.000000 8 C 3.784781 2.959338 0.000000 9 H 3.921802 4.664384 2.631418 0.000000 10 H 3.393860 5.307099 4.570253 2.492328 0.000000 11 H 2.134151 4.570255 5.307099 4.305572 2.459361 12 H 1.090471 2.631421 4.664386 5.011972 4.305572 13 H 3.455530 1.082424 2.765763 4.970625 6.030495 14 H 4.258955 2.765774 1.082426 3.706237 5.566278 15 S 4.022243 2.703710 2.703571 4.504291 5.776694 16 O 3.996626 3.482949 3.482801 4.480988 5.368308 17 O 5.162987 3.303871 3.303684 5.543163 7.059762 18 H 4.658355 4.038901 1.082419 2.416148 4.745954 19 H 2.685746 1.082419 4.038903 5.610787 5.925127 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566282 3.706242 0.000000 14 H 6.030496 4.970632 2.188947 0.000000 15 S 5.776759 4.504467 2.595724 2.595678 0.000000 16 O 5.368403 4.481230 3.730504 3.730459 1.407111 17 O 7.059844 5.543379 2.740726 2.740619 1.410415 18 H 5.925126 5.610789 3.797225 1.794291 3.359528 19 H 4.745957 2.416152 1.794290 3.797237 3.359740 16 17 18 19 16 O 0.000000 17 O 2.637724 0.000000 18 H 3.989282 3.863033 0.000000 19 H 3.989528 3.863324 5.116381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334661 0.6722475 0.6380474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9779613100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534613330808E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594852 0.000068282 -0.000918104 2 6 -0.000595076 -0.000068410 -0.000918462 3 6 -0.000257488 0.000008865 -0.000048874 4 6 -0.000001051 -0.000007441 0.000482704 5 6 -0.000001134 0.000007434 0.000482319 6 6 -0.000257387 -0.000008941 -0.000049098 7 6 -0.002214920 0.000298711 -0.003548269 8 6 -0.002215773 -0.000298331 -0.003549645 9 1 -0.000012978 0.000001710 0.000014717 10 1 0.000025243 0.000001303 0.000087954 11 1 0.000025213 -0.000001298 0.000087866 12 1 -0.000012972 -0.000001717 0.000014663 13 1 -0.000128809 -0.000023822 -0.000156750 14 1 -0.000128851 0.000023841 -0.000156773 15 16 0.005095969 0.000000691 0.006386677 16 8 0.001188523 -0.000000774 0.002430698 17 8 0.000682977 -0.000000207 0.000417062 18 1 -0.000298377 -0.000001438 -0.000529443 19 1 -0.000298254 0.000001542 -0.000529242 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386677 RMS 0.001412663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004633355 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93106 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704467 0.743799 -0.693871 2 6 0 -0.704378 -0.743560 -0.694075 3 6 0 -1.857522 -1.415765 -0.072885 4 6 0 -2.896450 -0.728821 0.440209 5 6 0 -2.896543 0.728483 0.440400 6 6 0 -1.857702 1.415694 -0.072514 7 6 0 0.306626 1.480807 -1.192662 8 6 0 0.306793 -1.480313 -1.193088 9 1 0 -1.836186 -2.505979 -0.063207 10 1 0 -3.758747 -1.229928 0.878546 11 1 0 -3.758902 1.229366 0.878870 12 1 0 -1.836505 2.505908 -0.062552 13 1 0 1.130413 1.092623 -1.777434 14 1 0 1.130504 -1.091875 -1.777802 15 16 0 1.877337 -0.000025 0.477268 16 8 0 1.388999 -0.000292 1.796116 17 8 0 3.108931 0.000060 -0.208396 18 1 0 0.335849 -2.559635 -1.118725 19 1 0 0.335549 2.560113 -1.118011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487358 0.000000 3 C 2.525643 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468198 2.873939 2.437381 1.457304 0.000000 6 C 1.472236 2.525642 2.831459 2.437381 1.347045 7 C 1.346953 2.493697 3.785177 4.220002 3.673305 8 C 2.493699 1.346954 2.437884 3.673304 4.220002 9 H 3.498511 2.187488 1.090466 2.129761 3.440890 10 H 3.961908 3.469706 2.134107 1.089405 2.184203 11 H 3.469707 3.961907 3.393789 2.184203 1.089405 12 H 2.187488 3.498510 3.921743 3.440890 2.129760 13 H 2.159299 2.812773 4.257376 4.944818 4.611698 14 H 2.812779 2.159301 3.455422 4.611696 4.944818 15 S 2.930965 2.930895 4.031893 4.829241 4.829287 16 O 3.337110 3.337023 4.004576 4.553495 4.553564 17 O 3.915462 3.915378 5.166099 6.084124 6.084180 18 H 3.489331 2.135540 2.685720 4.028637 4.867335 19 H 2.135539 3.489330 4.659340 4.867335 4.028638 6 7 8 9 10 6 C 0.000000 7 C 2.437885 0.000000 8 C 3.785178 2.961120 0.000000 9 H 3.921743 4.664951 2.630775 0.000000 10 H 3.393789 5.307094 4.569789 2.492277 0.000000 11 H 2.134107 4.569790 5.307094 4.305479 2.459295 12 H 1.090466 2.630777 4.664954 5.011887 4.305480 13 H 3.455424 1.082253 2.764020 4.968824 6.029292 14 H 4.257380 2.764029 1.082254 3.706855 5.565969 15 S 4.032001 2.729224 2.729094 4.512446 5.782658 16 O 4.004730 3.506847 3.506704 4.487467 5.371520 17 O 5.166229 3.318781 3.318599 5.545763 7.061113 18 H 4.659341 4.041224 1.082271 2.415519 4.745832 19 H 2.685722 1.082271 4.041225 5.611981 5.925699 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565973 3.706859 0.000000 14 H 6.029292 4.968830 2.184498 0.000000 15 S 5.782723 4.512619 2.614471 2.614429 0.000000 16 O 5.371619 4.487713 3.745876 3.745833 1.406354 17 O 7.061195 5.545979 2.751383 2.751278 1.409595 18 H 5.925698 5.611983 3.795289 1.794486 3.387475 19 H 4.745835 2.415522 1.794485 3.795299 3.387674 16 17 18 19 16 O 0.000000 17 O 2.641256 0.000000 18 H 4.019410 3.882103 0.000000 19 H 4.019647 3.882386 5.119748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206520 0.6693087 0.6368276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6692266009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594442538653E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639202 0.000052691 -0.000954359 2 6 -0.000639390 -0.000052739 -0.000954651 3 6 -0.000260827 0.000002570 -0.000089225 4 6 0.000023656 -0.000006388 0.000495548 5 6 0.000023578 0.000006355 0.000495230 6 6 -0.000260761 -0.000002617 -0.000089409 7 6 -0.001973088 0.000128002 -0.003216879 8 6 -0.001973807 -0.000127586 -0.003217962 9 1 -0.000014015 0.000001179 0.000007492 10 1 0.000028770 0.000001369 0.000090681 11 1 0.000028743 -0.000001370 0.000090608 12 1 -0.000014013 -0.000001184 0.000007448 13 1 -0.000126348 -0.000035868 -0.000163255 14 1 -0.000126385 0.000035892 -0.000163271 15 16 0.004463608 0.000000591 0.005736817 16 8 0.001317321 -0.000000755 0.002322690 17 8 0.000641742 -0.000000239 0.000526190 18 1 -0.000249843 0.000011450 -0.000461926 19 1 -0.000249740 -0.000011352 -0.000461766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736817 RMS 0.001278199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004246616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17530 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707685 0.743945 -0.698526 2 6 0 -0.707597 -0.743706 -0.698731 3 6 0 -1.858841 -1.415775 -0.073386 4 6 0 -2.896254 -0.728879 0.442627 5 6 0 -2.896347 0.728541 0.442817 6 6 0 -1.859020 1.415704 -0.073016 7 6 0 0.297636 1.481104 -1.207552 8 6 0 0.297799 -1.480607 -1.207983 9 1 0 -1.837065 -2.505963 -0.062982 10 1 0 -3.757090 -1.229892 0.883892 11 1 0 -3.757247 1.229330 0.884212 12 1 0 -1.837385 2.505892 -0.062330 13 1 0 1.123760 1.089757 -1.786635 14 1 0 1.123849 -1.089007 -1.787003 15 16 0 1.884877 -0.000024 0.487147 16 8 0 1.393990 -0.000294 1.804346 17 8 0 3.111246 0.000059 -0.206344 18 1 0 0.322901 -2.560510 -1.143422 19 1 0 0.322606 2.560992 -1.142699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472445 0.000000 4 C 2.874244 2.468428 1.346968 0.000000 5 C 2.468429 2.874243 2.437412 1.457420 0.000000 6 C 1.472445 2.525935 2.831478 2.437412 1.346968 7 C 1.346544 2.493827 3.785317 4.219958 3.673091 8 C 2.493828 1.346545 2.437747 3.673090 4.219959 9 H 3.498760 2.187561 1.090455 2.129683 3.440920 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469940 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498759 3.921741 3.440920 2.129683 13 H 2.158184 2.810514 4.255445 4.943436 4.611094 14 H 2.810519 2.158185 3.455386 4.611092 4.943436 15 S 2.946301 2.946234 4.041531 4.836572 4.836619 16 O 3.351910 3.351824 4.013772 4.559749 4.559820 17 O 3.921715 3.921631 5.169528 6.086261 6.086318 18 H 3.489909 2.135521 2.686148 4.029068 4.868015 19 H 2.135521 3.489908 4.660130 4.868015 4.029069 6 7 8 9 10 6 C 0.000000 7 C 2.437748 0.000000 8 C 3.785319 2.961711 0.000000 9 H 3.921741 4.665157 2.630595 0.000000 10 H 3.393747 5.307018 4.569565 2.492272 0.000000 11 H 2.134077 4.569567 5.307018 4.305425 2.459222 12 H 1.090455 2.630597 4.665159 5.011855 4.305425 13 H 3.455388 1.082114 2.761126 4.966555 6.027867 14 H 4.255448 2.761134 1.082115 3.707698 5.565707 15 S 4.041638 2.754102 2.753981 4.520534 5.788072 16 O 4.013928 3.531014 3.530876 4.494998 5.375200 17 O 5.169659 3.333514 3.333337 5.548557 7.062254 18 H 4.660131 4.042201 1.082122 2.415736 4.746248 19 H 2.686150 1.082122 4.042202 5.612843 5.926364 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565710 3.707701 0.000000 14 H 6.027866 4.966559 2.178764 0.000000 15 S 5.788137 4.520705 2.633819 2.633782 0.000000 16 O 5.375301 4.495246 3.762496 3.762454 1.405697 17 O 7.062337 5.548774 2.763125 2.763023 1.408868 18 H 5.926364 5.612845 3.792037 1.794724 3.413885 19 H 4.746250 2.415739 1.794723 3.792046 3.414072 16 17 18 19 16 O 0.000000 17 O 2.644209 0.000000 18 H 4.048613 3.899935 0.000000 19 H 4.048842 3.900212 5.121502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080131 0.6663157 0.6356251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3608452671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648755653606E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666636 0.000040837 -0.000976351 2 6 -0.000666788 -0.000040817 -0.000976586 3 6 -0.000264447 -0.000002455 -0.000130085 4 6 0.000049100 -0.000006122 0.000504381 5 6 0.000049027 0.000006068 0.000504122 6 6 -0.000264409 0.000002435 -0.000130232 7 6 -0.001753994 0.000008374 -0.002899462 8 6 -0.001754592 -0.000007942 -0.002900297 9 1 -0.000015595 0.000000675 -0.000000151 10 1 0.000032253 0.000001504 0.000092569 11 1 0.000032229 -0.000001509 0.000092510 12 1 -0.000015596 -0.000000678 -0.000000187 13 1 -0.000121585 -0.000042989 -0.000163866 14 1 -0.000121618 0.000043016 -0.000163877 15 16 0.003877081 0.000000522 0.005124744 16 8 0.001418163 -0.000000739 0.002210492 17 8 0.000604104 -0.000000270 0.000612700 18 1 -0.000208391 0.000018967 -0.000400273 19 1 -0.000208306 -0.000018878 -0.000400149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124744 RMS 0.001153997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855907 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41954 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711328 0.744054 -0.703736 2 6 0 -0.711241 -0.743815 -0.703942 3 6 0 -1.860299 -1.415813 -0.074160 4 6 0 -2.895914 -0.728931 0.445330 5 6 0 -2.896007 0.728594 0.445519 6 6 0 -1.860479 1.415742 -0.073791 7 6 0 0.288845 1.480928 -1.222311 8 6 0 0.289005 -1.480429 -1.222746 9 1 0 -1.838146 -2.505975 -0.063223 10 1 0 -3.755088 -1.229852 0.889891 11 1 0 -3.755246 1.229289 0.890207 12 1 0 -1.838466 2.505904 -0.062573 13 1 0 1.116648 1.086413 -1.796617 14 1 0 1.116736 -1.085662 -1.796986 15 16 0 1.892068 -0.000023 0.496852 16 8 0 1.399838 -0.000297 1.812955 17 8 0 3.113643 0.000058 -0.203780 18 1 0 0.310992 -2.560741 -1.166980 19 1 0 0.310701 2.561227 -1.166250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874449 2.468571 1.346913 0.000000 5 C 2.468572 2.874448 2.437465 1.457525 0.000000 6 C 1.472598 2.526168 2.831555 2.437465 1.346913 7 C 1.346197 2.493663 3.785258 4.219857 3.673002 8 C 2.493665 1.346198 2.437814 3.673001 4.219857 9 H 3.498952 2.187612 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184261 11 H 3.470093 3.962375 3.393728 2.184260 1.089374 12 H 2.187612 3.498952 3.921795 3.440977 2.129644 13 H 2.157103 2.807998 4.253259 4.941908 4.610489 14 H 2.808001 2.157105 3.455411 4.610487 4.941908 15 S 2.961880 2.961815 4.051021 4.843421 4.843467 16 O 3.368206 3.368121 4.024100 4.566704 4.566776 17 O 3.928599 3.928517 5.173161 6.088312 6.088370 18 H 3.490187 2.135552 2.686935 4.029803 4.868749 19 H 2.135551 3.490186 4.660767 4.868748 4.029804 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785259 2.961357 0.000000 9 H 3.921795 4.665080 2.630782 0.000000 10 H 3.393728 5.306893 4.569542 2.492305 0.000000 11 H 2.134057 4.569543 5.306893 4.305403 2.459141 12 H 1.090442 2.630783 4.665081 5.011879 4.305403 13 H 3.455412 1.082001 2.757354 4.963942 6.026294 14 H 4.253261 2.757361 1.082002 3.708712 5.565497 15 S 4.051127 2.778319 2.778206 4.528573 5.792868 16 O 4.024257 3.555443 3.555309 4.503665 5.379322 17 O 5.173292 3.348114 3.347941 5.551592 7.063162 18 H 4.660769 4.042108 1.081974 2.416624 4.747103 19 H 2.686936 1.081974 4.042109 5.613444 5.927110 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565500 3.708714 0.000000 14 H 6.026293 4.963945 2.172076 0.000000 15 S 5.792934 4.528742 2.653605 2.653572 0.000000 16 O 5.379427 4.503916 3.780231 3.780190 1.405140 17 O 7.063247 5.551809 2.775840 2.775740 1.408238 18 H 5.927110 5.613446 3.787778 1.794990 3.438810 19 H 4.747104 2.416626 1.794990 3.787786 3.438987 16 17 18 19 16 O 0.000000 17 O 2.646574 0.000000 18 H 4.076944 3.916669 0.000000 19 H 4.077167 3.916941 5.121968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955255 0.6632827 0.6344353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0525343007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698053949503E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678021 0.000031850 -0.000983552 2 6 -0.000678140 -0.000031776 -0.000983739 3 6 -0.000267623 -0.000005428 -0.000169251 4 6 0.000073803 -0.000006356 0.000508242 5 6 0.000073738 0.000006286 0.000508036 6 6 -0.000267608 0.000005433 -0.000169366 7 6 -0.001559458 -0.000066844 -0.002602187 8 6 -0.001559945 0.000067279 -0.002602819 9 1 -0.000017523 0.000000281 -0.000007813 10 1 0.000035526 0.000001663 0.000093402 11 1 0.000035504 -0.000001672 0.000093355 12 1 -0.000017527 -0.000000281 -0.000007841 13 1 -0.000115225 -0.000045594 -0.000160018 14 1 -0.000115253 0.000045624 -0.000160025 15 16 0.003346204 0.000000478 0.004561999 16 8 0.001490818 -0.000000724 0.002096076 17 8 0.000569072 -0.000000299 0.000676135 18 1 -0.000174206 0.000022328 -0.000345364 19 1 -0.000174138 -0.000022249 -0.000345270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561999 RMS 0.001041371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003484714 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66379 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715351 0.744134 -0.709476 2 6 0 -0.715264 -0.743895 -0.709683 3 6 0 -1.861905 -1.415875 -0.075239 4 6 0 -2.895411 -0.728979 0.448317 5 6 0 -2.895504 0.728641 0.448505 6 6 0 -1.862085 1.415804 -0.074870 7 6 0 0.280242 1.480411 -1.236871 8 6 0 0.280401 -1.479909 -1.237310 9 1 0 -1.839470 -2.506012 -0.064011 10 1 0 -3.752719 -1.229809 0.896538 11 1 0 -3.752878 1.229245 0.896852 12 1 0 -1.839790 2.505941 -0.063363 13 1 0 1.109191 1.082787 -1.807198 14 1 0 1.109277 -1.082033 -1.807567 15 16 0 1.898882 -0.000022 0.506353 16 8 0 1.406533 -0.000301 1.821923 17 8 0 3.116122 0.000056 -0.200724 18 1 0 0.299989 -2.560498 -1.189352 19 1 0 0.299702 2.560989 -1.188616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526358 1.472706 0.000000 4 C 2.874580 2.468648 1.346875 0.000000 5 C 2.468649 2.874579 2.437536 1.457619 0.000000 6 C 1.472706 2.526357 2.831679 2.437536 1.346875 7 C 1.345903 2.493290 3.785057 4.219720 3.673012 8 C 2.493291 1.345903 2.438028 3.673011 4.219719 9 H 3.499103 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470186 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921896 3.441055 2.129633 13 H 2.156069 2.805342 4.250930 4.940312 4.609902 14 H 2.805345 2.156070 3.455479 4.609901 4.940311 15 S 2.977621 2.977559 4.060346 4.849741 4.849787 16 O 3.385936 3.385852 4.035563 4.574329 4.574403 17 O 3.936073 3.935991 5.177003 6.090260 6.090318 18 H 3.490243 2.135619 2.687972 4.030757 4.869516 19 H 2.135619 3.490242 4.661287 4.869515 4.030757 6 7 8 9 10 6 C 0.000000 7 C 2.438029 0.000000 8 C 3.785058 2.960320 0.000000 9 H 3.921896 4.664799 2.631229 0.000000 10 H 3.393729 5.306741 4.569673 2.492363 0.000000 11 H 2.134045 4.569674 5.306741 4.305407 2.459053 12 H 1.090426 2.631230 4.664800 5.011953 4.305407 13 H 3.455480 1.081912 2.753012 4.961127 6.024654 14 H 4.250931 2.753018 1.081913 3.709827 5.565342 15 S 4.060450 2.801876 2.801769 4.536583 5.797000 16 O 4.035721 3.580120 3.579989 4.513522 5.383856 17 O 5.177134 3.362627 3.362458 5.554904 7.063818 18 H 4.661288 4.041237 1.081830 2.417983 4.748274 19 H 2.687973 1.081830 4.041237 5.613848 5.927911 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565344 3.709827 0.000000 14 H 6.024653 4.961129 2.164820 0.000000 15 S 5.797066 4.536750 2.673688 2.673659 0.000000 16 O 5.383963 4.513775 3.798949 3.798908 1.404682 17 O 7.063904 5.555123 2.789415 2.789316 1.407704 18 H 5.927911 5.613850 3.782865 1.795271 3.462357 19 H 4.748276 2.417985 1.795271 3.782872 3.462524 16 17 18 19 16 O 0.000000 17 O 2.648357 0.000000 18 H 4.104489 3.932484 0.000000 19 H 4.104708 3.932751 5.121487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831675 0.6602238 0.6332533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7440613163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742845405540E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675464 0.000025016 -0.000976701 2 6 -0.000675555 -0.000024900 -0.000976842 3 6 -0.000269648 -0.000006243 -0.000204277 4 6 0.000096398 -0.000006918 0.000506258 5 6 0.000096338 0.000006840 0.000506098 6 6 -0.000269650 0.000006268 -0.000204365 7 6 -0.001389286 -0.000106760 -0.002329073 8 6 -0.001389671 0.000107188 -0.002329542 9 1 -0.000019554 0.000000041 -0.000015000 10 1 0.000038417 0.000001824 0.000093029 11 1 0.000038399 -0.000001835 0.000092993 12 1 -0.000019560 -0.000000038 -0.000015022 13 1 -0.000107915 -0.000044585 -0.000153151 14 1 -0.000107938 0.000044614 -0.000153154 15 16 0.002876231 0.000000454 0.004055352 16 8 0.001536382 -0.000000712 0.001980951 17 8 0.000535517 -0.000000325 0.000717170 18 1 -0.000146749 0.000022744 -0.000297398 19 1 -0.000146695 -0.000022673 -0.000297328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055352 RMS 0.000940685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003158234 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90804 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719703 0.744193 -0.715705 2 6 0 -0.719617 -0.743953 -0.715912 3 6 0 -1.863659 -1.415952 -0.076641 4 6 0 -2.894736 -0.729022 0.451572 5 6 0 -2.894830 0.728683 0.451759 6 6 0 -1.863839 1.415881 -0.076273 7 6 0 0.271812 1.479679 -1.251181 8 6 0 0.271968 -1.479175 -1.251622 9 1 0 -1.841068 -2.506069 -0.065400 10 1 0 -3.749977 -1.229764 0.903799 11 1 0 -3.750137 1.229200 0.904110 12 1 0 -1.841388 2.505998 -0.064754 13 1 0 1.101491 1.079069 -1.818212 14 1 0 1.101576 -1.078313 -1.818581 15 16 0 1.905313 -0.000021 0.515633 16 8 0 1.414047 -0.000304 1.831222 17 8 0 3.118674 0.000055 -0.197213 18 1 0 0.289740 -2.559941 -1.210533 19 1 0 0.289456 2.560435 -1.209793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874659 2.468681 1.346848 0.000000 5 C 2.468681 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526512 2.831833 2.437617 1.346848 7 C 1.345651 2.492786 3.784767 4.219568 3.673094 8 C 2.492787 1.345652 2.438336 3.673093 4.219568 9 H 3.499223 2.187664 1.090409 2.129642 3.441146 10 H 3.962557 3.470239 2.134039 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922031 3.441146 2.129641 13 H 2.155090 2.802661 4.248566 4.938718 4.609351 14 H 2.802663 2.155091 3.455571 4.609349 4.938717 15 S 2.993452 2.993392 4.069496 4.855513 4.855559 16 O 3.404996 3.404912 4.048130 4.582584 4.582658 17 O 3.944073 3.943992 5.181048 6.092091 6.092150 18 H 3.490148 2.135711 2.689154 4.031841 4.870292 19 H 2.135711 3.490147 4.661716 4.870291 4.031841 6 7 8 9 10 6 C 0.000000 7 C 2.438336 0.000000 8 C 3.784768 2.958854 0.000000 9 H 3.922031 4.664389 2.631835 0.000000 10 H 3.393744 5.306581 4.569911 2.492435 0.000000 11 H 2.134039 4.569912 5.306581 4.305430 2.458964 12 H 1.090409 2.631835 4.664390 5.012067 4.305430 13 H 3.455571 1.081841 2.748408 4.958247 6.023022 14 H 4.248567 2.748413 1.081841 3.710967 5.565235 15 S 4.069598 2.824794 2.824694 4.544584 5.800452 16 O 4.048290 3.605032 3.604903 4.524578 5.388768 17 O 5.181180 3.377093 3.376926 5.558513 7.064209 18 H 4.661717 4.039864 1.081693 2.419622 4.749639 19 H 2.689154 1.081692 4.039865 5.614110 5.928735 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565237 3.710968 0.000000 14 H 6.023020 4.958249 2.157382 0.000000 15 S 5.800518 4.544749 2.693955 2.693930 0.000000 16 O 5.388878 4.524835 3.818521 3.818481 1.404321 17 O 7.064296 5.558733 2.803737 2.803640 1.407265 18 H 5.928735 5.614112 3.777646 1.795556 3.484669 19 H 4.749641 2.419623 1.795556 3.777651 3.484827 16 17 18 19 16 O 0.000000 17 O 2.649585 0.000000 18 H 4.131353 3.947564 0.000000 19 H 4.131568 3.947827 5.120376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709229 0.6571523 0.6320745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4353021988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783616413673E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661758 0.000019792 -0.000957414 2 6 -0.000661824 -0.000019645 -0.000957519 3 6 -0.000269921 -0.000005263 -0.000232997 4 6 0.000115736 -0.000007699 0.000497885 5 6 0.000115682 0.000007615 0.000497766 6 6 -0.000269938 0.000005306 -0.000233067 7 6 -0.001241898 -0.000121225 -0.002082270 8 6 -0.001242193 0.000121639 -0.002082605 9 1 -0.000021441 -0.000000031 -0.000021244 10 1 0.000040769 0.000001974 0.000091393 11 1 0.000040753 -0.000001986 0.000091367 12 1 -0.000021447 0.000000036 -0.000021261 13 1 -0.000100222 -0.000041105 -0.000144538 14 1 -0.000100241 0.000041135 -0.000144540 15 16 0.002468604 0.000000445 0.003607498 16 8 0.001556979 -0.000000704 0.001866383 17 8 0.000502418 -0.000000347 0.000737362 18 1 -0.000125050 0.000021284 -0.000256125 19 1 -0.000125009 -0.000021221 -0.000256074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607498 RMS 0.000851596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15229 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724330 0.744237 -0.722365 2 6 0 -0.724244 -0.743995 -0.722574 3 6 0 -1.865556 -1.416036 -0.078365 4 6 0 -2.893889 -0.729060 0.455065 5 6 0 -2.893983 0.728721 0.455251 6 6 0 -1.865736 1.415965 -0.077997 7 6 0 0.263535 1.478841 -1.265205 8 6 0 0.263689 -1.478334 -1.265648 9 1 0 -1.842952 -2.506139 -0.067401 10 1 0 -3.746873 -1.229722 0.911607 11 1 0 -3.747034 1.229155 0.911916 12 1 0 -1.843273 2.506069 -0.066756 13 1 0 1.093627 1.075426 -1.829524 14 1 0 1.093710 -1.074668 -1.829892 15 16 0 1.911367 -0.000019 0.524687 16 8 0 1.422328 -0.000308 1.840815 17 8 0 3.121285 0.000053 -0.193303 18 1 0 0.280091 -2.559204 -1.230557 19 1 0 0.279811 2.559703 -1.229813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526640 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472833 2.526640 2.832001 2.437702 1.346830 7 C 1.345435 2.492219 3.784432 4.219417 3.673223 8 C 2.492220 1.345435 2.438690 3.673223 4.219417 9 H 3.499320 2.187673 1.090393 2.129660 3.441243 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499320 3.922185 3.441243 2.129660 13 H 2.154171 2.800052 4.246258 4.937186 4.608843 14 H 2.800054 2.154172 3.455668 4.608842 4.937185 15 S 3.009311 3.009253 4.078470 4.860744 4.860789 16 O 3.425257 3.425173 4.061738 4.591418 4.591494 17 O 3.952527 3.952446 5.185277 6.093792 6.093852 18 H 3.489963 2.135818 2.690387 4.032977 4.871052 19 H 2.135818 3.489962 4.662073 4.871052 4.032977 6 7 8 9 10 6 C 0.000000 7 C 2.438690 0.000000 8 C 3.784433 2.957175 0.000000 9 H 3.922185 4.663914 2.632512 0.000000 10 H 3.393767 5.306429 4.570214 2.492511 0.000000 11 H 2.134036 4.570214 5.306429 4.305464 2.458877 12 H 1.090393 2.632512 4.663915 5.012209 4.305464 13 H 3.455668 1.081782 2.743801 4.955420 6.021457 14 H 4.246258 2.743806 1.081783 3.712072 5.565169 15 S 4.078571 2.847119 2.847025 4.552594 5.803236 16 O 4.061900 3.630157 3.630030 4.536798 5.394027 17 O 5.185410 3.391537 3.391372 5.562418 7.064330 18 H 4.662074 4.038227 1.081563 2.421376 4.751087 19 H 2.690387 1.081563 4.038228 5.614275 5.929553 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565170 3.712071 0.000000 14 H 6.021455 4.955421 2.150094 0.000000 15 S 5.803302 4.552758 2.714330 2.714309 0.000000 16 O 5.394140 4.537059 3.838833 3.838793 1.404049 17 O 7.064418 5.562640 2.818695 2.818600 1.406916 18 H 5.929553 5.614276 3.772418 1.795836 3.505904 19 H 4.751088 2.421377 1.795836 3.772423 3.506054 16 17 18 19 16 O 0.000000 17 O 2.650300 0.000000 18 H 4.157641 3.962079 0.000000 19 H 4.157855 3.962339 5.118906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587827 0.6540795 0.6308946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1262733458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820815022985E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639837 0.000015784 -0.000927790 2 6 -0.000639881 -0.000015613 -0.000927865 3 6 -0.000268013 -0.000003075 -0.000253956 4 6 0.000130984 -0.000008610 0.000483064 5 6 0.000130936 0.000008526 0.000482977 6 6 -0.000268039 0.000003131 -0.000254010 7 6 -0.001114958 -0.000119355 -0.001862353 8 6 -0.001115175 0.000119750 -0.001862581 9 1 -0.000022977 0.000000051 -0.000026193 10 1 0.000042456 0.000002104 0.000088540 11 1 0.000042443 -0.000002118 0.000088520 12 1 -0.000022984 -0.000000044 -0.000026206 13 1 -0.000092600 -0.000036267 -0.000135198 14 1 -0.000092613 0.000036296 -0.000135197 15 16 0.002121755 0.000000445 0.003217827 16 8 0.001555457 -0.000000695 0.001753533 17 8 0.000469008 -0.000000365 0.000738922 18 1 -0.000107997 0.000018822 -0.000221034 19 1 -0.000107967 -0.000018767 -0.000220999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217827 RMS 0.000773283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39656 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729179 0.744270 -0.729394 2 6 0 -0.729094 -0.744026 -0.729602 3 6 0 -1.867583 -1.416120 -0.080391 4 6 0 -2.892881 -0.729094 0.458754 5 6 0 -2.892976 0.728754 0.458940 6 6 0 -1.867763 1.416050 -0.080024 7 6 0 0.255388 1.477980 -1.278928 8 6 0 0.255541 -1.477470 -1.279372 9 1 0 -1.845116 -2.506217 -0.069984 10 1 0 -3.743435 -1.229682 0.919872 11 1 0 -3.743597 1.229114 0.920180 12 1 0 -1.845438 2.506148 -0.069340 13 1 0 1.085657 1.071979 -1.841035 14 1 0 1.085740 -1.071218 -1.841402 15 16 0 1.917070 -0.000018 0.533528 16 8 0 1.431311 -0.000312 1.850667 17 8 0 3.123934 0.000051 -0.189063 18 1 0 0.270907 -2.558391 -1.249490 19 1 0 0.270628 2.558894 -1.248743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437784 1.457849 0.000000 6 C 1.472869 2.526747 2.832170 2.437784 1.346818 7 C 1.345248 2.491641 3.784087 4.219279 3.673380 8 C 2.491641 1.345248 2.439053 3.673379 4.219278 9 H 3.499400 2.187674 1.090379 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470286 3.962612 3.393793 2.184310 1.089339 12 H 2.187674 3.499400 3.922346 3.441339 2.129681 13 H 2.153316 2.797584 4.244070 4.935753 4.608384 14 H 2.797586 2.153317 3.455754 4.608383 4.935752 15 S 3.025156 3.025100 4.087278 4.865467 4.865512 16 O 3.446568 3.446484 4.076298 4.600781 4.600859 17 O 3.961351 3.961269 5.189662 6.095357 6.095417 18 H 3.489734 2.135932 2.691601 4.034102 4.871777 19 H 2.135931 3.489733 4.662374 4.871777 4.034102 6 7 8 9 10 6 C 0.000000 7 C 2.439053 0.000000 8 C 3.784087 2.955449 0.000000 9 H 3.922346 4.663420 2.633192 0.000000 10 H 3.393794 5.306293 4.570546 2.492584 0.000000 11 H 2.134035 4.570547 5.306292 4.305503 2.458796 12 H 1.090379 2.633192 4.663421 5.012365 4.305503 13 H 3.455754 1.081733 2.739388 4.952730 6.019998 14 H 4.244070 2.739392 1.081734 3.713093 5.565130 15 S 4.087377 2.868912 2.868823 4.560625 5.805399 16 O 4.076462 3.655476 3.655349 4.550103 5.399605 17 O 5.189796 3.405970 3.405806 5.566598 7.064187 18 H 4.662375 4.036508 1.081444 2.423120 4.752530 19 H 2.691601 1.081443 4.036508 5.614375 5.930338 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565132 3.713093 0.000000 14 H 6.019996 4.952731 2.143197 0.000000 15 S 5.805465 4.560787 2.734771 2.734752 0.000000 16 O 5.399720 4.550368 3.859786 3.859745 1.403858 17 O 7.064276 5.566822 2.834187 2.834092 1.406648 18 H 5.930338 5.614376 3.767404 1.796106 3.526227 19 H 4.752531 2.423120 1.796106 3.767408 3.526370 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 4.183453 3.976165 0.000000 19 H 4.183666 3.976425 5.117285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467452 0.6510138 0.6297103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8171175641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854842258610E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612355 0.000012711 -0.000890085 2 6 -0.000612384 -0.000012526 -0.000890135 3 6 -0.000263688 -0.000000291 -0.000266623 4 6 0.000141665 -0.000009548 0.000462264 5 6 0.000141622 0.000009467 0.000462201 6 6 -0.000263722 0.000000357 -0.000266661 7 6 -0.001005884 -0.000108522 -0.001668631 8 6 -0.001006032 0.000108897 -0.001668772 9 1 -0.000024020 0.000000252 -0.000029670 10 1 0.000043403 0.000002213 0.000084608 11 1 0.000043392 -0.000002227 0.000084594 12 1 -0.000024028 -0.000000245 -0.000029679 13 1 -0.000085375 -0.000030981 -0.000125851 14 1 -0.000085384 0.000031011 -0.000125847 15 16 0.001831846 0.000000453 0.002883224 16 8 0.001535112 -0.000000688 0.001643525 17 8 0.000434894 -0.000000381 0.000724484 18 1 -0.000094541 0.000016002 -0.000191484 19 1 -0.000094520 -0.000015954 -0.000191461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883224 RMS 0.000704643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713485 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64083 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734205 0.744294 -0.736721 2 6 0 -0.734120 -0.744049 -0.736930 3 6 0 -1.869724 -1.416200 -0.082686 4 6 0 -2.891729 -0.729124 0.462589 5 6 0 -2.891824 0.728784 0.462774 6 6 0 -1.869905 1.416130 -0.082319 7 6 0 0.247350 1.477150 -1.292353 8 6 0 0.247502 -1.476637 -1.292799 9 1 0 -1.847535 -2.506297 -0.073083 10 1 0 -3.739706 -1.229646 0.928489 11 1 0 -3.739869 1.229076 0.928795 12 1 0 -1.847857 2.506228 -0.072440 13 1 0 1.077614 1.068800 -1.852681 14 1 0 1.077696 -1.068036 -1.853047 15 16 0 1.922462 -0.000017 0.542181 16 8 0 1.440921 -0.000316 1.860739 17 8 0 3.126595 0.000048 -0.184570 18 1 0 0.262071 -2.557574 -1.267425 19 1 0 0.261794 2.558082 -1.266676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468674 2.874755 2.437861 1.457908 0.000000 6 C 1.472895 2.526836 2.832330 2.437861 1.346808 7 C 1.345085 2.491085 3.783751 4.219157 3.673546 8 C 2.491085 1.345086 2.439400 3.673545 4.219157 9 H 3.499466 2.187671 1.090366 2.129702 3.441429 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187671 3.499466 3.922502 3.441429 2.129702 13 H 2.152524 2.795300 4.242041 4.934439 4.607969 14 H 2.795302 2.152525 3.455819 4.607968 4.934438 15 S 3.040966 3.040911 4.095939 4.869741 4.869785 16 O 3.468778 3.468693 4.091699 4.610623 4.610702 17 O 3.970460 3.970378 5.194165 6.096781 6.096842 18 H 3.489491 2.136046 2.692748 4.035174 4.872452 19 H 2.136046 3.489490 4.662630 4.872452 4.035175 6 7 8 9 10 6 C 0.000000 7 C 2.439400 0.000000 8 C 3.783751 2.953787 0.000000 9 H 3.922502 4.662940 2.633835 0.000000 10 H 3.393821 5.306176 4.570881 2.492649 0.000000 11 H 2.134036 4.570882 5.306175 4.305544 2.458722 12 H 1.090366 2.633835 4.662941 5.012526 4.305544 13 H 3.455819 1.081690 2.735289 4.950231 6.018665 14 H 4.242041 2.735292 1.081691 3.714006 5.565108 15 S 4.096037 2.890249 2.890165 4.568684 5.807011 16 O 4.091865 3.680966 3.680839 4.564379 5.405483 17 O 5.194300 3.420390 3.420226 5.571011 7.063791 18 H 4.662631 4.034828 1.081333 2.424772 4.753909 19 H 2.692748 1.081333 4.034828 5.614434 5.931073 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565109 3.714006 0.000000 14 H 6.018664 4.950232 2.136836 0.000000 15 S 5.807077 4.568844 2.755268 2.755253 0.000000 16 O 5.405601 4.564648 3.881300 3.881259 1.403736 17 O 7.063882 5.571238 2.850114 2.850019 1.406451 18 H 5.931073 5.614435 3.762742 1.796363 3.545797 19 H 4.753910 2.424772 1.796364 3.762746 3.545934 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.208879 3.989925 0.000000 19 H 4.209093 3.990185 5.115656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348137 0.6479604 0.6285183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5080528560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886049643617E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581477 0.000010380 -0.000846528 2 6 -0.000581489 -0.000010188 -0.000846555 3 6 -0.000256948 0.000002587 -0.000271334 4 6 0.000147697 -0.000010424 0.000436400 5 6 0.000147659 0.000010347 0.000436359 6 6 -0.000256986 -0.000002515 -0.000271361 7 6 -0.000912183 -0.000093996 -0.001499457 8 6 -0.000912274 0.000094350 -0.001499531 9 1 -0.000024512 0.000000524 -0.000031676 10 1 0.000043591 0.000002297 0.000079802 11 1 0.000043581 -0.000002310 0.000079792 12 1 -0.000024519 -0.000000516 -0.000031682 13 1 -0.000078760 -0.000025872 -0.000116954 14 1 -0.000078765 0.000025901 -0.000116947 15 16 0.001593490 0.000000467 0.002598842 16 8 0.001499485 -0.000000682 0.001537418 17 8 0.000400013 -0.000000393 0.000696957 18 1 -0.000083807 0.000013249 -0.000166779 19 1 -0.000083794 -0.000013206 -0.000166767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598842 RMS 0.000644473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805100 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88511 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739367 0.744313 -0.744280 2 6 0 -0.739281 -0.744067 -0.744490 3 6 0 -1.871960 -1.416272 -0.085204 4 6 0 -2.890459 -0.729151 0.466513 5 6 0 -2.890554 0.728809 0.466698 6 6 0 -1.872140 1.416204 -0.084837 7 6 0 0.239396 1.476384 -1.305501 8 6 0 0.239548 -1.475867 -1.305947 9 1 0 -1.850172 -2.506375 -0.076608 10 1 0 -3.735739 -1.229614 0.937342 11 1 0 -3.735903 1.229043 0.937647 12 1 0 -1.850495 2.506307 -0.075965 13 1 0 1.069511 1.065921 -1.864430 14 1 0 1.069593 -1.065154 -1.864796 15 16 0 1.927595 -0.000015 0.550684 16 8 0 1.451079 -0.000321 1.870998 17 8 0 3.129242 0.000045 -0.179906 18 1 0 0.253492 -2.556796 -1.284473 19 1 0 0.253216 2.557308 -1.283723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874773 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832476 2.437931 1.346800 7 C 1.344943 2.490571 3.783439 4.219053 3.673710 8 C 2.490571 1.344944 2.439719 3.673710 4.219053 9 H 3.499521 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470313 2.134037 1.089330 2.184322 11 H 3.470313 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499521 3.922649 3.441511 2.129720 13 H 2.151791 2.793215 4.240186 4.933249 4.607594 14 H 2.793217 2.151792 3.455859 4.607593 4.933248 15 S 3.056737 3.056684 4.104479 4.873640 4.873684 16 O 3.491735 3.491649 4.107825 4.620901 4.620981 17 O 3.979772 3.979689 5.198744 6.098064 6.098126 18 H 3.489255 2.136158 2.693805 4.036170 4.873072 19 H 2.136157 3.489254 4.662849 4.873072 4.036170 6 7 8 9 10 6 C 0.000000 7 C 2.439719 0.000000 8 C 3.783439 2.952251 0.000000 9 H 3.922649 4.662493 2.634416 0.000000 10 H 3.393847 5.306078 4.571202 2.492705 0.000000 11 H 2.134037 4.571203 5.306077 4.305583 2.458656 12 H 1.090355 2.634416 4.662494 5.012683 4.305583 13 H 3.455859 1.081652 2.731562 4.947944 6.017460 14 H 4.240186 2.731565 1.081653 3.714803 5.565091 15 S 4.104576 2.911218 2.911137 4.576773 5.808163 16 O 4.107994 3.706612 3.706484 4.579490 5.411650 17 O 5.198881 3.434785 3.434620 5.575605 7.063162 18 H 4.662850 4.033260 1.081232 2.426289 4.755190 19 H 2.693805 1.081232 4.033260 5.614468 5.931750 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565092 3.714802 0.000000 14 H 6.017459 4.947945 2.131075 0.000000 15 S 5.808229 4.576931 2.775843 2.775830 0.000000 16 O 5.411770 4.579764 3.903318 3.903275 1.403672 17 O 7.063255 5.575834 2.866392 2.866296 1.406314 18 H 5.931750 5.614470 3.758500 1.796606 3.564766 19 H 4.755191 2.426289 1.796606 3.758503 3.564897 16 17 18 19 16 O 0.000000 17 O 2.649988 0.000000 18 H 4.234003 4.003429 0.000000 19 H 4.234218 4.003690 5.114104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229934 0.6449217 0.6273160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1993091226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914741765064E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548876 0.000008643 -0.000799183 2 6 -0.000548875 -0.000008448 -0.000799195 3 6 -0.000247987 0.000005217 -0.000269116 4 6 0.000149330 -0.000011143 0.000406700 5 6 0.000149294 0.000011071 0.000406672 6 6 -0.000248028 -0.000005141 -0.000269136 7 6 -0.000831597 -0.000079041 -0.001352568 8 6 -0.000831637 0.000079377 -0.001352583 9 1 -0.000024459 0.000000813 -0.000032356 10 1 0.000043054 0.000002352 0.000074366 11 1 0.000043046 -0.000002365 0.000074359 12 1 -0.000024467 -0.000000805 -0.000032361 13 1 -0.000072849 -0.000021291 -0.000108751 14 1 -0.000072850 0.000021319 -0.000108743 15 16 0.001400356 0.000000484 0.002358819 16 8 0.001452167 -0.000000676 0.001436177 17 8 0.000364623 -0.000000404 0.000659339 18 1 -0.000075125 0.000010791 -0.000146222 19 1 -0.000075119 -0.000010753 -0.000146217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358819 RMS 0.000591606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997196 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12940 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744630 0.744328 -0.752007 2 6 0 -0.744544 -0.744079 -0.752216 3 6 0 -1.874269 -1.416336 -0.087897 4 6 0 -2.889100 -0.729174 0.470471 5 6 0 -2.889195 0.728832 0.470656 6 6 0 -1.874450 1.416268 -0.087530 7 6 0 0.231504 1.475695 -1.318399 8 6 0 0.231655 -1.475175 -1.318845 9 1 0 -1.852981 -2.506448 -0.080455 10 1 0 -3.731591 -1.229586 0.946315 11 1 0 -3.731756 1.229013 0.946620 12 1 0 -1.853305 2.506381 -0.079812 13 1 0 1.061345 1.063341 -1.876275 14 1 0 1.061427 -1.062571 -1.876639 15 16 0 1.932523 -0.000013 0.559078 16 8 0 1.461707 -0.000326 1.881415 17 8 0 3.131844 0.000042 -0.175153 18 1 0 0.245095 -2.556080 -1.300754 19 1 0 0.244820 2.556596 -1.300004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832605 2.437991 1.346792 7 C 1.344818 2.490107 3.783155 4.218965 3.673865 8 C 2.490107 1.344818 2.440002 3.673864 4.218965 9 H 3.499567 2.187656 1.090345 2.129733 3.441583 10 H 3.962647 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184326 1.089326 12 H 2.187656 3.499567 3.922782 3.441583 2.129733 13 H 2.151114 2.791328 4.238504 4.932173 4.607249 14 H 2.791330 2.151115 3.455873 4.607248 4.932172 15 S 3.072481 3.072429 4.112933 4.877251 4.877294 16 O 3.515301 3.515214 4.124562 4.631576 4.631659 17 O 3.989207 3.989124 5.203356 6.099209 6.099272 18 H 3.489036 2.136265 2.694762 4.037078 4.873634 19 H 2.136264 3.489035 4.663038 4.873634 4.037079 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950870 0.000000 9 H 3.922782 4.662086 2.634927 0.000000 10 H 3.393870 5.305997 4.571497 2.492751 0.000000 11 H 2.134038 4.571498 5.305996 4.305618 2.458599 12 H 1.090345 2.634927 4.662087 5.012829 4.305618 13 H 3.455872 1.081617 2.728219 4.945873 6.016375 14 H 4.238505 2.728222 1.081618 3.715486 5.565068 15 S 4.113028 2.931911 2.931834 4.584895 5.808958 16 O 4.124733 3.732405 3.732275 4.595295 5.418103 17 O 5.203495 3.449136 3.448971 5.580318 7.062324 18 H 4.663039 4.031836 1.081139 2.427657 4.756358 19 H 2.694762 1.081139 4.031837 5.614488 5.932366 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565069 3.715485 0.000000 14 H 6.016373 4.945874 2.125912 0.000000 15 S 5.809023 4.585051 2.796537 2.796526 0.000000 16 O 5.418226 4.595574 3.925801 3.925756 1.403653 17 O 7.062418 5.580550 2.882948 2.882851 1.406224 18 H 5.932366 5.614490 3.754690 1.796833 3.583276 19 H 4.756359 2.427657 1.796833 3.754693 3.583403 16 17 18 19 16 O 0.000000 17 O 2.649307 0.000000 18 H 4.258899 4.016723 0.000000 19 H 4.259118 4.016985 5.112676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112898 0.6418974 0.6261006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8910789595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941182393922E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515799 0.000007379 -0.000749917 2 6 -0.000515787 -0.000007185 -0.000749913 3 6 -0.000237176 0.000007406 -0.000261395 4 6 0.000147077 -0.000011633 0.000374518 5 6 0.000147044 0.000011568 0.000374504 6 6 -0.000237219 -0.000007329 -0.000261413 7 6 -0.000762147 -0.000065375 -0.001225386 8 6 -0.000762149 0.000065691 -0.001225357 9 1 -0.000023925 0.000001078 -0.000031947 10 1 0.000041877 0.000002376 0.000068553 11 1 0.000041870 -0.000002388 0.000068549 12 1 -0.000023932 -0.000001070 -0.000031950 13 1 -0.000067658 -0.000017376 -0.000101337 14 1 -0.000067656 0.000017403 -0.000101326 15 16 0.001245705 0.000000504 0.002156868 16 8 0.001396673 -0.000000672 0.001340618 17 8 0.000329206 -0.000000411 0.000614627 18 1 -0.000068002 0.000008718 -0.000129148 19 1 -0.000068001 -0.000008684 -0.000129149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156868 RMS 0.000545006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248495 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37370 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749967 0.744340 -0.759844 2 6 0 -0.749881 -0.744089 -0.760053 3 6 0 -1.876631 -1.416391 -0.090716 4 6 0 -2.887681 -0.729194 0.474409 5 6 0 -2.887777 0.728851 0.474594 6 6 0 -1.876812 1.416324 -0.090349 7 6 0 0.223650 1.475086 -1.331084 8 6 0 0.223801 -1.474563 -1.331530 9 1 0 -1.855916 -2.506514 -0.084519 10 1 0 -3.727323 -1.229561 0.955302 11 1 0 -3.727488 1.228987 0.955607 12 1 0 -1.856241 2.506448 -0.083876 13 1 0 1.053102 1.061042 -1.888223 14 1 0 1.053184 -1.060269 -1.888585 15 16 0 1.937307 -0.000011 0.567407 16 8 0 1.472737 -0.000331 1.891966 17 8 0 3.134376 0.000039 -0.170386 18 1 0 0.236823 -2.555433 -1.316387 19 1 0 0.236547 2.555953 -1.315637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832716 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218890 3.674005 8 C 2.489694 1.344706 2.440249 3.674005 4.218890 9 H 3.499605 2.187647 1.090337 2.129743 3.441646 10 H 3.962659 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499605 3.922898 3.441646 2.129743 13 H 2.150487 2.789626 4.236985 4.931201 4.606927 14 H 2.789628 2.150488 3.455861 4.606926 4.931200 15 S 3.088219 3.088169 4.121333 4.880663 4.880706 16 O 3.539356 3.539267 4.141801 4.642623 4.642707 17 O 3.998695 3.998611 5.207957 6.100222 6.100286 18 H 3.488838 2.136366 2.695621 4.037898 4.874141 19 H 2.136365 3.488838 4.663204 4.874141 4.037898 6 7 8 9 10 6 C 0.000000 7 C 2.440249 0.000000 8 C 3.782900 2.949649 0.000000 9 H 3.922898 4.661722 2.635371 0.000000 10 H 3.393890 5.305927 4.571762 2.492789 0.000000 11 H 2.134038 4.571762 5.305927 4.305648 2.458548 12 H 1.090337 2.635371 4.661723 5.012962 4.305648 13 H 3.455861 1.081585 2.725241 4.944005 6.015394 14 H 4.236985 2.725244 1.081586 3.716066 5.565034 15 S 4.121427 2.952423 2.952350 4.593050 5.809500 16 O 4.141976 3.758341 3.758207 4.611656 5.424847 17 O 5.208098 3.463425 3.463258 5.585087 7.061303 18 H 4.663204 4.030567 1.081054 2.428878 4.757411 19 H 2.695621 1.081054 4.030567 5.614501 5.932921 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716065 0.000000 14 H 6.015392 4.944006 2.121311 0.000000 15 S 5.809565 4.593203 2.817405 2.817395 0.000000 16 O 5.424973 4.611939 3.948726 3.948678 1.403667 17 O 7.061399 5.585323 2.899723 2.899624 1.406170 18 H 5.932920 5.614502 3.751293 1.797045 3.601459 19 H 4.757411 2.428878 1.797046 3.751296 3.601581 16 17 18 19 16 O 0.000000 17 O 2.648460 0.000000 18 H 4.283638 4.029834 0.000000 19 H 4.283861 4.030100 5.111385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997076 0.6388858 0.6248695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5834958836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965602227211E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483167 0.000006492 -0.000700349 2 6 -0.000483143 -0.000006304 -0.000700326 3 6 -0.000225021 0.000009085 -0.000249757 4 6 0.000141637 -0.000011862 0.000341214 5 6 0.000141608 0.000011809 0.000341207 6 6 -0.000225067 -0.000009010 -0.000249771 7 6 -0.000702139 -0.000053677 -0.001115288 8 6 -0.000702107 0.000053975 -0.001115227 9 1 -0.000023006 0.000001289 -0.000030721 10 1 0.000040172 0.000002369 0.000062600 11 1 0.000040169 -0.000002379 0.000062601 12 1 -0.000023008 -0.000001281 -0.000030721 13 1 -0.000063143 -0.000014126 -0.000094700 14 1 -0.000063143 0.000014151 -0.000094694 15 16 0.001122869 0.000000521 0.001986796 16 8 0.001336296 -0.000000672 0.001251354 17 8 0.000294358 -0.000000412 0.000565682 18 1 -0.000062081 0.000007033 -0.000114945 19 1 -0.000062085 -0.000007002 -0.000114954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986796 RMS 0.000503805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517423 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61800 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755355 0.744349 -0.767741 2 6 0 -0.755269 -0.744096 -0.767950 3 6 0 -1.879028 -1.416438 -0.093615 4 6 0 -2.886234 -0.729212 0.478280 5 6 0 -2.886330 0.728868 0.478465 6 6 0 -1.879210 1.416372 -0.093249 7 6 0 0.215813 1.474552 -1.343589 8 6 0 0.215964 -1.474026 -1.344034 9 1 0 -1.858930 -2.506571 -0.088703 10 1 0 -3.722992 -1.229540 0.964206 11 1 0 -3.723158 1.228963 0.964511 12 1 0 -1.859256 2.506507 -0.088061 13 1 0 1.044765 1.058998 -1.900288 14 1 0 1.044848 -1.058221 -1.900649 15 16 0 1.942001 -0.000009 0.575714 16 8 0 1.484107 -0.000337 1.902633 17 8 0 3.136812 0.000035 -0.165675 18 1 0 0.228629 -2.554855 -1.331477 19 1 0 0.228352 2.555379 -1.330728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874822 2.468669 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344605 2.489329 3.782674 4.218825 3.674128 8 C 2.489330 1.344606 2.440462 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441700 10 H 3.962670 3.470361 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393905 2.184333 1.089319 12 H 2.187639 3.499636 3.922999 3.441700 2.129749 13 H 2.149906 2.788092 4.235613 4.930318 4.606621 14 H 2.788094 2.149907 3.455827 4.606621 4.930317 15 S 3.103976 3.103927 4.129714 4.883962 4.884005 16 O 3.563797 3.563706 4.159450 4.654022 4.654107 17 O 4.008173 4.008087 5.212508 6.101112 6.101177 18 H 3.488663 2.136461 2.696389 4.038634 4.874597 19 H 2.136460 3.488662 4.663350 4.874597 4.038634 6 7 8 9 10 6 C 0.000000 7 C 2.440462 0.000000 8 C 3.782674 2.948578 0.000000 9 H 3.922999 4.661399 2.635753 0.000000 10 H 3.393905 5.305867 4.571994 2.492821 0.000000 11 H 2.134039 4.571994 5.305866 4.305674 2.458503 12 H 1.090330 2.635752 4.661400 5.013078 4.305673 13 H 3.455827 1.081555 2.722598 4.942324 6.014503 14 H 4.235613 2.722601 1.081555 3.716556 5.564984 15 S 4.129806 2.972841 2.972770 4.601237 5.809890 16 O 4.159629 3.784419 3.784282 4.628448 5.431893 17 O 5.212651 3.477631 3.477461 5.589852 7.060128 18 H 4.663350 4.029446 1.080976 2.429963 4.758354 19 H 2.696388 1.080976 4.029446 5.614509 5.933419 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716556 0.000000 14 H 6.014502 4.942325 2.117219 0.000000 15 S 5.809953 4.601388 2.838506 2.838497 0.000000 16 O 5.432022 4.628737 3.972081 3.972030 1.403703 17 O 7.060225 5.590091 2.916667 2.916565 1.406141 18 H 5.933419 5.614510 3.748274 1.797243 3.619428 19 H 4.758354 2.429963 1.797243 3.748277 3.619547 16 17 18 19 16 O 0.000000 17 O 2.647515 0.000000 18 H 4.308278 4.042782 0.000000 19 H 4.308507 4.043052 5.110233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882507 0.6358838 0.6236198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2766392447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988206390025E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451686 0.000005880 -0.000651840 2 6 -0.000451660 -0.000005694 -0.000651818 3 6 -0.000212030 0.000010264 -0.000235654 4 6 0.000133752 -0.000011818 0.000307971 5 6 0.000133724 0.000011770 0.000307967 6 6 -0.000212072 -0.000010188 -0.000235661 7 6 -0.000650095 -0.000044030 -0.001019797 8 6 -0.000650045 0.000044310 -0.001019710 9 1 -0.000021811 0.000001432 -0.000028949 10 1 0.000038083 0.000002331 0.000056731 11 1 0.000038078 -0.000002341 0.000056727 12 1 -0.000021819 -0.000001424 -0.000028953 13 1 -0.000059247 -0.000011471 -0.000088800 14 1 -0.000059237 0.000011496 -0.000088782 15 16 0.001025560 0.000000544 0.001842847 16 8 0.001273978 -0.000000672 0.001168818 17 8 0.000260747 -0.000000417 0.000515088 18 1 -0.000057108 0.000005687 -0.000103090 19 1 -0.000057111 -0.000005659 -0.000103096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842847 RMS 0.000467297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771703 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86230 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760775 0.744356 -0.775657 2 6 0 -0.760689 -0.744101 -0.775866 3 6 0 -1.881445 -1.416477 -0.096558 4 6 0 -2.884788 -0.729228 0.482044 5 6 0 -2.884884 0.728884 0.482228 6 6 0 -1.881627 1.416412 -0.096191 7 6 0 0.207975 1.474088 -1.355946 8 6 0 0.208127 -1.473558 -1.356389 9 1 0 -1.861983 -2.506621 -0.092926 10 1 0 -3.718652 -1.229521 0.972945 11 1 0 -3.718819 1.228942 0.973250 12 1 0 -1.862310 2.506557 -0.092284 13 1 0 1.036315 1.057180 -1.912488 14 1 0 1.036399 -1.056400 -1.912846 15 16 0 1.946653 -0.000006 0.584034 16 8 0 1.495768 -0.000344 1.913402 17 8 0 3.139131 0.000031 -0.161076 18 1 0 0.220475 -2.554342 -1.346119 19 1 0 0.220198 2.554870 -1.345371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472971 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472971 2.527108 2.832889 2.438125 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674233 8 C 2.489009 1.344515 2.440645 3.674233 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.149367 2.786710 4.234372 4.929511 4.606327 14 H 2.786711 2.149368 3.455774 4.606327 4.929511 15 S 3.119776 3.119728 4.138106 4.887226 4.887268 16 O 3.588538 3.588445 4.177432 4.665761 4.665849 17 O 4.017587 4.017499 5.216977 6.101887 6.101953 18 H 3.488508 2.136550 2.697074 4.039292 4.875005 19 H 2.136549 3.488508 4.663479 4.875005 4.039292 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947646 0.000000 9 H 3.923083 4.661114 2.636079 0.000000 10 H 3.393917 5.305811 4.572193 2.492847 0.000000 11 H 2.134038 4.572194 5.305811 4.305694 2.458463 12 H 1.090323 2.636079 4.661115 5.013178 4.305694 13 H 3.455774 1.081526 2.720253 4.940811 6.013688 14 H 4.234373 2.720256 1.081527 3.716971 5.564915 15 S 4.138197 2.993238 2.993170 4.609457 5.810218 16 O 4.177614 3.810642 3.810501 4.645564 5.439256 17 O 5.217122 3.491738 3.491565 5.594559 7.058824 18 H 4.663479 4.028461 1.080903 2.430926 4.759195 19 H 2.697074 1.080903 4.028461 5.614515 5.933864 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716970 0.000000 14 H 6.013687 4.940812 2.113580 0.000000 15 S 5.810281 4.609605 2.859892 2.859884 0.000000 16 O 5.439388 4.645860 3.995860 3.995804 1.403752 17 O 7.058923 5.594803 2.933743 2.933637 1.406127 18 H 5.933864 5.614516 3.745592 1.797426 3.637280 19 H 4.759195 2.430926 1.797427 3.745595 3.637395 16 17 18 19 16 O 0.000000 17 O 2.646527 0.000000 18 H 4.332869 4.055577 0.000000 19 H 4.333105 4.055851 5.109212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769232 0.6328884 0.6223487 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9705527090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100918042136E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421848 0.000005499 -0.000605477 2 6 -0.000421824 -0.000005318 -0.000605453 3 6 -0.000198780 0.000011000 -0.000220386 4 6 0.000124210 -0.000011544 0.000275809 5 6 0.000124187 0.000011498 0.000275812 6 6 -0.000198825 -0.000010925 -0.000220399 7 6 -0.000604811 -0.000036244 -0.000936716 8 6 -0.000604730 0.000036509 -0.000936592 9 1 -0.000020444 0.000001506 -0.000026876 10 1 0.000035738 0.000002267 0.000051099 11 1 0.000035733 -0.000002278 0.000051098 12 1 -0.000020455 -0.000001498 -0.000026877 13 1 -0.000055879 -0.000009317 -0.000083530 14 1 -0.000055869 0.000009344 -0.000083512 15 16 0.000948254 0.000000576 0.001720031 16 8 0.001212234 -0.000000669 0.001093112 17 8 0.000228883 -0.000000431 0.000465115 18 1 -0.000052881 0.000004624 -0.000093123 19 1 -0.000052893 -0.000004599 -0.000093138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720031 RMS 0.000434920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993133 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10660 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766214 0.744362 -0.783559 2 6 0 -0.766127 -0.744104 -0.783767 3 6 0 -1.883868 -1.416509 -0.099512 4 6 0 -2.883367 -0.729242 0.485667 5 6 0 -2.883464 0.728897 0.485851 6 6 0 -1.884052 1.416445 -0.099146 7 6 0 0.200123 1.473685 -1.368178 8 6 0 0.200276 -1.473152 -1.368619 9 1 0 -1.865040 -2.506661 -0.097119 10 1 0 -3.714348 -1.229504 0.981455 11 1 0 -3.714515 1.228923 0.981760 12 1 0 -1.865368 2.506599 -0.096477 13 1 0 1.027738 1.055563 -1.924836 14 1 0 1.027824 -1.054779 -1.925190 15 16 0 1.951302 -0.000003 0.592394 16 8 0 1.507682 -0.000350 1.924262 17 8 0 3.141319 0.000027 -0.156633 18 1 0 0.212336 -2.553888 -1.360385 19 1 0 0.212057 2.554421 -1.359640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472983 2.527139 2.832954 2.438156 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674321 8 C 2.488728 1.344433 2.440799 3.674321 4.218712 9 H 3.499681 2.187625 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.148865 2.785461 4.233249 4.928771 4.606041 14 H 2.785463 2.148866 3.455705 4.606041 4.928771 15 S 3.135637 3.135591 4.146536 4.890522 4.890563 16 O 3.613515 3.613419 4.195686 4.677836 4.677925 17 O 4.026895 4.026806 5.221336 6.102559 6.102626 18 H 3.488373 2.136633 2.697686 4.039879 4.875371 19 H 2.136632 3.488372 4.663594 4.875371 4.039879 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946838 0.000000 9 H 3.923153 4.660863 2.636358 0.000000 10 H 3.393925 5.305760 4.572363 2.492869 0.000000 11 H 2.134038 4.572363 5.305760 4.305709 2.458427 12 H 1.090317 2.636358 4.660864 5.013260 4.305709 13 H 3.455705 1.081499 2.718174 4.939449 6.012939 14 H 4.233250 2.718177 1.081500 3.717320 5.564828 15 S 4.146624 3.013674 3.013608 4.617708 5.810562 16 O 4.195872 3.837011 3.836863 4.662920 5.446953 17 O 5.221484 3.505730 3.505553 5.599166 7.057419 18 H 4.663595 4.027600 1.080835 2.431782 4.759944 19 H 2.697686 1.080835 4.027600 5.614521 5.934263 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717319 0.000000 14 H 6.012939 4.939450 2.110342 0.000000 15 S 5.810624 4.617853 2.881603 2.881596 0.000000 16 O 5.447088 4.663223 4.020056 4.019996 1.403806 17 O 7.057520 5.599414 2.950919 2.950809 1.406123 18 H 5.934263 5.614521 3.743210 1.797597 3.655090 19 H 4.759944 2.431782 1.797597 3.743213 3.655201 16 17 18 19 16 O 0.000000 17 O 2.645542 0.000000 18 H 4.357451 4.068224 0.000000 19 H 4.357696 4.068505 5.108309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657299 0.6298968 0.6210537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6652701934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102869425960E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394011 0.000005275 -0.000562008 2 6 -0.000393977 -0.000005100 -0.000561969 3 6 -0.000185781 0.000011366 -0.000205044 4 6 0.000113748 -0.000011090 0.000245529 5 6 0.000113724 0.000011051 0.000245533 6 6 -0.000185831 -0.000011296 -0.000205057 7 6 -0.000565250 -0.000030035 -0.000864171 8 6 -0.000565145 0.000030288 -0.000864027 9 1 -0.000019014 0.000001521 -0.000024691 10 1 0.000033261 0.000002185 0.000045829 11 1 0.000033258 -0.000002194 0.000045830 12 1 -0.000019021 -0.000001514 -0.000024691 13 1 -0.000052960 -0.000007575 -0.000078800 14 1 -0.000052949 0.000007599 -0.000078782 15 16 0.000886164 0.000000609 0.001614105 16 8 0.001153017 -0.000000674 0.001024251 17 8 0.000199291 -0.000000440 0.000417533 18 1 -0.000049256 0.000003784 -0.000084677 19 1 -0.000049268 -0.000003761 -0.000084694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614105 RMS 0.000406207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004167279 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35091 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771660 0.744366 -0.791420 2 6 0 -0.771572 -0.744106 -0.791627 3 6 0 -1.886290 -1.416535 -0.102457 4 6 0 -2.881992 -0.729254 0.489126 5 6 0 -2.882090 0.728909 0.489311 6 6 0 -1.886474 1.416472 -0.102091 7 6 0 0.192246 1.473337 -1.380302 8 6 0 0.192402 -1.472800 -1.380741 9 1 0 -1.868076 -2.506694 -0.101236 10 1 0 -3.710119 -1.229488 0.989688 11 1 0 -3.710286 1.228906 0.989992 12 1 0 -1.868406 2.506633 -0.100594 13 1 0 1.019023 1.054123 -1.937336 14 1 0 1.019110 -1.053335 -1.937687 15 16 0 1.955979 0.000000 0.600814 16 8 0 1.519822 -0.000358 1.935201 17 8 0 3.143364 0.000022 -0.152375 18 1 0 0.204193 -2.553489 -1.374333 19 1 0 0.203911 2.554025 -1.373591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472995 0.000000 4 C 2.874867 2.468689 1.346754 0.000000 5 C 2.468689 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488482 1.344358 2.440930 3.674393 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129752 13 H 2.148399 2.784332 4.232231 4.928090 4.605763 14 H 2.784334 2.148400 3.455624 4.605764 4.928090 15 S 3.151573 3.151527 4.155021 4.893900 4.893940 16 O 3.638676 3.638577 4.214167 4.690244 4.690336 17 O 4.036067 4.035976 5.225567 6.103138 6.103207 18 H 3.488255 2.136710 2.698232 4.040403 4.875699 19 H 2.136710 3.488254 4.663697 4.875699 4.040403 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946138 0.000000 9 H 3.923208 4.660642 2.636596 0.000000 10 H 3.393930 5.305711 4.572505 2.492888 0.000000 11 H 2.134037 4.572505 5.305711 4.305720 2.458394 12 H 1.090312 2.636596 4.660643 5.013326 4.305720 13 H 3.455624 1.081474 2.716329 4.938220 6.012248 14 H 4.232232 2.716332 1.081474 3.717614 5.564725 15 S 4.155107 3.034188 3.034124 4.625991 5.810984 16 O 4.214358 3.863522 3.863368 4.680454 5.455001 17 O 5.225719 3.519597 3.519413 5.603639 7.055936 18 H 4.663698 4.026848 1.080772 2.432543 4.760610 19 H 2.698232 1.080771 4.026848 5.614525 5.934618 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564725 3.717613 0.000000 14 H 6.012248 4.938222 2.107459 0.000000 15 S 5.811044 4.626132 2.903665 2.903658 0.000000 16 O 5.455139 4.680764 4.044661 4.044594 1.403860 17 O 7.056039 5.603893 2.968172 2.968056 1.406121 18 H 5.934618 5.614526 3.741094 1.797754 3.672910 19 H 4.760610 2.432543 1.797754 3.741097 3.673018 16 17 18 19 16 O 0.000000 17 O 2.644592 0.000000 18 H 4.382051 4.080726 0.000000 19 H 4.382305 4.081015 5.107514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546768 0.6269068 0.6197322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3608318558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104690436979E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368422 0.000005166 -0.000521974 2 6 -0.000368381 -0.000004997 -0.000521928 3 6 -0.000173406 0.000011451 -0.000190317 4 6 0.000102955 -0.000010507 0.000217615 5 6 0.000102932 0.000010474 0.000217619 6 6 -0.000173456 -0.000011385 -0.000190330 7 6 -0.000530535 -0.000025116 -0.000800572 8 6 -0.000530413 0.000025356 -0.000800411 9 1 -0.000017593 0.000001492 -0.000022541 10 1 0.000030771 0.000002088 0.000041010 11 1 0.000030768 -0.000002096 0.000041011 12 1 -0.000017600 -0.000001486 -0.000022543 13 1 -0.000050424 -0.000006162 -0.000074529 14 1 -0.000050412 0.000006185 -0.000074510 15 16 0.000835498 0.000000645 0.001521760 16 8 0.001097705 -0.000000680 0.000961976 17 8 0.000172262 -0.000000450 0.000373616 18 1 -0.000046118 0.000003119 -0.000077467 19 1 -0.000046133 -0.000003097 -0.000077486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521760 RMS 0.000380763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004295906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59521 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777105 0.744368 -0.799223 2 6 0 -0.777017 -0.744106 -0.799429 3 6 0 -1.888705 -1.416554 -0.105377 4 6 0 -2.880681 -0.729265 0.492407 5 6 0 -2.880779 0.728919 0.492591 6 6 0 -1.888890 1.416493 -0.105011 7 6 0 0.184341 1.473037 -1.392330 8 6 0 0.184498 -1.472497 -1.392767 9 1 0 -1.871074 -2.506719 -0.105245 10 1 0 -3.705992 -1.229474 0.997612 11 1 0 -3.706160 1.228890 0.997917 12 1 0 -1.871405 2.506659 -0.104603 13 1 0 1.010165 1.052841 -1.949989 14 1 0 1.010256 -1.052049 -1.950336 15 16 0 1.960704 0.000004 0.609304 16 8 0 1.532169 -0.000366 1.946213 17 8 0 3.145263 0.000017 -0.148321 18 1 0 0.196033 -2.553137 -1.388002 19 1 0 0.195749 2.553677 -1.387264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499705 3.923252 3.441840 2.129750 13 H 2.147965 2.783312 4.231307 4.927462 4.605493 14 H 2.783314 2.147966 3.455534 4.605494 4.927463 15 S 3.167590 3.167546 4.163576 4.897399 4.897438 16 O 3.663986 3.663883 4.232847 4.702988 4.703082 17 O 4.045084 4.044989 5.229661 6.103637 6.103707 18 H 3.488151 2.136782 2.698719 4.040869 4.875992 19 H 2.136782 3.488151 4.663789 4.875992 4.040869 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945534 0.000000 9 H 3.923252 4.660448 2.636798 0.000000 10 H 3.393932 5.305665 4.572623 2.492904 0.000000 11 H 2.134037 4.572623 5.305665 4.305726 2.458364 12 H 1.090307 2.636798 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714692 4.937113 6.011610 14 H 4.231308 2.714695 1.081451 3.717860 5.564609 15 S 4.163660 3.054805 3.054743 4.634303 5.811527 16 O 4.233043 3.890170 3.890009 4.698121 5.463413 17 O 5.229816 3.533328 3.533139 5.607960 7.054396 18 H 4.663789 4.026194 1.080712 2.433219 4.761202 19 H 2.698719 1.080712 4.026193 5.614529 5.934935 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717860 0.000000 14 H 6.011610 4.937114 2.104890 0.000000 15 S 5.811586 4.634441 2.926084 2.926077 0.000000 16 O 5.463554 4.698439 4.069658 4.069585 1.403912 17 O 7.054501 5.608219 2.985480 2.985357 1.406120 18 H 5.934935 5.614530 3.739213 1.797899 3.690776 19 H 4.761202 2.433219 1.797900 3.739216 3.690881 16 17 18 19 16 O 0.000000 17 O 2.643698 0.000000 18 H 4.406687 4.093087 0.000000 19 H 4.406952 4.093385 5.106814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437713 0.6239168 0.6183823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0572947622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106395453412E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345184 0.000005129 -0.000485621 2 6 -0.000345141 -0.000004967 -0.000485570 3 6 -0.000161942 0.000011330 -0.000176699 4 6 0.000092325 -0.000009841 0.000192362 5 6 0.000092302 0.000009813 0.000192366 6 6 -0.000161993 -0.000011267 -0.000176713 7 6 -0.000499968 -0.000021228 -0.000744635 8 6 -0.000499831 0.000021455 -0.000744458 9 1 -0.000016242 0.000001435 -0.000020523 10 1 0.000028358 0.000001983 0.000036680 11 1 0.000028356 -0.000001990 0.000036681 12 1 -0.000016249 -0.000001429 -0.000020524 13 1 -0.000048203 -0.000005017 -0.000070643 14 1 -0.000048190 0.000005040 -0.000070623 15 16 0.000793311 0.000000684 0.001440415 16 8 0.001047106 -0.000000690 0.000905931 17 8 0.000147956 -0.000000461 0.000334130 18 1 -0.000043378 0.000002592 -0.000071267 19 1 -0.000043395 -0.000002572 -0.000071288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440415 RMS 0.000358233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83951 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782545 0.744369 -0.806956 2 6 0 -0.782456 -0.744104 -0.807162 3 6 0 -1.891111 -1.416569 -0.108264 4 6 0 -2.879445 -0.729275 0.495500 5 6 0 -2.879543 0.728928 0.495684 6 6 0 -1.891297 1.416509 -0.107899 7 6 0 0.176404 1.472779 -1.404267 8 6 0 0.176563 -1.472235 -1.404700 9 1 0 -1.874023 -2.506737 -0.109129 10 1 0 -3.701987 -1.229461 1.005212 11 1 0 -3.702156 1.228875 1.005517 12 1 0 -1.874355 2.506679 -0.108487 13 1 0 1.001167 1.051698 -1.962785 14 1 0 1.001260 -1.050902 -1.963128 15 16 0 1.965489 0.000009 0.617867 16 8 0 1.544712 -0.000374 1.957287 17 8 0 3.147014 0.000011 -0.144473 18 1 0 0.187853 -2.552828 -1.401423 19 1 0 0.187565 2.553372 -1.400689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488075 3.781875 4.218574 3.674499 8 C 2.488076 1.344226 2.441131 3.674498 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393931 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.147562 2.782388 4.230469 4.926884 4.605232 14 H 2.782390 2.147563 3.455437 4.605233 4.926884 15 S 3.183690 3.183648 4.172209 4.901042 4.901080 16 O 3.689419 3.689312 4.251705 4.716067 4.716164 17 O 4.053934 4.053837 5.233614 6.104067 6.104139 18 H 3.488061 2.136850 2.699154 4.041284 4.876254 19 H 2.136849 3.488061 4.663871 4.876254 4.041284 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945014 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393932 5.305621 4.572720 2.492918 0.000000 11 H 2.134037 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636969 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713239 4.936114 6.011020 14 H 4.230470 2.713242 1.081428 3.718067 5.564482 15 S 4.172290 3.075533 3.075473 4.642645 5.812222 16 O 4.251906 3.916950 3.916780 4.715897 5.472199 17 O 5.233773 3.546921 3.546725 5.612116 7.052815 18 H 4.663871 4.025624 1.080657 2.433820 4.761727 19 H 2.699154 1.080656 4.025624 5.614533 5.935217 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718066 0.000000 14 H 6.011020 4.936116 2.102601 0.000000 15 S 5.812279 4.642778 2.948853 2.948845 0.000000 16 O 5.472344 4.716223 4.095029 4.094949 1.403959 17 O 7.052922 5.612381 3.002826 3.002696 1.406116 18 H 5.935217 5.614534 3.737541 1.798033 3.708705 19 H 4.761727 2.433820 1.798034 3.737544 3.708807 16 17 18 19 16 O 0.000000 17 O 2.642871 0.000000 18 H 4.431367 4.105306 0.000000 19 H 4.431645 4.105614 5.106200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330210 0.6209260 0.6170023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7547356796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997588955E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324303 0.000005138 -0.000452984 2 6 -0.000324258 -0.000004981 -0.000452929 3 6 -0.000151563 0.000011072 -0.000164444 4 6 0.000082227 -0.000009160 0.000169873 5 6 0.000082206 0.000009136 0.000169878 6 6 -0.000151615 -0.000011011 -0.000164460 7 6 -0.000472945 -0.000018168 -0.000695316 8 6 -0.000472794 0.000018384 -0.000695125 9 1 -0.000015002 0.000001361 -0.000018699 10 1 0.000026081 0.000001875 0.000032839 11 1 0.000026080 -0.000001882 0.000032840 12 1 -0.000015009 -0.000001356 -0.000018701 13 1 -0.000046252 -0.000004085 -0.000067082 14 1 -0.000046237 0.000004107 -0.000067061 15 16 0.000757409 0.000000729 0.001368201 16 8 0.001001549 -0.000000703 0.000855596 17 8 0.000126382 -0.000000475 0.000299379 18 1 -0.000040969 0.000002168 -0.000065893 19 1 -0.000040987 -0.000002149 -0.000065915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368201 RMS 0.000338297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004438925 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08381 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787978 0.744369 -0.814613 2 6 0 -0.787888 -0.744101 -0.814818 3 6 0 -1.893508 -1.416580 -0.111117 4 6 0 -2.878291 -0.729283 0.498405 5 6 0 -2.878389 0.728936 0.498590 6 6 0 -1.893694 1.416520 -0.110752 7 6 0 0.168436 1.472558 -1.416114 8 6 0 0.168598 -1.472009 -1.416544 9 1 0 -1.876921 -2.506750 -0.112884 10 1 0 -3.698117 -1.229449 1.012484 11 1 0 -3.698286 1.228862 1.012789 12 1 0 -1.877255 2.506692 -0.112243 13 1 0 0.992033 1.050680 -1.975711 14 1 0 0.992129 -1.049880 -1.976049 15 16 0 1.970338 0.000014 0.626501 16 8 0 1.557445 -0.000384 1.968416 17 8 0 3.148620 0.000005 -0.140829 18 1 0 0.179650 -2.552556 -1.414613 19 1 0 0.179359 2.553105 -1.413884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527212 2.833100 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218535 3.674535 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499713 3.923306 3.441875 2.129743 13 H 2.147187 2.781552 4.229708 4.926350 4.604981 14 H 2.781554 2.147189 3.455335 4.604982 4.926351 15 S 3.199872 3.199831 4.180923 4.904843 4.904880 16 O 3.714958 3.714848 4.270731 4.729480 4.729579 17 O 4.062619 4.062518 5.237428 6.104436 6.104510 18 H 3.487982 2.136912 2.699542 4.041654 4.876489 19 H 2.136911 3.487981 4.663944 4.876489 4.041654 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944567 0.000000 9 H 3.923306 4.660127 2.637113 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134037 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305729 13 H 3.455334 1.081407 2.711950 4.935213 6.010475 14 H 4.229709 2.711953 1.081408 3.718239 5.564349 15 S 4.181002 3.096370 3.096312 4.651016 5.813084 16 O 4.270939 3.943849 3.943669 4.733767 5.481363 17 O 5.237591 3.560374 3.560169 5.616108 7.051206 18 H 4.663944 4.025129 1.080605 2.434354 4.762194 19 H 2.699542 1.080604 4.025129 5.614536 5.935469 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718238 0.000000 14 H 6.010475 4.935215 2.100560 0.000000 15 S 5.813139 4.651145 2.971950 2.971942 0.000000 16 O 5.481512 4.734103 4.120748 4.120659 1.404000 17 O 7.051316 5.616380 3.020195 3.020057 1.406110 18 H 5.935469 5.614536 3.736055 1.798156 3.726703 19 H 4.762194 2.434354 1.798157 3.736057 3.726802 16 17 18 19 16 O 0.000000 17 O 2.642112 0.000000 18 H 4.456095 4.117387 0.000000 19 H 4.456386 4.117706 5.105660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224337 0.6179340 0.6155911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4532462939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508673506E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305697 0.000005171 -0.000423934 2 6 -0.000305650 -0.000005021 -0.000423874 3 6 -0.000142328 0.000010734 -0.000153634 4 6 0.000072895 -0.000008493 0.000150081 5 6 0.000072875 0.000008474 0.000150086 6 6 -0.000142381 -0.000010675 -0.000153653 7 6 -0.000448978 -0.000015761 -0.000651719 8 6 -0.000448814 0.000015966 -0.000651515 9 1 -0.000013892 0.000001283 -0.000017091 10 1 0.000023984 0.000001770 0.000029471 11 1 0.000023982 -0.000001776 0.000029472 12 1 -0.000013899 -0.000001277 -0.000017093 13 1 -0.000044523 -0.000003328 -0.000063801 14 1 -0.000044506 0.000003349 -0.000063779 15 16 0.000726233 0.000000781 0.001303679 16 8 0.000960957 -0.000000720 0.000810438 17 8 0.000107428 -0.000000492 0.000269314 18 1 -0.000038833 0.000001827 -0.000061212 19 1 -0.000038853 -0.000001810 -0.000061236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303679 RMS 0.000320653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004477469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32812 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793403 0.744368 -0.822193 2 6 0 -0.793312 -0.744097 -0.822396 3 6 0 -1.895897 -1.416587 -0.113936 4 6 0 -2.877222 -0.729291 0.501126 5 6 0 -2.877321 0.728943 0.501311 6 6 0 -1.896085 1.416528 -0.113571 7 6 0 0.160441 1.472368 -1.427871 8 6 0 0.160606 -1.471815 -1.428297 9 1 0 -1.879768 -2.506757 -0.116516 10 1 0 -3.694385 -1.229438 1.019435 11 1 0 -3.694555 1.228849 1.019741 12 1 0 -1.880104 2.506701 -0.115875 13 1 0 0.982772 1.049772 -1.988749 14 1 0 0.982871 -1.048968 -1.989082 15 16 0 1.975252 0.000019 0.635201 16 8 0 1.570362 -0.000394 1.979591 17 8 0 3.150089 -0.000002 -0.137377 18 1 0 0.171428 -2.552317 -1.427588 19 1 0 0.171132 2.552870 -1.426865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527220 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441270 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184331 1.089287 12 H 2.187607 3.499711 3.923320 3.441886 2.129738 13 H 2.146840 2.780795 4.229017 4.925860 4.604742 14 H 2.780797 2.146841 3.455231 4.604742 4.925861 15 S 3.216131 3.216091 4.189722 4.908806 4.908841 16 O 3.740594 3.740479 4.289919 4.743222 4.743325 17 O 4.071141 4.071037 5.241110 6.104755 6.104831 18 H 3.487912 2.136969 2.699889 4.041984 4.876699 19 H 2.136969 3.487911 4.664008 4.876699 4.041984 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944183 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 3.455230 1.081388 2.710805 4.934399 6.009972 14 H 4.229019 2.710808 1.081388 3.718381 5.564213 15 S 4.189797 3.117308 3.117252 4.659419 5.814119 16 O 4.290134 3.970856 3.970667 4.751728 5.490903 17 O 5.241278 3.573688 3.573474 5.619940 7.049578 18 H 4.664009 4.024699 1.080556 2.434829 4.762609 19 H 2.699889 1.080555 4.024699 5.614537 5.935694 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564213 3.718381 0.000000 14 H 6.009973 4.934401 2.098740 0.000000 15 S 5.814172 4.659542 2.995348 2.995338 0.000000 16 O 5.491056 4.752075 4.146785 4.146687 1.404037 17 O 7.049691 5.620219 3.037576 3.037429 1.406101 18 H 5.935693 5.614538 3.734732 1.798269 3.744769 19 H 4.762609 2.434829 1.798270 3.734734 3.744864 16 17 18 19 16 O 0.000000 17 O 2.641418 0.000000 18 H 4.480869 4.129331 0.000000 19 H 4.481176 4.129663 5.105186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120164 0.6149411 0.6141479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1529291065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939237362E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289206 0.000005206 -0.000398212 2 6 -0.000289152 -0.000005061 -0.000398141 3 6 -0.000134229 0.000010357 -0.000144239 4 6 0.000064463 -0.000007873 0.000132818 5 6 0.000064442 0.000007860 0.000132823 6 6 -0.000134286 -0.000010302 -0.000144264 7 6 -0.000427641 -0.000013872 -0.000613086 8 6 -0.000427475 0.000014063 -0.000612885 9 1 -0.000012918 0.000001205 -0.000015698 10 1 0.000022093 0.000001671 0.000026539 11 1 0.000022092 -0.000001675 0.000026540 12 1 -0.000012922 -0.000001200 -0.000015699 13 1 -0.000042975 -0.000002712 -0.000060766 14 1 -0.000042957 0.000002730 -0.000060745 15 16 0.000698672 0.000000830 0.001245749 16 8 0.000924994 -0.000000739 0.000769875 17 8 0.000090883 -0.000000506 0.000243637 18 1 -0.000036931 0.000001553 -0.000057112 19 1 -0.000036947 -0.000001536 -0.000057134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245749 RMS 0.000305018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004510464 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57242 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798821 0.744365 -0.829696 2 6 0 -0.798729 -0.744092 -0.829898 3 6 0 -1.898282 -1.416590 -0.116724 4 6 0 -2.876238 -0.729297 0.503671 5 6 0 -2.876337 0.728950 0.503856 6 6 0 -1.898470 1.416532 -0.116360 7 6 0 0.152421 1.472204 -1.439537 8 6 0 0.152589 -1.471648 -1.439959 9 1 0 -1.882570 -2.506761 -0.120033 10 1 0 -3.690790 -1.229428 1.026080 11 1 0 -3.690960 1.228837 1.026386 12 1 0 -1.882907 2.506706 -0.119393 13 1 0 0.973395 1.048961 -2.001878 14 1 0 0.973497 -1.048153 -2.002206 15 16 0 1.980227 0.000026 0.643959 16 8 0 1.583462 -0.000405 1.990803 17 8 0 3.151427 -0.000010 -0.134102 18 1 0 0.163191 -2.552106 -1.440358 19 1 0 0.162890 2.552663 -1.439640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780108 4.228389 4.925409 4.604514 14 H 2.780110 2.146519 3.455127 4.604515 4.925410 15 S 3.232462 3.232424 4.198603 4.912927 4.912960 16 O 3.766320 3.766200 4.309268 4.757286 4.757392 17 O 4.079511 4.079403 5.244670 6.105028 6.105106 18 H 3.487850 2.137023 2.700198 4.042278 4.876887 19 H 2.137022 3.487849 4.664065 4.876887 4.042278 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659876 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134038 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013467 4.305722 13 H 3.455126 1.081369 2.709787 4.933663 6.009509 14 H 4.228391 2.709790 1.081369 3.718498 5.564077 15 S 4.198675 3.138334 3.138280 4.667854 5.815325 16 O 4.309489 3.997960 3.997760 4.769782 5.500810 17 O 5.244842 3.586867 3.586644 5.623622 7.047937 18 H 4.664066 4.024325 1.080510 2.435251 4.762978 19 H 2.700198 1.080510 4.024325 5.614538 5.935894 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564076 3.718498 0.000000 14 H 6.009510 4.933665 2.097114 0.000000 15 S 5.815375 4.667971 3.019012 3.019002 0.000000 16 O 5.500969 4.770140 4.173111 4.173003 1.404069 17 O 7.048053 5.623910 3.054956 3.054799 1.406090 18 H 5.935894 5.614539 3.733554 1.798373 3.762894 19 H 4.762978 2.435252 1.798374 3.733556 3.762985 16 17 18 19 16 O 0.000000 17 O 2.640783 0.000000 18 H 4.505687 4.141142 0.000000 19 H 4.506009 4.141488 5.104769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017751 0.6126727 0.6119478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8538931925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298524016E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274644 0.000005234 -0.000375511 2 6 -0.000274597 -0.000005096 -0.000375446 3 6 -0.000127159 0.000009971 -0.000136127 4 6 0.000056958 -0.000007302 0.000117840 5 6 0.000056939 0.000007293 0.000117842 6 6 -0.000127210 -0.000009915 -0.000136150 7 6 -0.000408543 -0.000012384 -0.000578734 8 6 -0.000408371 0.000012566 -0.000578522 9 1 -0.000012073 0.000001134 -0.000014507 10 1 0.000020406 0.000001578 0.000024004 11 1 0.000020405 -0.000001583 0.000024005 12 1 -0.000012080 -0.000001129 -0.000014508 13 1 -0.000041577 -0.000002213 -0.000057951 14 1 -0.000041559 0.000002232 -0.000057928 15 16 0.000673954 0.000000894 0.001193528 16 8 0.000893128 -0.000000765 0.000733350 17 8 0.000076495 -0.000000529 0.000221868 18 1 -0.000035227 0.000001330 -0.000053514 19 1 -0.000035247 -0.000001315 -0.000053539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193528 RMS 0.000291121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004543412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81672 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804234 0.744361 -0.837126 2 6 0 -0.804141 -0.744086 -0.837328 3 6 0 -1.900665 -1.416590 -0.119488 4 6 0 -2.875337 -0.729303 0.506051 5 6 0 -2.875436 0.728955 0.506236 6 6 0 -1.900854 1.416534 -0.119124 7 6 0 0.144381 1.472063 -1.451111 8 6 0 0.144552 -1.471504 -1.451529 9 1 0 -1.885332 -2.506760 -0.123451 10 1 0 -3.687325 -1.229418 1.032438 11 1 0 -3.687495 1.228827 1.032745 12 1 0 -1.885671 2.506707 -0.122811 13 1 0 0.963913 1.048236 -2.015078 14 1 0 0.964020 -1.047423 -2.015400 15 16 0 1.985260 0.000033 0.652769 16 8 0 1.596739 -0.000417 2.002044 17 8 0 3.152643 -0.000018 -0.130986 18 1 0 0.154943 -2.551920 -1.452932 19 1 0 0.154637 2.552481 -1.452221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458257 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184326 11 H 3.470493 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.146219 2.779483 4.227817 4.924995 4.604299 14 H 2.779486 2.146221 3.455023 4.604300 4.924996 15 S 3.248859 3.248824 4.207566 4.917200 4.917231 16 O 3.792131 3.792005 4.328774 4.771659 4.771769 17 O 4.087739 4.087627 5.248116 6.105261 6.105341 18 H 3.487794 2.137072 2.700476 4.042542 4.877056 19 H 2.137071 3.487793 4.664115 4.877056 4.042542 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943567 0.000000 9 H 3.923327 4.659770 2.637419 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013467 4.305716 13 H 3.455023 1.081352 2.708879 4.932996 6.009083 14 H 4.227819 2.708882 1.081352 3.718595 5.563942 15 S 4.207633 3.159433 3.159381 4.676324 5.816693 16 O 4.329003 4.025149 4.024936 4.787933 5.511072 17 O 5.248294 3.599916 3.599682 5.627167 7.046285 18 H 4.664116 4.023998 1.080467 2.435628 4.763307 19 H 2.700476 1.080467 4.023997 5.614537 5.936073 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009084 4.932998 2.095658 0.000000 15 S 5.816740 4.676435 3.042907 3.042896 0.000000 16 O 5.511235 4.788304 4.199692 4.199573 1.404099 17 O 7.046404 5.627463 3.072324 3.072156 1.406078 18 H 5.936073 5.614538 3.732501 1.798468 3.781071 19 H 4.763308 2.435628 1.798469 3.732503 3.781158 16 17 18 19 16 O 0.000000 17 O 2.640200 0.000000 18 H 4.530542 4.152825 0.000000 19 H 4.530883 4.153186 5.104401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917142 0.6111654 0.6089551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5562473395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594525630E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261748 0.000005257 -0.000355447 2 6 -0.000261697 -0.000005122 -0.000355377 3 6 -0.000121034 0.000009598 -0.000129135 4 6 0.000050384 -0.000006811 0.000104873 5 6 0.000050367 0.000006803 0.000104876 6 6 -0.000121085 -0.000009545 -0.000129161 7 6 -0.000391386 -0.000011214 -0.000548088 8 6 -0.000391204 0.000011386 -0.000547865 9 1 -0.000011345 0.000001070 -0.000013498 10 1 0.000018917 0.000001495 0.000021808 11 1 0.000018916 -0.000001499 0.000021809 12 1 -0.000011353 -0.000001065 -0.000013500 13 1 -0.000040301 -0.000001809 -0.000055334 14 1 -0.000040281 0.000001826 -0.000055310 15 16 0.000651478 0.000000967 0.001146236 16 8 0.000864811 -0.000000795 0.000700285 17 8 0.000063958 -0.000000557 0.000203516 18 1 -0.000033688 0.000001152 -0.000050331 19 1 -0.000033709 -0.000001138 -0.000050356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146236 RMS 0.000278714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004591118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06102 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809644 0.744356 -0.844489 2 6 0 -0.809550 -0.744078 -0.844689 3 6 0 -1.903049 -1.416588 -0.122233 4 6 0 -2.874512 -0.729307 0.508276 5 6 0 -2.874612 0.728960 0.508461 6 6 0 -1.903240 1.416533 -0.121869 7 6 0 0.136325 1.471942 -1.462593 8 6 0 0.136500 -1.471378 -1.463006 9 1 0 -1.888062 -2.506757 -0.126783 10 1 0 -3.683982 -1.229410 1.038529 11 1 0 -3.684153 1.228816 1.038837 12 1 0 -1.888403 2.506705 -0.126144 13 1 0 0.954340 1.047584 -2.028330 14 1 0 0.954451 -1.046767 -2.028645 15 16 0 1.990343 0.000041 0.661622 16 8 0 1.610191 -0.000430 2.013308 17 8 0 3.153743 -0.000027 -0.128010 18 1 0 0.146689 -2.551755 -1.465321 19 1 0 0.146378 2.552320 -1.464617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527225 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781430 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778915 4.227295 4.924614 4.604097 14 H 2.778918 2.145944 3.454922 4.604098 4.924616 15 S 3.265319 3.265285 4.216607 4.921614 4.921643 16 O 3.818025 3.817893 4.348436 4.786329 4.786443 17 O 4.095838 4.095721 5.251460 6.105455 6.105537 18 H 3.487743 2.137117 2.700725 4.042778 4.877208 19 H 2.137117 3.487742 4.664159 4.877208 4.042779 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013462 4.305708 13 H 3.454921 1.081336 2.708066 4.932390 6.008690 14 H 4.227297 2.708069 1.081336 3.718674 5.563810 15 S 4.216669 3.180592 3.180543 4.684832 5.818211 16 O 4.348674 4.052413 4.052186 4.806188 5.521672 17 O 5.251644 3.612841 3.612595 5.630586 7.044621 18 H 4.664159 4.023710 1.080427 2.435964 4.763602 19 H 2.700725 1.080427 4.023710 5.614535 5.936234 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563810 3.718674 0.000000 14 H 6.008692 4.932393 2.094351 0.000000 15 S 5.818255 4.684934 3.067000 3.066988 0.000000 16 O 5.521841 4.806572 4.226501 4.226370 1.404127 17 O 7.044744 5.630892 3.089673 3.089492 1.406065 18 H 5.936234 5.614535 3.731557 1.798556 3.799290 19 H 4.763603 2.435965 1.798556 3.731559 3.799372 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.555431 4.164383 0.000000 19 H 4.555792 4.164761 5.104074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818368 0.6096265 0.6059639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2600976676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114834045638E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250311 0.000005253 -0.000337651 2 6 -0.000250259 -0.000005124 -0.000337575 3 6 -0.000115697 0.000009244 -0.000123128 4 6 0.000044676 -0.000006370 0.000093664 5 6 0.000044659 0.000006366 0.000093661 6 6 -0.000115752 -0.000009193 -0.000123158 7 6 -0.000375832 -0.000010290 -0.000520576 8 6 -0.000375640 0.000010454 -0.000520345 9 1 -0.000010721 0.000001016 -0.000012641 10 1 0.000017611 0.000001419 0.000019905 11 1 0.000017610 -0.000001422 0.000019905 12 1 -0.000010729 -0.000001011 -0.000012644 13 1 -0.000039121 -0.000001479 -0.000052889 14 1 -0.000039102 0.000001496 -0.000052866 15 16 0.000630777 0.000001043 0.001103172 16 8 0.000839451 -0.000000824 0.000670153 17 8 0.000052991 -0.000000591 0.000188045 18 1 -0.000032292 0.000001007 -0.000047501 19 1 -0.000032317 -0.000000994 -0.000047532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103172 RMS 0.000267562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004654694 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30532 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815054 0.744350 -0.851789 2 6 0 -0.814958 -0.744070 -0.851988 3 6 0 -1.905438 -1.416584 -0.124965 4 6 0 -2.873760 -0.729312 0.510359 5 6 0 -2.873860 0.728964 0.510544 6 6 0 -1.905630 1.416530 -0.124602 7 6 0 0.128255 1.471835 -1.473983 8 6 0 0.128434 -1.471268 -1.474390 9 1 0 -1.890767 -2.506752 -0.130045 10 1 0 -3.680752 -1.229401 1.044377 11 1 0 -3.680923 1.228807 1.044685 12 1 0 -1.891110 2.506701 -0.129407 13 1 0 0.944687 1.046996 -2.041614 14 1 0 0.944803 -1.046175 -2.041922 15 16 0 1.995472 0.000050 0.670511 16 8 0 1.623814 -0.000444 2.024585 17 8 0 3.154735 -0.000037 -0.125159 18 1 0 0.138434 -2.551606 -1.477532 19 1 0 0.138117 2.552175 -1.476836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187604 3.499677 3.923314 3.441900 2.129715 13 H 2.145685 2.778395 4.226818 4.924264 4.603907 14 H 2.778398 2.145687 3.454824 4.603908 4.924266 15 S 3.281835 3.281804 4.225723 4.926159 4.926185 16 O 3.843998 3.843860 4.368254 4.801281 4.801398 17 O 4.103819 4.103697 5.254709 6.105611 6.105696 18 H 3.487696 2.137160 2.700950 4.042992 4.877346 19 H 2.137159 3.487696 4.664196 4.877346 4.042992 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659589 2.637549 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081321 2.707335 4.931837 6.008328 14 H 4.226820 2.707338 1.081321 3.718739 5.563684 15 S 4.225781 3.201797 3.201751 4.693378 5.819866 16 O 4.368501 4.079740 4.079499 4.824551 5.532591 17 O 5.254899 3.625647 3.625388 5.633892 7.042942 18 H 4.664197 4.023456 1.080390 2.436266 4.763868 19 H 2.700950 1.080389 4.023455 5.614531 5.936379 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563683 3.718739 0.000000 14 H 6.008330 4.931840 2.093171 0.000000 15 S 5.819907 4.693473 3.091257 3.091244 0.000000 16 O 5.532766 4.824950 4.253507 4.253363 1.404153 17 O 7.043069 5.634209 3.106991 3.106797 1.406052 18 H 5.936379 5.614532 3.730707 1.798636 3.817543 19 H 4.763868 2.436267 1.798637 3.730709 3.817619 16 17 18 19 16 O 0.000000 17 O 2.639152 0.000000 18 H 4.580351 4.175822 0.000000 19 H 4.580733 4.176219 5.103782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721449 0.6080569 0.6029753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9655456606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022784311E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240075 0.000005243 -0.000321761 2 6 -0.000240023 -0.000005115 -0.000321682 3 6 -0.000111032 0.000008919 -0.000117907 4 6 0.000039751 -0.000006009 0.000083925 5 6 0.000039732 0.000006006 0.000083921 6 6 -0.000111087 -0.000008868 -0.000117940 7 6 -0.000361621 -0.000009559 -0.000495708 8 6 -0.000361416 0.000009713 -0.000495464 9 1 -0.000010183 0.000000967 -0.000011917 10 1 0.000016468 0.000001355 0.000018246 11 1 0.000016468 -0.000001358 0.000018247 12 1 -0.000010192 -0.000000963 -0.000011920 13 1 -0.000038016 -0.000001215 -0.000050599 14 1 -0.000037995 0.000001231 -0.000050575 15 16 0.000611470 0.000001126 0.001063697 16 8 0.000816495 -0.000000863 0.000642461 17 8 0.000043307 -0.000000621 0.000174949 18 1 -0.000031013 0.000000891 -0.000044971 19 1 -0.000031038 -0.000000880 -0.000045002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063697 RMS 0.000257450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004739103 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54963 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820464 0.744344 -0.859032 2 6 0 -0.820366 -0.744061 -0.859229 3 6 0 -1.907834 -1.416579 -0.127689 4 6 0 -2.873073 -0.729315 0.512312 5 6 0 -2.873173 0.728967 0.512497 6 6 0 -1.908027 1.416526 -0.127327 7 6 0 0.120177 1.471741 -1.485280 8 6 0 0.120361 -1.471170 -1.485682 9 1 0 -1.893454 -2.506744 -0.133251 10 1 0 -3.677622 -1.229394 1.050003 11 1 0 -3.677794 1.228798 1.050311 12 1 0 -1.893798 2.506695 -0.132614 13 1 0 0.934966 1.046463 -2.054913 14 1 0 0.935087 -1.045638 -2.055214 15 16 0 2.000640 0.000060 0.679433 16 8 0 1.637604 -0.000459 2.035871 17 8 0 3.155625 -0.000048 -0.122416 18 1 0 0.130183 -2.551473 -1.489576 19 1 0 0.129859 2.552046 -1.488888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184313 1.089261 12 H 2.187605 3.499662 3.923302 3.441899 2.129709 13 H 2.145446 2.777918 4.226379 4.923941 4.603729 14 H 2.777921 2.145448 3.454729 4.603731 4.923943 15 S 3.298403 3.298375 4.234912 4.930821 4.930845 16 O 3.870051 3.869905 4.388224 4.816499 4.816621 17 O 4.111691 4.111563 5.257870 6.105727 6.105816 18 H 3.487652 2.137199 2.701154 4.043186 4.877471 19 H 2.137198 3.487652 4.664229 4.877471 4.043187 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305380 4.305690 2.458191 12 H 1.090274 2.637600 4.659510 5.013439 4.305690 13 H 3.454728 1.081306 2.706674 4.931331 6.007994 14 H 4.226382 2.706677 1.081307 3.718793 5.563562 15 S 4.234964 3.223037 3.222994 4.701967 5.821644 16 O 4.388481 4.107124 4.106866 4.843028 5.543811 17 O 5.258068 3.638338 3.638065 5.637095 7.041244 18 H 4.664229 4.023228 1.080354 2.436539 4.764108 19 H 2.701154 1.080354 4.023228 5.614526 5.936510 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007996 4.931334 2.092101 0.000000 15 S 5.821680 4.702052 3.115649 3.115635 0.000000 16 O 5.543993 4.843444 4.280684 4.280526 1.404180 17 O 7.041375 5.637423 3.124269 3.124060 1.406041 18 H 5.936510 5.614526 3.729936 1.798710 3.835822 19 H 4.764109 2.436540 1.798711 3.729939 3.835892 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.605297 4.187146 0.000000 19 H 4.605704 4.187564 5.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626393 0.6064575 0.5999905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6726898031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165419305E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230842 0.000005213 -0.000307446 2 6 -0.000230783 -0.000005089 -0.000307362 3 6 -0.000106893 0.000008623 -0.000113349 4 6 0.000035504 -0.000005682 0.000075435 5 6 0.000035485 0.000005681 0.000075430 6 6 -0.000106948 -0.000008576 -0.000113390 7 6 -0.000348479 -0.000008978 -0.000473015 8 6 -0.000348267 0.000009124 -0.000472763 9 1 -0.000009715 0.000000927 -0.000011298 10 1 0.000015469 0.000001296 0.000016790 11 1 0.000015468 -0.000001298 0.000016790 12 1 -0.000009724 -0.000000923 -0.000011301 13 1 -0.000036967 -0.000001000 -0.000048446 14 1 -0.000036945 0.000001016 -0.000048422 15 16 0.000593221 0.000001209 0.001027192 16 8 0.000795440 -0.000000900 0.000616770 17 8 0.000034657 -0.000000654 0.000163778 18 1 -0.000029826 0.000000798 -0.000042682 19 1 -0.000029852 -0.000000786 -0.000042712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027192 RMS 0.000248185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004844047 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79393 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825876 0.744336 -0.866224 2 6 0 -0.825777 -0.744050 -0.866419 3 6 0 -1.910238 -1.416572 -0.130410 4 6 0 -2.872445 -0.729318 0.514144 5 6 0 -2.872546 0.728970 0.514329 6 6 0 -1.910433 1.416520 -0.130049 7 6 0 0.112093 1.471657 -1.496487 8 6 0 0.112282 -1.471082 -1.496882 9 1 0 -1.896128 -2.506736 -0.136414 10 1 0 -3.674583 -1.229386 1.055425 11 1 0 -3.674755 1.228789 1.055733 12 1 0 -1.896475 2.506687 -0.135778 13 1 0 0.925188 1.045977 -2.068211 14 1 0 0.925315 -1.045147 -2.068505 15 16 0 2.005841 0.000071 0.688381 16 8 0 1.651556 -0.000476 2.047160 17 8 0 3.156415 -0.000060 -0.119768 18 1 0 0.121938 -2.551351 -1.501459 19 1 0 0.121607 2.551927 -1.500781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468809 2.874981 2.438252 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218340 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499646 3.923287 3.441896 2.129703 13 H 2.145224 2.777478 4.225974 4.923642 4.603563 14 H 2.777481 2.145226 3.454638 4.603564 4.923644 15 S 3.315019 3.314994 4.244169 4.935590 4.935611 16 O 3.896180 3.896027 4.408346 4.831970 4.832097 17 O 4.119462 4.119328 5.260949 6.105802 6.105894 18 H 3.487610 2.137235 2.701340 4.043364 4.877585 19 H 2.137235 3.487610 4.664257 4.877586 4.043364 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637643 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706071 4.930865 6.007684 14 H 4.225977 2.706074 1.081294 3.718838 5.563447 15 S 4.244214 3.244302 3.244262 4.710597 5.823530 16 O 4.408614 4.134556 4.134281 4.861624 5.555314 17 O 5.261155 3.650918 3.650630 5.640202 7.039521 18 H 4.664257 4.023022 1.080321 2.436787 4.764327 19 H 2.701340 1.080321 4.023022 5.614519 5.936630 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718838 0.000000 14 H 6.007687 4.930868 2.091125 0.000000 15 S 5.823562 4.710672 3.140148 3.140133 0.000000 16 O 5.555503 4.862058 4.308010 4.307837 1.404207 17 O 7.039656 5.640544 3.141496 3.141272 1.406031 18 H 5.936630 5.614519 3.729234 1.798778 3.854120 19 H 4.764328 2.436787 1.798779 3.729236 3.854184 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 4.630269 4.198357 0.000000 19 H 4.630701 4.198797 5.103278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533202 0.6048292 0.5970109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3816213262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265723936E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222364 0.000005186 -0.000294388 2 6 -0.000222308 -0.000005065 -0.000294300 3 6 -0.000103193 0.000008353 -0.000109299 4 6 0.000031857 -0.000005420 0.000067958 5 6 0.000031838 0.000005421 0.000067950 6 6 -0.000103253 -0.000008307 -0.000109341 7 6 -0.000336200 -0.000008516 -0.000452102 8 6 -0.000335977 0.000008654 -0.000451840 9 1 -0.000009309 0.000000891 -0.000010766 10 1 0.000014589 0.000001245 0.000015500 11 1 0.000014588 -0.000001248 0.000015500 12 1 -0.000009318 -0.000000888 -0.000010772 13 1 -0.000035952 -0.000000824 -0.000046399 14 1 -0.000035927 0.000000840 -0.000046372 15 16 0.000575735 0.000001302 0.000993099 16 8 0.000775850 -0.000000943 0.000592667 17 8 0.000026810 -0.000000692 0.000154139 18 1 -0.000028719 0.000000724 -0.000040600 19 1 -0.000028747 -0.000000713 -0.000040633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993099 RMS 0.000239592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004972563 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03824 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831293 0.744328 -0.873368 2 6 0 -0.831192 -0.744040 -0.873561 3 6 0 -1.912652 -1.416564 -0.133133 4 6 0 -2.871871 -0.729321 0.515866 5 6 0 -2.871973 0.728972 0.516050 6 6 0 -1.912848 1.416514 -0.132773 7 6 0 0.104006 1.471580 -1.507604 8 6 0 0.104200 -1.471002 -1.507992 9 1 0 -1.898795 -2.506725 -0.139544 10 1 0 -3.671625 -1.229379 1.060661 11 1 0 -3.671798 1.228781 1.060970 12 1 0 -1.899144 2.506679 -0.138910 13 1 0 0.915363 1.045531 -2.081494 14 1 0 0.915496 -1.044697 -2.081779 15 16 0 2.011070 0.000084 0.697352 16 8 0 1.665669 -0.000494 2.058446 17 8 0 3.157108 -0.000074 -0.117203 18 1 0 0.113703 -2.551238 -1.513191 19 1 0 0.113364 2.551819 -1.512523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777070 4.225599 4.923365 4.603407 14 H 2.777074 2.145019 3.454552 4.603409 4.923367 15 S 3.331679 3.331657 4.253491 4.940454 4.940471 16 O 3.922386 3.922224 4.428618 4.847681 4.847814 17 O 4.127136 4.126996 5.263949 6.105830 6.105926 18 H 3.487570 2.137269 2.701511 4.043527 4.877690 19 H 2.137269 3.487569 4.664281 4.877691 4.043528 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659369 5.013404 4.305669 13 H 3.454551 1.081281 2.705517 4.930433 6.007396 14 H 4.225602 2.705521 1.081281 3.718876 5.563337 15 S 4.253530 3.265582 3.265546 4.719272 5.825512 16 O 4.428899 4.162032 4.161738 4.880344 5.567085 17 O 5.264163 3.663387 3.663082 5.643222 7.037765 18 H 4.664281 4.022834 1.080290 2.437013 4.764529 19 H 2.701511 1.080290 4.022833 5.614510 5.936739 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563336 3.718876 0.000000 14 H 6.007399 4.930437 2.090227 0.000000 15 S 5.825538 4.719335 3.164730 3.164715 0.000000 16 O 5.567282 4.880798 4.335463 4.335272 1.404236 17 O 7.037906 5.643577 3.158662 3.158420 1.406024 18 H 5.936739 5.614510 3.728588 1.798842 3.872434 19 H 4.764530 2.437015 1.798843 3.728591 3.872491 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.655264 4.209457 0.000000 19 H 4.655725 4.209922 5.103057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441869 0.6031733 0.5940374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0924268792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326668787E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214506 0.000005129 -0.000282336 2 6 -0.000214443 -0.000005011 -0.000282238 3 6 -0.000099811 0.000008107 -0.000105659 4 6 0.000028693 -0.000005182 0.000061320 5 6 0.000028673 0.000005184 0.000061309 6 6 -0.000099872 -0.000008062 -0.000105703 7 6 -0.000324549 -0.000008130 -0.000432595 8 6 -0.000324314 0.000008261 -0.000432320 9 1 -0.000008945 0.000000861 -0.000010302 10 1 0.000013809 0.000001202 0.000014345 11 1 0.000013809 -0.000001204 0.000014346 12 1 -0.000008953 -0.000000857 -0.000010306 13 1 -0.000034957 -0.000000683 -0.000044446 14 1 -0.000034934 0.000000697 -0.000044422 15 16 0.000558790 0.000001408 0.000960925 16 8 0.000757327 -0.000000994 0.000569795 17 8 0.000019557 -0.000000736 0.000145682 18 1 -0.000027671 0.000000664 -0.000038679 19 1 -0.000027703 -0.000000654 -0.000038716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960925 RMS 0.000231519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005121257 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28254 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836713 0.744319 -0.880468 2 6 0 -0.836610 -0.744028 -0.880659 3 6 0 -1.915077 -1.416555 -0.135862 4 6 0 -2.871346 -0.729323 0.517485 5 6 0 -2.871448 0.728974 0.517669 6 6 0 -1.915275 1.416506 -0.135503 7 6 0 0.095921 1.471510 -1.518631 8 6 0 0.096120 -1.470928 -1.519012 9 1 0 -1.901459 -2.506715 -0.142653 10 1 0 -3.668739 -1.229373 1.065727 11 1 0 -3.668912 1.228774 1.066036 12 1 0 -1.901811 2.506669 -0.142020 13 1 0 0.905501 1.045117 -2.094749 14 1 0 0.905641 -1.044279 -2.095025 15 16 0 2.016321 0.000098 0.706344 16 8 0 1.679941 -0.000514 2.069727 17 8 0 3.157703 -0.000088 -0.114713 18 1 0 0.105482 -2.551133 -1.524779 19 1 0 0.105134 2.551717 -1.524122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674663 4.218305 9 H 3.499610 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.144824 2.776690 4.225249 4.923107 4.603262 14 H 2.776694 2.144826 3.454470 4.603264 4.923109 15 S 3.348379 3.348361 4.262876 4.945403 4.945416 16 O 3.948668 3.948496 4.449040 4.863623 4.863762 17 O 4.134717 4.134569 5.266871 6.105807 6.105907 18 H 3.487531 2.137301 2.701669 4.043679 4.877787 19 H 2.137301 3.487530 4.664301 4.877788 4.043679 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659303 5.013384 4.305658 13 H 3.454469 1.081269 2.705005 4.930032 6.007128 14 H 4.225253 2.705009 1.081270 3.718909 5.563233 15 S 4.262906 3.286869 3.286837 4.727992 5.827577 16 O 4.449334 4.189546 4.189231 4.899193 5.579112 17 O 5.267094 3.675745 3.675420 5.646156 7.035971 18 H 4.664301 4.022659 1.080261 2.437223 4.764715 19 H 2.701669 1.080261 4.022658 5.614499 5.936840 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007130 4.930035 2.089397 0.000000 15 S 5.827598 4.728041 3.189374 3.189358 0.000000 16 O 5.579317 4.899668 4.363023 4.362814 1.404267 17 O 7.036117 5.646526 3.175753 3.175492 1.406019 18 H 5.936840 5.614500 3.727990 1.798901 3.890758 19 H 4.764716 2.437224 1.798902 3.727993 3.890807 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 4.680284 4.220447 0.000000 19 H 4.680776 4.220939 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352388 0.6014908 0.5910714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8051879798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350528469E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207074 0.000005075 -0.000271039 2 6 -0.000207018 -0.000004963 -0.000270947 3 6 -0.000096683 0.000007884 -0.000102323 4 6 0.000025938 -0.000004989 0.000055359 5 6 0.000025916 0.000004994 0.000055344 6 6 -0.000096744 -0.000007839 -0.000102368 7 6 -0.000313367 -0.000007818 -0.000414191 8 6 -0.000313114 0.000007942 -0.000413899 9 1 -0.000008616 0.000000835 -0.000009891 10 1 0.000013111 0.000001162 0.000013297 11 1 0.000013110 -0.000001164 0.000013296 12 1 -0.000008625 -0.000000831 -0.000009897 13 1 -0.000033970 -0.000000566 -0.000042568 14 1 -0.000033944 0.000000577 -0.000042538 15 16 0.000542168 0.000001514 0.000930212 16 8 0.000739543 -0.000001045 0.000547855 17 8 0.000012738 -0.000000778 0.000138117 18 1 -0.000026669 0.000000617 -0.000036892 19 1 -0.000026700 -0.000000606 -0.000036927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930212 RMS 0.000223837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293468 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52685 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842138 0.744309 -0.887528 2 6 0 -0.842033 -0.744016 -0.887716 3 6 0 -1.917515 -1.416546 -0.138601 4 6 0 -2.870864 -0.729325 0.519008 5 6 0 -2.870967 0.728976 0.519191 6 6 0 -1.917714 1.416498 -0.138243 7 6 0 0.087839 1.471444 -1.529570 8 6 0 0.088045 -1.470858 -1.529942 9 1 0 -1.904124 -2.506703 -0.145748 10 1 0 -3.665918 -1.229366 1.070634 11 1 0 -3.666092 1.228766 1.070943 12 1 0 -1.904479 2.506659 -0.145118 13 1 0 0.895613 1.044732 -2.107963 14 1 0 0.895760 -1.043890 -2.108229 15 16 0 2.021590 0.000114 0.715355 16 8 0 1.694371 -0.000536 2.081000 17 8 0 3.158199 -0.000104 -0.112293 18 1 0 0.097276 -2.551034 -1.536230 19 1 0 0.096918 2.551622 -1.535584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438242 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962767 3.393846 2.184294 1.089240 12 H 2.187605 3.499590 3.923231 3.441882 2.129685 13 H 2.144643 2.776335 4.224922 4.922865 4.603126 14 H 2.776339 2.144645 3.454392 4.603128 4.922868 15 S 3.365115 3.365101 4.272319 4.950428 4.950438 16 O 3.975026 3.974844 4.469612 4.879787 4.879933 17 O 4.142202 4.142046 5.269713 6.105728 6.105832 18 H 3.487492 2.137331 2.701817 4.043820 4.877878 19 H 2.137331 3.487491 4.664318 4.877878 4.043821 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 3.454391 1.081259 2.704527 4.929656 6.006876 14 H 4.224925 2.704531 1.081259 3.718939 5.563136 15 S 4.272340 3.308155 3.308129 4.736756 5.829716 16 O 4.469920 4.217095 4.216756 4.918175 5.591383 17 O 5.269947 3.687986 3.687641 5.649006 7.034129 18 H 4.664318 4.022494 1.080234 2.437418 4.764889 19 H 2.701817 1.080233 4.022494 5.614487 5.936934 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563134 3.718939 0.000000 14 H 6.006879 4.929659 2.088622 0.000000 15 S 5.829730 4.736792 3.214059 3.214041 0.000000 16 O 5.591598 4.918673 4.390673 4.390445 1.404300 17 O 7.034282 5.649394 3.192754 3.192472 1.406017 18 H 5.936933 5.614488 3.727433 1.798956 3.909088 19 H 4.764890 2.437419 1.798957 3.727436 3.909128 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 4.705327 4.231322 0.000000 19 H 4.705853 4.231844 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264751 0.5997826 0.5881140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5199820011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338986021E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199964 0.000005016 -0.000260331 2 6 -0.000199910 -0.000004904 -0.000260239 3 6 -0.000093713 0.000007677 -0.000099182 4 6 0.000023499 -0.000004831 0.000049929 5 6 0.000023486 0.000004835 0.000049920 6 6 -0.000093782 -0.000007634 -0.000099242 7 6 -0.000302486 -0.000007547 -0.000396609 8 6 -0.000302211 0.000007665 -0.000396291 9 1 -0.000008316 0.000000810 -0.000009526 10 1 0.000012473 0.000001125 0.000012330 11 1 0.000012471 -0.000001129 0.000012330 12 1 -0.000008328 -0.000000808 -0.000009534 13 1 -0.000032982 -0.000000468 -0.000040752 14 1 -0.000032953 0.000000482 -0.000040720 15 16 0.000525714 0.000001623 0.000900576 16 8 0.000722224 -0.000001099 0.000526577 17 8 0.000006201 -0.000000823 0.000131210 18 1 -0.000025692 0.000000578 -0.000035202 19 1 -0.000025730 -0.000000569 -0.000035243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900576 RMS 0.000216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492846 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77115 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847567 0.744299 -0.894550 2 6 0 -0.847460 -0.744003 -0.894735 3 6 0 -1.919965 -1.416536 -0.141351 4 6 0 -2.870424 -0.729326 0.520438 5 6 0 -2.870527 0.728978 0.520622 6 6 0 -1.920167 1.416490 -0.140995 7 6 0 0.079763 1.471381 -1.540420 8 6 0 0.079977 -1.470791 -1.540783 9 1 0 -1.906793 -2.506691 -0.148837 10 1 0 -3.663157 -1.229360 1.075391 11 1 0 -3.663332 1.228759 1.075700 12 1 0 -1.907152 2.506648 -0.148209 13 1 0 0.885706 1.044371 -2.121125 14 1 0 0.885863 -1.043524 -2.121379 15 16 0 2.026872 0.000132 0.724383 16 8 0 1.708960 -0.000559 2.092261 17 8 0 3.158593 -0.000122 -0.109939 18 1 0 0.089090 -2.550940 -1.547547 19 1 0 0.088721 2.551532 -1.546915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346698 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393836 2.184288 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144473 2.776000 4.224614 4.922638 4.602998 14 H 2.776004 2.144475 3.454319 4.603000 4.922641 15 S 3.381883 3.381873 4.281819 4.955523 4.955528 16 O 4.001461 4.001267 4.490336 4.896170 4.896323 17 O 4.149590 4.149424 5.272473 6.105584 6.105693 18 H 3.487453 2.137360 2.701955 4.043954 4.877962 19 H 2.137359 3.487452 4.664332 4.877962 4.043954 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923211 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305272 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704078 4.929301 6.006640 14 H 4.224617 2.704082 1.081249 3.718966 5.563043 15 S 4.281830 3.329435 3.329413 4.745566 5.831920 16 O 4.490660 4.244675 4.244311 4.937296 5.603893 17 O 5.272718 3.700107 3.699738 5.651773 7.032234 18 H 4.664333 4.022338 1.080208 2.437601 4.765053 19 H 2.701956 1.080208 4.022337 5.614474 5.937021 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006643 4.929306 2.087895 0.000000 15 S 5.831927 4.745586 3.238767 3.238747 0.000000 16 O 5.604118 4.937819 4.418399 4.418148 1.404336 17 O 7.032393 5.652179 3.209649 3.209343 1.406017 18 H 5.937021 5.614474 3.726909 1.799008 3.927421 19 H 4.765054 2.437602 1.799010 3.726912 3.927451 16 17 18 19 16 O 0.000000 17 O 2.636498 0.000000 18 H 4.730394 4.242080 0.000000 19 H 4.730957 4.242635 5.102472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178948 0.5980499 0.5851660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2368824363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122293232134E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193037 0.000004956 -0.000250012 2 6 -0.000192959 -0.000004843 -0.000249888 3 6 -0.000090896 0.000007483 -0.000096252 4 6 0.000021330 -0.000004685 0.000044948 5 6 0.000021304 0.000004690 0.000044927 6 6 -0.000090966 -0.000007444 -0.000096307 7 6 -0.000291791 -0.000007315 -0.000379648 8 6 -0.000291509 0.000007424 -0.000379332 9 1 -0.000008033 0.000000790 -0.000009181 10 1 0.000011882 0.000001095 0.000011431 11 1 0.000011882 -0.000001094 0.000011430 12 1 -0.000008041 -0.000000786 -0.000009186 13 1 -0.000031978 -0.000000388 -0.000038971 14 1 -0.000031947 0.000000397 -0.000038939 15 16 0.000509291 0.000001742 0.000871704 16 8 0.000705164 -0.000001158 0.000505700 17 8 -0.000000183 -0.000000871 0.000124794 18 1 -0.000024742 0.000000546 -0.000033591 19 1 -0.000024771 -0.000000538 -0.000033628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871704 RMS 0.000209224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005719081 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01545 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852999 0.744289 -0.901535 2 6 0 -0.852889 -0.743990 -0.901717 3 6 0 -1.922430 -1.416526 -0.144116 4 6 0 -2.870022 -0.729327 0.521781 5 6 0 -2.870126 0.728979 0.521964 6 6 0 -1.922634 1.416481 -0.143762 7 6 0 0.071700 1.471320 -1.551180 8 6 0 0.071921 -1.470727 -1.551533 9 1 0 -1.909470 -2.506679 -0.151926 10 1 0 -3.660453 -1.229354 1.080005 11 1 0 -3.660628 1.228752 1.080314 12 1 0 -1.909832 2.506637 -0.151300 13 1 0 0.875791 1.044029 -2.134222 14 1 0 0.875957 -1.043179 -2.134465 15 16 0 2.032165 0.000151 0.733429 16 8 0 1.723711 -0.000585 2.103510 17 8 0 3.158879 -0.000141 -0.107649 18 1 0 0.080925 -2.550849 -1.558736 19 1 0 0.080545 2.551445 -1.558119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499547 3.923190 3.441870 2.129676 13 H 2.144313 2.775684 4.224322 4.922425 4.602877 14 H 2.775688 2.144315 3.454250 4.602880 4.922428 15 S 3.398679 3.398674 4.291373 4.960682 4.960682 16 O 4.027973 4.027767 4.511214 4.912770 4.912931 17 O 4.156873 4.156698 5.275147 6.105370 6.105483 18 H 3.487415 2.137387 2.702086 4.044080 4.878042 19 H 2.137386 3.487414 4.664344 4.878042 4.044081 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013315 4.305626 13 H 3.454249 1.081240 2.703652 4.928966 6.006416 14 H 4.224326 2.703656 1.081240 3.718991 5.562957 15 S 4.291373 3.350701 3.350685 4.754423 5.834183 16 O 4.511556 4.272283 4.271893 4.956561 5.616641 17 O 5.275404 3.712096 3.711702 5.654454 7.030275 18 H 4.664344 4.022187 1.080184 2.437773 4.765208 19 H 2.702087 1.080183 4.022186 5.614459 5.937104 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006420 4.928971 2.087208 0.000000 15 S 5.834182 4.754424 3.263480 3.263460 0.000000 16 O 5.616877 4.957112 4.446185 4.445911 1.404374 17 O 7.030442 5.654880 3.226419 3.226088 1.406021 18 H 5.937103 5.614459 3.726412 1.799058 3.945752 19 H 4.765209 2.437775 1.799059 3.726416 3.945771 16 17 18 19 16 O 0.000000 17 O 2.636083 0.000000 18 H 4.755485 4.252713 0.000000 19 H 4.756088 4.253304 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094974 0.5962935 0.5822286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9559633372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123214058212E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186229 0.000004860 -0.000239978 2 6 -0.000186159 -0.000004754 -0.000239858 3 6 -0.000088130 0.000007292 -0.000093380 4 6 0.000019325 -0.000004529 0.000040294 5 6 0.000019306 0.000004539 0.000040277 6 6 -0.000088201 -0.000007253 -0.000093444 7 6 -0.000281148 -0.000007094 -0.000363108 8 6 -0.000280855 0.000007196 -0.000362777 9 1 -0.000007763 0.000000769 -0.000008866 10 1 0.000011327 0.000001064 0.000010582 11 1 0.000011327 -0.000001067 0.000010581 12 1 -0.000007775 -0.000000766 -0.000008874 13 1 -0.000030951 -0.000000316 -0.000037226 14 1 -0.000030921 0.000000328 -0.000037194 15 16 0.000492802 0.000001868 0.000843292 16 8 0.000688146 -0.000001222 0.000485129 17 8 -0.000006460 -0.000000923 0.000118677 18 1 -0.000023801 0.000000519 -0.000032043 19 1 -0.000023838 -0.000000512 -0.000032084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843292 RMS 0.000202128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963135 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25976 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858433 0.744278 -0.908483 2 6 0 -0.858321 -0.743977 -0.908663 3 6 0 -1.924909 -1.416516 -0.146899 4 6 0 -2.869658 -0.729328 0.523038 5 6 0 -2.869762 0.728980 0.523220 6 6 0 -1.925115 1.416472 -0.146546 7 6 0 0.063650 1.471261 -1.561848 8 6 0 0.063879 -1.470664 -1.562191 9 1 0 -1.912156 -2.506666 -0.155020 10 1 0 -3.657803 -1.229348 1.084479 11 1 0 -3.657979 1.228745 1.084788 12 1 0 -1.912521 2.506625 -0.154396 13 1 0 0.865877 1.043705 -2.147244 14 1 0 0.866052 -1.042851 -2.147474 15 16 0 2.037464 0.000173 0.742492 16 8 0 1.738627 -0.000614 2.114745 17 8 0 3.159049 -0.000162 -0.105424 18 1 0 0.072785 -2.550762 -1.569799 19 1 0 0.072393 2.551361 -1.569197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499525 2.187606 1.090255 2.129672 3.441863 10 H 3.962773 3.470634 2.134068 1.089224 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144162 2.775383 4.224045 4.922222 4.602764 14 H 2.775388 2.144165 3.454185 4.602767 4.922226 15 S 3.415499 3.415500 4.300980 4.965901 4.965895 16 O 4.054564 4.054346 4.532252 4.929588 4.929757 17 O 4.164044 4.163858 5.277728 6.105076 6.105196 18 H 3.487376 2.137412 2.702211 4.044200 4.878117 19 H 2.137412 3.487375 4.664354 4.878117 4.044201 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923169 4.659064 2.637830 0.000000 10 H 3.393817 5.305238 4.573184 2.493026 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090255 2.637831 4.659064 5.013292 4.305615 13 H 3.454184 1.081232 2.703246 4.928647 6.006204 14 H 4.224050 2.703251 1.081232 3.719015 5.562875 15 S 4.300968 3.371947 3.371937 4.763326 5.836501 16 O 4.532612 4.299918 4.299498 4.975977 5.629626 17 O 5.277999 3.723943 3.723523 5.657044 7.028246 18 H 4.664354 4.022041 1.080161 2.437937 4.765356 19 H 2.702211 1.080160 4.022040 5.614443 5.937181 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719016 0.000000 14 H 6.006208 4.928652 2.086555 0.000000 15 S 5.836491 4.763308 3.288183 3.288162 0.000000 16 O 5.629875 4.976558 4.474019 4.473719 1.404416 17 O 7.028421 5.657492 3.243043 3.242685 1.406028 18 H 5.937181 5.614443 3.725940 1.799105 3.964079 19 H 4.765357 2.437939 1.799106 3.725944 3.964086 16 17 18 19 16 O 0.000000 17 O 2.635669 0.000000 18 H 4.780602 4.263213 0.000000 19 H 4.781249 4.263843 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012824 0.5945142 0.5793027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6772948261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101941993E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179450 0.000004795 -0.000230124 2 6 -0.000179379 -0.000004691 -0.000230006 3 6 -0.000085415 0.000007115 -0.000090563 4 6 0.000017464 -0.000004427 0.000035902 5 6 0.000017448 0.000004436 0.000035888 6 6 -0.000085495 -0.000007076 -0.000090640 7 6 -0.000270518 -0.000006892 -0.000346868 8 6 -0.000270206 0.000006988 -0.000346515 9 1 -0.000007507 0.000000750 -0.000008564 10 1 0.000010795 0.000001036 0.000009774 11 1 0.000010794 -0.000001037 0.000009772 12 1 -0.000007518 -0.000000747 -0.000008571 13 1 -0.000029902 -0.000000256 -0.000035501 14 1 -0.000029868 0.000000266 -0.000035467 15 16 0.000476198 0.000001994 0.000815163 16 8 0.000671044 -0.000001287 0.000464672 17 8 -0.000012728 -0.000000974 0.000112756 18 1 -0.000022862 0.000000497 -0.000030533 19 1 -0.000022899 -0.000000491 -0.000030575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815163 RMS 0.000195097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244394 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50406 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863868 0.744267 -0.915395 2 6 0 -0.863753 -0.743963 -0.915571 3 6 0 -1.927404 -1.416506 -0.149700 4 6 0 -2.869331 -0.729329 0.524209 5 6 0 -2.869436 0.728981 0.524391 6 6 0 -1.927612 1.416463 -0.149350 7 6 0 0.055619 1.471203 -1.572422 8 6 0 0.055858 -1.470603 -1.572753 9 1 0 -1.914854 -2.506653 -0.158122 10 1 0 -3.655208 -1.229342 1.088816 11 1 0 -3.655385 1.228739 1.089126 12 1 0 -1.915223 2.506614 -0.157502 13 1 0 0.855973 1.043395 -2.160180 14 1 0 0.856159 -1.042537 -2.160396 15 16 0 2.042767 0.000197 0.751573 16 8 0 1.753713 -0.000644 2.125965 17 8 0 3.159096 -0.000186 -0.103267 18 1 0 0.064674 -2.550677 -1.580738 19 1 0 0.064268 2.551279 -1.580153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187605 3.499501 3.923146 3.441857 2.129667 13 H 2.144020 2.775096 4.223781 4.922030 4.602657 14 H 2.775101 2.144023 3.454124 4.602660 4.922034 15 S 3.432339 3.432346 4.310638 4.971178 4.971165 16 O 4.081237 4.081004 4.553453 4.946629 4.946808 17 O 4.171091 4.170894 5.280208 6.104695 6.104821 18 H 3.487337 2.137437 2.702330 4.044316 4.878188 19 H 2.137436 3.487336 4.664361 4.878189 4.044316 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923147 4.659008 2.637856 0.000000 10 H 3.393807 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637858 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702858 4.928343 6.006003 14 H 4.223786 2.702863 1.081225 3.719039 5.562797 15 S 4.310613 3.393165 3.393163 4.772275 5.838872 16 O 4.553834 4.327577 4.327125 4.995550 5.642854 17 O 5.280494 3.735635 3.735185 5.659537 7.026139 18 H 4.664362 4.021899 1.080139 2.438094 4.765497 19 H 2.702330 1.080138 4.021898 5.614426 5.937255 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562795 3.719040 0.000000 14 H 6.006007 4.928348 2.085932 0.000000 15 S 5.838852 4.772235 3.312861 3.312838 0.000000 16 O 5.643116 4.996165 4.501888 4.501559 1.404459 17 O 7.026322 5.660009 3.259498 3.259110 1.406037 18 H 5.937254 5.614426 3.725488 1.799150 3.982397 19 H 4.765499 2.438096 1.799151 3.725492 3.982389 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 4.805743 4.273567 0.000000 19 H 4.806438 4.274240 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932500 0.5927126 0.5763891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4009487472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124957125329E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172670 0.000004694 -0.000220366 2 6 -0.000172598 -0.000004589 -0.000220238 3 6 -0.000082712 0.000006936 -0.000087776 4 6 0.000015686 -0.000004306 0.000031733 5 6 0.000015668 0.000004317 0.000031711 6 6 -0.000082792 -0.000006900 -0.000087855 7 6 -0.000259812 -0.000006683 -0.000330816 8 6 -0.000259475 0.000006770 -0.000330437 9 1 -0.000007255 0.000000731 -0.000008275 10 1 0.000010277 0.000001008 0.000008994 11 1 0.000010276 -0.000001010 0.000008994 12 1 -0.000007268 -0.000000729 -0.000008285 13 1 -0.000028818 -0.000000204 -0.000033790 14 1 -0.000028783 0.000000216 -0.000033755 15 16 0.000459449 0.000002129 0.000787150 16 8 0.000653752 -0.000001358 0.000444232 17 8 -0.000019029 -0.000001029 0.000106955 18 1 -0.000021923 0.000000477 -0.000029062 19 1 -0.000021970 -0.000000470 -0.000029112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787150 RMS 0.000188087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554484 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74837 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869302 0.744255 -0.922270 2 6 0 -0.869183 -0.743949 -0.922441 3 6 0 -1.929914 -1.416495 -0.152522 4 6 0 -2.869042 -0.729329 0.525293 5 6 0 -2.869149 0.728981 0.525474 6 6 0 -1.930125 1.416454 -0.152175 7 6 0 0.047612 1.471147 -1.582899 8 6 0 0.047861 -1.470543 -1.583217 9 1 0 -1.917565 -2.506641 -0.161237 10 1 0 -3.652669 -1.229337 1.093015 11 1 0 -3.652847 1.228732 1.093324 12 1 0 -1.917938 2.506603 -0.160621 13 1 0 0.846089 1.043098 -2.173018 14 1 0 0.846287 -1.042236 -2.173219 15 16 0 2.048072 0.000224 0.760673 16 8 0 1.768978 -0.000678 2.137169 17 8 0 3.159009 -0.000211 -0.101183 18 1 0 0.056596 -2.550594 -1.591551 19 1 0 0.056174 2.551200 -1.590985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923124 3.441850 2.129664 13 H 2.143885 2.774822 4.223529 4.921847 4.602556 14 H 2.774828 2.143888 3.454067 4.602559 4.921851 15 S 3.449195 3.449209 4.320346 4.976511 4.976491 16 O 4.107993 4.107744 4.574825 4.963900 4.964089 17 O 4.178002 4.177791 5.282579 6.104219 6.104351 18 H 3.487299 2.137461 2.702444 4.044427 4.878256 19 H 2.137460 3.487297 4.664368 4.878257 4.044427 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134076 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013243 4.305594 13 H 3.454065 1.081218 2.702485 4.928051 6.005810 14 H 4.223534 2.702490 1.081218 3.719063 5.562724 15 S 4.320307 3.414350 3.414355 4.781272 5.841295 16 O 4.575229 4.355258 4.354769 5.015288 5.656334 17 O 5.282880 3.747155 3.746671 5.661925 7.023946 18 H 4.664368 4.021760 1.080119 2.438245 4.765633 19 H 2.702445 1.080117 4.021759 5.614408 5.937325 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562722 3.719063 0.000000 14 H 6.005814 4.928057 2.085334 0.000000 15 S 5.841264 4.781209 3.337498 3.337473 0.000000 16 O 5.656611 5.015939 4.529780 4.529419 1.404506 17 O 7.024139 5.662424 3.275759 3.275336 1.406050 18 H 5.937324 5.614408 3.725054 1.799193 4.000700 19 H 4.765635 2.438247 1.799194 3.725058 4.000679 16 17 18 19 16 O 0.000000 17 O 2.634845 0.000000 18 H 4.830908 4.283762 0.000000 19 H 4.831657 4.284483 5.101794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854003 0.5908893 0.5734887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1269983444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779683178E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165832 0.000004603 -0.000210649 2 6 -0.000165750 -0.000004498 -0.000210504 3 6 -0.000080023 0.000006756 -0.000085006 4 6 0.000013963 -0.000004197 0.000027738 5 6 0.000013941 0.000004208 0.000027712 6 6 -0.000080111 -0.000006722 -0.000085090 7 6 -0.000249015 -0.000006475 -0.000314892 8 6 -0.000248654 0.000006557 -0.000314494 9 1 -0.000007005 0.000000713 -0.000007985 10 1 0.000009763 0.000000981 0.000008243 11 1 0.000009762 -0.000000982 0.000008240 12 1 -0.000007017 -0.000000710 -0.000007995 13 1 -0.000027706 -0.000000158 -0.000032092 14 1 -0.000027667 0.000000168 -0.000032054 15 16 0.000442538 0.000002270 0.000759129 16 8 0.000636208 -0.000001433 0.000423723 17 8 -0.000025391 -0.000001086 0.000101236 18 1 -0.000020980 0.000000458 -0.000027606 19 1 -0.000021024 -0.000000453 -0.000027655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759129 RMS 0.000181074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905787 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99267 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874732 0.744243 -0.929105 2 6 0 -0.874609 -0.743935 -0.929272 3 6 0 -1.932442 -1.416485 -0.155367 4 6 0 -2.868794 -0.729330 0.526289 5 6 0 -2.868902 0.728981 0.526470 6 6 0 -1.932656 1.416445 -0.155022 7 6 0 0.039633 1.471090 -1.593274 8 6 0 0.039893 -1.470483 -1.593578 9 1 0 -1.920291 -2.506628 -0.164368 10 1 0 -3.650191 -1.229331 1.097073 11 1 0 -3.650370 1.228725 1.097382 12 1 0 -1.920669 2.506591 -0.163756 13 1 0 0.836234 1.042812 -2.185746 14 1 0 0.836446 -1.041946 -2.185930 15 16 0 2.053376 0.000253 0.769792 16 8 0 1.784428 -0.000716 2.148356 17 8 0 3.158776 -0.000239 -0.099178 18 1 0 0.048554 -2.550512 -1.602237 19 1 0 0.048115 2.551122 -1.601693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438213 1.458311 0.000000 6 C 1.473181 2.527086 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 H 2.143757 2.774559 4.223287 4.921672 4.602460 14 H 2.774565 2.143760 3.454013 4.602463 4.921676 15 S 3.466062 3.466083 4.330105 4.981902 4.981874 16 O 4.134835 4.134567 4.596375 4.981411 4.981611 17 O 4.184760 4.184536 5.284829 6.103637 6.103777 18 H 3.487260 2.137483 2.702554 4.044534 4.878322 19 H 2.137483 3.487258 4.664372 4.878322 4.044535 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658897 2.637908 0.000000 10 H 3.393788 5.305190 4.573235 2.493045 0.000000 11 H 2.134079 4.573236 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658896 5.013219 4.305583 13 H 3.454011 1.081212 2.702124 4.927771 6.005626 14 H 4.223292 2.702130 1.081212 3.719086 5.562655 15 S 4.330050 3.435492 3.435505 4.790317 5.843772 16 O 4.596804 4.382958 4.382430 5.035199 5.670077 17 O 5.285148 3.758483 3.757963 5.664200 7.021661 18 H 4.664373 4.021623 1.080099 2.438390 4.765765 19 H 2.702555 1.080098 4.021622 5.614389 5.937392 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562653 3.719087 0.000000 14 H 6.005631 4.927777 2.084759 0.000000 15 S 5.843729 4.790227 3.362078 3.362051 0.000000 16 O 5.670370 5.035891 4.557682 4.557287 1.404555 17 O 7.021864 5.664727 3.291797 3.291338 1.406065 18 H 5.937392 5.614389 3.724635 1.799234 4.018985 19 H 4.765766 2.438392 1.799235 3.724639 4.018948 16 17 18 19 16 O 0.000000 17 O 2.634434 0.000000 18 H 4.856096 4.293782 0.000000 19 H 4.856905 4.294555 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777344 0.5890448 0.5706021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8555188903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569584904E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158929 0.000004496 -0.000200941 2 6 -0.000158842 -0.000004392 -0.000200788 3 6 -0.000077316 0.000006572 -0.000082204 4 6 0.000012253 -0.000004084 0.000023884 5 6 0.000012230 0.000004096 0.000023855 6 6 -0.000077409 -0.000006539 -0.000082296 7 6 -0.000238086 -0.000006260 -0.000299039 8 6 -0.000237704 0.000006335 -0.000298620 9 1 -0.000006757 0.000000694 -0.000007701 10 1 0.000009250 0.000000954 0.000007509 11 1 0.000009249 -0.000000954 0.000007507 12 1 -0.000006770 -0.000000691 -0.000007712 13 1 -0.000026563 -0.000000117 -0.000030401 14 1 -0.000026522 0.000000125 -0.000030363 15 16 0.000425498 0.000002419 0.000731045 16 8 0.000618355 -0.000001511 0.000403096 17 8 -0.000031829 -0.000001148 0.000095562 18 1 -0.000020031 0.000000441 -0.000026170 19 1 -0.000020078 -0.000000436 -0.000026223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731045 RMS 0.000174041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007303053 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23698 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880155 0.744231 -0.935898 2 6 0 -0.880029 -0.743920 -0.936061 3 6 0 -1.934988 -1.416474 -0.158236 4 6 0 -2.868590 -0.729330 0.527194 5 6 0 -2.868699 0.728982 0.527374 6 6 0 -1.935205 1.416436 -0.157894 7 6 0 0.031688 1.471035 -1.603543 8 6 0 0.031961 -1.470424 -1.603831 9 1 0 -1.923034 -2.506615 -0.167516 10 1 0 -3.647778 -1.229325 1.100985 11 1 0 -3.647957 1.228719 1.101294 12 1 0 -1.923417 2.506580 -0.166910 13 1 0 0.826420 1.042537 -2.198352 14 1 0 0.826646 -1.041667 -2.198517 15 16 0 2.058678 0.000286 0.778932 16 8 0 1.800073 -0.000757 2.159526 17 8 0 3.158385 -0.000270 -0.097258 18 1 0 0.040555 -2.550433 -1.612794 19 1 0 0.040097 2.551046 -1.612273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343670 2.486521 3.780799 4.218205 3.674737 8 C 2.486521 1.343670 2.441627 3.674736 4.218204 9 H 3.499430 2.187604 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393777 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 H 2.143636 2.774306 4.223054 4.921505 4.602369 14 H 2.774313 2.143639 3.453962 4.602372 4.921509 15 S 3.482935 3.482964 4.339915 4.987352 4.987315 16 O 4.161764 4.161477 4.618112 4.999174 4.999386 17 O 4.191349 4.191109 5.286947 6.102942 6.103090 18 H 3.487221 2.137505 2.702660 4.044637 4.878384 19 H 2.137504 3.487219 4.664376 4.878385 4.044638 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637934 0.000000 10 H 3.393778 5.305175 4.573252 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453960 1.081206 2.701776 4.927501 6.005450 14 H 4.223060 2.701782 1.081207 3.719110 5.562589 15 S 4.339841 3.456584 3.456607 4.799411 5.846306 16 O 4.618568 4.410674 4.410102 5.055292 5.684097 17 O 5.287286 3.769598 3.769037 5.666350 7.019275 18 H 4.664376 4.021488 1.080080 2.438530 4.765891 19 H 2.702661 1.080079 4.021487 5.614369 5.937457 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562587 3.719110 0.000000 14 H 6.005454 4.927508 2.084204 0.000000 15 S 5.846251 4.799292 3.386586 3.386557 0.000000 16 O 5.684409 5.056028 4.585582 4.585149 1.404606 17 O 7.019490 5.666910 3.307583 3.307084 1.406082 18 H 5.937456 5.614369 3.724231 1.799274 4.037244 19 H 4.765893 2.438532 1.799275 3.724235 4.037190 16 17 18 19 16 O 0.000000 17 O 2.634025 0.000000 18 H 4.881306 4.303608 0.000000 19 H 4.882179 4.304440 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702535 0.5871795 0.5677303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5865901707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326746601E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151945 0.000004384 -0.000191225 2 6 -0.000151852 -0.000004281 -0.000191059 3 6 -0.000074594 0.000006380 -0.000079375 4 6 0.000010536 -0.000003967 0.000020155 5 6 0.000010512 0.000003982 0.000020122 6 6 -0.000074692 -0.000006348 -0.000079475 7 6 -0.000227030 -0.000006035 -0.000283241 8 6 -0.000226626 0.000006103 -0.000282801 9 1 -0.000006509 0.000000674 -0.000007417 10 1 0.000008732 0.000000925 0.000006795 11 1 0.000008731 -0.000000925 0.000006792 12 1 -0.000006523 -0.000000672 -0.000007429 13 1 -0.000025389 -0.000000078 -0.000028719 14 1 -0.000025345 0.000000086 -0.000028678 15 16 0.000408360 0.000002569 0.000702854 16 8 0.000600180 -0.000001592 0.000382319 17 8 -0.000038348 -0.000001209 0.000089936 18 1 -0.000019075 0.000000424 -0.000024750 19 1 -0.000019125 -0.000000419 -0.000024805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702854 RMS 0.000166985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755336 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48128 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885569 0.744219 -0.942647 2 6 0 -0.885438 -0.743906 -0.942804 3 6 0 -1.937554 -1.416464 -0.161129 4 6 0 -2.868434 -0.729330 0.528004 5 6 0 -2.868544 0.728982 0.528182 6 6 0 -1.937775 1.416427 -0.160792 7 6 0 0.023783 1.470980 -1.613698 8 6 0 0.024070 -1.470366 -1.613969 9 1 0 -1.925795 -2.506602 -0.170685 10 1 0 -3.645437 -1.229319 1.104745 11 1 0 -3.645618 1.228712 1.105053 12 1 0 -1.926184 2.506568 -0.170084 13 1 0 0.816656 1.042271 -2.210823 14 1 0 0.816899 -1.041397 -2.210967 15 16 0 2.063975 0.000323 0.788094 16 8 0 1.815924 -0.000802 2.170676 17 8 0 3.157821 -0.000304 -0.095434 18 1 0 0.032603 -2.550355 -1.623217 19 1 0 0.032125 2.550971 -1.622721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438203 1.346699 7 C 1.343657 2.486464 3.780758 4.218195 3.674747 8 C 2.486464 1.343656 2.441642 3.674746 4.218194 9 H 3.499405 2.187604 1.090243 2.129655 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184245 1.089199 12 H 2.187603 3.499404 3.923059 3.441830 2.129655 13 H 2.143520 2.774063 4.222830 4.921344 4.602282 14 H 2.774070 2.143524 3.453914 4.602285 4.921349 15 S 3.499808 3.499846 4.349775 4.992865 4.992819 16 O 4.188783 4.188475 4.640045 5.017204 5.017431 17 O 4.197748 4.197490 5.288919 6.102122 6.102280 18 H 3.487182 2.137527 2.702763 4.044737 4.878445 19 H 2.137526 3.487180 4.664379 4.878446 4.044738 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637959 0.000000 10 H 3.393769 5.305160 4.573269 2.493059 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458031 12 H 1.090243 2.637961 4.658788 5.013171 4.305563 13 H 3.453912 1.081202 2.701439 4.927241 6.005280 14 H 4.222837 2.701445 1.081203 3.719133 5.562527 15 S 4.349682 3.477617 3.477649 4.808554 5.848904 16 O 4.640532 4.438401 4.437781 5.075576 5.698415 17 O 5.289281 3.780476 3.779871 5.668363 7.016782 18 H 4.664379 4.021356 1.080062 2.438665 4.766014 19 H 2.702764 1.080061 4.021355 5.614349 5.937519 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562525 3.719134 0.000000 14 H 6.005285 4.927248 2.083669 0.000000 15 S 5.848834 4.808403 3.411006 3.410974 0.000000 16 O 5.698745 5.076361 4.613467 4.612991 1.404658 17 O 7.017010 5.668958 3.323084 3.322540 1.406101 18 H 5.937517 5.614349 3.723840 1.799312 4.055471 19 H 4.766016 2.438668 1.799314 3.723845 4.055398 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 4.906534 4.313220 0.000000 19 H 4.907479 4.314115 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629596 0.5852936 0.5648739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3202988270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128051072775E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144881 0.000004267 -0.000181493 2 6 -0.000144784 -0.000004163 -0.000181311 3 6 -0.000071858 0.000006183 -0.000076522 4 6 0.000008799 -0.000003848 0.000016543 5 6 0.000008774 0.000003864 0.000016511 6 6 -0.000071966 -0.000006149 -0.000076632 7 6 -0.000215855 -0.000005799 -0.000267499 8 6 -0.000215431 0.000005860 -0.000267044 9 1 -0.000006261 0.000000654 -0.000007130 10 1 0.000008206 0.000000895 0.000006098 11 1 0.000008205 -0.000000895 0.000006095 12 1 -0.000006275 -0.000000651 -0.000007142 13 1 -0.000024188 -0.000000044 -0.000027047 14 1 -0.000024141 0.000000049 -0.000027003 15 16 0.000391172 0.000002723 0.000674546 16 8 0.000581688 -0.000001677 0.000361381 17 8 -0.000044932 -0.000001272 0.000084381 18 1 -0.000018112 0.000000406 -0.000023340 19 1 -0.000018160 -0.000000403 -0.000023395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674546 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273305 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72558 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890971 0.744207 -0.949347 2 6 0 -0.890835 -0.743891 -0.949498 3 6 0 -1.940141 -1.416454 -0.164050 4 6 0 -2.868331 -0.729329 0.528713 5 6 0 -2.868442 0.728982 0.528891 6 6 0 -1.940365 1.416418 -0.163716 7 6 0 0.015925 1.470927 -1.623733 8 6 0 0.016227 -1.470309 -1.623985 9 1 0 -1.928576 -2.506590 -0.173874 10 1 0 -3.643177 -1.229313 1.108344 11 1 0 -3.643359 1.228706 1.108651 12 1 0 -1.928972 2.506557 -0.173279 13 1 0 0.806956 1.042014 -2.223144 14 1 0 0.807217 -1.041137 -2.223266 15 16 0 2.069268 0.000363 0.797279 16 8 0 1.831994 -0.000852 2.181806 17 8 0 3.157068 -0.000342 -0.093714 18 1 0 0.024706 -2.550279 -1.633499 19 1 0 0.024205 2.550899 -1.633031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875051 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343644 2.486408 3.780719 4.218185 3.674758 8 C 2.486408 1.343643 2.441656 3.674757 4.218183 9 H 3.499380 2.187603 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184238 1.089194 12 H 2.187602 3.499379 3.923038 3.441824 2.129653 13 H 2.143410 2.773829 4.222615 4.921190 4.602199 14 H 2.773836 2.143414 3.453869 4.602203 4.921195 15 S 3.516677 3.516724 4.359688 4.998446 4.998389 16 O 4.215895 4.215563 4.662185 5.035519 5.035761 17 O 4.203936 4.203659 5.290733 6.101170 6.101338 18 H 3.487143 2.137548 2.702862 4.044834 4.878503 19 H 2.137547 3.487141 4.664380 4.878504 4.044835 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658735 2.637984 0.000000 10 H 3.393759 5.305145 4.573286 2.493066 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090240 2.637986 4.658734 5.013147 4.305553 13 H 3.453867 1.081198 2.701113 4.926990 6.005117 14 H 4.222622 2.701120 1.081199 3.719156 5.562468 15 S 4.359573 3.498581 3.498623 4.817749 5.851572 16 O 4.662705 4.466135 4.465462 5.096060 5.713050 17 O 5.291118 3.791090 3.790437 5.670227 7.014175 18 H 4.664381 4.021227 1.080045 2.438796 4.766133 19 H 2.702863 1.080044 4.021225 5.614328 5.937578 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562465 3.719157 0.000000 14 H 6.005122 4.926998 2.083151 0.000000 15 S 5.851486 4.817562 3.435319 3.435285 0.000000 16 O 5.713402 5.096900 4.641321 4.640800 1.404713 17 O 7.014417 5.670862 3.338264 3.337671 1.406121 18 H 5.937576 5.614329 3.723462 1.799349 4.073658 19 H 4.766135 2.438799 1.799351 3.723467 4.073563 16 17 18 19 16 O 0.000000 17 O 2.633214 0.000000 18 H 4.931777 4.322593 0.000000 19 H 4.932800 4.323558 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558551 0.5833874 0.5620337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0567359342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742502518E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137757 0.000004132 -0.000171758 2 6 -0.000137656 -0.000004029 -0.000171574 3 6 -0.000069102 0.000005968 -0.000073615 4 6 0.000007018 -0.000003718 0.000013040 5 6 0.000006991 0.000003740 0.000012995 6 6 -0.000069210 -0.000005938 -0.000073727 7 6 -0.000204572 -0.000005551 -0.000251821 8 6 -0.000204122 0.000005605 -0.000251337 9 1 -0.000006013 0.000000632 -0.000006846 10 1 0.000007669 0.000000864 0.000005418 11 1 0.000007669 -0.000000864 0.000005415 12 1 -0.000006028 -0.000000630 -0.000006860 13 1 -0.000022962 -0.000000011 -0.000025387 14 1 -0.000022913 0.000000018 -0.000025342 15 16 0.000374017 0.000002885 0.000646160 16 8 0.000562884 -0.000001768 0.000340290 17 8 -0.000051568 -0.000001337 0.000078902 18 1 -0.000017145 0.000000388 -0.000021946 19 1 -0.000017199 -0.000000386 -0.000022007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646160 RMS 0.000152821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008866823 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96989 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896356 0.744195 -0.955993 2 6 0 -0.896215 -0.743876 -0.956138 3 6 0 -1.942750 -1.416444 -0.166998 4 6 0 -2.868289 -0.729329 0.529316 5 6 0 -2.868401 0.728982 0.529492 6 6 0 -1.942979 1.416409 -0.166669 7 6 0 0.008122 1.470874 -1.633637 8 6 0 0.008442 -1.470253 -1.633868 9 1 0 -1.931378 -2.506577 -0.177086 10 1 0 -3.641010 -1.229307 1.111772 11 1 0 -3.641193 1.228699 1.112078 12 1 0 -1.931781 2.506546 -0.176498 13 1 0 0.797332 1.041766 -2.235300 14 1 0 0.797613 -1.040885 -2.235397 15 16 0 2.074554 0.000409 0.806488 16 8 0 1.848294 -0.000908 2.192914 17 8 0 3.156109 -0.000383 -0.092109 18 1 0 0.016870 -2.550205 -1.643634 19 1 0 0.016344 2.550828 -1.643196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218175 3.674768 8 C 2.486353 1.343631 2.441670 3.674767 4.218173 9 H 3.499355 2.187601 1.090239 2.129651 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962761 3.393748 2.184231 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.143304 2.773603 4.222407 4.921042 4.602120 14 H 2.773611 2.143309 3.453826 4.602124 4.921047 15 S 3.533534 3.533592 4.369654 5.004101 5.004033 16 O 4.243101 4.242742 4.684543 5.054138 5.054397 17 O 4.209889 4.209591 5.292372 6.100074 6.100253 18 H 3.487105 2.137568 2.702958 4.044928 4.878558 19 H 2.137567 3.487103 4.664381 4.878560 4.044929 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658682 2.638008 0.000000 10 H 3.393749 5.305131 4.573302 2.493073 0.000000 11 H 2.134094 4.573303 5.305129 4.305543 2.458007 12 H 1.090238 2.638010 4.658682 5.013122 4.305543 13 H 3.453824 1.081195 2.700797 4.926748 6.004960 14 H 4.222414 2.700805 1.081196 3.719179 5.562411 15 S 4.369515 3.519463 3.519517 4.826995 5.854320 16 O 4.685101 4.493870 4.493139 5.116757 5.728027 17 O 5.292784 3.801412 3.800704 5.671927 7.011449 18 H 4.664382 4.021100 1.080029 2.438922 4.766247 19 H 2.702959 1.080027 4.021099 5.614307 5.937635 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562409 3.719180 0.000000 14 H 6.004965 4.926756 2.082652 0.000000 15 S 5.854216 4.826769 3.459508 3.459470 0.000000 16 O 5.728404 5.117657 4.669130 4.668557 1.404768 17 O 7.011707 5.672605 3.353084 3.352437 1.406144 18 H 5.937633 5.614308 3.723096 1.799386 4.091795 19 H 4.766250 2.438925 1.799387 3.723102 4.091676 16 17 18 19 16 O 0.000000 17 O 2.632815 0.000000 18 H 4.957028 4.331702 0.000000 19 H 4.958139 4.332744 5.101032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489434 0.5814609 0.5592103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7960035166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129401030051E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130582 0.000003990 -0.000162031 2 6 -0.000130472 -0.000003888 -0.000161827 3 6 -0.000066339 0.000005741 -0.000070685 4 6 0.000005194 -0.000003586 0.000009643 5 6 0.000005166 0.000003608 0.000009597 6 6 -0.000066455 -0.000005710 -0.000070808 7 6 -0.000193218 -0.000005288 -0.000236242 8 6 -0.000192739 0.000005336 -0.000235733 9 1 -0.000005764 0.000000609 -0.000006556 10 1 0.000007119 0.000000830 0.000004757 11 1 0.000007120 -0.000000829 0.000004754 12 1 -0.000005781 -0.000000606 -0.000006572 13 1 -0.000021717 0.000000018 -0.000023744 14 1 -0.000021665 -0.000000011 -0.000023696 15 16 0.000356935 0.000003054 0.000617704 16 8 0.000543827 -0.000001865 0.000319057 17 8 -0.000058224 -0.000001405 0.000073576 18 1 -0.000016173 0.000000371 -0.000020565 19 1 -0.000016233 -0.000000368 -0.000020628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617704 RMS 0.000145740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009552809 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21419 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901720 0.744183 -0.962581 2 6 0 -0.901573 -0.743861 -0.962718 3 6 0 -1.945385 -1.416433 -0.169974 4 6 0 -2.868314 -0.729328 0.529806 5 6 0 -2.868428 0.728982 0.529980 6 6 0 -1.945619 1.416401 -0.169651 7 6 0 0.000383 1.470823 -1.643403 8 6 0 0.000721 -1.470198 -1.643610 9 1 0 -1.934204 -2.506564 -0.180321 10 1 0 -3.638946 -1.229301 1.115017 11 1 0 -3.639131 1.228693 1.115322 12 1 0 -1.934615 2.506534 -0.179742 13 1 0 0.787798 1.041527 -2.247274 14 1 0 0.788102 -1.040642 -2.247344 15 16 0 2.079832 0.000459 0.815721 16 8 0 1.864841 -0.000969 2.203997 17 8 0 3.154927 -0.000429 -0.090632 18 1 0 0.009105 -2.550132 -1.653611 19 1 0 0.008550 2.550759 -1.653209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875054 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438188 1.346702 7 C 1.343620 2.486299 3.780641 4.218166 3.674779 8 C 2.486299 1.343619 2.441684 3.674777 4.218164 9 H 3.499329 2.187600 1.090237 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962757 3.393738 2.184224 1.089183 12 H 2.187600 3.499328 3.922995 3.441810 2.129649 13 H 2.143204 2.773386 4.222207 4.920900 4.602045 14 H 2.773394 2.143208 3.453785 4.602049 4.920906 15 S 3.550372 3.550442 4.379675 5.009839 5.009758 16 O 4.270402 4.270014 4.707133 5.073084 5.073362 17 O 4.215582 4.215260 5.293821 6.098825 6.099017 18 H 3.487067 2.137588 2.703050 4.045019 4.878612 19 H 2.137586 3.487065 4.664382 4.878614 4.045020 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922996 4.658631 2.638031 0.000000 10 H 3.393739 5.305117 4.573318 2.493080 0.000000 11 H 2.134098 4.573319 5.305115 4.305533 2.457994 12 H 1.090236 2.638033 4.658630 5.013098 4.305533 13 H 3.453783 1.081193 2.700493 4.926514 6.004809 14 H 4.222215 2.700500 1.081194 3.719202 5.562357 15 S 4.379510 3.540250 3.540317 4.836295 5.857159 16 O 4.707733 4.521599 4.520803 5.137676 5.743374 17 O 5.294263 3.811408 3.810640 5.673448 7.008596 18 H 4.664382 4.020977 1.080013 2.439043 4.766358 19 H 2.703052 1.080011 4.020976 5.614286 5.937689 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562354 3.719203 0.000000 14 H 6.004814 4.926523 2.082169 0.000000 15 S 5.857035 4.836026 3.483549 3.483508 0.000000 16 O 5.743778 5.138643 4.696875 4.696245 1.404824 17 O 7.008872 5.674173 3.367503 3.366795 1.406167 18 H 5.937688 5.614286 3.722743 1.799421 4.109870 19 H 4.766361 2.439047 1.799423 3.722749 4.109727 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 4.982282 4.340517 0.000000 19 H 4.983489 4.341646 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422284 0.5795143 0.5564046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5382131730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026731466E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123383 0.000003845 -0.000152342 2 6 -0.000123269 -0.000003739 -0.000152129 3 6 -0.000063574 0.000005500 -0.000067730 4 6 0.000003320 -0.000003431 0.000006367 5 6 0.000003290 0.000003455 0.000006318 6 6 -0.000063701 -0.000005469 -0.000067865 7 6 -0.000181823 -0.000005016 -0.000220794 8 6 -0.000181312 0.000005058 -0.000220253 9 1 -0.000005516 0.000000584 -0.000006266 10 1 0.000006559 0.000000793 0.000004118 11 1 0.000006559 -0.000000792 0.000004113 12 1 -0.000005535 -0.000000582 -0.000006285 13 1 -0.000020453 0.000000044 -0.000022116 14 1 -0.000020398 -0.000000039 -0.000022067 15 16 0.000340011 0.000003231 0.000589251 16 8 0.000524558 -0.000001968 0.000297702 17 8 -0.000064867 -0.000001475 0.000068445 18 1 -0.000015200 0.000000351 -0.000019197 19 1 -0.000015265 -0.000000350 -0.000019268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589251 RMS 0.000138685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010349895 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45849 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907060 0.744170 -0.969104 2 6 0 -0.906905 -0.743846 -0.969233 3 6 0 -1.948046 -1.416423 -0.172981 4 6 0 -2.868416 -0.729327 0.530175 5 6 0 -2.868532 0.728982 0.530347 6 6 0 -1.948286 1.416392 -0.172664 7 6 0 -0.007284 1.470773 -1.653017 8 6 0 -0.006924 -1.470144 -1.653198 9 1 0 -1.937055 -2.506551 -0.183580 10 1 0 -3.637001 -1.229295 1.118066 11 1 0 -3.637187 1.228687 1.118370 12 1 0 -1.937475 2.506523 -0.183011 13 1 0 0.778370 1.041296 -2.259047 14 1 0 0.778699 -1.040408 -2.259086 15 16 0 2.085103 0.000516 0.824980 16 8 0 1.881651 -0.001038 2.215051 17 8 0 3.153501 -0.000480 -0.089294 18 1 0 0.001419 -2.550062 -1.663420 19 1 0 0.000832 2.550692 -1.663057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473212 0.000000 4 C 2.875057 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218154 9 H 3.499304 2.187598 1.090235 2.129649 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962753 3.393728 2.184216 1.089177 12 H 2.187598 3.499303 3.922973 3.441804 2.129648 13 H 2.143108 2.773176 4.222014 4.920763 4.601973 14 H 2.773185 2.143113 3.453747 4.601977 4.920769 15 S 3.567183 3.567266 4.389753 5.015668 5.015572 16 O 4.297800 4.297379 4.729967 5.092381 5.092680 17 O 4.220986 4.220638 5.295062 6.097413 6.097618 18 H 3.487030 2.137607 2.703139 4.045106 4.878664 19 H 2.137606 3.487028 4.664382 4.878665 4.045108 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780603 2.940917 0.000000 9 H 3.922974 4.658580 2.638053 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573335 5.305100 4.305522 2.457981 12 H 1.090234 2.638055 4.658579 5.013074 4.305523 13 H 3.453744 1.081192 2.700199 4.926288 6.004663 14 H 4.222022 2.700207 1.081193 3.719223 5.562305 15 S 4.389559 3.560928 3.561008 4.845650 5.860102 16 O 4.730614 4.549313 4.548443 5.158831 5.759123 17 O 5.295537 3.821044 3.820208 5.674772 7.005613 18 H 4.664382 4.020858 1.079998 2.439160 4.766465 19 H 2.703141 1.079996 4.020856 5.614264 5.937741 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562302 3.719224 0.000000 14 H 6.004669 4.926298 2.081704 0.000000 15 S 5.859956 4.845333 3.507420 3.507374 0.000000 16 O 5.759558 5.159873 4.724536 4.723843 1.404881 17 O 7.005908 5.675551 3.381474 3.380699 1.406191 18 H 5.937740 5.614265 3.722402 1.799455 4.127871 19 H 4.766468 2.439164 1.799457 3.722408 4.127700 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 5.007527 4.349007 0.000000 19 H 5.008844 4.350233 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357152 0.5775474 0.5536175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2834907123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619781449E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116188 0.000003682 -0.000142704 2 6 -0.000116065 -0.000003572 -0.000142469 3 6 -0.000060817 0.000005241 -0.000064766 4 6 0.000001389 -0.000003275 0.000003211 5 6 0.000001358 0.000003303 0.000003153 6 6 -0.000060956 -0.000005213 -0.000064916 7 6 -0.000170427 -0.000004726 -0.000205524 8 6 -0.000169880 0.000004760 -0.000204951 9 1 -0.000005268 0.000000557 -0.000005975 10 1 0.000005988 0.000000755 0.000003504 11 1 0.000005988 -0.000000753 0.000003500 12 1 -0.000005287 -0.000000555 -0.000005991 13 1 -0.000019176 0.000000065 -0.000020513 14 1 -0.000019118 -0.000000059 -0.000020462 15 16 0.000323354 0.000003419 0.000560883 16 8 0.000505115 -0.000002079 0.000276244 17 8 -0.000071476 -0.000001550 0.000063559 18 1 -0.000014232 0.000000332 -0.000017854 19 1 -0.000014303 -0.000000331 -0.000017930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560883 RMS 0.000131682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011282760 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70279 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912369 0.744158 -0.975555 2 6 0 -0.912206 -0.743831 -0.975674 3 6 0 -1.950738 -1.416413 -0.176018 4 6 0 -2.868605 -0.729326 0.530413 5 6 0 -2.868723 0.728982 0.530583 6 6 0 -1.950985 1.416383 -0.175708 7 6 0 -0.014866 1.470725 -1.662466 8 6 0 -0.014482 -1.470093 -1.662617 9 1 0 -1.939933 -2.506538 -0.186864 10 1 0 -3.635190 -1.229289 1.120903 11 1 0 -3.635379 1.228680 1.121204 12 1 0 -1.940365 2.506512 -0.186307 13 1 0 0.769066 1.041073 -2.270597 14 1 0 0.769423 -1.040182 -2.270602 15 16 0 2.090364 0.000579 0.834263 16 8 0 1.898739 -0.001115 2.226071 17 8 0 3.151811 -0.000537 -0.088109 18 1 0 -0.006176 -2.549994 -1.673048 19 1 0 -0.006799 2.550628 -1.672729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469009 1.346704 0.000000 5 C 2.469008 2.875056 2.438175 1.458308 0.000000 6 C 1.473216 2.526961 2.832796 2.438177 1.346704 7 C 1.343599 2.486194 3.780568 4.218148 3.674799 8 C 2.486195 1.343598 2.441710 3.674797 4.218145 9 H 3.499278 2.187597 1.090233 2.129648 3.441797 10 H 3.962750 3.470727 2.134104 1.089171 2.184210 11 H 3.470727 3.962748 3.393717 2.184209 1.089171 12 H 2.187596 3.499277 3.922952 3.441797 2.129647 13 H 2.143016 2.772974 4.221828 4.920632 4.601904 14 H 2.772984 2.143021 3.453710 4.601909 4.920638 15 S 3.583958 3.584055 4.399891 5.021599 5.021487 16 O 4.325294 4.324837 4.753060 5.112056 5.112379 17 O 4.226072 4.225694 5.296078 6.095827 6.096048 18 H 3.486993 2.137626 2.703226 4.045191 4.878714 19 H 2.137625 3.486991 4.664381 4.878715 4.045193 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658531 2.638073 0.000000 10 H 3.393719 5.305088 4.573347 2.493094 0.000000 11 H 2.134104 4.573349 5.305086 4.305512 2.457969 12 H 1.090232 2.638076 4.658530 5.013050 4.305513 13 H 3.453707 1.081191 2.699915 4.926070 6.004522 14 H 4.221837 2.699924 1.081192 3.719244 5.562256 15 S 4.399664 3.581478 3.581573 4.855063 5.863165 16 O 4.753759 4.576999 4.576047 5.180232 5.775308 17 O 5.296590 3.830281 3.829371 5.675884 7.002494 18 H 4.664382 4.020742 1.079984 2.439272 4.766568 19 H 2.703227 1.079981 4.020740 5.614243 5.937791 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562252 3.719246 0.000000 14 H 6.004529 4.926080 2.081255 0.000000 15 S 5.862994 4.854692 3.531093 3.531041 0.000000 16 O 5.775776 5.181359 4.752089 4.751324 1.404938 17 O 7.002811 5.676723 3.394949 3.394098 1.406216 18 H 5.937789 5.614244 3.722074 1.799488 4.145782 19 H 4.766571 2.439277 1.799491 3.722081 4.145582 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 5.032754 4.357137 0.000000 19 H 5.034194 4.358472 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294094 0.5755603 0.5508497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0319759771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180466113E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109037 0.000003508 -0.000133157 2 6 -0.000108916 -0.000003391 -0.000132926 3 6 -0.000058069 0.000004961 -0.000061794 4 6 -0.000000594 -0.000003088 0.000000193 5 6 -0.000000623 0.000003120 0.000000124 6 6 -0.000058216 -0.000004935 -0.000061952 7 6 -0.000159068 -0.000004424 -0.000190470 8 6 -0.000158471 0.000004450 -0.000189847 9 1 -0.000005026 0.000000528 -0.000005686 10 1 0.000005406 0.000000713 0.000002912 11 1 0.000005401 -0.000000711 0.000002906 12 1 -0.000005047 -0.000000529 -0.000005707 13 1 -0.000017894 0.000000082 -0.000018947 14 1 -0.000017829 -0.000000075 -0.000018891 15 16 0.000307035 0.000003616 0.000532673 16 8 0.000485574 -0.000002196 0.000254712 17 8 -0.000078014 -0.000001629 0.000058994 18 1 -0.000013269 0.000000310 -0.000016528 19 1 -0.000013343 -0.000000310 -0.000016607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532673 RMS 0.000124756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012377683 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94709 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917643 0.744146 -0.981925 2 6 0 -0.917471 -0.743816 -0.982033 3 6 0 -1.953464 -1.416402 -0.179088 4 6 0 -2.868893 -0.729325 0.530511 5 6 0 -2.869014 0.728981 0.530678 6 6 0 -1.953718 1.416375 -0.178786 7 6 0 -0.022353 1.470679 -1.671735 8 6 0 -0.021940 -1.470043 -1.671852 9 1 0 -1.942843 -2.506525 -0.190175 10 1 0 -3.633534 -1.229282 1.123510 11 1 0 -3.633725 1.228674 1.123809 12 1 0 -1.943286 2.506501 -0.189631 13 1 0 0.759904 1.040859 -2.281902 14 1 0 0.760294 -1.039964 -2.281866 15 16 0 2.095615 0.000650 0.843571 16 8 0 1.916125 -0.001201 2.237053 17 8 0 3.149834 -0.000600 -0.087092 18 1 0 -0.013667 -2.549929 -1.682478 19 1 0 -0.014332 2.550566 -1.682210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469018 1.346705 0.000000 5 C 2.469017 2.875056 2.438169 1.458307 0.000000 6 C 1.473219 2.526943 2.832777 2.438171 1.346705 7 C 1.343589 2.486145 3.780533 4.218139 3.674808 8 C 2.486145 1.343588 2.441722 3.674807 4.218136 9 H 3.499253 2.187595 1.090231 2.129647 3.441791 10 H 3.962744 3.470733 2.134106 1.089165 2.184202 11 H 3.470733 3.962743 3.393707 2.184201 1.089166 12 H 2.187594 3.499251 3.922930 3.441790 2.129646 13 H 2.142928 2.772780 4.221650 4.920506 4.601838 14 H 2.772791 2.142934 3.453675 4.601843 4.920513 15 S 3.600687 3.600798 4.410092 5.027645 5.027515 16 O 4.352884 4.352385 4.776426 5.132139 5.132488 17 O 4.230809 4.230397 5.296850 6.094059 6.094298 18 H 3.486958 2.137645 2.703309 4.045273 4.878761 19 H 2.137643 3.486956 4.664380 4.878763 4.045274 6 7 8 9 10 6 C 0.000000 7 C 2.441724 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922932 4.658482 2.638092 0.000000 10 H 3.393709 5.305074 4.573360 2.493101 0.000000 11 H 2.134107 4.573363 5.305072 4.305502 2.457956 12 H 1.090230 2.638095 4.658481 5.013026 4.305502 13 H 3.453672 1.081191 2.699643 4.925860 6.004387 14 H 4.221659 2.699653 1.081192 3.719264 5.562208 15 S 4.409829 3.601880 3.601990 4.864535 5.866366 16 O 4.777184 4.604644 4.603599 5.201895 5.791966 17 O 5.297403 3.839079 3.838083 5.676764 6.999236 18 H 4.664381 4.020632 1.079970 2.439380 4.766667 19 H 2.703310 1.079967 4.020629 5.614222 5.937839 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562204 3.719266 0.000000 14 H 6.004394 4.925871 2.080823 0.000000 15 S 5.866167 4.864105 3.554538 3.554478 0.000000 16 O 5.792473 5.203116 4.779507 4.778661 1.404995 17 O 6.999577 5.677671 3.407873 3.406936 1.406241 18 H 5.937837 5.614223 3.721758 1.799521 4.163585 19 H 4.766670 2.439384 1.799523 3.721765 4.163354 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 5.057947 4.364868 0.000000 19 H 5.059525 4.366325 5.100494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233184 0.5735527 0.5481022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7838293900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131709190563E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101930 0.000003313 -0.000123744 2 6 -0.000101792 -0.000003193 -0.000123476 3 6 -0.000055390 0.000004665 -0.000058837 4 6 -0.000002602 -0.000002913 -0.000002688 5 6 -0.000002639 0.000002946 -0.000002761 6 6 -0.000055549 -0.000004637 -0.000059009 7 6 -0.000147799 -0.000004115 -0.000175691 8 6 -0.000147164 0.000004135 -0.000175035 9 1 -0.000004783 0.000000497 -0.000005394 10 1 0.000004809 0.000000668 0.000002348 11 1 0.000004807 -0.000000666 0.000002343 12 1 -0.000004806 -0.000000496 -0.000005415 13 1 -0.000016608 0.000000099 -0.000017407 14 1 -0.000016539 -0.000000094 -0.000017348 15 16 0.000291116 0.000003818 0.000504664 16 8 0.000465999 -0.000002316 0.000233171 17 8 -0.000084423 -0.000001710 0.000054819 18 1 -0.000012314 0.000000288 -0.000015227 19 1 -0.000012393 -0.000000289 -0.000015312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504664 RMS 0.000117932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013660838 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19139 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922875 0.744134 -0.988206 2 6 0 -0.922693 -0.743801 -0.988301 3 6 0 -1.956228 -1.416392 -0.182191 4 6 0 -2.869294 -0.729324 0.530456 5 6 0 -2.869417 0.728981 0.530620 6 6 0 -1.956490 1.416367 -0.181899 7 6 0 -0.029729 1.470635 -1.680805 8 6 0 -0.029285 -1.469995 -1.680884 9 1 0 -1.945787 -2.506512 -0.193512 10 1 0 -3.632053 -1.229275 1.125869 11 1 0 -3.632247 1.228667 1.126165 12 1 0 -1.946244 2.506489 -0.192983 13 1 0 0.750906 1.040654 -2.292932 14 1 0 0.751334 -1.039755 -2.292853 15 16 0 2.100856 0.000730 0.852900 16 8 0 1.933828 -0.001299 2.247987 17 8 0 3.147549 -0.000671 -0.086256 18 1 0 -0.021041 -2.549866 -1.691693 19 1 0 -0.021753 2.550506 -1.691482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875058 2.469026 1.346706 0.000000 5 C 2.469026 2.875056 2.438163 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486096 3.780498 4.218131 3.674817 8 C 2.486097 1.343579 2.441733 3.674815 4.218127 9 H 3.499227 2.187593 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962737 3.393696 2.184192 1.089160 12 H 2.187592 3.499225 3.922909 3.441784 2.129645 13 H 2.142843 2.772594 4.221478 4.920385 4.601775 14 H 2.772605 2.142850 3.453641 4.601781 4.920393 15 S 3.617357 3.617485 4.420359 5.033819 5.033670 16 O 4.380567 4.380021 4.800082 5.152661 5.153040 17 O 4.235162 4.234713 5.297358 6.092099 6.092357 18 H 3.486924 2.137663 2.703388 4.045351 4.878807 19 H 2.137662 3.486921 4.664379 4.878810 4.045353 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922910 4.658435 2.638109 0.000000 10 H 3.393698 5.305061 4.573373 2.493108 0.000000 11 H 2.134109 4.573375 5.305057 4.305492 2.457943 12 H 1.090227 2.638112 4.658434 5.013002 4.305492 13 H 3.453638 1.081192 2.699382 4.925658 6.004257 14 H 4.221489 2.699392 1.081193 3.719283 5.562162 15 S 4.420056 3.622110 3.622236 4.874070 5.869724 16 O 4.800906 4.632230 4.631081 5.223832 5.809140 17 O 5.297958 3.847392 3.846300 5.677395 6.995835 18 H 4.664380 4.020525 1.079956 2.439482 4.766762 19 H 2.703390 1.079953 4.020523 5.614201 5.937885 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562158 3.719285 0.000000 14 H 6.004265 4.925670 2.080409 0.000000 15 S 5.869495 4.873574 3.577719 3.577650 0.000000 16 O 5.809689 5.225160 4.806758 4.805820 1.405052 17 O 6.996204 5.678377 3.420186 3.419153 1.406266 18 H 5.937882 5.614202 3.721454 1.799553 4.181260 19 H 4.766766 2.439488 1.799555 3.721463 4.180994 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 5.083088 4.372160 0.000000 19 H 5.084823 4.373755 5.100372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174503 0.5715244 0.5453760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5392284208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206481520E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094927 0.000003103 -0.000114483 2 6 -0.000094786 -0.000002985 -0.000114199 3 6 -0.000052740 0.000004347 -0.000055892 4 6 -0.000004661 -0.000002712 -0.000005424 5 6 -0.000004702 0.000002750 -0.000005501 6 6 -0.000052915 -0.000004318 -0.000056077 7 6 -0.000136657 -0.000003790 -0.000161222 8 6 -0.000135972 0.000003807 -0.000160523 9 1 -0.000004547 0.000000465 -0.000005106 10 1 0.000004206 0.000000620 0.000001816 11 1 0.000004204 -0.000000618 0.000001808 12 1 -0.000004572 -0.000000463 -0.000005129 13 1 -0.000015324 0.000000108 -0.000015912 14 1 -0.000015250 -0.000000105 -0.000015847 15 16 0.000275715 0.000004035 0.000476971 16 8 0.000446447 -0.000002450 0.000211633 17 8 -0.000090688 -0.000001796 0.000051091 18 1 -0.000011372 0.000000267 -0.000013958 19 1 -0.000011456 -0.000000266 -0.000014046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476971 RMS 0.000111242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015174591 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43569 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928059 0.744123 -0.994385 2 6 0 -0.927865 -0.743786 -0.994467 3 6 0 -1.959034 -1.416381 -0.185329 4 6 0 -2.869823 -0.729322 0.530238 5 6 0 -2.869950 0.728981 0.530398 6 6 0 -1.959306 1.416358 -0.185048 7 6 0 -0.036980 1.470594 -1.689656 8 6 0 -0.036500 -1.469950 -1.689691 9 1 0 -1.948769 -2.506499 -0.196877 10 1 0 -3.630770 -1.229269 1.127956 11 1 0 -3.630968 1.228661 1.128249 12 1 0 -1.949242 2.506478 -0.196366 13 1 0 0.742097 1.040457 -2.303659 14 1 0 0.742567 -1.039554 -2.303528 15 16 0 2.106085 0.000820 0.862249 16 8 0 1.951868 -0.001409 2.258866 17 8 0 3.144930 -0.000750 -0.085618 18 1 0 -0.028281 -2.549806 -1.700671 19 1 0 -0.029047 2.550450 -1.700526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875059 2.469035 1.346708 0.000000 5 C 2.469035 2.875056 2.438157 1.458303 0.000000 6 C 1.473227 2.526906 2.832740 2.438159 1.346708 7 C 1.343571 2.486050 3.780465 4.218123 3.674826 8 C 2.486050 1.343570 2.441743 3.674824 4.218119 9 H 3.499201 2.187590 1.090227 2.129646 3.441777 10 H 3.962733 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962731 3.393685 2.184184 1.089153 12 H 2.187589 3.499200 3.922887 3.441777 2.129644 13 H 2.142763 2.772414 4.221313 4.920270 4.601714 14 H 2.772427 2.142770 3.453609 4.601721 4.920277 15 S 3.633954 3.634100 4.430696 5.040138 5.039967 16 O 4.408338 4.407739 4.824043 5.173656 5.174070 17 O 4.239096 4.238604 5.297584 6.089938 6.090218 18 H 3.486891 2.137682 2.703465 4.045427 4.878852 19 H 2.137680 3.486888 4.664378 4.878854 4.045429 6 7 8 9 10 6 C 0.000000 7 C 2.441746 0.000000 8 C 3.780464 2.940544 0.000000 9 H 3.922889 4.658390 2.638124 0.000000 10 H 3.393687 5.305047 4.573384 2.493116 0.000000 11 H 2.134112 4.573387 5.305043 4.305481 2.457930 12 H 1.090225 2.638128 4.658389 5.012977 4.305481 13 H 3.453606 1.081193 2.699132 4.925463 6.004132 14 H 4.221324 2.699144 1.081195 3.719301 5.562118 15 S 4.430348 3.642140 3.642284 4.883671 5.873264 16 O 4.824942 4.659736 4.658468 5.246058 5.826873 17 O 5.298236 3.855172 3.853971 5.677757 6.992291 18 H 4.664379 4.020424 1.079943 2.439580 4.766852 19 H 2.703467 1.079940 4.020422 5.614181 5.937928 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562114 3.719302 0.000000 14 H 6.004140 4.925476 2.080011 0.000000 15 S 5.873000 4.883100 3.600595 3.600514 0.000000 16 O 5.827471 5.247506 4.833804 4.832762 1.405107 17 O 6.992690 5.678825 3.431825 3.430683 1.406291 18 H 5.937925 5.614182 3.721164 1.799584 4.198782 19 H 4.766857 2.439586 1.799587 3.721173 4.198478 16 17 18 19 16 O 0.000000 17 O 2.630590 0.000000 18 H 5.108156 4.378966 0.000000 19 H 5.110068 4.380717 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118149 0.5694752 0.5426723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2983781496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672988487E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088067 0.000002879 -0.000105412 2 6 -0.000087910 -0.000002751 -0.000105104 3 6 -0.000050152 0.000004006 -0.000052986 4 6 -0.000006758 -0.000002492 -0.000007999 5 6 -0.000006800 0.000002533 -0.000008084 6 6 -0.000050340 -0.000003977 -0.000053189 7 6 -0.000125679 -0.000003456 -0.000147112 8 6 -0.000124946 0.000003465 -0.000146367 9 1 -0.000004317 0.000000430 -0.000004821 10 1 0.000003595 0.000000569 0.000001315 11 1 0.000003593 -0.000000566 0.000001308 12 1 -0.000004343 -0.000000428 -0.000004846 13 1 -0.000014047 0.000000114 -0.000014460 14 1 -0.000013967 -0.000000111 -0.000014392 15 16 0.000260905 0.000004263 0.000449670 16 8 0.000426985 -0.000002592 0.000190132 17 8 -0.000096770 -0.000001885 0.000047881 18 1 -0.000010447 0.000000243 -0.000012720 19 1 -0.000010537 -0.000000244 -0.000012815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449670 RMS 0.000104714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016963921 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67998 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933187 0.744111 -1.000452 2 6 0 -0.932980 -0.743771 -1.000517 3 6 0 -1.961887 -1.416370 -0.188502 4 6 0 -2.870497 -0.729321 0.529841 5 6 0 -2.870628 0.728980 0.529996 6 6 0 -1.962171 1.416350 -0.188235 7 6 0 -0.044088 1.470556 -1.698265 8 6 0 -0.043566 -1.469907 -1.698249 9 1 0 -1.951795 -2.506485 -0.200270 10 1 0 -3.629714 -1.229262 1.129747 11 1 0 -3.629916 1.228655 1.130037 12 1 0 -1.952286 2.506467 -0.199780 13 1 0 0.733505 1.040269 -2.314046 14 1 0 0.734024 -1.039361 -2.313857 15 16 0 2.111302 0.000922 0.871613 16 8 0 1.970268 -0.001533 2.269677 17 8 0 3.141953 -0.000840 -0.085194 18 1 0 -0.035368 -2.549748 -1.709389 19 1 0 -0.036197 2.550397 -1.709318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473231 0.000000 4 C 2.875059 2.469044 1.346709 0.000000 5 C 2.469043 2.875056 2.438151 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438153 1.346709 7 C 1.343563 2.486006 3.780433 4.218115 3.674834 8 C 2.486006 1.343562 2.441753 3.674832 4.218111 9 H 3.499176 2.187588 1.090225 2.129645 3.441770 10 H 3.962727 3.470750 2.134113 1.089147 2.184176 11 H 3.470750 3.962725 3.393674 2.184175 1.089147 12 H 2.187587 3.499174 3.922866 3.441770 2.129644 13 H 2.142686 2.772242 4.221155 4.920159 4.601657 14 H 2.772256 2.142693 3.453578 4.601664 4.920167 15 S 3.650462 3.650629 4.441108 5.046621 5.046424 16 O 4.436189 4.435530 4.848325 5.195162 5.195614 17 O 4.242572 4.242032 5.297507 6.087570 6.087875 18 H 3.486859 2.137700 2.703538 4.045499 4.878894 19 H 2.137697 3.486856 4.664376 4.878897 4.045502 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922867 4.658346 2.638138 0.000000 10 H 3.393676 5.305033 4.573394 2.493123 0.000000 11 H 2.134114 4.573397 5.305029 4.305470 2.457916 12 H 1.090223 2.638141 4.658345 5.012952 4.305471 13 H 3.453575 1.081196 2.698894 4.925276 6.004012 14 H 4.221167 2.698906 1.081198 3.719317 5.562075 15 S 4.440709 3.661940 3.662101 4.893341 5.877011 16 O 4.849309 4.687135 4.685732 5.268586 5.845216 17 O 5.298219 3.862364 3.861041 5.677831 6.988604 18 H 4.664377 4.020329 1.079930 2.439673 4.766939 19 H 2.703541 1.079926 4.020326 5.614160 5.937969 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562071 3.719319 0.000000 14 H 6.004021 4.925290 2.079630 0.000000 15 S 5.876708 4.892687 3.623118 3.623024 0.000000 16 O 5.845870 5.270172 4.860601 4.859441 1.405162 17 O 6.989038 5.678995 3.442718 3.441451 1.406315 18 H 5.937966 5.614162 3.720886 1.799615 4.216122 19 H 4.766944 2.439679 1.799618 3.720896 4.215778 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 5.133122 4.385238 0.000000 19 H 5.135236 4.387166 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064239 0.5674046 0.5399925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0615120044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109480979E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081357 0.000002639 -0.000096557 2 6 -0.000081192 -0.000002502 -0.000096226 3 6 -0.000047638 0.000003646 -0.000050122 4 6 -0.000008880 -0.000002264 -0.000010414 5 6 -0.000008925 0.000002309 -0.000010508 6 6 -0.000047843 -0.000003616 -0.000050342 7 6 -0.000114921 -0.000003112 -0.000133409 8 6 -0.000114132 0.000003114 -0.000132611 9 1 -0.000004095 0.000000392 -0.000004542 10 1 0.000002979 0.000000515 0.000000848 11 1 0.000002976 -0.000000511 0.000000839 12 1 -0.000004124 -0.000000391 -0.000004570 13 1 -0.000012782 0.000000115 -0.000013058 14 1 -0.000012695 -0.000000111 -0.000012985 15 16 0.000246769 0.000004510 0.000422847 16 8 0.000407677 -0.000002748 0.000168695 17 8 -0.000102639 -0.000001981 0.000045252 18 1 -0.000009540 0.000000218 -0.000011517 19 1 -0.000009638 -0.000000220 -0.000011620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422847 RMS 0.000098376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019087539 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92428 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938253 0.744100 -1.006390 2 6 0 -0.938029 -0.743756 -1.006437 3 6 0 -1.964795 -1.416359 -0.191713 4 6 0 -2.871337 -0.729319 0.529249 5 6 0 -2.871472 0.728980 0.529400 6 6 0 -1.965092 1.416342 -0.191461 7 6 0 -0.051033 1.470520 -1.706602 8 6 0 -0.050463 -1.469866 -1.706529 9 1 0 -1.954870 -2.506471 -0.203693 10 1 0 -3.628916 -1.229254 1.131215 11 1 0 -3.629122 1.228648 1.131500 12 1 0 -1.955382 2.506456 -0.203226 13 1 0 0.725161 1.040088 -2.324052 14 1 0 0.725735 -1.039177 -2.323796 15 16 0 2.116507 0.001038 0.880986 16 8 0 1.989048 -0.001675 2.280406 17 8 0 3.138591 -0.000941 -0.085001 18 1 0 -0.042282 -2.549694 -1.717818 19 1 0 -0.043183 2.550346 -1.717833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875059 2.469052 1.346710 0.000000 5 C 2.469052 2.875056 2.438145 1.458299 0.000000 6 C 1.473234 2.526869 2.832701 2.438147 1.346711 7 C 1.343555 2.485963 3.780403 4.218108 3.674841 8 C 2.485963 1.343554 2.441761 3.674839 4.218103 9 H 3.499150 2.187585 1.090223 2.129645 3.441763 10 H 3.962721 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962718 3.393662 2.184166 1.089140 12 H 2.187584 3.499148 3.922844 3.441763 2.129643 13 H 2.142612 2.772077 4.221003 4.920053 4.601602 14 H 2.772092 2.142620 3.453549 4.601609 4.920062 15 S 3.666863 3.667053 4.451599 5.053289 5.053063 16 O 4.464112 4.463384 4.872944 5.217217 5.217714 17 O 4.245550 4.244956 5.297108 6.084987 6.085321 18 H 3.486828 2.137717 2.703609 4.045569 4.878935 19 H 2.137715 3.486825 4.664375 4.878938 4.045571 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780401 2.940386 0.000000 9 H 3.922846 4.658303 2.638149 0.000000 10 H 3.393665 5.305020 4.573403 2.493130 0.000000 11 H 2.134116 4.573406 5.305015 4.305459 2.457903 12 H 1.090221 2.638153 4.658302 5.012928 4.305460 13 H 3.453545 1.081200 2.698667 4.925096 6.003897 14 H 4.221017 2.698680 1.081202 3.719332 5.562034 15 S 4.451144 3.681470 3.681651 4.903085 5.880997 16 O 4.874025 4.714395 4.712838 5.291430 5.864223 17 O 5.297887 3.868913 3.867449 5.677597 6.984776 18 H 4.664376 4.020239 1.079917 2.439761 4.767022 19 H 2.703611 1.079913 4.020235 5.614140 5.938008 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562030 3.719334 0.000000 14 H 6.003906 4.925112 2.079266 0.000000 15 S 5.880650 4.902338 3.645235 3.645123 0.000000 16 O 5.864940 5.293173 4.887097 4.885800 1.405215 17 O 6.985249 5.678872 3.452787 3.451378 1.406339 18 H 5.938005 5.614142 3.720621 1.799645 4.233248 19 H 4.767027 2.439768 1.799648 3.720632 4.232858 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 5.157954 4.390921 0.000000 19 H 5.160299 4.393050 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012908 0.5653122 0.5373379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8288973069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516844531E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074837 0.000002377 -0.000087951 2 6 -0.000074666 -0.000002233 -0.000087596 3 6 -0.000045210 0.000003264 -0.000047319 4 6 -0.000011026 -0.000002018 -0.000012664 5 6 -0.000011076 0.000002069 -0.000012770 6 6 -0.000045435 -0.000003233 -0.000047554 7 6 -0.000104418 -0.000002758 -0.000120148 8 6 -0.000103564 0.000002754 -0.000119292 9 1 -0.000003881 0.000000353 -0.000004268 10 1 0.000002360 0.000000458 0.000000416 11 1 0.000002356 -0.000000454 0.000000407 12 1 -0.000003913 -0.000000352 -0.000004298 13 1 -0.000011533 0.000000110 -0.000011710 14 1 -0.000011439 -0.000000108 -0.000011630 15 16 0.000233394 0.000004773 0.000396585 16 8 0.000388578 -0.000002917 0.000147347 17 8 -0.000108272 -0.000002083 0.000043259 18 1 -0.000008657 0.000000192 -0.000010353 19 1 -0.000008761 -0.000000196 -0.000010463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396585 RMS 0.000092260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021610563 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16857 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943245 0.744090 -1.012184 2 6 0 -0.943004 -0.743741 -1.012209 3 6 0 -1.967765 -1.416348 -0.194962 4 6 0 -2.872365 -0.729316 0.528446 5 6 0 -2.872505 0.728980 0.528590 6 6 0 -1.968078 1.416334 -0.194728 7 6 0 -0.057793 1.470487 -1.714638 8 6 0 -0.057167 -1.469828 -1.714498 9 1 0 -1.958000 -2.506457 -0.207146 10 1 0 -3.628411 -1.229247 1.132329 11 1 0 -3.628622 1.228642 1.132607 12 1 0 -1.958538 2.506445 -0.206707 13 1 0 0.717100 1.039917 -2.333632 14 1 0 0.717739 -1.039001 -2.333299 15 16 0 2.121699 0.001171 0.890360 16 8 0 2.008231 -0.001838 2.291035 17 8 0 3.134818 -0.001056 -0.085058 18 1 0 -0.048998 -2.549642 -1.725924 19 1 0 -0.049982 2.550299 -1.726038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458296 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187582 1.090221 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962711 3.393650 2.184156 1.089133 12 H 2.187581 3.499122 3.922822 3.441756 2.129643 13 H 2.142541 2.771919 4.220858 4.919952 4.601550 14 H 2.771935 2.142551 3.453521 4.601558 4.919961 15 S 3.683135 3.683350 4.462175 5.060165 5.059907 16 O 4.492091 4.491284 4.897915 5.239863 5.240410 17 O 4.247989 4.247331 5.296366 6.082187 6.082553 18 H 3.486799 2.137735 2.703676 4.045635 4.878974 19 H 2.137732 3.486795 4.664373 4.878977 4.045638 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305007 4.573410 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305448 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698451 4.924923 6.003786 14 H 4.220873 2.698466 1.081206 3.719346 5.561995 15 S 4.461656 3.700687 3.700889 4.912908 5.885256 16 O 4.899108 4.741478 4.739742 5.314604 5.883950 17 O 5.297223 3.874756 3.873130 5.677037 6.980813 18 H 4.664374 4.020154 1.079905 2.439844 4.767100 19 H 2.703679 1.079901 4.020150 5.614121 5.938045 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719348 0.000000 14 H 6.003796 4.924940 2.078917 0.000000 15 S 5.884859 4.912055 3.666881 3.666747 0.000000 16 O 5.884739 5.316527 4.913229 4.911776 1.405267 17 O 6.981332 5.678436 3.461946 3.460374 1.406363 18 H 5.938041 5.614123 3.720369 1.799674 4.250119 19 H 4.767106 2.439852 1.799677 3.720381 4.249681 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.182611 4.395955 0.000000 19 H 5.185222 4.398315 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964314 0.5631976 0.5347103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6008416512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_IRC(1).chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896075246E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068543 0.000002098 -0.000079619 2 6 -0.000068351 -0.000001948 -0.000079234 3 6 -0.000042882 0.000002863 -0.000044582 4 6 -0.000013188 -0.000001759 -0.000014752 5 6 -0.000013242 0.000001815 -0.000014864 6 6 -0.000043125 -0.000002831 -0.000044841 7 6 -0.000094205 -0.000002396 -0.000107364 8 6 -0.000093285 0.000002389 -0.000106440 9 1 -0.000003676 0.000000311 -0.000004001 10 1 0.000001740 0.000000398 0.000000020 11 1 0.000001736 -0.000000393 0.000000010 12 1 -0.000003710 -0.000000310 -0.000004033 13 1 -0.000010304 0.000000102 -0.000010415 14 1 -0.000010205 -0.000000099 -0.000010330 15 16 0.000220846 0.000005058 0.000370952 16 8 0.000369747 -0.000003102 0.000126116 17 8 -0.000113643 -0.000002193 0.000041959 18 1 -0.000007799 0.000000167 -0.000009232 19 1 -0.000007913 -0.000000170 -0.000009350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370952 RMS 0.000086394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024609383 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41286 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41286 2 -0.01735 -14.16857 3 -0.01731 -13.92428 4 -0.01727 -13.67998 5 -0.01722 -13.43569 6 -0.01717 -13.19139 7 -0.01712 -12.94709 8 -0.01706 -12.70279 9 -0.01700 -12.45849 10 -0.01694 -12.21419 11 -0.01688 -11.96989 12 -0.01681 -11.72558 13 -0.01673 -11.48128 14 -0.01666 -11.23698 15 -0.01658 -10.99267 16 -0.01650 -10.74837 17 -0.01641 -10.50406 18 -0.01632 -10.25976 19 -0.01623 -10.01545 20 -0.01614 -9.77115 21 -0.01604 -9.52685 22 -0.01593 -9.28254 23 -0.01583 -9.03824 24 -0.01572 -8.79393 25 -0.01560 -8.54963 26 -0.01549 -8.30532 27 -0.01536 -8.06102 28 -0.01523 -7.81672 29 -0.01510 -7.57242 30 -0.01495 -7.32812 31 -0.01480 -7.08381 32 -0.01464 -6.83951 33 -0.01447 -6.59521 34 -0.01429 -6.35091 35 -0.01409 -6.10660 36 -0.01388 -5.86230 37 -0.01366 -5.61800 38 -0.01341 -5.37370 39 -0.01315 -5.12940 40 -0.01286 -4.88511 41 -0.01255 -4.64083 42 -0.01221 -4.39656 43 -0.01184 -4.15229 44 -0.01143 -3.90804 45 -0.01098 -3.66379 46 -0.01049 -3.41954 47 -0.00995 -3.17530 48 -0.00935 -2.93106 49 -0.00869 -2.68682 50 -0.00797 -2.44258 51 -0.00718 -2.19833 52 -0.00634 -1.95407 53 -0.00543 -1.70981 54 -0.00448 -1.46554 55 -0.00351 -1.22127 56 -0.00254 -0.97699 57 -0.00162 -0.73273 58 -0.00082 -0.48847 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48848 63 -0.00339 0.73274 64 -0.00647 0.97701 65 -0.01052 1.22129 66 -0.01536 1.46557 67 -0.02077 1.70984 68 -0.02654 1.95411 69 -0.03251 2.19838 70 -0.03853 2.44265 71 -0.04448 2.68692 72 -0.05024 2.93120 73 -0.05571 3.17546 74 -0.06082 3.41972 75 -0.06549 3.66396 76 -0.06964 3.90817 77 -0.07325 4.15230 78 -0.07631 4.39632 79 -0.07884 4.64019 80 -0.08093 4.88396 81 -0.08268 5.12780 82 -0.08415 5.37177 83 -0.08541 5.61582 84 -0.08648 5.85986 85 -0.08741 6.10384 86 -0.08823 6.34779 87 -0.08896 6.59176 88 -0.08963 6.83581 89 -0.09027 7.07995 90 -0.09087 7.32415 91 -0.09146 7.56841 92 -0.09202 7.81268 93 -0.09257 8.05697 94 -0.09311 8.30127 95 -0.09363 8.54557 96 -0.09413 8.78987 97 -0.09462 9.03417 98 -0.09510 9.27847 99 -0.09556 9.52277 100 -0.09602 9.76708 101 -0.09645 10.01138 102 -0.09688 10.25568 103 -0.09729 10.49998 104 -0.09769 10.74429 105 -0.09808 10.98859 106 -0.09845 11.23289 107 -0.09881 11.47720 108 -0.09916 11.72150 109 -0.09950 11.96581 110 -0.09983 12.21011 111 -0.10015 12.45441 112 -0.10045 12.69872 113 -0.10075 12.94302 114 -0.10103 13.18732 115 -0.10131 13.43163 116 -0.10157 13.67593 117 -0.10182 13.92023 118 -0.10207 14.16454 119 -0.10230 14.40884 120 -0.10253 14.65315 121 -0.10274 14.89745 122 -0.10295 15.14175 123 -0.10315 15.38606 124 -0.10334 15.63036 125 -0.10352 15.87466 126 -0.10369 16.11897 127 -0.10385 16.36327 128 -0.10401 16.60757 129 -0.10415 16.85188 130 -0.10429 17.09618 131 -0.10443 17.34048 132 -0.10455 17.58479 133 -0.10467 17.82909 134 -0.10478 18.07339 135 -0.10488 18.31770 136 -0.10498 18.56200 137 -0.10507 18.80630 138 -0.10515 19.05061 139 -0.10523 19.29491 140 -0.10530 19.53922 141 -0.10536 19.78352 142 -0.10542 20.02783 143 -0.10547 20.27213 144 -0.10551 20.51644 145 -0.10555 20.76075 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943245 0.744090 -1.012184 2 6 0 -0.943004 -0.743741 -1.012209 3 6 0 -1.967765 -1.416348 -0.194962 4 6 0 -2.872365 -0.729316 0.528446 5 6 0 -2.872505 0.728980 0.528590 6 6 0 -1.968078 1.416334 -0.194728 7 6 0 -0.057793 1.470487 -1.714638 8 6 0 -0.057167 -1.469828 -1.714498 9 1 0 -1.958000 -2.506457 -0.207146 10 1 0 -3.628411 -1.229247 1.132329 11 1 0 -3.628622 1.228642 1.132607 12 1 0 -1.958538 2.506445 -0.206707 13 1 0 0.717100 1.039917 -2.333632 14 1 0 0.717739 -1.039001 -2.333299 15 16 0 2.121699 0.001171 0.890360 16 8 0 2.008231 -0.001838 2.291035 17 8 0 3.134818 -0.001056 -0.085058 18 1 0 -0.048998 -2.549642 -1.725924 19 1 0 -0.049982 2.550299 -1.726038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875060 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458296 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187582 1.090221 2.129645 3.441756 10 H 3.962715 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962711 3.393650 2.184156 1.089133 12 H 2.187581 3.499122 3.922822 3.441756 2.129643 13 H 2.142541 2.771919 4.220858 4.919952 4.601550 14 H 2.771935 2.142551 3.453521 4.601558 4.919961 15 S 3.683135 3.683350 4.462175 5.060165 5.059907 16 O 4.492091 4.491284 4.897915 5.239863 5.240410 17 O 4.247989 4.247331 5.296366 6.082187 6.082553 18 H 3.486799 2.137735 2.703676 4.045635 4.878974 19 H 2.137732 3.486795 4.664373 4.878977 4.045638 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305007 4.573410 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305448 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698451 4.924923 6.003786 14 H 4.220873 2.698466 1.081206 3.719346 5.561995 15 S 4.461656 3.700687 3.700889 4.912908 5.885256 16 O 4.899108 4.741478 4.739742 5.314604 5.883950 17 O 5.297223 3.874756 3.873130 5.677037 6.980813 18 H 4.664374 4.020154 1.079905 2.439844 4.767100 19 H 2.703679 1.079901 4.020150 5.614121 5.938045 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719348 0.000000 14 H 6.003796 4.924940 2.078917 0.000000 15 S 5.884859 4.912055 3.666881 3.666747 0.000000 16 O 5.884739 5.316527 4.913229 4.911776 1.405267 17 O 6.981332 5.678436 3.461946 3.460374 1.406363 18 H 5.938041 5.614123 3.720369 1.799674 4.250119 19 H 4.767106 2.439852 1.799677 3.720381 4.249681 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.182611 4.395955 0.000000 19 H 5.185222 4.398315 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964314 0.5631976 0.5347103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946318 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946394 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133059 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174362 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369111 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369046 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847563 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851646 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836008 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836001 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567729 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576387 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841566 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841578 Mulliken charges: 1 1 C 0.053682 2 C 0.053606 3 C -0.174293 4 C -0.133059 5 C -0.133006 6 C -0.174362 7 C -0.369111 8 C -0.369046 9 H 0.152437 10 H 0.148362 11 H 0.148354 12 H 0.152431 13 H 0.163992 14 H 0.163999 15 S 1.143274 16 O -0.567729 17 O -0.576387 18 H 0.158434 19 H 0.158422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053682 2 C 0.053606 3 C -0.021856 4 C 0.015303 5 C 0.015348 6 C -0.021931 7 C -0.046697 8 C -0.046613 15 S 1.143274 16 O -0.567729 17 O -0.576387 APT charges: 1 1 C 0.053682 2 C 0.053606 3 C -0.174293 4 C -0.133059 5 C -0.133006 6 C -0.174362 7 C -0.369111 8 C -0.369046 9 H 0.152437 10 H 0.148362 11 H 0.148354 12 H 0.152431 13 H 0.163992 14 H 0.163999 15 S 1.143274 16 O -0.567729 17 O -0.576387 18 H 0.158434 19 H 0.158422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053682 2 C 0.053606 3 C -0.021856 4 C 0.015303 5 C 0.015348 6 C -0.021931 7 C -0.046697 8 C -0.046613 15 S 1.143274 16 O -0.567729 17 O -0.576387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4967 Y= 0.0113 Z= -0.6502 Tot= 2.5800 N-N= 3.206008416512D+02 E-N=-5.697944223860D+02 KE=-3.403484315045D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.160 -0.012 70.631 -51.864 -0.026 77.919 This type of calculation cannot be archived. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 7 minutes 1.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 15:29:31 2018.