Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11364. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS _chel_xyleneSO2_IRC.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 0.65594 -0.73026 -0.64499 C 0.65592 0.72961 -0.64565 C 1.80145 1.41352 -0.05931 C 2.85266 0.72418 0.44618 C 2.85276 -0.72381 0.44666 C 1.8016 -1.41364 -0.0583 C -0.48518 -1.41374 -0.99029 C -0.48528 1.41276 -0.99151 H 1.78361 2.50327 -0.05977 H 3.71935 1.23221 0.86789 H 3.71957 -1.23144 0.8686 H 1.78394 -2.50338 -0.05809 H -1.17762 -1.09293 -1.7628 H -1.17761 1.09147 -1.76391 S -1.81068 0.00028 0.37047 O -1.42118 0.00136 1.74009 O -3.12584 -0.00069 -0.17999 H -0.60162 -2.46603 -0.75755 H -0.6017 2.46521 -0.75941 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 0.655940 -0.730260 -0.644991 2 6 0 0.655924 0.729610 -0.645646 3 6 0 1.801448 1.413523 -0.059313 4 6 0 2.852658 0.724175 0.446183 5 6 0 2.852758 -0.723807 0.446662 6 6 0 1.801602 -1.413635 -0.058295 7 6 0 -0.485178 -1.413737 -0.990294 8 6 0 -0.485283 1.412761 -0.991510 9 1 0 1.783614 2.503270 -0.059768 10 1 0 3.719350 1.232208 0.867885 11 1 0 3.719567 -1.231441 0.868603 12 1 0 1.783943 -2.503383 -0.058089 13 1 0 -1.177624 -1.092932 -1.762803 14 1 0 -1.177609 1.091473 -1.763906 15 16 0 -1.810684 0.000283 0.370466 16 8 0 -1.421183 0.001357 1.740092 17 8 0 -3.125841 -0.000693 -0.179992 18 1 0 -0.601619 -2.466028 -0.757549 19 1 0 -0.601698 2.465208 -0.759410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459870 0.000000 3 C 2.500203 1.457309 0.000000 4 C 2.851598 2.453112 1.354906 0.000000 5 C 2.453112 2.851603 2.435045 1.447982 0.000000 6 C 1.457311 2.500212 2.827158 2.435046 1.354907 7 C 1.374236 2.452516 3.753503 4.216074 3.699008 8 C 2.452551 1.374289 2.469439 3.699049 4.216133 9 H 3.474169 2.181927 1.089893 2.136357 3.437087 10 H 3.940121 3.453688 2.137971 1.089534 2.180460 11 H 3.453688 3.940124 3.396475 2.180460 1.089534 12 H 2.181928 3.474175 3.916945 3.437088 2.136359 13 H 2.177841 2.816309 4.249596 4.942132 4.611070 14 H 2.816484 2.177910 3.447337 4.611123 4.942237 15 S 2.765697 2.765602 3.902493 4.719800 4.719937 16 O 3.246279 3.245993 3.951888 4.523537 4.523870 17 O 3.879479 3.879681 5.127645 6.054748 6.054687 18 H 2.146396 3.435992 4.616620 4.853699 4.051935 19 H 3.435951 2.146359 2.715012 4.051818 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469410 0.000000 8 C 3.753565 2.826498 0.000000 9 H 3.916947 4.621281 2.684259 0.000000 10 H 3.396476 5.303952 4.600966 2.494637 0.000000 11 H 2.137972 4.600936 5.304016 4.307883 2.463649 12 H 1.089891 2.684259 4.621347 5.006653 4.307884 13 H 3.447316 1.085895 2.711591 4.960033 6.025541 14 H 4.249750 2.711828 1.085881 3.696769 5.561145 15 S 3.902770 2.368140 2.367860 4.401025 5.687384 16 O 3.952561 3.214592 3.213973 4.446323 5.357315 17 O 5.127466 3.102641 3.103057 5.512443 7.033828 18 H 2.715135 1.083995 3.887580 5.556092 5.915214 19 H 4.616583 3.887557 1.084005 2.486094 4.779104 11 12 13 14 15 11 H 0.000000 12 H 2.494641 0.000000 13 H 5.561112 3.696796 0.000000 14 H 6.025642 4.960201 2.184405 0.000000 15 S 5.687615 4.401516 2.479258 2.479319 0.000000 16 O 5.357854 4.447472 3.677916 3.677728 1.423934 17 O 7.033769 5.512195 2.737485 2.738105 1.425708 18 H 4.779249 2.486271 1.796583 3.741702 2.969334 19 H 5.915148 5.556081 3.741504 1.796617 2.968859 16 17 18 19 16 O 0.000000 17 O 2.567603 0.000000 18 H 3.605258 3.575352 0.000000 19 H 3.604113 3.575988 4.931236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053070 0.7011884 0.6546875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7163702474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400175864860E-02 A.U. after 22 cycles NFock= 21 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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-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=8.98D-06 Max=7.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948822 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172192 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 4.412648 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412598 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 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 0.824302 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824315 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659679 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643905 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834100 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 0.834112 Mulliken charges: 1 1 C 0.051259 2 C 0.051178 3 C -0.172144 4 C -0.125528 5 C -0.125489 6 C -0.172192 7 C -0.412648 8 C -0.412598 9 H 0.155483 10 H 0.150228 11 H 0.150225 12 H 0.155488 13 H 0.175698 14 H 0.175685 15 S 1.340321 16 O -0.643905 17 O -0.672850 18 H 0.165900 19 H 0.165888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051259 2 C 0.051178 3 C -0.016661 4 C 0.024700 5 C 0.024736 6 C -0.016704 7 C -0.071049 8 C -0.071025 15 S 1.340321 16 O -0.643905 17 O -0.672850 APT charges: 1 1 C 0.051259 2 C 0.051178 3 C -0.172144 4 C -0.125528 5 C -0.125489 6 C -0.172192 7 C -0.412648 8 C -0.412598 9 H 0.155483 10 H 0.150228 11 H 0.150225 12 H 0.155488 13 H 0.175698 14 H 0.175685 15 S 1.340321 16 O -0.643905 17 O -0.672850 18 H 0.165900 19 H 0.165888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051259 2 C 0.051178 3 C -0.016661 4 C 0.024700 5 C 0.024736 6 C -0.016704 7 C -0.071049 8 C -0.071025 15 S 1.340321 16 O -0.643905 17 O -0.672850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2213 Y= 0.0000 Z= -1.9538 Tot= 3.7675 N-N= 3.377163702474D+02 E-N=-6.035315268557D+02 KE=-3.434138267367D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.070 0.022 83.332 27.286 0.007 56.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036945 0.000015032 -0.000001887 2 6 -0.000000606 -0.000000200 0.000011388 3 6 -0.000001757 0.000003007 -0.000002117 4 6 0.000003132 0.000002576 0.000002169 5 6 0.000001501 -0.000004288 -0.000001247 6 6 0.000005012 -0.000000584 0.000002181 7 6 -0.000026156 0.000003482 -0.000024800 8 6 0.000010462 -0.000008115 -0.000005598 9 1 0.000000777 -0.000000059 -0.000002445 10 1 0.000000132 0.000000072 0.000000142 11 1 -0.000000236 -0.000000243 0.000001567 12 1 -0.000001193 -0.000000334 0.000000687 13 1 -0.000006025 -0.000010248 -0.000003262 14 1 -0.000004939 0.000002852 -0.000005087 15 16 -0.000013136 -0.000012032 0.000021266 16 8 -0.000006620 -0.000000406 0.000005945 17 8 -0.000000552 0.000008033 -0.000002106 18 1 0.000003112 0.000001398 0.000006134 19 1 0.000000149 0.000000055 -0.000002929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036945 RMS 0.000008915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701620 -0.727470 -0.663217 2 6 0 0.701603 0.726803 -0.663869 3 6 0 1.843776 1.412835 -0.080795 4 6 0 2.896594 0.722980 0.425767 5 6 0 2.896694 -0.722631 0.426246 6 6 0 1.843930 -1.412966 -0.079776 7 6 0 -0.453951 -1.405051 -0.997794 8 6 0 -0.454061 1.404066 -0.999001 9 1 0 1.826220 2.502449 -0.081101 10 1 0 3.762440 1.232605 0.847212 11 1 0 3.762656 -1.231857 0.847932 12 1 0 1.826547 -2.502582 -0.079419 13 1 0 -1.125838 -1.095906 -1.793907 14 1 0 -1.125822 1.094426 -1.795009 15 16 0 -1.758901 0.000267 0.341444 16 8 0 -1.378698 0.001344 1.715906 17 8 0 -3.080295 -0.000696 -0.198412 18 1 0 -0.572291 -2.455694 -0.757760 19 1 0 -0.572368 2.454873 -0.759615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454273 0.000000 3 C 2.494923 1.454364 0.000000 4 C 2.847385 2.450572 1.356808 0.000000 5 C 2.450572 2.847390 2.434325 1.445611 0.000000 6 C 1.454367 2.494933 2.825801 2.434326 1.356810 7 C 1.380725 2.447777 3.749789 4.216775 3.704107 8 C 2.447814 1.380781 2.474517 3.704150 4.216838 9 H 3.469289 2.181123 1.089756 2.137552 3.435761 10 H 3.935976 3.450785 2.138913 1.089505 2.179375 11 H 3.450786 3.935980 3.396914 2.179375 1.089505 12 H 2.181124 3.469295 3.915455 3.435762 2.137554 13 H 2.180322 2.817587 4.248192 4.941179 4.609682 14 H 2.817765 2.180391 3.443607 4.609734 4.941285 15 S 2.755559 2.755465 3.892674 4.712012 4.712147 16 O 3.243319 3.243035 3.950289 4.523643 4.523974 17 O 3.879062 3.879260 5.124293 6.052810 6.052750 18 H 2.149081 3.429273 4.610985 4.851585 4.054533 19 H 3.429233 2.149045 2.717424 4.054415 4.851513 6 7 8 9 10 6 C 0.000000 7 C 2.474486 0.000000 8 C 3.749854 2.809117 0.000000 9 H 3.915456 4.616066 2.692335 0.000000 10 H 3.396915 5.304642 4.606167 2.494637 0.000000 11 H 2.138914 4.606135 5.304710 4.307892 2.464463 12 H 1.089754 2.692333 4.616135 5.005032 4.307894 13 H 3.443587 1.086645 2.707955 4.959487 6.024344 14 H 4.248349 2.708200 1.086632 3.692500 5.558374 15 S 3.892948 2.339096 2.338814 4.392329 5.679759 16 O 3.950959 3.193317 3.192695 4.444802 5.357419 17 O 5.124117 3.083651 3.084056 5.509391 7.031172 18 H 2.717549 1.084192 3.869099 5.549226 5.913492 19 H 4.610950 3.869077 1.084203 2.493164 4.781881 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 5.558342 3.692530 0.000000 14 H 6.024446 4.959657 2.190332 0.000000 15 S 5.679987 4.392814 2.482355 2.482419 0.000000 16 O 5.357955 4.445946 3.686012 3.685824 1.426079 17 O 7.031114 5.509146 2.750453 2.751069 1.427420 18 H 4.782028 2.493345 1.796952 3.739737 2.940754 19 H 5.913427 5.549218 3.739534 1.796988 2.940286 16 17 18 19 16 O 0.000000 17 O 2.561260 0.000000 18 H 3.578597 3.553866 0.000000 19 H 3.577454 3.554499 4.910567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207616 0.7030420 0.6561407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0072776937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.082126 -0.000018 -0.037864 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) = 0.369967259934E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.64D-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=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.41D-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=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084832 0.000987615 0.000635649 2 6 0.001047168 -0.000972045 0.000649961 3 6 -0.000524612 -0.000136568 -0.000495187 4 6 0.000234242 -0.000524450 -0.000000533 5 6 0.000232470 0.000522847 -0.000004182 6 6 -0.000517969 0.000138655 -0.000490766 7 6 -0.003579144 0.002008499 0.002747767 8 6 -0.003543610 -0.002010795 0.002769098 9 1 -0.000017429 -0.000016702 -0.000018008 10 1 -0.000014824 0.000004705 -0.000004368 11 1 -0.000015207 -0.000004876 -0.000002894 12 1 -0.000019438 0.000016304 -0.000014827 13 1 0.000357364 -0.000222382 -0.000131220 14 1 0.000358478 0.000215006 -0.000133015 15 16 0.005013224 -0.000016046 -0.005372587 16 8 -0.000323113 -0.000001501 -0.001231461 17 8 0.000666944 0.000009940 0.000504585 18 1 -0.000218246 0.000204285 0.000300472 19 1 -0.000221130 -0.000202491 0.000291516 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372587 RMS 0.001404687 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 = 0.000004825 at pt 43 Maximum DWI gradient std dev = 0.055208279 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # 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 0.704622 -0.724133 -0.661006 2 6 0 0.704580 0.723487 -0.661602 3 6 0 1.842319 1.412086 -0.082507 4 6 0 2.897217 0.721365 0.425601 5 6 0 2.897314 -0.721014 0.426085 6 6 0 1.842470 -1.412209 -0.081486 7 6 0 -0.467090 -1.396181 -0.985612 8 6 0 -0.467176 1.395212 -0.986812 9 1 0 1.825273 2.501534 -0.082110 10 1 0 3.761792 1.233055 0.847036 11 1 0 3.761983 -1.232306 0.847809 12 1 0 1.825549 -2.501658 -0.080349 13 1 0 -1.115069 -1.101497 -1.807025 14 1 0 -1.115003 1.099861 -1.808110 15 16 0 -1.750965 0.000238 0.332933 16 8 0 -1.379757 0.001337 1.712177 17 8 0 -3.078291 -0.000660 -0.196812 18 1 0 -0.584133 -2.446070 -0.740961 19 1 0 -0.584246 2.445301 -0.743018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447619 0.000000 3 C 2.488462 1.450507 0.000000 4 C 2.842121 2.447381 1.359440 0.000000 5 C 2.447380 2.842134 2.433473 1.442379 0.000000 6 C 1.450514 2.488479 2.824295 2.433468 1.359438 7 C 1.389219 2.443519 3.746376 4.218304 3.710519 8 C 2.443539 1.389240 2.480286 3.710541 4.218350 9 H 3.463511 2.180188 1.089582 2.139120 3.433999 10 H 3.930783 3.447056 2.140204 1.089460 2.177821 11 H 3.447059 3.930796 3.397558 2.177822 1.089460 12 H 2.180192 3.463522 3.913780 3.433998 2.139123 13 H 2.183356 2.820227 4.247141 4.940231 4.607685 14 H 2.820255 2.183350 3.438160 4.607671 4.940232 15 S 2.746368 2.746250 3.882988 4.704701 4.704825 16 O 3.240824 3.240492 3.948782 4.523961 4.524285 17 O 3.879346 3.879501 5.120676 6.051068 6.051013 18 H 2.152290 3.422451 4.605063 4.849053 4.056882 19 H 3.422458 2.152289 2.718829 4.056872 4.849084 6 7 8 9 10 6 C 0.000000 7 C 2.480276 0.000000 8 C 3.746424 2.791394 0.000000 9 H 3.913781 4.611229 2.701435 0.000000 10 H 3.397553 5.306121 4.612315 2.494485 0.000000 11 H 2.140206 4.612303 5.306172 4.307802 2.465361 12 H 1.089581 2.701439 4.611275 5.003193 4.307802 13 H 3.438178 1.086939 2.706672 4.960118 6.023117 14 H 4.247161 2.706755 1.086942 3.686324 5.554337 15 S 3.883237 2.310170 2.309934 4.383859 5.672268 16 O 3.949441 3.172393 3.171787 4.443272 5.357342 17 O 5.120514 3.063993 3.064389 5.506276 7.028400 18 H 2.718857 1.084353 3.850918 5.542393 5.911409 19 H 4.605102 3.850918 1.084356 2.499148 4.783916 11 12 13 14 15 11 H 0.000000 12 H 2.494495 0.000000 13 H 5.554358 3.686340 0.000000 14 H 6.023113 4.960136 2.201358 0.000000 15 S 5.672465 4.384261 2.489499 2.489515 0.000000 16 O 5.357844 4.444336 3.697443 3.697198 1.428324 17 O 7.028338 5.506016 2.767466 2.768019 1.429134 18 H 4.783946 2.499214 1.796181 3.740890 2.915334 19 H 5.911449 5.542441 3.740810 1.796199 2.915002 16 17 18 19 16 O 0.000000 17 O 2.555242 0.000000 18 H 3.555376 3.535103 0.000000 19 H 3.554403 3.535722 4.891372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360198 0.7047409 0.6575497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2808896430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= -0.000056 -0.000001 0.000047 Rot= 1.000000 0.000002 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) = 0.263498539687E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=7.87D-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=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 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 0.002114168 0.001979927 0.001443434 2 6 0.002111830 -0.001975697 0.001448830 3 6 -0.001055513 -0.000385067 -0.001121965 4 6 0.000486348 -0.001129990 -0.000035861 5 6 0.000484792 0.001130724 -0.000034891 6 6 -0.001056986 0.000386143 -0.001121744 7 6 -0.008003721 0.004970041 0.006700929 8 6 -0.008002643 -0.004964478 0.006703474 9 1 -0.000045619 -0.000042648 -0.000039619 10 1 -0.000035836 0.000017596 -0.000004109 11 1 -0.000036223 -0.000017589 -0.000003535 12 1 -0.000046039 0.000042781 -0.000039153 13 1 0.000714540 -0.000393748 -0.000447281 14 1 0.000714258 0.000392175 -0.000447835 15 16 0.011916258 -0.000018467 -0.012766899 16 8 -0.000758109 -0.000004198 -0.002862255 17 8 0.001572218 0.000011028 0.001175990 18 1 -0.000536793 0.000454980 0.000726727 19 1 -0.000536930 -0.000453513 0.000725765 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766899 RMS 0.003291939 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 = 0.000005587 at pt 69 Maximum DWI gradient std dev = 0.025407893 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48845 # 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 0.708031 -0.720769 -0.658520 2 6 0 0.707986 0.720129 -0.659108 3 6 0 1.840677 1.411354 -0.084412 4 6 0 2.897980 0.719487 0.425496 5 6 0 2.898074 -0.719135 0.425981 6 6 0 1.840826 -1.411476 -0.083391 7 6 0 -0.480631 -1.387408 -0.973651 8 6 0 -0.480718 1.386450 -0.974847 9 1 0 1.824332 2.500626 -0.082897 10 1 0 3.761038 1.233520 0.847041 11 1 0 3.761224 -1.232771 0.847823 12 1 0 1.824602 -2.500748 -0.081130 13 1 0 -1.102986 -1.108289 -1.820299 14 1 0 -1.102918 1.106629 -1.821384 15 16 0 -1.743202 0.000228 0.324611 16 8 0 -1.380724 0.001331 1.708504 17 8 0 -3.076248 -0.000648 -0.195305 18 1 0 -0.595027 -2.437024 -0.725861 19 1 0 -0.595140 2.436275 -0.727935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440898 0.000000 3 C 2.481620 1.446049 0.000000 4 C 2.836424 2.443857 1.362562 0.000000 5 C 2.443856 2.836438 2.432606 1.438622 0.000000 6 C 1.446055 2.481636 2.822831 2.432600 1.362560 7 C 1.398798 2.439972 3.743300 4.220383 3.717689 8 C 2.439992 1.398818 2.486437 3.717714 4.220431 9 H 3.457579 2.179086 1.089395 2.140943 3.432016 10 H 3.925151 3.442845 2.141732 1.089404 2.175973 11 H 3.442848 3.925165 3.398376 2.175974 1.089404 12 H 2.179090 3.457591 3.912136 3.432014 2.140946 13 H 2.186250 2.823313 4.245828 4.938835 4.604964 14 H 2.823327 2.186239 3.431426 4.604946 4.938826 15 S 2.737687 2.737570 3.873341 4.697668 4.697787 16 O 3.238383 3.238050 3.947168 4.524286 4.524604 17 O 3.879937 3.880085 5.116855 6.049412 6.049359 18 H 2.155928 3.416126 4.599362 4.846678 4.059512 19 H 3.416138 2.155930 2.719888 4.059513 4.846718 6 7 8 9 10 6 C 0.000000 7 C 2.486425 0.000000 8 C 3.743348 2.773859 0.000000 9 H 3.912137 4.606855 2.711128 0.000000 10 H 3.398371 5.308102 4.619000 2.494228 0.000000 11 H 2.141733 4.618985 5.308156 4.307673 2.466291 12 H 1.089394 2.711129 4.606901 5.001374 4.307672 13 H 3.431444 1.087220 2.706609 4.961050 6.021421 14 H 4.245834 2.706680 1.087225 3.678907 5.549294 15 S 3.873582 2.281470 2.281243 4.375540 5.664857 16 O 3.947822 3.151621 3.151021 4.441618 5.357063 17 O 5.116696 3.044036 3.044422 5.503153 7.025535 18 H 2.719908 1.084518 3.833277 5.535981 5.909503 19 H 4.599408 3.833281 1.084522 2.504807 4.785756 11 12 13 14 15 11 H 0.000000 12 H 2.494238 0.000000 13 H 5.549317 3.678916 0.000000 14 H 6.021407 4.961051 2.214918 0.000000 15 S 5.665046 4.375926 2.497864 2.497876 0.000000 16 O 5.357556 4.442668 3.709561 3.709308 1.430577 17 O 7.025473 5.502896 2.785900 2.786436 1.430847 18 H 4.785774 2.504864 1.794813 3.743742 2.891711 19 H 5.909553 5.536036 3.743674 1.794833 2.891405 16 17 18 19 16 O 0.000000 17 O 2.549371 0.000000 18 H 3.533982 3.517652 0.000000 19 H 3.533033 3.518264 4.873299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511375 0.7063730 0.6589144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5451459799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608215285979E-03 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 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=3.85D-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 0.003438271 0.003032063 0.002534043 2 6 0.003437223 -0.003027317 0.002539293 3 6 -0.001726614 -0.000671398 -0.001966364 4 6 0.000844640 -0.001955103 -0.000062903 5 6 0.000842962 0.001956047 -0.000062422 6 6 -0.001728207 0.000671729 -0.001966095 7 6 -0.013397193 0.008537424 0.011343483 8 6 -0.013398893 -0.008527286 0.011348236 9 1 -0.000077410 -0.000073164 -0.000057842 10 1 -0.000066387 0.000036132 0.000006850 11 1 -0.000066728 -0.000036121 0.000007403 12 1 -0.000077777 0.000073274 -0.000057495 13 1 0.001154179 -0.000665026 -0.000858823 14 1 0.001154125 0.000663848 -0.000859018 15 16 0.019853420 -0.000023158 -0.021298066 16 8 -0.001189439 -0.000006357 -0.004798401 17 8 0.002723703 0.000013017 0.001876643 18 1 -0.000860002 0.000736739 0.001166069 19 1 -0.000859872 -0.000735344 0.001165410 ------------------------------------------------------------------- Cartesian Forces: Max 0.021298066 RMS 0.005515705 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 = 0.000003320 at pt 70 Maximum DWI gradient std dev = 0.010983771 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73269 # 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 0.711569 -0.717660 -0.655831 2 6 0 0.711523 0.717024 -0.656415 3 6 0 1.838934 1.410657 -0.086468 4 6 0 2.898848 0.717447 0.425417 5 6 0 2.898941 -0.717094 0.425902 6 6 0 1.839081 -1.410779 -0.085446 7 6 0 -0.494389 -1.378598 -0.961793 8 6 0 -0.494477 1.377651 -0.962984 9 1 0 1.823432 2.499751 -0.083548 10 1 0 3.760201 1.234017 0.847195 11 1 0 3.760384 -1.233268 0.847982 12 1 0 1.823698 -2.499872 -0.081777 13 1 0 -1.090176 -1.116017 -1.833023 14 1 0 -1.090108 1.114343 -1.834109 15 16 0 -1.735549 0.000220 0.316391 16 8 0 -1.381602 0.001326 1.704783 17 8 0 -3.074108 -0.000639 -0.193897 18 1 0 -0.605362 -2.428268 -0.711751 19 1 0 -0.605472 2.427535 -0.713831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434685 0.000000 3 C 2.474845 1.441187 0.000000 4 C 2.830692 2.440235 1.366010 0.000000 5 C 2.440234 2.830706 2.431761 1.434541 0.000000 6 C 1.441193 2.474862 2.821437 2.431755 1.366008 7 C 1.408825 2.437030 3.740392 4.222773 3.725315 8 C 2.437051 1.408847 2.492825 3.725343 4.222824 9 H 3.451881 2.177759 1.089209 2.142936 3.429920 10 H 3.919476 3.438395 2.143408 1.089344 2.173958 11 H 3.438398 3.919490 3.399340 2.173959 1.089345 12 H 2.177763 3.451893 3.910562 3.429918 2.142938 13 H 2.188779 2.826759 4.244316 4.937049 4.601623 14 H 2.826767 2.188767 3.423643 4.601603 4.937035 15 S 2.729277 2.729161 3.863749 4.690835 4.690951 16 O 3.235863 3.235530 3.945459 4.524584 4.524899 17 O 3.880574 3.880718 5.112854 6.047760 6.047708 18 H 2.159540 3.410295 4.593790 4.844394 4.062328 19 H 3.410310 2.159541 2.720799 4.062332 4.844439 6 7 8 9 10 6 C 0.000000 7 C 2.492810 0.000000 8 C 3.740443 2.756249 0.000000 9 H 3.910563 4.602739 2.721254 0.000000 10 H 3.399334 5.310342 4.625978 2.493881 0.000000 11 H 2.143409 4.625959 5.310399 4.307548 2.467286 12 H 1.089208 2.721252 4.602787 4.999624 4.307547 13 H 3.423661 1.087636 2.707434 4.962213 6.019334 14 H 4.244315 2.707502 1.087642 3.670495 5.543393 15 S 3.863984 2.252858 2.252637 4.367374 5.657498 16 O 3.946108 3.130810 3.130214 4.439876 5.356597 17 O 5.112699 3.023804 3.024181 5.500003 7.022538 18 H 2.720816 1.084731 3.815813 5.529833 5.907689 19 H 4.593840 3.815819 1.084737 2.510388 4.787525 11 12 13 14 15 11 H 0.000000 12 H 2.493891 0.000000 13 H 5.543417 3.670501 0.000000 14 H 6.019316 4.962205 2.230360 0.000000 15 S 5.657681 4.367749 2.506485 2.506494 0.000000 16 O 5.357084 4.440917 3.721486 3.721227 1.432799 17 O 7.022476 5.499750 2.804779 2.805305 1.432528 18 H 4.787539 2.510443 1.792846 3.747633 2.869138 19 H 5.907744 5.529892 3.747570 1.792865 2.868848 16 17 18 19 16 O 0.000000 17 O 2.543535 0.000000 18 H 3.513562 3.500895 0.000000 19 H 3.512629 3.501503 4.855803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662559 0.7079771 0.6602499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8068512963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.246680591164E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.57D-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=3.51D-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 0.004658820 0.003727025 0.003767799 2 6 0.004657471 -0.003721234 0.003773471 3 6 -0.002406724 -0.000908763 -0.002888319 4 6 0.001251750 -0.002831246 -0.000103991 5 6 0.001250022 0.002832284 -0.000104099 6 6 -0.002408348 0.000908383 -0.002888007 7 6 -0.018857365 0.012206545 0.016053427 8 6 -0.018859878 -0.012191837 0.016061018 9 1 -0.000104121 -0.000098865 -0.000068959 10 1 -0.000100874 0.000058348 0.000024627 11 1 -0.000101202 -0.000058317 0.000025199 12 1 -0.000104498 0.000098964 -0.000068609 13 1 0.001601558 -0.000977260 -0.001203592 14 1 0.001601428 0.000975934 -0.001203792 15 16 0.027739431 -0.000028205 -0.029884826 16 8 -0.001513113 -0.000008612 -0.006929803 17 8 0.004047158 0.000015019 0.002480419 18 1 -0.001175912 0.001013386 0.001579285 19 1 -0.001175605 -0.001011550 0.001578751 ------------------------------------------------------------------- Cartesian Forces: Max 0.029884826 RMS 0.007755620 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 = 0.000002984 at pt 13 Maximum DWI gradient std dev = 0.007487621 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97696 # 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 0.714950 -0.715024 -0.652980 2 6 0 0.714904 0.714392 -0.653560 3 6 0 1.837178 1.410013 -0.088619 4 6 0 2.899779 0.715350 0.425326 5 6 0 2.899870 -0.714996 0.425810 6 6 0 1.837325 -1.410136 -0.087598 7 6 0 -0.508182 -1.369649 -0.949899 8 6 0 -0.508273 1.368713 -0.951084 9 1 0 1.822592 2.498939 -0.084099 10 1 0 3.759303 1.234559 0.847454 11 1 0 3.759483 -1.233809 0.848247 12 1 0 1.822855 -2.499059 -0.082326 13 1 0 -1.077137 -1.124331 -1.844566 14 1 0 -1.077070 1.122646 -1.845654 15 16 0 -1.727936 0.000212 0.308168 16 8 0 -1.382384 0.001322 1.700903 17 8 0 -3.071820 -0.000631 -0.192580 18 1 0 -0.615552 -2.419578 -0.698072 19 1 0 -0.615659 2.418861 -0.700156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429416 0.000000 3 C 2.468538 1.436157 0.000000 4 C 2.825276 2.436734 1.369605 0.000000 5 C 2.436732 2.825291 2.430971 1.430346 0.000000 6 C 1.436162 2.468555 2.820150 2.430965 1.369602 7 C 1.418714 2.434540 3.737518 4.225241 3.733091 8 C 2.434563 1.418738 2.499338 3.733122 4.225295 9 H 3.446745 2.176204 1.089033 2.145002 3.427815 10 H 3.914110 3.433946 2.145130 1.089290 2.171905 11 H 3.433948 3.914125 3.400408 2.171906 1.089290 12 H 2.176208 3.446757 3.909104 3.427813 2.145004 13 H 2.190660 2.830338 4.242580 4.934845 4.597690 14 H 2.830342 2.190646 3.415054 4.597669 4.934828 15 S 2.720856 2.720742 3.854220 4.684110 4.684224 16 O 3.233068 3.232736 3.943651 4.524804 4.525116 17 O 3.880973 3.881113 5.108716 6.046025 6.045974 18 H 2.162816 3.404976 4.588364 4.842246 4.065329 19 H 3.404993 2.162818 2.721794 4.065336 4.842294 6 7 8 9 10 6 C 0.000000 7 C 2.499321 0.000000 8 C 3.737571 2.738362 0.000000 9 H 3.909104 4.598706 2.731667 0.000000 10 H 3.400402 5.312608 4.633027 2.493451 0.000000 11 H 2.145131 4.633006 5.312668 4.307461 2.468368 12 H 1.089032 2.731664 4.598756 4.997998 4.307461 13 H 3.415071 1.088265 2.708724 4.963442 6.016850 14 H 4.242575 2.708790 1.088271 3.661325 5.536773 15 S 3.854451 2.224197 2.223980 4.359330 5.650153 16 O 3.944296 3.109749 3.109158 4.438040 5.355950 17 O 5.108564 3.003328 3.003698 5.496807 7.019374 18 H 2.721811 1.085033 3.798246 5.523886 5.905990 19 H 4.588418 3.798254 1.085038 2.516149 4.789359 11 12 13 14 15 11 H 0.000000 12 H 2.493461 0.000000 13 H 5.536797 3.661328 0.000000 14 H 6.016828 4.963430 2.246977 0.000000 15 S 5.650332 4.359697 2.514438 2.514444 0.000000 16 O 5.356433 4.439073 3.732374 3.732110 1.434962 17 O 7.019312 5.496557 2.823211 2.823726 1.434146 18 H 4.789371 2.516205 1.790300 3.751972 2.846981 19 H 5.906049 5.523948 3.751912 1.790318 2.846707 16 17 18 19 16 O 0.000000 17 O 2.537612 0.000000 18 H 3.493403 3.484262 0.000000 19 H 3.492484 3.484867 4.838439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815307 0.7095950 0.6615725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0727735868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.651632921085E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=5.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.41D-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=3.57D-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=5.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.82D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005342140 0.003813848 0.004949108 2 6 0.005340333 -0.003807069 0.004954934 3 6 -0.002922184 -0.001034621 -0.003705104 4 6 0.001615411 -0.003529927 -0.000189988 5 6 0.001613656 0.003531006 -0.000190556 6 6 -0.002923832 0.001033649 -0.003704775 7 6 -0.023430586 0.015521594 0.020252565 8 6 -0.023433303 -0.015502454 0.020262370 9 1 -0.000118845 -0.000112710 -0.000074587 10 1 -0.000132479 0.000081168 0.000043092 11 1 -0.000132797 -0.000081121 0.000043696 12 1 -0.000119241 0.000112810 -0.000074213 13 1 0.001951606 -0.001256015 -0.001365071 14 1 0.001951321 0.001254579 -0.001365303 15 16 0.034578841 -0.000032885 -0.037528669 16 8 -0.001663264 -0.000010878 -0.009105349 17 8 0.005425233 0.000016756 0.002903187 18 1 -0.001471236 0.001261214 0.001947557 19 1 -0.001470772 -0.001258944 0.001947107 ------------------------------------------------------------------- Cartesian Forces: Max 0.037528669 RMS 0.009705721 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 = 0.000005113 at pt 27 Maximum DWI gradient std dev = 0.005917908 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22122 # 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 0.717970 -0.712946 -0.649991 2 6 0 0.717923 0.712318 -0.650567 3 6 0 1.835483 1.409443 -0.090815 4 6 0 2.900735 0.713287 0.425189 5 6 0 2.900826 -0.712932 0.425673 6 6 0 1.835629 -1.409566 -0.089793 7 6 0 -0.521871 -1.360511 -0.937876 8 6 0 -0.521963 1.359586 -0.939055 9 1 0 1.821836 2.498213 -0.084589 10 1 0 3.758367 1.235148 0.847778 11 1 0 3.758545 -1.234399 0.848575 12 1 0 1.822096 -2.498332 -0.082813 13 1 0 -1.064322 -1.132929 -1.854465 14 1 0 -1.064257 1.131234 -1.855554 15 16 0 -1.720318 0.000205 0.299868 16 8 0 -1.383062 0.001317 1.696775 17 8 0 -3.069346 -0.000624 -0.191347 18 1 0 -0.625896 -2.410807 -0.684414 19 1 0 -0.626000 2.410105 -0.686501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425265 0.000000 3 C 2.462934 1.431169 0.000000 4 C 2.820392 2.433500 1.373192 0.000000 5 C 2.433498 2.820408 2.430266 1.426219 0.000000 6 C 1.431175 2.462951 2.819009 2.430260 1.373190 7 C 1.428085 2.432336 3.734605 4.227626 3.740786 8 C 2.432362 1.428110 2.505902 3.740819 4.227683 9 H 3.442345 2.174483 1.088874 2.147058 3.425791 10 H 3.909270 3.429678 2.146816 1.089244 2.169923 11 H 3.429680 3.909286 3.401546 2.169924 1.089245 12 H 2.174486 3.442357 3.907806 3.425788 2.147061 13 H 2.191737 2.833850 4.240635 4.932242 4.593237 14 H 2.833852 2.191722 3.405906 4.593216 4.932223 15 S 2.712207 2.712093 3.844776 4.677427 4.677538 16 O 3.229832 3.229501 3.941742 4.524904 4.525213 17 O 3.880918 3.881053 5.104483 6.044142 6.044092 18 H 2.165616 3.400133 4.583127 4.840280 4.068518 19 H 3.400153 2.165618 2.723062 4.068527 4.840330 6 7 8 9 10 6 C 0.000000 7 C 2.505884 0.000000 8 C 3.734660 2.720098 0.000000 9 H 3.907807 4.594651 2.742257 0.000000 10 H 3.401540 5.314739 4.639987 2.492949 0.000000 11 H 2.146817 4.639965 5.314802 4.307438 2.469547 12 H 1.088873 2.742253 4.594704 4.996546 4.307438 13 H 3.405923 1.089120 2.710123 4.964631 6.014004 14 H 4.240626 2.710186 1.089128 3.651641 5.529602 15 S 3.845003 2.195412 2.195199 4.351402 5.642808 16 O 3.942383 3.088302 3.087715 4.436115 5.355131 17 O 5.104332 2.982654 2.983018 5.493564 7.016023 18 H 2.723079 1.085442 3.780411 5.518121 5.904436 19 H 4.583183 3.780421 1.085448 2.522293 4.791369 11 12 13 14 15 11 H 0.000000 12 H 2.492959 0.000000 13 H 5.529626 3.651642 0.000000 14 H 6.013979 4.964614 2.264163 0.000000 15 S 5.642984 4.351762 2.521007 2.521009 0.000000 16 O 5.355610 4.437141 3.741580 3.741309 1.437043 17 O 7.015963 5.493317 2.840458 2.840963 1.435677 18 H 4.791379 2.522351 1.787235 3.756298 2.824809 19 H 5.904498 5.518186 3.756243 1.787251 2.824548 16 17 18 19 16 O 0.000000 17 O 2.531514 0.000000 18 H 3.472996 3.467354 0.000000 19 H 3.472090 3.467958 4.820912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970806 0.7112573 0.6628939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3478163698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.113543804945E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-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=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-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 0.005341186 0.003368014 0.005962275 2 6 0.005338967 -0.003360404 0.005967797 3 6 -0.003191347 -0.001030754 -0.004308129 4 6 0.001877145 -0.003932281 -0.000335696 5 6 0.001875392 0.003933337 -0.000336521 6 6 -0.003192985 0.001029371 -0.004307777 7 6 -0.026661282 0.018210792 0.023644055 8 6 -0.026663720 -0.018187702 0.023655261 9 1 -0.000119706 -0.000112985 -0.000077979 10 1 -0.000156454 0.000101742 0.000057080 11 1 -0.000156763 -0.000101683 0.000057718 12 1 -0.000120117 0.000113094 -0.000077578 13 1 0.002147422 -0.001457437 -0.001319574 14 1 0.002146957 0.001456013 -0.001319859 15 16 0.039881049 -0.000036808 -0.043713900 16 8 -0.001627399 -0.000013070 -0.011193675 17 8 0.006748720 0.000018105 0.003120805 18 1 -0.001733826 0.001467119 0.002263038 19 1 -0.001733239 -0.001464462 0.002262661 ------------------------------------------------------------------- Cartesian Forces: Max 0.043713900 RMS 0.011218518 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004698267 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46548 # 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 0.720513 -0.711412 -0.646871 2 6 0 0.720464 0.710788 -0.647446 3 6 0 1.833893 1.408962 -0.093017 4 6 0 2.901691 0.711319 0.424982 5 6 0 2.901781 -0.710964 0.425466 6 6 0 1.834037 -1.409087 -0.091994 7 6 0 -0.535360 -1.351189 -0.925679 8 6 0 -0.535453 1.350276 -0.926852 9 1 0 1.821184 2.497594 -0.085049 10 1 0 3.757416 1.235782 0.848129 11 1 0 3.757592 -1.235032 0.848929 12 1 0 1.821442 -2.497712 -0.083270 13 1 0 -1.052102 -1.141585 -1.862443 14 1 0 -1.052040 1.139881 -1.863533 15 16 0 -1.712679 0.000198 0.291452 16 8 0 -1.383625 0.001312 1.692345 17 8 0 -3.066669 -0.000617 -0.190200 18 1 0 -0.636560 -2.401885 -0.670520 19 1 0 -0.636660 2.401200 -0.672610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422199 0.000000 3 C 2.458120 1.426381 0.000000 4 C 2.816127 2.430608 1.376671 0.000000 5 C 2.430605 2.816143 2.429671 1.422284 0.000000 6 C 1.426386 2.458137 2.818049 2.429665 1.376669 7 C 1.436756 2.430279 3.731638 4.229840 3.748256 8 C 2.430308 1.436782 2.512474 3.748291 4.229900 9 H 3.438726 2.172683 1.088735 2.149047 3.423910 10 H 3.905044 3.425703 2.148415 1.089210 2.168081 11 H 3.425704 3.905060 3.402732 2.168082 1.089211 12 H 2.172686 3.438738 3.906707 3.423908 2.149049 13 H 2.191992 2.837163 4.238529 4.929305 4.588372 14 H 2.837163 2.191976 3.396430 4.588350 4.929284 15 S 2.703195 2.703082 3.835440 4.670753 4.670862 16 O 3.226035 3.225704 3.939723 4.524849 4.525155 17 O 3.880274 3.880406 5.100183 6.042072 6.042023 18 H 2.167927 3.395700 4.578122 4.838532 4.071886 19 H 3.395723 2.167929 2.724719 4.071896 4.838585 6 7 8 9 10 6 C 0.000000 7 C 2.512454 0.000000 8 C 3.731696 2.701466 0.000000 9 H 3.906708 4.590544 2.752946 0.000000 10 H 3.402726 5.316648 4.646761 2.492385 0.000000 11 H 2.148417 4.646737 5.316715 4.307492 2.470814 12 H 1.088734 2.752941 4.590600 4.995306 4.307491 13 H 3.396446 1.090176 2.711389 4.965735 6.010868 14 H 4.238517 2.711450 1.090183 3.641676 5.522062 15 S 3.835663 2.166503 2.166296 4.343607 5.635467 16 O 3.940360 3.066409 3.065827 4.434112 5.354149 17 O 5.100035 2.961840 2.962199 5.490285 7.012485 18 H 2.724737 1.085960 3.762266 5.512547 5.903045 19 H 4.578182 3.762277 1.085966 2.528936 4.793616 11 12 13 14 15 11 H 0.000000 12 H 2.492395 0.000000 13 H 5.522085 3.641674 0.000000 14 H 6.010842 4.965715 2.281467 0.000000 15 S 5.635640 4.343960 2.525727 2.525724 0.000000 16 O 5.354625 4.435131 3.748685 3.748408 1.439020 17 O 7.012425 5.490041 2.855991 2.856486 1.437108 18 H 4.793625 2.528996 1.783735 3.760320 2.802396 19 H 5.903111 5.512616 3.760269 1.783750 2.802149 16 17 18 19 16 O 0.000000 17 O 2.525197 0.000000 18 H 3.452042 3.449960 0.000000 19 H 3.451149 3.450563 4.803086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129741 0.7129815 0.6642196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6347821816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.167624001857E-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=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-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 0.004764169 0.002629838 0.006785665 2 6 0.004761673 -0.002621533 0.006790567 3 6 -0.003231989 -0.000913966 -0.004677435 4 6 0.002024084 -0.004040318 -0.000538248 5 6 0.002022397 0.004041268 -0.000539115 6 6 -0.003233588 0.000912391 -0.004677010 7 6 -0.028552656 0.020170882 0.026173543 8 6 -0.028554458 -0.020144455 0.026185324 9 1 -0.000108776 -0.000101895 -0.000082101 10 1 -0.000171275 0.000118054 0.000063633 11 1 -0.000171593 -0.000117980 0.000064288 12 1 -0.000109197 0.000101993 -0.000081677 13 1 0.002184604 -0.001573655 -0.001109855 14 1 0.002183982 0.001572381 -0.001110204 15 16 0.043582598 -0.000039957 -0.048334271 16 8 -0.001423449 -0.000015098 -0.013104030 17 8 0.007940447 0.000019076 0.003142342 18 1 -0.001953825 0.001624271 0.002524458 19 1 -0.001953147 -0.001621298 0.002524124 ------------------------------------------------------------------- Cartesian Forces: Max 0.048334271 RMS 0.012281870 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 = 0.003791418 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70974 # 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 0.722526 -0.710352 -0.643617 2 6 0 0.722476 0.709732 -0.644189 3 6 0 1.832428 1.408585 -0.095197 4 6 0 2.902629 0.709486 0.424684 5 6 0 2.902718 -0.709131 0.425168 6 6 0 1.832572 -1.408710 -0.094175 7 6 0 -0.548585 -1.341725 -0.913292 8 6 0 -0.548678 1.340825 -0.914461 9 1 0 1.820653 2.497094 -0.085510 10 1 0 3.756470 1.236450 0.848470 11 1 0 3.756644 -1.235699 0.849274 12 1 0 1.820908 -2.497212 -0.083729 13 1 0 -1.040768 -1.150151 -1.868377 14 1 0 -1.040709 1.148439 -1.869469 15 16 0 -1.705018 0.000191 0.282907 16 8 0 -1.384057 0.001306 1.687581 17 8 0 -3.063783 -0.000611 -0.189149 18 1 0 -0.647610 -2.392803 -0.656236 19 1 0 -0.647707 2.392135 -0.658327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420085 0.000000 3 C 2.454087 1.421893 0.000000 4 C 2.812483 2.428077 1.379981 0.000000 5 C 2.428073 2.812500 2.429203 1.418618 0.000000 6 C 1.421897 2.454104 2.817296 2.429197 1.379979 7 C 1.444673 2.428269 3.728633 4.231847 3.755416 8 C 2.428301 1.444700 2.519017 3.755452 4.231910 9 H 3.435852 2.170893 1.088615 2.150933 3.422212 10 H 3.901432 3.422072 2.149901 1.089187 2.166416 11 H 3.422073 3.901449 3.403950 2.166418 1.089187 12 H 2.170895 3.435864 3.905831 3.422210 2.150935 13 H 2.191498 2.840217 4.236336 4.926130 4.583223 14 H 2.840214 2.191483 3.386832 4.583201 4.926108 15 S 2.693750 2.693638 3.826233 4.664077 4.664184 16 O 3.221588 3.221257 3.937576 4.524611 4.524914 17 O 3.878970 3.879098 5.095835 6.039793 6.039745 18 H 2.169809 3.391608 4.573391 4.837023 4.075416 19 H 3.391634 2.169811 2.726821 4.075427 4.837079 6 7 8 9 10 6 C 0.000000 7 C 2.518997 0.000000 8 C 3.728695 2.682550 0.000000 9 H 3.905832 4.586397 2.763666 0.000000 10 H 3.403944 5.318297 4.653291 2.491772 0.000000 11 H 2.149903 4.653265 5.318367 4.307624 2.472149 12 H 1.088614 2.763662 4.586456 4.994306 4.307624 13 H 3.386846 1.091389 2.712391 4.966763 6.007545 14 H 4.236322 2.712449 1.091397 3.631634 5.514332 15 S 3.826452 2.137515 2.137314 4.335967 5.628148 16 O 3.938210 3.044058 3.043483 4.432039 5.353008 17 O 5.095690 2.940951 2.941305 5.486983 7.008767 18 H 2.726840 1.086577 3.743854 5.507190 5.901825 19 H 4.573453 3.743867 1.086584 2.536126 4.796125 11 12 13 14 15 11 H 0.000000 12 H 2.491783 0.000000 13 H 5.514354 3.631629 0.000000 14 H 6.007518 4.966739 2.298590 0.000000 15 S 5.628317 4.336312 2.528347 2.528340 0.000000 16 O 5.353480 4.433050 3.753470 3.753186 1.440877 17 O 7.008708 5.486742 2.869466 2.869951 1.438429 18 H 4.796134 2.536188 1.779900 3.763888 2.779662 19 H 5.901893 5.507262 3.763841 1.779914 2.779429 16 17 18 19 16 O 0.000000 17 O 2.518650 0.000000 18 H 3.430392 3.432002 0.000000 19 H 3.429512 3.432605 4.784938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292428 0.7147769 0.6655518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9350063406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.225377639708E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.14D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003811422 0.001824788 0.007444523 2 6 0.003808825 -0.001815918 0.007448622 3 6 -0.003106834 -0.000716763 -0.004841037 4 6 0.002067825 -0.003914962 -0.000786627 5 6 0.002066202 0.003915765 -0.000787397 6 6 -0.003108384 0.000715139 -0.004840510 7 6 -0.029308370 0.021390334 0.027898314 8 6 -0.029309318 -0.021361206 0.027909879 9 1 -0.000089806 -0.000082986 -0.000088985 10 1 -0.000177101 0.000129092 0.000061642 11 1 -0.000177412 -0.000129015 0.000062311 12 1 -0.000090232 0.000083091 -0.000088543 13 1 0.002088188 -0.001617316 -0.000798581 14 1 0.002087441 0.001616267 -0.000799038 15 16 0.045810895 -0.000042276 -0.051468751 16 8 -0.001077757 -0.000016943 -0.014777348 17 8 0.008951713 0.000019676 0.002985388 18 1 -0.002124015 0.001730353 0.002733211 19 1 -0.002123284 -0.001727118 0.002732927 ------------------------------------------------------------------- Cartesian Forces: Max 0.051468751 RMS 0.012940426 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 = 0.003170439 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95400 # 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 0.723997 -0.709682 -0.640209 2 6 0 0.723946 0.709066 -0.640780 3 6 0 1.831092 1.408319 -0.097341 4 6 0 2.903536 0.707809 0.424279 5 6 0 2.903625 -0.707453 0.424762 6 6 0 1.831236 -1.408445 -0.096318 7 6 0 -0.561504 -1.332181 -0.900713 8 6 0 -0.561598 1.331294 -0.901876 9 1 0 1.820248 2.496720 -0.086003 10 1 0 3.755544 1.237139 0.848767 11 1 0 3.755717 -1.236389 0.849574 12 1 0 1.820501 -2.496838 -0.084220 13 1 0 -1.030530 -1.158544 -1.872261 14 1 0 -1.030475 1.156828 -1.873355 15 16 0 -1.697348 0.000184 0.274235 16 8 0 -1.384341 0.001300 1.682462 17 8 0 -3.060689 -0.000604 -0.188211 18 1 0 -0.659055 -2.383584 -0.641455 19 1 0 -0.659148 2.382933 -0.643548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418749 0.000000 3 C 2.450774 1.417764 0.000000 4 C 2.809414 2.425895 1.383090 0.000000 5 C 2.425891 2.809432 2.428870 1.415262 0.000000 6 C 1.417768 2.450792 2.816764 2.428864 1.383088 7 C 1.451854 2.426239 3.725623 4.233635 3.762218 8 C 2.426274 1.451882 2.525505 3.762257 4.233701 9 H 3.433646 2.169185 1.088514 2.152697 3.420719 10 H 3.898390 3.418801 2.151264 1.089173 2.164945 11 H 3.418801 3.898408 3.405188 2.164946 1.089174 12 H 2.169187 3.433659 3.905194 3.420716 2.152700 13 H 2.190386 2.843009 4.234148 4.922829 4.577922 14 H 2.843005 2.190371 3.377283 4.577902 4.922807 15 S 2.683846 2.683734 3.817172 4.657401 4.657505 16 O 3.216424 3.216093 3.935277 4.524165 4.524465 17 O 3.876976 3.877101 5.091448 6.037298 6.037252 18 H 2.171355 3.387798 4.568963 4.835758 4.079083 19 H 3.387827 2.171356 2.729379 4.079095 4.835817 6 7 8 9 10 6 C 0.000000 7 C 2.525485 0.000000 8 C 3.725687 2.663476 0.000000 9 H 3.905194 4.582246 2.774357 0.000000 10 H 3.405182 5.319680 4.659542 2.491127 0.000000 11 H 2.151265 4.659515 5.319754 4.307836 2.473528 12 H 1.088514 2.774353 4.582309 4.993559 4.307835 13 H 3.377296 1.092721 2.713087 4.967757 6.004148 14 H 4.234132 2.713140 1.092729 3.621679 5.506576 15 S 3.817388 2.108516 2.108322 4.328504 5.620870 16 O 3.935908 3.021262 3.020694 4.429895 5.351706 17 O 5.091305 2.920048 2.920398 5.483668 7.004881 18 H 2.729399 1.087280 3.725270 5.502076 5.900770 19 H 4.569028 3.725284 1.087288 2.543856 4.798891 11 12 13 14 15 11 H 0.000000 12 H 2.491137 0.000000 13 H 5.506596 3.621671 0.000000 14 H 6.004120 4.967730 2.315372 0.000000 15 S 5.621036 4.328842 2.528782 2.528772 0.000000 16 O 5.352174 4.430900 3.755859 3.755569 1.442594 17 O 7.004823 5.483431 2.880693 2.881168 1.439637 18 H 4.798900 2.543922 1.775837 3.766967 2.756608 19 H 5.900842 5.502152 3.766925 1.775851 2.756389 16 17 18 19 16 O 0.000000 17 O 2.511884 0.000000 18 H 3.407976 3.413483 0.000000 19 H 3.407110 3.414085 4.766517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458940 0.7166482 0.6668899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2488999993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.285076488395E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002669875 0.001095575 0.007973302 2 6 0.002667342 -0.001086221 0.007976536 3 6 -0.002881971 -0.000473589 -0.004840518 4 6 0.002027334 -0.003628482 -0.001068431 5 6 0.002025778 0.003629104 -0.001069005 6 6 -0.002883475 0.000472037 -0.004839862 7 6 -0.029159691 0.021897344 0.028902704 8 6 -0.029159667 -0.021866153 0.028913340 9 1 -0.000066613 -0.000059718 -0.000099775 10 1 -0.000175068 0.000134515 0.000050899 11 1 -0.000175370 -0.000134444 0.000051571 12 1 -0.000067039 0.000059828 -0.000099324 13 1 0.001893299 -0.001608210 -0.000442361 14 1 0.001892485 0.001607435 -0.000442965 15 16 0.046735002 -0.000043825 -0.053242990 16 8 -0.000616039 -0.000018576 -0.016173678 17 8 0.009753095 0.000019943 0.002667151 18 1 -0.002240013 0.001785697 0.002891826 19 1 -0.002239263 -0.001782262 0.002891581 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242990 RMS 0.013247504 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 = 0.002670171 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19825 # 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 0.724935 -0.709315 -0.636624 2 6 0 0.724882 0.708704 -0.637193 3 6 0 1.829881 1.408166 -0.099437 4 6 0 2.904403 0.706296 0.423748 5 6 0 2.904490 -0.705940 0.424231 6 6 0 1.830024 -1.408292 -0.098414 7 6 0 -0.574091 -1.322635 -0.887943 8 6 0 -0.574185 1.321762 -0.889102 9 1 0 1.819968 2.496474 -0.086560 10 1 0 3.754654 1.237837 0.848983 11 1 0 3.754826 -1.237086 0.849794 12 1 0 1.820220 -2.496592 -0.084774 13 1 0 -1.021527 -1.166748 -1.874165 14 1 0 -1.021476 1.165028 -1.875262 15 16 0 -1.689684 0.000177 0.265444 16 8 0 -1.384455 0.001294 1.676975 17 8 0 -3.057393 -0.000597 -0.187409 18 1 0 -0.670866 -2.374274 -0.626096 19 1 0 -0.670954 2.373641 -0.628190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418019 0.000000 3 C 2.448102 1.414019 0.000000 4 C 2.806853 2.424028 1.385980 0.000000 5 C 2.424023 2.806872 2.428674 1.412236 0.000000 6 C 1.414023 2.448120 2.816458 2.428668 1.385978 7 C 1.458352 2.424159 3.722647 4.235211 3.768640 8 C 2.424197 1.458381 2.531910 3.768679 4.235281 9 H 3.432020 2.167610 1.088430 2.154333 3.419438 10 H 3.895848 3.415878 2.152502 1.089169 2.163669 11 H 3.415877 3.895868 3.406437 2.163670 1.089169 12 H 2.167612 3.432033 3.904797 3.419435 2.154336 13 H 2.188808 2.845587 4.232064 4.919514 4.572590 14 H 2.845582 2.188793 3.367923 4.572571 4.919492 15 S 2.673478 2.673367 3.808268 4.650731 4.650833 16 O 3.210487 3.210157 3.932795 4.523484 4.523781 17 O 3.874284 3.874406 5.087023 6.034585 6.034540 18 H 2.172661 3.384226 4.564861 4.834731 4.082854 19 H 3.384258 2.172662 2.732380 4.082866 4.834793 6 7 8 9 10 6 C 0.000000 7 C 2.531889 0.000000 8 C 3.722715 2.644398 0.000000 9 H 3.904798 4.578137 2.784958 0.000000 10 H 3.406430 5.320806 4.665494 2.490465 0.000000 11 H 2.152503 4.665466 5.320883 4.308121 2.474924 12 H 1.088429 2.784956 4.578203 4.993066 4.308120 13 H 3.367933 1.094135 2.713512 4.968785 6.000789 14 H 4.232046 2.713562 1.094142 3.611926 5.498930 15 S 3.808480 2.079586 2.079400 4.321234 5.613657 16 O 3.933422 2.998046 2.997486 4.427675 5.350239 17 O 5.086882 2.899193 2.899540 5.480346 7.000844 18 H 2.732401 1.088059 3.706643 5.497230 5.899867 19 H 4.564929 3.706658 1.088067 2.552087 4.801886 11 12 13 14 15 11 H 0.000000 12 H 2.490476 0.000000 13 H 5.498949 3.611914 0.000000 14 H 6.000761 4.968756 2.331776 0.000000 15 S 5.613819 4.321565 2.527068 2.527054 0.000000 16 O 5.350703 4.428672 3.755879 3.755585 1.444156 17 O 7.000787 5.480112 2.889603 2.890068 1.440731 18 H 4.801895 2.552156 1.771653 3.769615 2.733285 19 H 5.899942 5.497310 3.769577 1.771666 2.733080 16 17 18 19 16 O 0.000000 17 O 2.504926 0.000000 18 H 3.384770 3.394451 0.000000 19 H 3.383918 3.395053 4.747916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629193 0.7185980 0.6682325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5763115621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.345266149624E-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=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001479068 0.000507302 0.008399678 2 6 0.001476751 -0.000497495 0.008402056 3 6 -0.002609946 -0.000214151 -0.004714726 4 6 0.001921143 -0.003243814 -0.001372486 5 6 0.001919676 0.003244212 -0.001372806 6 6 -0.002611423 0.000212790 -0.004713914 7 6 -0.028300612 0.021733943 0.029264101 8 6 -0.028299553 -0.021701313 0.029273178 9 1 -0.000042370 -0.000034939 -0.000114910 10 1 -0.000166510 0.000134493 0.000031600 11 1 -0.000166813 -0.000134427 0.000032257 12 1 -0.000042793 0.000035040 -0.000114456 13 1 0.001635081 -0.001566245 -0.000084079 14 1 0.001634262 0.001565777 -0.000084853 15 16 0.046507593 -0.000044712 -0.053776292 16 8 -0.000061547 -0.000019959 -0.017263840 17 8 0.010327067 0.000019927 0.002203185 18 1 -0.002299907 0.001792144 0.003003272 19 1 -0.002299166 -0.001788573 0.003003034 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776292 RMS 0.013248371 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 = 0.002284120 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44251 # 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 0.725358 -0.709176 -0.632824 2 6 0 0.725305 0.708569 -0.633393 3 6 0 1.828780 1.408125 -0.101481 4 6 0 2.905221 0.704948 0.423073 5 6 0 2.905308 -0.704592 0.423556 6 6 0 1.828922 -1.408252 -0.100457 7 6 0 -0.586328 -1.313176 -0.874984 8 6 0 -0.586421 1.312318 -0.876139 9 1 0 1.819810 2.496354 -0.087215 10 1 0 3.753813 1.238531 0.849078 11 1 0 3.753982 -1.237780 0.849893 12 1 0 1.820059 -2.496471 -0.085427 13 1 0 -1.013833 -1.174802 -1.874201 14 1 0 -1.013786 1.173080 -1.875303 15 16 0 -1.682047 0.000169 0.256547 16 8 0 -1.384374 0.001287 1.671110 17 8 0 -3.053904 -0.000591 -0.186773 18 1 0 -0.682994 -2.364930 -0.610076 19 1 0 -0.683079 2.364317 -0.612171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417745 0.000000 3 C 2.445983 1.410661 0.000000 4 C 2.804723 2.422430 1.388647 0.000000 5 C 2.422425 2.804742 2.428611 1.409541 0.000000 6 C 1.410664 2.446001 2.816378 2.428605 1.388645 7 C 1.464233 2.422024 3.719749 4.236590 3.774666 8 C 2.422066 1.464262 2.538202 3.774707 4.236662 9 H 3.430880 2.166201 1.088359 2.155840 3.418370 10 H 3.893730 3.413274 2.153619 1.089173 2.162581 11 H 3.413273 3.893751 3.407687 2.162582 1.089174 12 H 2.166203 3.430894 3.904639 3.418367 2.155843 13 H 2.186918 2.848034 4.230189 4.916291 4.567325 14 H 2.848029 2.186905 3.358850 4.567308 4.916270 15 S 2.662659 2.662549 3.799530 4.644079 4.644180 16 O 3.203723 3.203393 3.930092 4.522539 4.522834 17 O 3.870902 3.871020 5.082554 6.031656 6.031611 18 H 2.173820 3.380865 4.561099 4.833926 4.086689 19 H 3.380900 2.173821 2.735789 4.086702 4.833990 6 7 8 9 10 6 C 0.000000 7 C 2.538181 0.000000 8 C 3.719820 2.625494 0.000000 9 H 3.904639 4.574123 2.795405 0.000000 10 H 3.407680 5.321694 4.671129 2.489806 0.000000 11 H 2.153621 4.671100 5.321774 4.308474 2.476311 12 H 1.088358 2.795404 4.574193 4.992825 4.308473 13 H 3.358857 1.095602 2.713775 4.969934 5.997573 14 H 4.230171 2.713822 1.095608 3.602441 5.491497 15 S 3.799737 2.050814 2.050636 4.314175 5.606532 16 O 3.930715 2.974438 2.973888 4.425365 5.348595 17 O 5.082416 2.878445 2.878789 5.477018 6.996672 18 H 2.735812 1.088902 3.688126 5.492676 5.899095 19 H 4.561171 3.688141 1.088910 2.560754 4.805065 11 12 13 14 15 11 H 0.000000 12 H 2.489817 0.000000 13 H 5.491513 3.602425 0.000000 14 H 5.997546 4.969903 2.347883 0.000000 15 S 5.606691 4.314499 2.523323 2.523307 0.000000 16 O 5.349055 4.426353 3.753627 3.753329 1.445544 17 O 6.996615 5.476787 2.896217 2.896674 1.441710 18 H 4.805074 2.560826 1.767448 3.771968 2.709767 19 H 5.899173 5.492760 3.771934 1.767461 2.709576 16 17 18 19 16 O 0.000000 17 O 2.497812 0.000000 18 H 3.360763 3.374982 0.000000 19 H 3.359925 3.375584 4.729248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802982 0.7206283 0.6695767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9167489503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.404702227609E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-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 0.000332689 0.000073546 0.008741058 2 6 0.000330696 -0.000063319 0.008742597 3 6 -0.002327753 0.000038544 -0.004495039 4 6 0.001765747 -0.002810062 -0.001689032 5 6 0.001764345 0.002810231 -0.001689092 6 6 -0.002329243 -0.000039656 -0.004494069 7 6 -0.026877463 0.020944932 0.029044073 8 6 -0.026875387 -0.020911499 0.029051038 9 1 -0.000019378 -0.000010732 -0.000134271 10 1 -0.000152629 0.000129504 0.000004059 11 1 -0.000152920 -0.000129456 0.000004694 12 1 -0.000019797 0.000010833 -0.000133821 13 1 0.001344689 -0.001508751 0.000246839 14 1 0.001343920 0.001508582 0.000245861 15 16 0.045251528 -0.000044906 -0.053168981 16 8 0.000564455 -0.000021091 -0.018024567 17 8 0.010663003 0.000019646 0.001607978 18 1 -0.002303604 0.001752302 0.003070457 19 1 -0.002302899 -0.001748647 0.003070215 ------------------------------------------------------------------- Cartesian Forces: Max 0.053168981 RMS 0.012977960 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= -0.0000947589 Current lowest Hessian eigenvalue = 0.0004005959 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 = 0.001994201 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68677 # 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 0.725289 -0.709202 -0.628766 2 6 0 0.725235 0.708600 -0.629334 3 6 0 1.827771 1.408194 -0.103472 4 6 0 2.905986 0.703761 0.422230 5 6 0 2.906073 -0.703405 0.422713 6 6 0 1.827913 -1.408322 -0.102448 7 6 0 -0.598199 -1.303905 -0.861837 8 6 0 -0.598291 1.303062 -0.862989 9 1 0 1.819763 2.496355 -0.088007 10 1 0 3.753031 1.239208 0.849005 11 1 0 3.753199 -1.238456 0.849823 12 1 0 1.820010 -2.496472 -0.086217 13 1 0 -1.007472 -1.182804 -1.872502 14 1 0 -1.007429 1.181081 -1.873609 15 16 0 -1.674461 0.000162 0.247561 16 8 0 -1.384066 0.001280 1.664855 17 8 0 -3.050229 -0.000584 -0.186342 18 1 0 -0.695380 -2.355621 -0.593294 19 1 0 -0.695461 2.355028 -0.595390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417802 0.000000 3 C 2.444334 1.407675 0.000000 4 C 2.802944 2.421051 1.391092 0.000000 5 C 2.421045 2.802965 2.428674 1.407166 0.000000 6 C 1.407678 2.444353 2.816516 2.428667 1.391090 7 C 1.469563 2.419857 3.716979 4.237790 3.780290 8 C 2.419903 1.469592 2.544346 3.780332 4.237865 9 H 3.430145 2.164970 1.088300 2.157225 3.417509 10 H 3.891958 3.410950 2.154622 1.089186 2.161668 11 H 3.410950 3.891979 3.408930 2.161669 1.089186 12 H 2.164972 3.430159 3.904712 3.417507 2.157228 13 H 2.184866 2.850465 4.228634 4.913255 4.562200 14 H 2.850459 2.184854 3.350124 4.562185 4.913235 15 S 2.651404 2.651296 3.790964 4.637462 4.637561 16 O 3.196070 3.195740 3.927122 4.521299 4.521591 17 O 3.866836 3.866952 5.078033 6.028513 6.028469 18 H 2.174915 3.377706 4.557689 4.833316 4.090544 19 H 3.377743 2.174915 2.739558 4.090557 4.833383 6 7 8 9 10 6 C 0.000000 7 C 2.544326 0.000000 8 C 3.717054 2.606967 0.000000 9 H 3.904712 4.570266 2.805625 0.000000 10 H 3.408923 5.322369 4.676431 2.489164 0.000000 11 H 2.154623 4.676402 5.322453 4.308889 2.477664 12 H 1.088300 2.805626 4.570340 4.992827 4.308888 13 H 3.350128 1.097093 2.714051 4.971307 5.994592 14 H 4.228615 2.714094 1.097099 3.593235 5.484341 15 S 3.791168 2.022298 2.022131 4.307341 5.599522 16 O 3.927741 2.950468 2.949928 4.422946 5.346760 17 O 5.077897 2.857864 2.858207 5.473683 6.992380 18 H 2.739582 1.089802 3.669894 5.488437 5.898422 19 H 4.557764 3.669910 1.089809 2.569778 4.808369 11 12 13 14 15 11 H 0.000000 12 H 2.489176 0.000000 13 H 5.484355 3.593215 0.000000 14 H 5.994567 4.971275 2.363886 0.000000 15 S 5.599677 4.307657 2.517726 2.517710 0.000000 16 O 5.347216 4.423926 3.749236 3.748935 1.446738 17 O 6.992325 5.473455 2.900627 2.901075 1.442571 18 H 4.808378 2.569854 1.763314 3.774235 2.686140 19 H 5.898504 5.488524 3.774205 1.763326 2.685964 16 17 18 19 16 O 0.000000 17 O 2.490588 0.000000 18 H 3.335942 3.355164 0.000000 19 H 3.335119 3.355766 4.710650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980006 0.7227414 0.6709190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2694832222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.462293714967E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=3.72D-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=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710365 -0.000219584 0.009005294 2 6 -0.000711956 0.000230206 0.009006014 3 6 -0.002059165 0.000268082 -0.004204994 4 6 0.001575738 -0.002363573 -0.002009421 5 6 0.001574384 0.002363508 -0.002009235 6 6 -0.002060712 -0.000268893 -0.004203865 7 6 -0.024997151 0.019574869 0.028289739 8 6 -0.024994134 -0.019541288 0.028294131 9 1 0.000000917 0.000011490 -0.000157287 10 1 -0.000134365 0.000120191 -0.000031399 11 1 -0.000134645 -0.000120169 -0.000030796 12 1 0.000000503 -0.000011390 -0.000156847 13 1 0.001048156 -0.001449673 0.000531655 14 1 0.001047487 0.001449785 0.000530456 15 16 0.043063267 -0.000044411 -0.051505098 16 8 0.001241669 -0.000021956 -0.018435525 17 8 0.010754027 0.000019128 0.000895736 18 1 -0.002252151 0.001669217 0.003095856 19 1 -0.002251505 -0.001665539 0.003095587 ------------------------------------------------------------------- Cartesian Forces: Max 0.051505098 RMS 0.012463289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786114 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93103 # 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 0.724743 -0.709344 -0.624392 2 6 0 0.724689 0.708747 -0.624960 3 6 0 1.826836 1.408370 -0.105413 4 6 0 2.906694 0.702726 0.421190 5 6 0 2.906779 -0.702370 0.421673 6 6 0 1.826977 -1.408498 -0.104388 7 6 0 -0.609685 -1.294941 -0.848497 8 6 0 -0.609775 1.294114 -0.849649 9 1 0 1.819820 2.496475 -0.088980 10 1 0 3.752325 1.239856 0.848703 11 1 0 3.752492 -1.239104 0.849524 12 1 0 1.820064 -2.496591 -0.087188 13 1 0 -1.002424 -1.190911 -1.869196 14 1 0 -1.002384 1.189189 -1.870311 15 16 0 -1.666957 0.000154 0.238501 16 8 0 -1.383492 0.001272 1.658196 17 8 0 -3.046377 -0.000577 -0.186163 18 1 0 -0.707954 -2.346424 -0.575621 19 1 0 -0.708032 2.345852 -0.577719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418091 0.000000 3 C 2.443084 1.405037 0.000000 4 C 2.801444 2.419837 1.393318 0.000000 5 C 2.419831 2.801466 2.428852 1.405096 0.000000 6 C 1.405040 2.443104 2.816868 2.428845 1.393316 7 C 1.474397 2.417703 3.714391 4.238832 3.785498 8 C 2.417752 1.474426 2.550296 3.785541 4.238910 9 H 3.429743 2.163922 1.088252 2.158496 3.416849 10 H 3.890456 3.408863 2.155515 1.089206 2.160913 11 H 3.408861 3.890478 3.410158 2.160914 1.089206 12 H 2.163924 3.429757 3.905009 3.416846 2.158499 13 H 2.182785 2.853023 4.227517 4.910491 4.557260 14 H 2.853018 2.182775 3.341765 4.557248 4.910473 15 S 2.639735 2.639628 3.782583 4.630903 4.630999 16 O 3.187450 3.187122 3.923830 4.519725 4.520014 17 O 3.862091 3.862204 5.073447 6.025161 6.025119 18 H 2.176013 3.374755 4.554639 4.832869 4.094363 19 H 3.374796 2.176013 2.743629 4.094377 4.832939 6 7 8 9 10 6 C 0.000000 7 C 2.550277 0.000000 8 C 3.714469 2.589056 0.000000 9 H 3.905010 4.566639 2.815531 0.000000 10 H 3.410151 5.322858 4.681374 2.488558 0.000000 11 H 2.155517 4.681344 5.322946 4.309358 2.478960 12 H 1.088251 2.815534 4.566717 4.993066 4.309357 13 H 3.341766 1.098587 2.714590 4.973031 5.991932 14 H 4.227498 2.714631 1.098591 3.584267 5.477487 15 S 3.782782 1.994157 1.994001 4.300753 5.592658 16 O 3.924444 2.926167 2.925639 4.420392 5.344716 17 O 5.073313 2.837523 2.837864 5.470337 6.987989 18 H 2.743655 1.090750 3.652157 5.484536 5.897813 19 H 4.554717 3.652173 1.090758 2.579067 4.811725 11 12 13 14 15 11 H 0.000000 12 H 2.488570 0.000000 13 H 5.477498 3.584242 0.000000 14 H 5.991908 4.972999 2.380100 0.000000 15 S 5.592811 4.301060 2.510503 2.510488 0.000000 16 O 5.345167 4.421363 3.742861 3.742559 1.447718 17 O 6.987934 5.470113 2.902971 2.903413 1.443309 18 H 4.811733 2.579146 1.759336 3.776702 2.662500 19 H 5.897898 5.484628 3.776675 1.759349 2.662340 16 17 18 19 16 O 0.000000 17 O 2.483315 0.000000 18 H 3.310281 3.335101 0.000000 19 H 3.309474 3.335702 4.692277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159839 0.7249408 0.6722543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6335498866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.517066002939E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-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=6.81D-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 -0.001614671 -0.000397637 0.009192287 2 6 -0.001615796 0.000408636 0.009192218 3 6 -0.001818048 0.000463700 -0.003861534 4 6 0.001364571 -0.001930431 -0.002325623 5 6 0.001363266 0.001930118 -0.002325220 6 6 -0.001819696 -0.000464143 -0.003860237 7 6 -0.022739567 0.017669961 0.027038800 8 6 -0.022735721 -0.017636918 0.027040269 9 1 0.000017772 0.000030623 -0.000182998 10 1 -0.000112241 0.000107351 -0.000074372 11 1 -0.000112518 -0.000107357 -0.000073815 12 1 0.000017359 -0.000030536 -0.000182573 13 1 0.000766502 -0.001399507 0.000759521 14 1 0.000765968 0.001399867 0.000758098 15 16 0.040022117 -0.000043245 -0.048860523 16 8 0.001949500 -0.000022530 -0.018477491 17 8 0.010595086 0.000018406 0.000081171 18 1 -0.002147225 0.001546293 0.003081176 19 1 -0.002146659 -0.001542651 0.003080848 ------------------------------------------------------------------- Cartesian Forces: Max 0.048860523 RMS 0.011727086 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 = 0.001652062 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17528 # 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 0.723729 -0.709567 -0.619627 2 6 0 0.723674 0.708976 -0.620195 3 6 0 1.825949 1.408649 -0.107304 4 6 0 2.907341 0.701833 0.419914 5 6 0 2.907426 -0.701477 0.420397 6 6 0 1.826089 -1.408777 -0.106279 7 6 0 -0.620754 -1.286435 -0.834961 8 6 0 -0.620842 1.285625 -0.836112 9 1 0 1.819972 2.496710 -0.090187 10 1 0 3.751715 1.240463 0.848093 11 1 0 3.751880 -1.239712 0.848917 12 1 0 1.820214 -2.496825 -0.088392 13 1 0 -0.998630 -1.199351 -1.864403 14 1 0 -0.998592 1.197632 -1.865527 15 16 0 -1.659575 0.000145 0.229385 16 8 0 -1.382600 0.001263 1.651113 17 8 0 -3.042358 -0.000571 -0.186305 18 1 0 -0.720634 -2.337433 -0.556883 19 1 0 -0.720708 2.336882 -0.558983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418543 0.000000 3 C 2.442172 1.402716 0.000000 4 C 2.800152 2.418735 1.395334 0.000000 5 C 2.418728 2.800175 2.429134 1.403309 0.000000 6 C 1.402718 2.442193 2.817426 2.429127 1.395332 7 C 1.478777 2.415631 3.712051 4.239737 3.790271 8 C 2.415684 1.478806 2.555990 3.790315 4.239819 9 H 3.429616 2.163047 1.088212 2.159666 3.416379 10 H 3.889154 3.406961 2.156303 1.089233 2.160296 11 H 3.406959 3.889178 3.411361 2.160297 1.089233 12 H 2.163049 3.429631 3.905524 3.416376 2.159669 13 H 2.180797 2.855887 4.226974 4.908076 4.552522 14 H 2.855883 2.180789 3.333754 4.552513 4.908059 15 S 2.627670 2.627565 3.774403 4.624433 4.624527 16 O 3.177760 3.177434 3.920147 4.517769 4.518055 17 O 3.856663 3.856775 5.068782 6.021609 6.021568 18 H 2.177169 3.372037 4.551959 4.832542 4.098078 19 H 3.372081 2.177169 2.747926 4.098093 4.832615 6 7 8 9 10 6 C 0.000000 7 C 2.555971 0.000000 8 C 3.712133 2.572060 0.000000 9 H 3.905525 4.563334 2.825014 0.000000 10 H 3.411354 5.323192 4.685919 2.488002 0.000000 11 H 2.156305 4.685889 5.323283 4.309876 2.480175 12 H 1.088211 2.825020 4.563416 4.993535 4.309875 13 H 3.333751 1.100057 2.715734 4.975261 5.989666 14 H 4.226955 2.715772 1.100061 3.575436 5.470922 15 S 3.774597 1.966537 1.966395 4.294439 5.585986 16 O 3.920756 2.901575 2.901060 4.417675 5.342438 17 O 5.068651 2.817511 2.817852 5.466983 6.983521 18 H 2.747953 1.091741 3.635172 5.481005 5.897219 19 H 4.552041 3.635187 1.091749 2.588508 4.815036 11 12 13 14 15 11 H 0.000000 12 H 2.488014 0.000000 13 H 5.470930 3.575407 0.000000 14 H 5.989644 4.975228 2.396983 0.000000 15 S 5.586135 4.294738 2.501917 2.501905 0.000000 16 O 5.342885 4.418635 3.734670 3.734370 1.448456 17 O 6.983467 5.466761 2.903431 2.903869 1.443914 18 H 4.815043 2.588590 1.755597 3.779747 2.638958 19 H 5.897309 5.481101 3.779723 1.755611 2.638813 16 17 18 19 16 O 0.000000 17 O 2.476066 0.000000 18 H 3.283739 3.314914 0.000000 19 H 3.282947 3.315514 4.674315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341879 0.7272312 0.6735756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0076407992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568146846675E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-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 -0.002359384 -0.000488538 0.009295187 2 6 -0.002360016 0.000499873 0.009294352 3 6 -0.001610788 0.000618593 -0.003476396 4 6 0.001145494 -0.001528733 -0.002629583 5 6 0.001144223 0.001528179 -0.002629008 6 6 -0.001612583 -0.000618627 -0.003474927 7 6 -0.020170108 0.015283766 0.025326319 8 6 -0.020165610 -0.015251999 0.025324651 9 1 0.000030954 0.000046090 -0.000210050 10 1 -0.000086541 0.000091774 -0.000124493 11 1 -0.000086811 -0.000091815 -0.000123993 12 1 0.000030540 -0.000046014 -0.000209642 13 1 0.000516277 -0.001365353 0.000925227 14 1 0.000515897 0.001365914 0.000923583 15 16 0.036202303 -0.000041353 -0.045313926 16 8 0.002665411 -0.000022802 -0.018131636 17 8 0.010182093 0.000017500 -0.000819463 18 1 -0.001990909 0.001387488 0.003027105 19 1 -0.001990442 -0.001383942 0.003026693 ------------------------------------------------------------------- Cartesian Forces: Max 0.045313926 RMS 0.010791892 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 = 0.001592336 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41953 # 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 0.722242 -0.709845 -0.614376 2 6 0 0.722187 0.709261 -0.614944 3 6 0 1.825087 1.409030 -0.109149 4 6 0 2.907927 0.701069 0.418350 5 6 0 2.908011 -0.700714 0.418834 6 6 0 1.825226 -1.409158 -0.108123 7 6 0 -0.631358 -1.278580 -0.821220 8 6 0 -0.631443 1.277788 -0.822373 9 1 0 1.820216 2.497058 -0.091690 10 1 0 3.751231 1.241017 0.847064 11 1 0 3.751394 -1.240265 0.847892 12 1 0 1.820455 -2.497172 -0.089892 13 1 0 -0.995996 -1.208440 -1.858221 14 1 0 -0.995961 1.206725 -1.859356 15 16 0 -1.652371 0.000137 0.220237 16 8 0 -1.381322 0.001253 1.643585 17 8 0 -3.038183 -0.000563 -0.186856 18 1 0 -0.733306 -2.328765 -0.536851 19 1 0 -0.733378 2.328238 -0.538955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419106 0.000000 3 C 2.441548 1.400677 0.000000 4 C 2.799003 2.417690 1.397142 0.000000 5 C 2.417683 2.799027 2.429509 1.401783 0.000000 6 C 1.400679 2.441569 2.818189 2.429501 1.397140 7 C 1.482726 2.413740 3.710042 4.240528 3.794574 8 C 2.413796 1.482755 2.561338 3.794619 4.240613 9 H 3.429719 2.162332 1.088178 2.160747 3.416091 10 H 3.887987 3.405193 2.156989 1.089266 2.159796 11 H 3.405192 3.888012 3.412529 2.159797 1.089266 12 H 2.162335 3.429735 3.906253 3.416087 2.160750 13 H 2.179011 2.859277 4.227164 4.906080 4.547971 14 H 2.859273 2.179005 3.326028 4.547964 4.906065 15 S 2.615233 2.615131 3.766456 4.618103 4.618195 16 O 3.166865 3.166541 3.915989 4.515373 4.515656 17 O 3.850539 3.850648 5.064029 6.017872 6.017832 18 H 2.178424 3.369593 4.549662 4.832275 4.101595 19 H 3.369640 2.178424 2.752348 4.101611 4.832352 6 7 8 9 10 6 C 0.000000 7 C 2.561320 0.000000 8 C 3.710128 2.556368 0.000000 9 H 3.906253 4.560468 2.833928 0.000000 10 H 3.412521 5.323403 4.690010 2.487512 0.000000 11 H 2.156991 4.689980 5.323498 4.310434 2.481282 12 H 1.088177 2.833936 4.560554 4.994230 4.310433 13 H 3.326022 1.101477 2.717942 4.978192 5.987868 14 H 4.227145 2.717978 1.101480 3.566575 5.464588 15 S 3.766645 1.939644 1.939516 4.288446 5.579571 16 O 3.916591 2.876749 2.876249 4.414755 5.339902 17 O 5.063900 2.797955 2.798296 5.463626 6.979015 18 H 2.752376 1.092770 3.619271 5.477884 5.896578 19 H 4.549747 3.619284 1.092778 2.597959 4.818176 11 12 13 14 15 11 H 0.000000 12 H 2.487524 0.000000 13 H 5.464592 3.566541 0.000000 14 H 5.987848 4.978158 2.415165 0.000000 15 S 5.579715 4.288736 2.492283 2.492275 0.000000 16 O 5.340343 4.415705 3.724846 3.724549 1.448927 17 O 6.978962 5.463408 2.902232 2.902666 1.444368 18 H 4.818182 2.598044 1.752185 3.783873 2.615654 19 H 5.896672 5.477984 3.783850 1.752199 2.615526 16 17 18 19 16 O 0.000000 17 O 2.468949 0.000000 18 H 3.256258 3.294765 0.000000 19 H 3.255483 3.295363 4.657004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525216 0.7296184 0.6748717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3898121036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.614774398352E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-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 -0.002931893 -0.000517973 0.009301017 2 6 -0.002932049 0.000529575 0.009299411 3 6 -0.001437985 0.000728695 -0.003057513 4 6 0.000932433 -0.001170432 -0.002912746 5 6 0.000931159 0.001169668 -0.002912056 6 6 -0.001439974 -0.000728315 -0.003055877 7 6 -0.017352439 0.012487456 0.023193428 8 6 -0.017347568 -0.012457765 0.023188576 9 1 0.000040564 0.000057481 -0.000236639 10 1 -0.000057258 0.000074282 -0.000181250 11 1 -0.000057513 -0.000074372 -0.000180811 12 1 0.000040145 -0.000057404 -0.000236248 13 1 0.000310123 -0.001350813 0.001027672 14 1 0.000309903 0.001351506 0.001025816 15 16 0.031688615 -0.000038640 -0.040961159 16 8 0.003362449 -0.000022765 -0.017380800 17 8 0.009512581 0.000016426 -0.001786586 18 1 -0.001785822 0.001197827 0.002933140 19 1 -0.001785471 -0.001194439 0.002932627 ------------------------------------------------------------------- Cartesian Forces: Max 0.040961159 RMS 0.009684991 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 = 0.001615871 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66375 # 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 0.720265 -0.710164 -0.608516 2 6 0 0.720210 0.709586 -0.609086 3 6 0 1.824220 1.409514 -0.110943 4 6 0 2.908456 0.700425 0.416425 5 6 0 2.908539 -0.700070 0.416909 6 6 0 1.824357 -1.409641 -0.109916 7 6 0 -0.641411 -1.271639 -0.807272 8 6 0 -0.641493 1.270864 -0.808429 9 1 0 1.820549 2.497518 -0.093568 10 1 0 3.750922 1.241501 0.845458 11 1 0 3.751083 -1.240751 0.846288 12 1 0 1.820785 -2.497632 -0.091767 13 1 0 -0.994388 -1.218611 -1.850725 14 1 0 -0.994353 1.216900 -1.851875 15 16 0 -1.645434 0.000128 0.211090 16 8 0 -1.379567 0.001243 1.635594 17 8 0 -3.033878 -0.000556 -0.187947 18 1 0 -0.745804 -2.320584 -0.515237 19 1 0 -0.745874 2.320082 -0.517345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419750 0.000000 3 C 2.441174 1.398886 0.000000 4 C 2.797935 2.416646 1.398746 0.000000 5 C 2.416639 2.797960 2.429963 1.400494 0.000000 6 C 1.398889 2.441196 2.819155 2.429955 1.398745 7 C 1.486243 2.412165 3.708475 4.241228 3.798349 8 C 2.412223 1.486272 2.566213 3.798394 4.241316 9 H 3.430018 2.161760 1.088149 2.161753 3.415974 10 H 3.886891 3.403506 2.157571 1.089304 2.159389 11 H 3.403504 3.886917 3.413649 2.159390 1.089304 12 H 2.161763 3.430034 3.907194 3.415970 2.161757 13 H 2.177529 2.863469 4.228289 4.904574 4.543554 14 H 2.863465 2.177525 3.318478 4.543550 4.904562 15 S 2.602460 2.602362 3.758799 4.611993 4.612083 16 O 3.154588 3.154267 3.911249 4.512468 4.512747 17 O 3.843698 3.843805 5.059184 6.013981 6.013942 18 H 2.179796 3.367482 4.547758 4.831987 4.104776 19 H 3.367531 2.179796 2.756751 4.104795 4.832068 6 7 8 9 10 6 C 0.000000 7 C 2.566196 0.000000 8 C 3.708564 2.542504 0.000000 9 H 3.907195 4.558198 2.842069 0.000000 10 H 3.413641 5.323530 4.693561 2.487104 0.000000 11 H 2.157574 4.693529 5.323629 4.311026 2.482252 12 H 1.088148 2.842079 4.558287 4.995151 4.311025 13 H 3.318468 1.102814 2.721838 4.982076 5.986611 14 H 4.228270 2.721873 1.102816 3.557429 5.458374 15 S 3.758981 1.913770 1.913658 4.282851 5.573516 16 O 3.911845 2.851788 2.851306 4.411592 5.337085 17 O 5.059057 2.779050 2.779392 5.460288 6.974536 18 H 2.756779 1.093832 3.604906 5.475225 5.895803 19 H 4.547848 3.604917 1.093838 2.607220 4.820969 11 12 13 14 15 11 H 0.000000 12 H 2.487117 0.000000 13 H 5.458376 3.557390 0.000000 14 H 5.986593 4.982041 2.435511 0.000000 15 S 5.573657 4.283130 2.481988 2.481988 0.000000 16 O 5.337521 4.412529 3.713600 3.713308 1.449103 17 O 6.974484 5.460073 2.899657 2.900089 1.444649 18 H 4.820974 2.607308 1.749190 3.789746 2.592796 19 H 5.895901 5.475329 3.789724 1.749206 2.592684 16 17 18 19 16 O 0.000000 17 O 2.462124 0.000000 18 H 3.227787 3.274894 0.000000 19 H 3.227031 3.275489 4.640666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708398 0.7321066 0.6761251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7769066480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.656333509534E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323215 -0.000506998 0.009190894 2 6 -0.003322918 0.000518764 0.009188583 3 6 -0.001295276 0.000791582 -0.002610570 4 6 0.000740846 -0.000862850 -0.003165496 5 6 0.000739581 0.000861889 -0.003164746 6 6 -0.001297478 -0.000790737 -0.002608733 7 6 -0.014363259 0.009385677 0.020699163 8 6 -0.014358329 -0.009358890 0.020691298 9 1 0.000046871 0.000064435 -0.000260320 10 1 -0.000024149 0.000055779 -0.000243757 11 1 -0.000024400 -0.000055916 -0.000243388 12 1 0.000046443 -0.000064371 -0.000259947 13 1 0.000157088 -0.001355370 0.001069121 14 1 0.000157011 0.001356120 0.001067086 15 16 0.026598589 -0.000035102 -0.035935796 16 8 0.004005541 -0.000022392 -0.016214010 17 8 0.008588661 0.000015217 -0.002794207 18 1 -0.001535911 0.000984578 0.002797731 19 1 -0.001535695 -0.000981415 0.002797092 ------------------------------------------------------------------- Cartesian Forces: Max 0.035935796 RMS 0.008444928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738272 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90794 # 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 0.717767 -0.710513 -0.601899 2 6 0 0.717712 0.709944 -0.602471 3 6 0 1.823318 1.410099 -0.112674 4 6 0 2.908939 0.699887 0.414037 5 6 0 2.909022 -0.699532 0.414522 6 6 0 1.823454 -1.410226 -0.111645 7 6 0 -0.650774 -1.265971 -0.793134 8 6 0 -0.650853 1.265214 -0.794298 9 1 0 1.820976 2.498091 -0.095912 10 1 0 3.750873 1.241898 0.843043 11 1 0 3.751032 -1.241149 0.843876 12 1 0 1.821208 -2.498205 -0.094108 13 1 0 -0.993604 -1.230436 -1.841976 14 1 0 -0.993570 1.228731 -1.843144 15 16 0 -1.638897 0.000119 0.202004 16 8 0 -1.377219 0.001231 1.627143 17 8 0 -3.029494 -0.000548 -0.189759 18 1 0 -0.757854 -2.313117 -0.491701 19 1 0 -0.757922 2.312641 -0.493816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420457 0.000000 3 C 2.441021 1.397313 0.000000 4 C 2.796889 2.415546 1.400142 0.000000 5 C 2.415539 2.796915 2.430480 1.399419 0.000000 6 C 1.397316 2.441044 2.820325 2.430472 1.400140 7 C 1.489298 2.411088 3.707494 4.241864 3.801504 8 C 2.411148 1.489326 2.570433 3.801550 4.241955 9 H 3.430486 2.161311 1.088124 2.162696 3.416019 10 H 3.885807 3.401845 2.158044 1.089346 2.159050 11 H 3.401843 3.885835 3.414701 2.159051 1.089346 12 H 2.161314 3.430504 3.908349 3.416015 2.162699 13 H 2.176443 2.868806 4.230598 4.903629 4.539177 14 H 2.868803 2.176441 3.310933 4.539176 4.903619 15 S 2.589425 2.589331 3.751533 4.606240 4.606326 16 O 3.140728 3.140412 3.905805 4.508979 4.509255 17 O 3.836128 3.836233 5.054271 6.010005 6.009967 18 H 2.181270 3.365778 4.546257 4.831555 4.107417 19 H 3.365829 2.181270 2.760915 4.107438 4.831640 6 7 8 9 10 6 C 0.000000 7 C 2.570417 0.000000 8 C 3.707585 2.531185 0.000000 9 H 3.908350 4.556735 2.849151 0.000000 10 H 3.414693 5.323624 4.696447 2.486798 0.000000 11 H 2.158046 4.696415 5.323726 4.311640 2.483047 12 H 1.088123 2.849164 4.556827 4.996297 4.311639 13 H 3.310919 1.104022 2.728255 4.987235 5.985969 14 H 4.230580 2.728291 1.104022 3.547642 5.452111 15 S 3.751710 1.889357 1.889263 4.277773 5.567995 16 O 3.906392 2.826882 2.826418 4.408138 5.333985 17 O 5.054147 2.761099 2.761441 5.457020 6.970203 18 H 2.760943 1.094917 3.592697 5.473093 5.894768 19 H 4.546350 3.592706 1.094923 2.615996 4.823165 11 12 13 14 15 11 H 0.000000 12 H 2.486810 0.000000 13 H 5.452109 3.547598 0.000000 14 H 5.985953 4.987199 2.459167 0.000000 15 S 5.568131 4.278041 2.471542 2.471551 0.000000 16 O 5.334414 4.409061 3.701209 3.700924 1.448965 17 O 6.970153 5.456808 2.896083 2.896515 1.444728 18 H 4.823166 2.616084 1.746717 3.798243 2.570706 19 H 5.894872 5.473200 3.798220 1.746734 2.570611 16 17 18 19 16 O 0.000000 17 O 2.455840 0.000000 18 H 3.198331 3.255687 0.000000 19 H 3.197595 3.256276 4.625759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889025 0.7346941 0.6773065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1634937165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.692425527422E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.88D-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 -0.003525465 -0.000471285 0.008941036 2 6 -0.003524779 0.000483042 0.008938092 3 6 -0.001173788 0.000805733 -0.002141250 4 6 0.000589255 -0.000609741 -0.003376356 5 6 0.000587993 0.000608628 -0.003375593 6 6 -0.001176200 -0.000804414 -0.002139193 7 6 -0.011310116 0.006140242 0.017937504 8 6 -0.011305515 -0.006117175 0.017927070 9 1 0.000050163 0.000066663 -0.000277754 10 1 0.000013015 0.000037283 -0.000310389 11 1 0.000012774 -0.000037470 -0.000310094 12 1 0.000049722 -0.000066604 -0.000277391 13 1 0.000062175 -0.001373282 0.001055315 14 1 0.000062208 0.001374001 0.001053146 15 16 0.021114606 -0.000030723 -0.030438003 16 8 0.004545954 -0.000021684 -0.014638609 17 8 0.007425026 0.000013915 -0.003804490 18 1 -0.001248548 0.000758734 0.002618869 19 1 -0.001248481 -0.000755862 0.002618089 ------------------------------------------------------------------- Cartesian Forces: Max 0.030438003 RMS 0.007130098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978963 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 4.15206 # 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 0.714719 -0.710888 -0.594364 2 6 0 0.714665 0.710329 -0.594938 3 6 0 1.822355 1.410783 -0.114307 4 6 0 2.909406 0.699445 0.411055 5 6 0 2.909487 -0.699091 0.411541 6 6 0 1.822489 -1.410909 -0.113276 7 6 0 -0.659231 -1.262044 -0.778872 8 6 0 -0.659305 1.261306 -0.780046 9 1 0 1.821501 2.498772 -0.098810 10 1 0 3.751218 1.242182 0.839493 11 1 0 3.751375 -1.241436 0.840329 12 1 0 1.821728 -2.498885 -0.097002 13 1 0 -0.993351 -1.244620 -1.832046 14 1 0 -0.993316 1.242922 -1.833236 15 16 0 -1.632976 0.000110 0.193084 16 8 0 -1.374145 0.001217 1.618296 17 8 0 -3.025135 -0.000539 -0.192541 18 1 0 -0.769009 -2.306680 -0.465931 19 1 0 -0.769078 2.306232 -0.468054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421216 0.000000 3 C 2.441065 1.395930 0.000000 4 C 2.795810 2.414338 1.401316 0.000000 5 C 2.414330 2.795838 2.431038 1.398536 0.000000 6 C 1.395932 2.441090 2.821692 2.431029 1.401315 7 C 1.491829 2.410741 3.707279 4.242467 3.803912 8 C 2.410802 1.491856 2.573750 3.803959 4.242560 9 H 3.431101 2.160962 1.088100 2.163580 3.416212 10 H 3.884682 3.400164 2.158396 1.089391 2.158749 11 H 3.400162 3.884711 3.415657 2.158751 1.089390 12 H 2.160966 3.431120 3.909707 3.416208 2.163583 13 H 2.175829 2.875688 4.234383 4.903306 4.534692 14 H 2.875685 2.175830 3.303165 4.534694 4.903297 15 S 2.576289 2.576201 3.744837 4.601067 4.601150 16 O 3.125109 3.124799 3.899539 4.504859 4.505130 17 O 3.827867 3.827971 5.049367 6.006087 6.006049 18 H 2.182773 3.364562 4.545145 4.830800 4.109214 19 H 3.364613 2.182774 2.764505 4.109238 4.830890 6 7 8 9 10 6 C 0.000000 7 C 2.573734 0.000000 8 C 3.707373 2.523350 0.000000 9 H 3.909708 4.556342 2.854786 0.000000 10 H 3.415649 5.323750 4.698509 2.486613 0.000000 11 H 2.158399 4.698476 5.323855 4.312256 2.483618 12 H 1.088099 2.854799 4.556436 4.997658 4.312255 13 H 3.303147 1.105042 2.738239 4.994045 5.986005 14 H 4.234364 2.738276 1.105039 3.536748 5.445557 15 S 3.745006 1.867059 1.866984 4.273397 5.563285 16 O 3.900116 2.802381 2.801939 4.404360 5.330654 17 O 5.049245 2.744573 2.744916 5.453918 6.966234 18 H 2.764531 1.096014 3.583465 5.471553 5.893303 19 H 4.545241 3.583471 1.096020 2.623835 4.824413 11 12 13 14 15 11 H 0.000000 12 H 2.486626 0.000000 13 H 5.445551 3.536698 0.000000 14 H 5.985990 4.994007 2.487543 0.000000 15 S 5.563416 4.273653 2.461630 2.461650 0.000000 16 O 5.331076 4.405265 3.688085 3.687809 1.448525 17 O 6.966185 5.453709 2.892033 2.892467 1.444580 18 H 4.824410 2.623923 1.744870 3.810448 2.549906 19 H 5.893412 5.471664 3.810423 1.744888 2.549828 16 17 18 19 16 O 0.000000 17 O 2.450490 0.000000 18 H 3.168056 3.237766 0.000000 19 H 3.167342 3.238347 4.612912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063164 0.7373597 0.6783681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5401923518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= -0.000207 0.000000 0.000632 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) = -0.722971974655E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.98D-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 -0.003532687 -0.000420861 0.008526705 2 6 -0.003531732 0.000432365 0.008523255 3 6 -0.001060082 0.000770891 -0.001658723 4 6 0.000499794 -0.000411741 -0.003531914 5 6 0.000498547 0.000410540 -0.003531172 6 6 -0.001062668 -0.000769116 -0.001656418 7 6 -0.008351154 0.002996757 0.015058786 8 6 -0.008347276 -0.002978069 0.015046515 9 1 0.000050596 0.000063960 -0.000284448 10 1 0.000054035 0.000020031 -0.000378061 11 1 0.000053808 -0.000020270 -0.000377839 12 1 0.000050143 -0.000063900 -0.000284085 13 1 0.000024629 -0.001391876 0.000996350 14 1 0.000024727 0.001392469 0.000994109 15 16 0.015525791 -0.000025632 -0.024769515 16 8 0.004915136 -0.000020654 -0.012704866 17 8 0.006064857 0.000012580 -0.004759963 18 1 -0.000938189 0.000537099 0.002396103 19 1 -0.000938276 -0.000534572 0.002395179 ------------------------------------------------------------------- Cartesian Forces: Max 0.024769515 RMS 0.005827258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002350508 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 4.39607 # 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 0.711135 -0.711280 -0.585807 2 6 0 0.711081 0.710733 -0.586385 3 6 0 1.821318 1.411550 -0.115773 4 6 0 2.909921 0.699089 0.407334 5 6 0 2.910001 -0.698737 0.407821 6 6 0 1.821449 -1.411673 -0.114740 7 6 0 -0.666482 -1.260375 -0.764643 8 6 0 -0.666553 1.259654 -0.765830 9 1 0 1.822124 2.499540 -0.102288 10 1 0 3.752165 1.242329 0.834397 11 1 0 3.752318 -1.241586 0.835236 12 1 0 1.822346 -2.499652 -0.100475 13 1 0 -0.993209 -1.261855 -1.821072 14 1 0 -0.993172 1.260163 -1.822289 15 16 0 -1.627976 0.000101 0.184514 16 8 0 -1.370248 0.001201 1.609240 17 8 0 -3.020990 -0.000530 -0.196593 18 1 0 -0.778610 -2.301649 -0.437833 19 1 0 -0.778680 2.301230 -0.439969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422013 0.000000 3 C 2.441279 1.394721 0.000000 4 C 2.794661 2.412987 1.402247 0.000000 5 C 2.412979 2.794691 2.431602 1.397826 0.000000 6 C 1.394723 2.441305 2.823222 2.431593 1.402245 7 C 1.493759 2.411374 3.708013 4.243075 3.805435 8 C 2.411434 1.493784 2.575878 3.805484 4.243170 9 H 3.431829 2.160694 1.088075 2.164403 3.416528 10 H 3.883482 3.398441 2.158617 1.089435 2.158459 11 H 3.398439 3.883513 3.416476 2.158461 1.089435 12 H 2.160697 3.431849 3.911232 3.416524 2.164406 13 H 2.175730 2.884469 4.239894 4.903623 4.529913 14 H 2.884465 2.175733 3.294916 4.529918 4.903615 15 S 2.563375 2.563293 3.738982 4.596818 4.596898 16 O 3.107734 3.107432 3.892409 4.500163 4.500428 17 O 3.819084 3.819187 5.044646 6.002491 6.002455 18 H 2.184150 3.363881 4.544359 4.829492 4.109782 19 H 3.363931 2.184150 2.767061 4.109812 4.829588 6 7 8 9 10 6 C 0.000000 7 C 2.575862 0.000000 8 C 3.708107 2.520030 0.000000 9 H 3.911233 4.557284 2.858517 0.000000 10 H 3.416467 5.323992 4.699584 2.486567 0.000000 11 H 2.158620 4.699549 5.324100 4.312845 2.483916 12 H 1.088074 2.858529 4.557378 4.999193 4.312843 13 H 3.294892 1.105801 2.752862 5.002841 5.986738 14 H 4.239873 2.752899 1.105797 3.524252 5.438430 15 S 3.739143 1.847747 1.847691 4.269969 5.559801 16 O 3.892974 2.778881 2.778461 4.400257 5.327278 17 O 5.044526 2.730128 2.730470 5.451146 6.962992 18 H 2.767084 1.097100 3.578131 5.470633 5.891203 19 H 4.544458 3.578133 1.097105 2.630121 4.824297 11 12 13 14 15 11 H 0.000000 12 H 2.486580 0.000000 13 H 5.438420 3.524194 0.000000 14 H 5.986724 5.002798 2.522018 0.000000 15 S 5.559927 4.270211 2.453128 2.453159 0.000000 16 O 5.327691 4.401142 3.674848 3.674583 1.447850 17 O 6.962945 5.450940 2.888212 2.888647 1.444206 18 H 4.824288 2.630206 1.743724 3.827435 2.531164 19 H 5.891319 5.470746 3.827407 1.743743 2.531102 16 17 18 19 16 O 0.000000 17 O 2.446628 0.000000 18 H 3.137462 3.222051 0.000000 19 H 3.136773 3.222621 4.602880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225008 0.7400422 0.6792374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8921191320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.748318057346E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003347848 -0.000361157 0.007934330 2 6 -0.003346755 0.000372075 0.007930578 3 6 -0.000937298 0.000690155 -0.001180653 4 6 0.000495641 -0.000266275 -0.003618860 5 6 0.000494433 0.000265073 -0.003618140 6 6 -0.000939955 -0.000687985 -0.001178082 7 6 -0.005700657 0.000287371 0.012281535 8 6 -0.005697801 -0.000273336 0.012268419 9 1 0.000048147 0.000056480 -0.000275130 10 1 0.000097474 0.000005483 -0.000441427 11 1 0.000097266 -0.000005765 -0.000441268 12 1 0.000047689 -0.000056412 -0.000274755 13 1 0.000034815 -0.001390947 0.000907568 14 1 0.000034922 0.001391331 0.000905332 15 16 0.010253820 -0.000020184 -0.019347567 16 8 0.005024823 -0.000019366 -0.010542531 17 8 0.004603157 0.000011307 -0.005577931 18 1 -0.000630818 0.000342640 0.002134816 19 1 -0.000631054 -0.000340488 0.002133767 ------------------------------------------------------------------- Cartesian Forces: Max 0.019347567 RMS 0.004648524 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 = 0.002843112 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 = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.63992 # 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 0.707126 -0.711673 -0.576288 2 6 0 0.707074 0.711139 -0.576871 3 6 0 1.820233 1.412355 -0.116964 4 6 0 2.910605 0.698809 0.402763 5 6 0 2.910684 -0.698458 0.403250 6 6 0 1.820361 -1.412475 -0.115927 7 6 0 -0.672238 -1.261294 -0.750700 8 6 0 -0.672306 1.260588 -0.751904 9 1 0 1.822825 2.500347 -0.106210 10 1 0 3.753972 1.242326 0.827356 11 1 0 3.754123 -1.241587 0.828196 12 1 0 1.823040 -2.500458 -0.104392 13 1 0 -0.992676 -1.282438 -1.809306 14 1 0 -0.992637 1.280748 -1.810556 15 16 0 -1.624237 0.000093 0.176543 16 8 0 -1.365583 0.001184 1.600328 17 8 0 -3.017336 -0.000520 -0.202173 18 1 0 -0.785917 -2.298313 -0.407812 19 1 0 -0.785992 2.297923 -0.409965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422813 0.000000 3 C 2.441615 1.393679 0.000000 4 C 2.793442 2.411510 1.402916 0.000000 5 C 2.411501 2.793474 2.432126 1.397267 0.000000 6 C 1.393681 2.441642 2.824831 2.432117 1.402914 7 C 1.495041 2.413133 3.709776 4.243730 3.806010 8 C 2.413190 1.495065 2.576613 3.806061 4.243826 9 H 3.432613 2.160483 1.088048 2.165146 3.416920 10 H 3.882216 3.396704 2.158702 1.089476 2.158158 11 H 3.396701 3.882250 3.417114 2.158160 1.089476 12 H 2.160486 3.432634 3.912834 3.416915 2.165149 13 H 2.176105 2.895237 4.247163 4.904507 4.524672 14 H 2.895230 2.176109 3.286003 4.524680 4.904499 15 S 2.551199 2.551123 3.734302 4.593928 4.594004 16 O 3.089003 3.088711 3.884574 4.495178 4.495436 17 O 3.810160 3.810261 5.040393 5.999624 5.999590 18 H 2.185174 3.363689 4.543751 4.827426 4.108797 19 H 3.363739 2.185174 2.768121 4.108834 4.827529 6 7 8 9 10 6 C 0.000000 7 C 2.576595 0.000000 8 C 3.709868 2.521882 0.000000 9 H 3.912835 4.559676 2.860000 0.000000 10 H 3.417105 5.324444 4.699610 2.486663 0.000000 11 H 2.158705 4.699571 5.324553 4.313363 2.483913 12 H 1.088047 2.860009 4.559768 5.000805 4.313361 13 H 3.285973 1.106244 2.772673 5.013686 5.988079 14 H 4.247138 2.772712 1.106238 3.509849 5.430502 15 S 3.734454 1.832261 1.832221 4.267723 5.558042 16 O 3.885126 2.757156 2.756760 4.395911 5.324261 17 O 5.040275 2.718441 2.718780 5.448918 6.960978 18 H 2.768138 1.098136 3.577301 5.470250 5.888324 19 H 4.543852 3.577299 1.098140 2.634230 4.822502 11 12 13 14 15 11 H 0.000000 12 H 2.486676 0.000000 13 H 5.430487 3.509781 0.000000 14 H 5.988065 5.013637 2.563187 0.000000 15 S 5.558163 4.267950 2.446907 2.446949 0.000000 16 O 5.324664 4.396771 3.662287 3.662035 1.447089 17 O 6.960932 5.448715 2.885384 2.885819 1.443659 18 H 4.822484 2.634309 1.743255 3.849689 2.515337 19 H 5.888448 5.470364 3.849658 1.743274 2.515288 16 17 18 19 16 O 0.000000 17 O 2.444852 0.000000 18 H 3.107462 3.209575 0.000000 19 H 3.106801 3.210127 4.596237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368117 0.7426212 0.6798256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2006290019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.769225811517E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=6.25D-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 -0.002997306 -0.000295851 0.007183099 2 6 -0.002996204 0.000305805 0.007179328 3 6 -0.000789551 0.000573749 -0.000735738 4 6 0.000590818 -0.000166884 -0.003630559 5 6 0.000589703 0.000165777 -0.003629833 6 6 -0.000792126 -0.000571287 -0.000732886 7 6 -0.003579247 -0.001654016 0.009852845 8 6 -0.003577480 0.001663731 0.009839932 9 1 0.000042879 0.000045356 -0.000245895 10 1 0.000139884 -0.000005019 -0.000493105 11 1 0.000139700 0.000004716 -0.000492992 12 1 0.000042432 -0.000045278 -0.000245494 13 1 0.000072275 -0.001347811 0.000807810 14 1 0.000072342 0.001347946 0.000805659 15 16 0.005782598 -0.000014999 -0.014625446 16 8 0.004789993 -0.000017946 -0.008374961 17 8 0.003195646 0.000010215 -0.006163037 18 1 -0.000363002 0.000198129 0.001851204 19 1 -0.000363356 -0.000196333 0.001850070 ------------------------------------------------------------------- Cartesian Forces: Max 0.014625446 RMS 0.003694007 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 = 0.003450227 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 = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 4.88368 # 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 0.702930 -0.712043 -0.566083 2 6 0 0.702880 0.711523 -0.566672 3 6 0 1.819181 1.413134 -0.117769 4 6 0 2.911643 0.698592 0.397313 5 6 0 2.911721 -0.698243 0.397801 6 6 0 1.819305 -1.413250 -0.116728 7 6 0 -0.676413 -1.264614 -0.737264 8 6 0 -0.676480 1.263919 -0.738486 9 1 0 1.823555 2.501119 -0.110209 10 1 0 3.756885 1.242190 0.818152 11 1 0 3.757033 -1.241456 0.818994 12 1 0 1.823763 -2.501228 -0.108383 13 1 0 -0.991352 -1.305876 -1.797061 14 1 0 -0.991312 1.304185 -1.798347 15 16 0 -1.621974 0.000086 0.169383 16 8 0 -1.360471 0.001164 1.591970 17 8 0 -3.014432 -0.000509 -0.209363 18 1 0 -0.790530 -2.296609 -0.376782 19 1 0 -0.790612 2.296249 -0.378957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423567 0.000000 3 C 2.442003 1.392802 0.000000 4 C 2.792210 2.409993 1.403336 0.000000 5 C 2.409983 2.792244 2.432564 1.396836 0.000000 6 C 1.392804 2.442031 2.826384 2.432554 1.403334 7 C 1.495736 2.415920 3.712425 4.244478 3.805766 8 C 2.415973 1.495759 2.576020 3.805819 4.244574 9 H 3.433371 2.160306 1.088020 2.165783 3.417323 10 H 3.880950 3.395039 2.158672 1.089512 2.157841 11 H 3.395034 3.880985 3.417549 2.157843 1.089512 12 H 2.160309 3.433392 3.914376 3.417318 2.165786 13 H 2.176818 2.907608 4.255835 4.905766 4.518917 14 H 2.907595 2.176823 3.276444 4.518930 4.905757 15 S 2.540319 2.540250 3.731047 4.592772 4.592845 16 O 3.069769 3.069488 3.876474 4.490498 4.490749 17 O 3.801620 3.801720 5.036923 5.997930 5.997897 18 H 2.185660 3.363806 4.543113 4.824577 4.106265 19 H 3.363853 2.185660 2.767513 4.106311 4.824687 6 7 8 9 10 6 C 0.000000 7 C 2.575998 0.000000 8 C 3.712514 2.528533 0.000000 9 H 3.914377 4.563308 2.859295 0.000000 10 H 3.417540 5.325177 4.698757 2.486870 0.000000 11 H 2.158675 4.698715 5.325287 4.313771 2.483646 12 H 1.088019 2.859298 4.563395 5.002348 4.313769 13 H 3.276407 1.106372 2.797065 5.026170 5.989802 14 H 4.255804 2.797103 1.106366 3.493700 5.421742 15 S 3.731190 1.820867 1.820841 4.266733 5.558404 16 O 3.877007 2.737783 2.737411 4.391492 5.322243 17 O 5.036808 2.709792 2.710124 5.447394 6.960663 18 H 2.767524 1.099083 3.580671 5.470165 5.884722 19 H 4.543216 3.580666 1.099087 2.635919 4.819112 11 12 13 14 15 11 H 0.000000 12 H 2.486883 0.000000 13 H 5.421720 3.493619 0.000000 14 H 5.989787 5.026111 2.610062 0.000000 15 S 5.558520 4.266946 2.443383 2.443434 0.000000 16 O 5.322635 4.392324 3.651045 3.650806 1.446423 17 O 6.960619 5.447194 2.884029 2.884460 1.443048 18 H 4.819082 2.635988 1.743294 3.876452 2.502879 19 H 5.884855 5.470279 3.876418 1.743312 2.502840 16 17 18 19 16 O 0.000000 17 O 2.445484 0.000000 18 H 3.079055 3.200914 0.000000 19 H 3.078426 3.201443 4.592859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489229 0.7449402 0.6800601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4515401892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000016 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) = -0.786639362016E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-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 -0.002538509 -0.000230535 0.006337572 2 6 -0.002537507 0.000239208 0.006334033 3 6 -0.000610250 0.000439944 -0.000356018 4 6 0.000775337 -0.000103476 -0.003575006 5 6 0.000774359 0.000102560 -0.003574220 6 6 -0.000612575 -0.000437354 -0.000352914 7 6 -0.002095965 -0.002678970 0.007931726 8 6 -0.002095088 0.002685280 0.007919844 9 1 0.000035592 0.000032949 -0.000197865 10 1 0.000176562 -0.000010971 -0.000526566 11 1 0.000176406 0.000010671 -0.000526472 12 1 0.000035185 -0.000032854 -0.000197427 13 1 0.000111804 -0.001250305 0.000712914 14 1 0.000111809 0.001250209 0.000710914 15 16 0.002438614 -0.000010699 -0.010886754 16 8 0.004178524 -0.000016541 -0.006441807 17 8 0.002009208 0.000009382 -0.006451261 18 1 -0.000166544 0.000112615 0.001570232 19 1 -0.000166963 -0.000111112 0.001569076 ------------------------------------------------------------------- Cartesian Forces: Max 0.010886754 RMS 0.002988869 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 = 0.004197704 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 = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 5.12750 # 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 0.698828 -0.712368 -0.555539 2 6 0 0.698780 0.711862 -0.556133 3 6 0 1.818279 1.413820 -0.118120 4 6 0 2.913258 0.698423 0.391009 5 6 0 2.913333 -0.698076 0.391498 6 6 0 1.818399 -1.413932 -0.117073 7 6 0 -0.679227 -1.269616 -0.724347 8 6 0 -0.679293 1.268931 -0.725590 9 1 0 1.824259 2.501788 -0.113775 10 1 0 3.761066 1.241971 0.806796 11 1 0 3.761211 -1.241243 0.807640 12 1 0 1.824459 -2.501895 -0.111940 13 1 0 -0.989123 -1.331014 -1.784539 14 1 0 -0.989083 1.329317 -1.785863 15 16 0 -1.621153 0.000080 0.163086 16 8 0 -1.355477 0.001143 1.584432 17 8 0 -3.012378 -0.000497 -0.218053 18 1 0 -0.792709 -2.296056 -0.345701 19 1 0 -0.792800 2.295724 -0.347902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424230 0.000000 3 C 2.442372 1.392078 0.000000 4 C 2.791054 2.408562 1.403560 0.000000 5 C 2.408551 2.791089 2.432891 1.396499 0.000000 6 C 1.392079 2.442401 2.827752 2.432880 1.403558 7 C 1.496014 2.419391 3.715627 4.245368 3.805031 8 C 2.419438 1.496036 2.574467 3.805087 4.245464 9 H 3.434028 2.160144 1.087993 2.166298 3.417677 10 H 3.879780 3.393551 2.158569 1.089542 2.157522 11 H 3.393546 3.879817 3.417803 2.157525 1.089541 12 H 2.160146 3.434049 3.915725 3.417671 2.166301 13 H 2.177692 2.920845 4.265275 4.907158 4.512750 14 H 2.920825 2.177697 3.266464 4.512766 4.907146 15 S 2.531070 2.531007 3.729267 4.593529 4.593600 16 O 3.051024 3.050756 3.868730 4.486932 4.487175 17 O 3.793904 3.794001 5.034434 5.997716 5.997685 18 H 2.185585 3.363985 4.542272 4.821186 4.102652 19 H 3.364028 2.185587 2.765554 4.102709 4.821304 6 7 8 9 10 6 C 0.000000 7 C 2.574441 0.000000 8 C 3.715711 2.538548 0.000000 9 H 3.915726 4.567684 2.856926 0.000000 10 H 3.417792 5.326225 4.697416 2.487129 0.000000 11 H 2.158572 4.697369 5.326334 4.314055 2.483214 12 H 1.087992 2.856921 4.567764 5.003683 4.314053 13 H 3.266420 1.106261 2.824373 5.039538 5.991624 14 H 4.265235 2.824408 1.106253 3.476415 5.412340 15 S 3.729402 1.812977 1.812961 4.266856 5.561019 16 O 3.869244 2.720773 2.720425 4.387238 5.321972 17 O 5.034323 2.703810 2.704131 5.446592 6.962297 18 H 2.765556 1.099923 3.586965 5.470066 5.880710 19 H 4.542377 3.586957 1.099926 2.635579 4.814708 11 12 13 14 15 11 H 0.000000 12 H 2.487142 0.000000 13 H 5.412312 3.476319 0.000000 14 H 5.991605 5.039466 2.660331 0.000000 15 S 5.561130 4.267055 2.442235 2.442291 0.000000 16 O 5.322351 4.388037 3.641267 3.641042 1.445964 17 O 6.962255 5.446397 2.884045 2.884468 1.442489 18 H 4.814666 2.635636 1.743600 3.905888 2.493476 19 H 5.880852 5.470180 3.905854 1.743618 2.493444 16 17 18 19 16 O 0.000000 17 O 2.448321 0.000000 18 H 3.052744 3.195750 0.000000 19 H 3.052151 3.196251 4.591781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591109 0.7468662 0.6799127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6429136845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.801355463202E-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=1.16D-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=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.75D-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 -0.002041826 -0.000172725 0.005484543 2 6 -0.002040976 0.000179950 0.005481399 3 6 -0.000406551 0.000308601 -0.000061483 4 6 0.001012835 -0.000064876 -0.003473217 5 6 0.001012025 0.000064212 -0.003472319 6 6 -0.000408508 -0.000306046 -0.000058172 7 6 -0.001179641 -0.002925606 0.006503305 8 6 -0.001179318 0.002929605 0.006492899 9 1 0.000028152 0.000021739 -0.000138611 10 1 0.000204020 -0.000013092 -0.000540010 11 1 0.000203894 0.000012818 -0.000539912 12 1 0.000027809 -0.000021627 -0.000138133 13 1 0.000136729 -0.001106239 0.000629684 14 1 0.000136675 0.001105984 0.000627876 15 16 0.000217140 -0.000007547 -0.008108607 16 8 0.003240888 -0.000015228 -0.004864272 17 8 0.001133998 0.000008798 -0.006449562 18 1 -0.000048460 0.000075693 0.001312851 19 1 -0.000048884 -0.000074413 0.001311741 ------------------------------------------------------------------- Cartesian Forces: Max 0.008108607 RMS 0.002477589 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 = 0.005019068 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 5.37146 # 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 0.695045 -0.712640 -0.544901 2 6 0 0.694998 0.712147 -0.545502 3 6 0 1.817657 1.414370 -0.118012 4 6 0 2.915664 0.698287 0.383857 5 6 0 2.915738 -0.697940 0.384349 6 6 0 1.817773 -1.414477 -0.116958 7 6 0 -0.681051 -1.275426 -0.711787 8 6 0 -0.681116 1.274748 -0.713050 9 1 0 1.824918 2.502315 -0.116451 10 1 0 3.766600 1.241728 0.793404 11 1 0 3.766743 -1.241007 0.794250 12 1 0 1.825110 -2.502419 -0.114603 13 1 0 -0.986121 -1.356562 -1.771792 14 1 0 -0.986082 1.354856 -1.773155 15 16 0 -1.621568 0.000075 0.157574 16 8 0 -1.351289 0.001120 1.577798 17 8 0 -3.011099 -0.000483 -0.228051 18 1 0 -0.793165 -2.296014 -0.315191 19 1 0 -0.793266 2.295710 -0.317421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424787 0.000000 3 C 2.442675 1.391484 0.000000 4 C 2.790063 2.407334 1.403662 0.000000 5 C 2.407322 2.790100 2.433106 1.396227 0.000000 6 C 1.391485 2.442704 2.828847 2.433094 1.403659 7 C 1.496068 2.423141 3.719021 4.246450 3.804194 8 C 2.423180 1.496088 2.572436 3.804252 4.246545 9 H 3.434548 2.159978 1.087971 2.166692 3.417942 10 H 3.878797 3.392324 2.158440 1.089564 2.157222 11 H 3.392318 3.878835 3.417921 2.157224 1.089564 12 H 2.159980 3.434569 3.916798 3.417936 2.166695 13 H 2.178582 2.934197 4.274837 4.908478 4.506355 14 H 2.934167 2.178586 3.256378 4.506374 4.908462 15 S 2.523515 2.523458 3.728867 4.596214 4.596281 16 O 3.033610 3.033357 3.862029 4.485357 4.485592 17 O 3.787224 3.787317 5.032971 5.999102 5.999073 18 H 2.185088 3.364032 4.541170 4.817667 4.098678 19 H 3.364072 2.185090 2.762869 4.098745 4.817793 6 7 8 9 10 6 C 0.000000 7 C 2.572407 0.000000 8 C 3.719100 2.550175 0.000000 9 H 3.916798 4.572268 2.853604 0.000000 10 H 3.417910 5.327595 4.696027 2.487377 0.000000 11 H 2.158442 4.695977 5.327703 4.314223 2.482735 12 H 1.087970 2.853591 4.572340 5.004735 4.314221 13 H 3.256325 1.106012 2.852676 5.053022 5.993305 14 H 4.274786 2.852706 1.106004 3.458765 5.402593 15 S 3.728994 1.807558 1.807548 4.267853 5.565819 16 O 3.862521 2.705733 2.705411 4.383464 5.324207 17 O 5.032864 2.699742 2.700048 5.446422 6.965893 18 H 2.762862 1.100662 3.594606 5.469719 5.876739 19 H 4.541277 3.594597 1.100664 2.634001 4.810113 11 12 13 14 15 11 H 0.000000 12 H 2.487391 0.000000 13 H 5.402559 3.458654 0.000000 14 H 5.993281 5.052937 2.711419 0.000000 15 S 5.565926 4.268037 2.442685 2.442743 0.000000 16 O 5.324573 4.384226 3.632685 3.632474 1.445714 17 O 6.965855 5.446234 2.884895 2.885305 1.442048 18 H 4.810058 2.634047 1.743986 3.935954 2.486319 19 H 5.876892 5.469832 3.935922 1.744003 2.486292 16 17 18 19 16 O 0.000000 17 O 2.452766 0.000000 18 H 3.028487 3.193162 0.000000 19 H 3.027935 3.193630 4.591724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680295 0.7483155 0.6793873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7819394688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.813906097092E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563598 -0.000127412 0.004695326 2 6 -0.001562905 0.000133198 0.004692585 3 6 -0.000194266 0.000193751 0.000145277 4 6 0.001256756 -0.000041746 -0.003347478 5 6 0.001256103 0.000041342 -0.003346420 6 6 -0.000195786 -0.000191357 0.000148724 7 6 -0.000654870 -0.002689704 0.005439797 8 6 -0.000654784 0.002692293 0.005430995 9 1 0.000022801 0.000012977 -0.000078897 10 1 0.000221360 -0.000012839 -0.000536815 11 1 0.000221261 0.000012606 -0.000536695 12 1 0.000022535 -0.000012851 -0.000078383 13 1 0.000144577 -0.000937218 0.000556857 14 1 0.000144481 0.000936887 0.000555265 15 16 -0.001123908 -0.000005419 -0.006072942 16 8 0.002084732 -0.000013988 -0.003617331 17 8 0.000558502 0.000008372 -0.006223524 18 1 0.000008695 0.000067470 0.001087338 19 1 0.000008316 -0.000066362 0.001086324 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223524 RMS 0.002091207 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 = 0.005772384 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61550 # 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 0.691739 -0.712862 -0.534293 2 6 0 0.691693 0.712382 -0.534900 3 6 0 1.817437 1.414766 -0.117486 4 6 0 2.919036 0.698169 0.375833 5 6 0 2.919109 -0.697824 0.376327 6 6 0 1.817550 -1.414867 -0.116423 7 6 0 -0.682200 -1.281326 -0.699428 8 6 0 -0.682265 1.280654 -0.700710 9 1 0 1.825574 2.502692 -0.117951 10 1 0 3.773524 1.241511 0.778093 11 1 0 3.773664 -1.240795 0.778944 12 1 0 1.825759 -2.502791 -0.116087 13 1 0 -0.982555 -1.381410 -1.758847 14 1 0 -0.982517 1.379691 -1.760249 15 16 0 -1.622985 0.000070 0.152759 16 8 0 -1.348634 0.001095 1.572102 17 8 0 -3.010434 -0.000468 -0.239160 18 1 0 -0.792629 -2.295967 -0.285656 19 1 0 -0.792740 2.295690 -0.287916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425245 0.000000 3 C 2.442893 1.390998 0.000000 4 C 2.789300 2.406386 1.403708 0.000000 5 C 2.406373 2.789336 2.433222 1.395993 0.000000 6 C 1.390999 2.442922 2.829634 2.433210 1.403705 7 C 1.496038 2.426835 3.722332 4.247763 3.803570 8 C 2.426868 1.496057 2.570340 3.803630 4.247855 9 H 3.434925 2.159801 1.087956 2.166975 3.418103 10 H 3.878058 3.391403 2.158323 1.089579 2.156956 11 H 3.391396 3.878097 3.417955 2.156959 1.089579 12 H 2.159802 3.434946 3.917567 3.418097 2.166978 13 H 2.179391 2.947053 4.283996 4.909574 4.499916 14 H 2.947012 2.179395 3.246482 4.499938 4.909553 15 S 2.517590 2.517538 3.729732 4.600767 4.600832 16 O 3.018238 3.018000 3.857094 4.486645 4.486869 17 O 3.781626 3.781714 5.032497 6.002077 6.002050 18 H 2.184351 3.363852 4.539853 4.814445 4.095031 19 H 3.363891 2.184355 2.760090 4.095109 4.814578 6 7 8 9 10 6 C 0.000000 7 C 2.570307 0.000000 8 C 3.722405 2.561981 0.000000 9 H 3.917568 4.576662 2.849954 0.000000 10 H 3.417944 5.329283 4.694939 2.487566 0.000000 11 H 2.158325 4.694885 5.329389 4.314298 2.482306 12 H 1.087955 2.849933 4.576726 5.005483 4.314296 13 H 3.246423 1.105712 2.880349 5.066002 5.994670 14 H 4.283935 2.880373 1.105705 3.441461 5.392792 15 S 3.729851 1.803684 1.803679 4.269538 5.572659 16 O 3.857562 2.692320 2.692024 4.380623 5.329689 17 O 5.032397 2.696872 2.697160 5.446785 6.971327 18 H 2.760075 1.101316 3.602314 5.469025 5.873250 19 H 4.539962 3.602306 1.101318 2.631977 4.806084 11 12 13 14 15 11 H 0.000000 12 H 2.487579 0.000000 13 H 5.392752 3.441334 0.000000 14 H 5.994640 5.065901 2.761101 0.000000 15 S 5.572762 4.269710 2.443947 2.444004 0.000000 16 O 5.330040 4.381347 3.624990 3.624794 1.445615 17 O 6.971293 5.446607 2.885956 2.886347 1.441740 18 H 4.806016 2.632012 1.744356 3.964965 2.480622 19 H 5.873411 5.469139 3.964937 1.744372 2.480599 16 17 18 19 16 O 0.000000 17 O 2.458099 0.000000 18 H 3.006144 3.192199 0.000000 19 H 3.005636 3.192630 4.591657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762828 0.7492335 0.6784953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8765926026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000256 0.000000 0.000565 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) = -0.824662231440E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137445 -0.000094596 0.004010707 2 6 -0.001136891 0.000099077 0.004008323 3 6 0.000010230 0.000102323 0.000272459 4 6 0.001467624 -0.000027530 -0.003212947 5 6 0.001467104 0.000027346 -0.003211729 6 6 0.000009129 -0.000100171 0.000275990 7 6 -0.000353501 -0.002244699 0.004612684 8 6 -0.000353451 0.002246456 0.004605444 9 1 0.000021095 0.000006651 -0.000028178 10 1 0.000229512 -0.000011645 -0.000522696 11 1 0.000229435 0.000011463 -0.000522545 12 1 0.000020908 -0.000006516 -0.000027639 13 1 0.000140934 -0.000765985 0.000490360 14 1 0.000140818 0.000765649 0.000488991 15 16 -0.001866948 -0.000004008 -0.004549558 16 8 0.000834740 -0.000012762 -0.002617489 17 8 0.000217484 0.000007987 -0.005858574 18 1 0.000029765 0.000069904 0.000893638 19 1 0.000029457 -0.000068945 0.000892758 ------------------------------------------------------------------- Cartesian Forces: Max 0.005858574 RMS 0.001790583 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 = 0.006346774 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85952 # 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 0.689019 -0.713042 -0.523784 2 6 0 0.688975 0.712573 -0.524397 3 6 0 1.817724 1.415012 -0.116623 4 6 0 2.923460 0.698064 0.366930 5 6 0 2.923532 -0.697718 0.367428 6 6 0 1.817834 -1.415107 -0.115550 7 6 0 -0.682860 -1.286834 -0.687238 8 6 0 -0.682925 1.286166 -0.688540 9 1 0 1.826329 2.502927 -0.118222 10 1 0 3.781800 1.241345 0.761013 11 1 0 3.781937 -1.240635 0.761869 12 1 0 1.826509 -2.503022 -0.116340 13 1 0 -0.978591 -1.404652 -1.745830 14 1 0 -0.978556 1.402920 -1.747270 15 16 0 -1.625192 0.000067 0.148605 16 8 0 -1.348209 0.001069 1.567428 17 8 0 -3.010206 -0.000452 -0.251168 18 1 0 -0.791616 -2.295634 -0.257516 19 1 0 -0.791736 2.295383 -0.259807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425615 0.000000 3 C 2.443024 1.390602 0.000000 4 C 2.788784 2.405743 1.403741 0.000000 5 C 2.405731 2.788820 2.433257 1.395782 0.000000 6 C 1.390602 2.443052 2.830118 2.433246 1.403738 7 C 1.495997 2.430242 3.725385 4.249310 3.803346 8 C 2.430269 1.496015 2.568450 3.803405 4.249399 9 H 3.435173 2.159611 1.087951 2.167164 3.418163 10 H 3.877580 3.390789 2.158240 1.089589 2.156734 11 H 3.390782 3.877618 3.417944 2.156737 1.089589 12 H 2.159612 3.435192 3.918043 3.418158 2.167167 13 H 2.180056 2.958938 4.292342 4.910312 4.493570 14 H 2.958888 2.180058 3.237026 4.493594 4.910286 15 S 2.513206 2.513159 3.731767 4.607071 4.607133 16 O 3.005565 3.005343 3.854658 4.491565 4.491778 17 O 3.777085 3.777168 5.032946 6.006526 6.006503 18 H 2.183524 3.363433 4.538435 4.811855 4.092214 19 H 3.363471 2.183529 2.757687 4.092299 4.811994 6 7 8 9 10 6 C 0.000000 7 C 2.568415 0.000000 8 C 3.725452 2.573001 0.000000 9 H 3.918044 4.580622 2.846423 0.000000 10 H 3.417932 5.331258 4.694356 2.487672 0.000000 11 H 2.158241 4.694301 5.331361 4.314305 2.481980 12 H 1.087950 2.846396 4.580679 5.005950 4.314302 13 H 3.236961 1.105420 2.906163 5.077978 5.995572 14 H 4.292270 2.906179 1.105413 3.425083 5.383175 15 S 3.731880 1.800761 1.800759 4.271827 5.581343 16 O 3.855101 2.680468 2.680199 4.379315 5.339062 17 O 5.032854 2.694713 2.694980 5.447628 6.978389 18 H 2.757665 1.101892 3.609278 5.468019 5.870584 19 H 4.538546 3.609270 1.101893 2.630092 4.803156 11 12 13 14 15 11 H 0.000000 12 H 2.487685 0.000000 13 H 5.383130 3.424944 0.000000 14 H 5.995536 5.077864 2.807572 0.000000 15 S 5.581441 4.271989 2.445447 2.445501 0.000000 16 O 5.339397 4.379998 3.618059 3.617879 1.445607 17 O 6.978360 5.447462 2.886737 2.887105 1.441555 18 H 4.803079 2.630118 1.744673 3.991693 2.475888 19 H 5.870752 5.468133 3.991671 1.744688 2.475869 16 17 18 19 16 O 0.000000 17 O 2.463641 0.000000 18 H 2.985810 3.192184 0.000000 19 H 2.985352 3.192575 4.591017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842035 0.7495827 0.6772515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9316030498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000306 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) = -0.833951770704E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=8.80D-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=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-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 -0.000778831 -0.000071116 0.003445300 2 6 -0.000778382 0.000074504 0.003443197 3 6 0.000194346 0.000035981 0.000332513 4 6 0.001621544 -0.000017974 -0.003077363 5 6 0.001621125 0.000017954 -0.003075996 6 6 0.000193602 -0.000034099 0.000336085 7 6 -0.000164240 -0.001766964 0.003944431 8 6 -0.000164126 0.001768231 0.003938638 9 1 0.000023298 0.000002208 0.000008133 10 1 0.000230150 -0.000010464 -0.000502824 11 1 0.000230091 0.000010314 -0.000502641 12 1 0.000023183 -0.000002073 0.000008685 13 1 0.000132060 -0.000609281 0.000427625 14 1 0.000131935 0.000608981 0.000426483 15 16 -0.002234292 -0.000003059 -0.003378051 16 8 -0.000389841 -0.000011515 -0.001799847 17 8 0.000040440 0.000007551 -0.005434441 18 1 0.000034083 0.000071718 0.000730402 19 1 0.000033855 -0.000070897 0.000729670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434441 RMS 0.001561470 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 = 0.006615844 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 = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.10349 # 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 0.686953 -0.713183 -0.513443 2 6 0 0.686909 0.712724 -0.514063 3 6 0 1.818587 1.415126 -0.115542 4 6 0 2.928896 0.697966 0.357224 5 6 0 2.928966 -0.697621 0.357727 6 6 0 1.818696 -1.415215 -0.114458 7 6 0 -0.683108 -1.291671 -0.675315 8 6 0 -0.683173 1.291007 -0.676633 9 1 0 1.827317 2.503044 -0.117446 10 1 0 3.791269 1.241239 0.742428 11 1 0 3.791404 -1.240534 0.743292 12 1 0 1.827494 -2.503134 -0.115543 13 1 0 -0.974343 -1.425595 -1.732977 14 1 0 -0.974311 1.423849 -1.734451 15 16 0 -1.627997 0.000063 0.145124 16 8 0 -1.350548 0.001043 1.563893 17 8 0 -3.010242 -0.000434 -0.263818 18 1 0 -0.790411 -2.294942 -0.231249 19 1 0 -0.790538 2.294716 -0.233570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425907 0.000000 3 C 2.443076 1.390281 0.000000 4 C 2.788496 2.405382 1.403784 0.000000 5 C 2.405370 2.788531 2.433233 1.395587 0.000000 6 C 1.390281 2.443102 2.830341 2.433221 1.403781 7 C 1.495967 2.433218 3.728079 4.251043 3.803571 8 C 2.433239 1.495983 2.566911 3.803629 4.251128 9 H 3.435311 2.159417 1.087955 2.167278 3.418139 10 H 3.877339 3.390449 2.158198 1.089594 2.156557 11 H 3.390442 3.877375 3.417912 2.156560 1.089593 12 H 2.159417 3.435330 3.918269 3.418133 2.167280 13 H 2.180526 2.969497 4.299563 4.910572 4.487406 14 H 2.969438 2.180527 3.228192 4.487430 4.910541 15 S 2.510264 2.510220 3.734875 4.614903 4.614962 16 O 2.996140 2.995935 3.855327 4.500599 4.500801 17 O 3.773536 3.773612 5.034222 6.012222 6.012203 18 H 2.182705 3.362814 4.537055 4.810098 4.090489 19 H 3.362851 2.182711 2.755929 4.090579 4.810241 6 7 8 9 10 6 C 0.000000 7 C 2.566875 0.000000 8 C 3.728140 2.582678 0.000000 9 H 3.918270 4.584028 2.843288 0.000000 10 H 3.417901 5.333449 4.694341 2.487697 0.000000 11 H 2.158199 4.694286 5.333547 4.314265 2.481773 12 H 1.087955 2.843257 4.584078 5.006178 4.314262 13 H 3.228123 1.105170 2.929260 5.088560 5.995889 14 H 4.299482 2.929269 1.105164 3.410057 5.373920 15 S 3.734982 1.798475 1.798475 4.274699 5.591577 16 O 3.855743 2.670325 2.670085 4.380153 5.352679 17 O 5.034139 2.692986 2.693230 5.448927 6.986761 18 H 2.755903 1.102389 3.615093 5.466821 5.868937 19 H 4.537166 3.615087 1.102390 2.628698 4.801597 11 12 13 14 15 11 H 0.000000 12 H 2.487709 0.000000 13 H 5.373871 3.409908 0.000000 14 H 5.995847 5.088434 2.849444 0.000000 15 S 5.591671 4.274852 2.446840 2.446891 0.000000 16 O 5.352996 4.380794 3.611949 3.611787 1.445643 17 O 6.986737 5.448778 2.886935 2.887275 1.441470 18 H 4.801514 2.628718 1.744930 4.015326 2.471894 19 H 5.869109 5.466935 4.015310 1.744943 2.471877 16 17 18 19 16 O 0.000000 17 O 2.468829 0.000000 18 H 2.967800 3.192723 0.000000 19 H 2.967393 3.193073 4.589659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918559 0.7493544 0.6756866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9494538855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.842100916260E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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= 43 RMS=9.13D-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 -0.000491274 -0.000053616 0.002995557 2 6 -0.000490908 0.000056154 0.002993683 3 6 0.000350035 -0.000007392 0.000339888 4 6 0.001711875 -0.000010798 -0.002944223 5 6 0.001711513 0.000010851 -0.002942735 6 6 0.000349553 0.000008999 0.000343469 7 6 -0.000030931 -0.001343358 0.003403222 8 6 -0.000030734 0.001344345 0.003398718 9 1 0.000028449 -0.000000858 0.000029238 10 1 0.000225239 -0.000009642 -0.000480548 11 1 0.000225193 0.000009517 -0.000480336 12 1 0.000028386 0.000000989 0.000029798 13 1 0.000121837 -0.000476636 0.000369123 14 1 0.000121715 0.000476391 0.000368198 15 16 -0.002377144 -0.000002388 -0.002466252 16 8 -0.001488673 -0.000010259 -0.001136226 17 8 -0.000029050 0.000007012 -0.005014450 18 1 0.000032538 0.000068730 0.000597232 19 1 0.000032383 -0.000068043 0.000596644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014450 RMS 0.001397176 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 = 0.006466544 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 = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34743 # 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 0.685551 -0.713288 -0.503360 2 6 0 0.685509 0.712836 -0.503986 3 6 0 1.820037 1.415140 -0.114389 4 6 0 2.935169 0.697878 0.346894 5 6 0 2.935238 -0.697532 0.347402 6 6 0 1.820143 -1.415225 -0.113292 7 6 0 -0.682979 -1.295720 -0.663798 8 6 0 -0.683043 1.295060 -0.665130 9 1 0 1.828655 2.503071 -0.115975 10 1 0 3.801632 1.241185 0.722755 11 1 0 3.801765 -1.240484 0.723629 12 1 0 1.828829 -2.503155 -0.114048 13 1 0 -0.969904 -1.443838 -1.720548 14 1 0 -0.969876 1.442080 -1.722053 15 16 0 -1.631211 0.000061 0.142329 16 8 0 -1.355853 0.001017 1.561554 17 8 0 -3.010383 -0.000416 -0.276829 18 1 0 -0.789140 -2.293951 -0.207234 19 1 0 -0.789272 2.293748 -0.209581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426124 0.000000 3 C 2.443064 1.390025 0.000000 4 C 2.788386 2.405242 1.403840 0.000000 5 C 2.405231 2.788419 2.433168 1.395409 0.000000 6 C 1.390024 2.443088 2.830365 2.433157 1.403837 7 C 1.495942 2.435693 3.730376 4.252872 3.804189 8 C 2.435709 1.495957 2.565763 3.804244 4.252952 9 H 3.435363 2.159230 1.087966 2.167335 3.418055 10 H 3.877278 3.390320 2.158192 1.089594 2.156421 11 H 3.390314 3.877313 3.417874 2.156424 1.089593 12 H 2.159230 3.435380 3.918305 3.418050 2.167338 13 H 2.180776 2.978533 4.305493 4.910281 4.481465 14 H 2.978466 2.180776 3.220080 4.481490 4.910244 15 S 2.508618 2.508577 3.738912 4.623917 4.623974 16 O 2.990223 2.990034 3.859379 4.513744 4.513934 17 O 3.770866 3.770934 5.036183 6.018823 6.018807 18 H 2.181949 3.362057 4.535833 4.809218 4.089886 19 H 3.362094 2.181957 2.754905 4.089979 4.809362 6 7 8 9 10 6 C 0.000000 7 C 2.565728 0.000000 8 C 3.730430 2.590781 0.000000 9 H 3.918306 4.586854 2.840685 0.000000 10 H 3.417863 5.335744 4.694831 2.487662 0.000000 11 H 2.158193 4.694778 5.335836 4.314198 2.481670 12 H 1.087965 2.840652 4.586898 5.006227 4.314195 13 H 3.220009 1.104982 2.949196 5.097517 5.995552 14 H 4.305404 2.949197 1.104977 3.396610 5.365141 15 S 3.739013 1.796672 1.796674 4.278136 5.602952 16 O 3.859768 2.662044 2.661831 4.383546 5.370406 17 O 5.036111 2.691536 2.691755 5.450652 6.996020 18 H 2.754877 1.102808 3.619659 5.465584 5.868327 19 H 4.535945 3.619654 1.102809 2.627950 4.801410 11 12 13 14 15 11 H 0.000000 12 H 2.487673 0.000000 13 H 5.365090 3.396455 0.000000 14 H 5.995504 5.097383 2.885919 0.000000 15 S 5.603043 4.278281 2.447955 2.448001 0.000000 16 O 5.370705 4.384144 3.606766 3.606622 1.445691 17 O 6.996002 5.450521 2.886407 2.886718 1.441461 18 H 4.801324 2.627967 1.745133 4.035502 2.468556 19 H 5.868501 5.465699 4.035493 1.745144 2.468543 16 17 18 19 16 O 0.000000 17 O 2.473282 0.000000 18 H 2.952399 3.193598 0.000000 19 H 2.952042 3.193907 4.587700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991540 0.7485886 0.6738564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9331510857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000378 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) = -0.849418027726E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 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=4.88D-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 -0.000270705 -0.000039949 0.002646487 2 6 -0.000270401 0.000041879 0.002644800 3 6 0.000473459 -0.000032537 0.000310533 4 6 0.001745788 -0.000005145 -0.002815653 5 6 0.001745455 0.000005196 -0.002814070 6 6 0.000473136 0.000033880 0.000314093 7 6 0.000068487 -0.001003647 0.002977311 8 6 0.000068747 0.001004500 0.002973917 9 1 0.000034964 -0.000002851 0.000037807 10 1 0.000216875 -0.000009102 -0.000457614 11 1 0.000216838 0.000008989 -0.000457379 12 1 0.000034935 0.000002973 0.000038361 13 1 0.000112002 -0.000371403 0.000317473 14 1 0.000111888 0.000371223 0.000316748 15 16 -0.002393638 -0.000001894 -0.001761567 16 8 -0.002395348 -0.000009034 -0.000617200 17 8 -0.000032217 0.000006360 -0.004640015 18 1 0.000029913 0.000061786 0.000493211 19 1 0.000029822 -0.000061222 0.000492758 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640015 RMS 0.001287369 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 = 0.005927170 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59138 # 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 0.684762 -0.713358 -0.493611 2 6 0 0.684720 0.712913 -0.494243 3 6 0 1.822017 1.415090 -0.113302 4 6 0 2.942024 0.697799 0.336173 5 6 0 2.942092 -0.697453 0.336688 6 6 0 1.822123 -1.415170 -0.112191 7 6 0 -0.682513 -1.298999 -0.652775 8 6 0 -0.682576 1.298342 -0.654119 9 1 0 1.830397 2.503037 -0.114200 10 1 0 3.812524 1.241170 0.702485 11 1 0 3.812655 -1.240473 0.703370 12 1 0 1.830569 -2.503116 -0.112247 13 1 0 -0.965370 -1.459366 -1.708709 14 1 0 -0.965345 1.457599 -1.710239 15 16 0 -1.634663 0.000058 0.140191 16 8 0 -1.363938 0.000992 1.560348 17 8 0 -3.010497 -0.000398 -0.289953 18 1 0 -0.787844 -2.292763 -0.185559 19 1 0 -0.787979 2.292580 -0.187927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426272 0.000000 3 C 2.443005 1.389824 0.000000 4 C 2.788393 2.405252 1.403905 0.000000 5 C 2.405242 2.788423 2.433084 1.395252 0.000000 6 C 1.389824 2.443028 2.830260 2.433073 1.403902 7 C 1.495910 2.437673 3.732289 4.254701 3.805082 8 C 2.437686 1.495923 2.564975 3.805135 4.254775 9 H 3.435350 2.159062 1.087980 2.167357 3.417939 10 H 3.877335 3.390335 2.158211 1.089591 2.156321 11 H 3.390329 3.877366 3.417836 2.156324 1.089590 12 H 2.159062 3.435366 3.918216 3.417934 2.167359 13 H 2.180809 2.986055 4.310145 4.909443 4.475759 14 H 2.985983 2.180807 3.212694 4.475783 4.909402 15 S 2.508066 2.508028 3.743689 4.633715 4.633769 16 O 2.987677 2.987503 3.866663 4.530502 4.530680 17 O 3.768916 3.768976 5.038652 6.025946 6.025934 18 H 2.181280 3.361224 4.534840 4.809114 4.090254 19 H 3.361261 2.181289 2.754567 4.090346 4.809257 6 7 8 9 10 6 C 0.000000 7 C 2.564942 0.000000 8 C 3.732338 2.597341 0.000000 9 H 3.918216 4.589145 2.838632 0.000000 10 H 3.417826 5.338028 4.695696 2.487592 0.000000 11 H 2.158212 4.695646 5.338113 4.314121 2.481643 12 H 1.087980 2.838600 4.589184 5.006154 4.314118 13 H 3.212622 1.104863 2.965989 5.104842 5.994583 14 H 4.310050 2.965983 1.104858 3.384738 5.356876 15 S 3.743786 1.795253 1.795254 4.282085 5.615014 16 O 3.867025 2.655603 2.655416 4.389546 5.391635 17 O 5.038590 2.690263 2.690458 5.452736 7.005716 18 H 2.754538 1.103156 3.623074 5.464429 5.868620 19 H 4.534950 3.623071 1.103156 2.627854 4.802388 11 12 13 14 15 11 H 0.000000 12 H 2.487602 0.000000 13 H 5.356824 3.384580 0.000000 14 H 5.994530 5.104702 2.916966 0.000000 15 S 5.615101 4.282224 2.448735 2.448776 0.000000 16 O 5.391916 4.390104 3.602532 3.602404 1.445731 17 O 7.005704 5.452624 2.885134 2.885415 1.441508 18 H 4.802302 2.627872 1.745294 4.052329 2.465815 19 H 5.868791 5.464543 4.052326 1.745304 2.465805 16 17 18 19 16 O 0.000000 17 O 2.476847 0.000000 18 H 2.939624 3.194687 0.000000 19 H 2.939314 3.194957 4.585344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059940 0.7473734 0.6718349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8877163949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.856158589455E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108117 -0.000029116 0.002377888 2 6 -0.000107855 0.000030641 0.002376373 3 6 0.000564755 -0.000045245 0.000260010 4 6 0.001737391 -0.000000922 -0.002693465 5 6 0.001737053 0.000000901 -0.002691817 6 6 0.000564511 0.000046355 0.000263514 7 6 0.000141948 -0.000748095 0.002654648 8 6 0.000142246 0.000748929 0.002652169 9 1 0.000041362 -0.000003978 0.000037945 10 1 0.000206870 -0.000008642 -0.000434974 11 1 0.000206838 0.000008529 -0.000434723 12 1 0.000041352 0.000004088 0.000038492 13 1 0.000103167 -0.000292292 0.000275287 14 1 0.000103064 0.000292175 0.000274732 15 16 -0.002344842 -0.000001526 -0.001225769 16 8 -0.003087376 -0.000007892 -0.000231786 17 8 0.000001936 0.000005630 -0.004328946 18 1 0.000027869 0.000053706 0.000415379 19 1 0.000027827 -0.000053246 0.000415045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328946 RMS 0.001216668 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 = 0.005217052 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83542 # 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 0.684488 -0.713398 -0.484233 2 6 0 0.684447 0.712959 -0.484872 3 6 0 1.824434 1.415001 -0.112378 4 6 0 2.949210 0.697732 0.325273 5 6 0 2.949277 -0.697386 0.325795 6 6 0 1.824539 -1.415077 -0.111252 7 6 0 -0.681766 -1.301612 -0.642238 8 6 0 -0.681828 1.300959 -0.643590 9 1 0 1.832532 2.502966 -0.112439 10 1 0 3.823611 1.241179 0.682040 11 1 0 3.823740 -1.240487 0.682937 12 1 0 1.832704 -2.503041 -0.110460 13 1 0 -0.960829 -1.472501 -1.697473 14 1 0 -0.960808 1.470727 -1.699024 15 16 0 -1.638223 0.000056 0.138631 16 8 0 -1.374350 0.000969 1.560100 17 8 0 -3.010491 -0.000382 -0.303034 18 1 0 -0.786524 -2.291463 -0.165994 19 1 0 -0.786660 2.291298 -0.168378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426357 0.000000 3 C 2.442916 1.389671 0.000000 4 C 2.788468 2.405352 1.403971 0.000000 5 C 2.405342 2.788495 2.432991 1.395118 0.000000 6 C 1.389671 2.442936 2.830078 2.432982 1.403968 7 C 1.495864 2.439221 3.733869 4.256458 3.806133 8 C 2.439231 1.495875 2.564477 3.806181 4.256525 9 H 3.435293 2.158919 1.087995 2.167356 3.417810 10 H 3.877456 3.390435 2.158245 1.089585 2.156248 11 H 3.390430 3.877484 3.417801 2.156251 1.089585 12 H 2.158919 3.435307 3.918051 3.417805 2.167358 13 H 2.180654 2.992251 4.313686 4.908137 4.470273 14 H 2.992176 2.180652 3.205951 4.470295 4.908092 15 S 2.508378 2.508343 3.749010 4.643935 4.643987 16 O 2.988048 2.987890 3.876711 4.550104 4.550270 17 O 3.767505 3.767557 5.041444 6.033255 6.033247 18 H 2.180697 3.360355 4.534077 4.809608 4.091350 19 H 3.360393 2.180706 2.754786 4.091438 4.809747 6 7 8 9 10 6 C 0.000000 7 C 2.564446 0.000000 8 C 3.733913 2.602571 0.000000 9 H 3.918052 4.590991 2.837067 0.000000 10 H 3.417792 5.340217 4.696791 2.487509 0.000000 11 H 2.158245 4.696744 5.340296 4.314043 2.481666 12 H 1.087995 2.837037 4.591025 5.006007 4.314041 13 H 3.205880 1.104808 2.980032 5.110727 5.993080 14 H 4.313588 2.980021 1.104804 3.374243 5.349095 15 S 3.749102 1.794131 1.794132 4.286460 5.627372 16 O 3.877047 2.650789 2.650625 4.397894 5.415525 17 O 5.041394 2.689093 2.689264 5.455085 7.015468 18 H 2.754759 1.103444 3.625542 5.463412 5.869588 19 H 4.534185 3.625541 1.103443 2.628327 4.804223 11 12 13 14 15 11 H 0.000000 12 H 2.487517 0.000000 13 H 5.349045 3.374085 0.000000 14 H 5.993022 5.110585 2.943228 0.000000 15 S 5.627455 4.286593 2.449196 2.449233 0.000000 16 O 5.415788 4.398413 3.599152 3.599041 1.445754 17 O 7.015462 5.454991 2.883177 2.883427 1.441591 18 H 4.804140 2.628347 1.745425 4.066280 2.463584 19 H 5.869755 5.463525 4.066282 1.745434 2.463576 16 17 18 19 16 O 0.000000 17 O 2.479562 0.000000 18 H 2.929195 3.195913 0.000000 19 H 2.928928 3.196147 4.582762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123308 0.7458188 0.6696951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8195403805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862504395573E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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= 43 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 0.000007846 -0.000020545 0.002169532 2 6 0.000008084 0.000021829 0.002168171 3 6 0.000627455 -0.000050675 0.000201160 4 6 0.001700901 0.000002150 -0.002579109 5 6 0.001700547 -0.000002290 -0.002577423 6 6 0.000627228 0.000051587 0.000204577 7 6 0.000194167 -0.000564178 0.002417570 8 6 0.000194481 0.000565070 0.002415829 9 1 0.000046736 -0.000004492 0.000033435 10 1 0.000196387 -0.000008145 -0.000413291 11 1 0.000196354 0.000008025 -0.000413027 12 1 0.000046731 0.000004587 0.000033970 13 1 0.000095454 -0.000235193 0.000243324 14 1 0.000095360 0.000235137 0.000242906 15 16 -0.002266355 -0.000001247 -0.000825718 16 8 -0.003579740 -0.000006866 0.000040326 17 8 0.000054892 0.000004866 -0.004080077 18 1 0.000026740 0.000046697 0.000359040 19 1 0.000026731 -0.000046316 0.000358805 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080077 RMS 0.001169627 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 = 0.004577344 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07954 # 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 0.684618 -0.713412 -0.475220 2 6 0 0.684578 0.712978 -0.475864 3 6 0 1.827184 1.414892 -0.111665 4 6 0 2.956533 0.697675 0.314340 5 6 0 2.956598 -0.697330 0.314869 6 6 0 1.827287 -1.414964 -0.110525 7 6 0 -0.680801 -1.303702 -0.632103 8 6 0 -0.680861 1.303054 -0.633462 9 1 0 1.835009 2.502874 -0.110890 10 1 0 3.834656 1.241203 0.661699 11 1 0 3.834781 -1.240516 0.662611 12 1 0 1.835181 -2.502944 -0.108883 13 1 0 -0.956346 -1.483733 -1.686740 14 1 0 -0.956328 1.481957 -1.688308 15 16 0 -1.641808 0.000054 0.137549 16 8 0 -1.386565 0.000949 1.560596 17 8 0 -3.010306 -0.000368 -0.316008 18 1 0 -0.785165 -2.290100 -0.148114 19 1 0 -0.785301 2.289952 -0.150510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426390 0.000000 3 C 2.442807 1.389558 0.000000 4 C 2.788578 2.405501 1.404034 0.000000 5 C 2.405493 2.788602 2.432898 1.395006 0.000000 6 C 1.389557 2.442824 2.829857 2.432890 1.404031 7 C 1.495802 2.440424 3.735184 4.258106 3.807245 8 C 2.440432 1.495812 2.564190 3.807289 4.258166 9 H 3.435204 2.158802 1.088010 2.167343 3.417680 10 H 3.877608 3.390584 2.158287 1.089578 2.156198 11 H 3.390579 3.877633 3.417769 2.156200 1.089578 12 H 2.158801 3.435216 3.917845 3.417676 2.167345 13 H 2.180353 2.997397 4.316355 4.906474 4.464975 14 H 2.997320 2.180349 3.199725 4.464995 4.906425 15 S 2.509338 2.509305 3.754701 4.654318 4.654367 16 O 2.990762 2.990617 3.888942 4.571770 4.571925 17 O 3.766463 3.766509 5.044405 6.040511 6.040506 18 H 2.180185 3.359471 4.533504 4.810506 4.092928 19 H 3.359508 2.180194 2.755416 4.093013 4.810639 6 7 8 9 10 6 C 0.000000 7 C 2.564162 0.000000 8 C 3.735223 2.606756 0.000000 9 H 3.917846 4.592492 2.835887 0.000000 10 H 3.417761 5.342267 4.697995 2.487427 0.000000 11 H 2.158288 4.697953 5.342338 4.313972 2.481719 12 H 1.088009 2.835860 4.592523 5.005818 4.313970 13 H 3.199655 1.104806 2.991900 5.115467 5.991172 14 H 4.316255 2.991885 1.104803 3.364831 5.341725 15 S 3.754789 1.793232 1.793233 4.291164 5.639756 16 O 3.889254 2.647290 2.647146 4.408178 5.441267 17 O 5.044364 2.687972 2.688121 5.457598 7.025020 18 H 2.755391 1.103684 3.627285 5.462536 5.871000 19 H 4.533610 3.627286 1.103684 2.629246 4.806616 11 12 13 14 15 11 H 0.000000 12 H 2.487434 0.000000 13 H 5.341676 3.364676 0.000000 14 H 5.991110 5.115324 2.965690 0.000000 15 S 5.639835 4.291291 2.449391 2.449422 0.000000 16 O 5.441513 4.408660 3.596465 3.596368 1.445757 17 O 7.025018 5.457520 2.880631 2.880854 1.441700 18 H 4.806538 2.629269 1.745538 4.077978 2.461757 19 H 5.871161 5.462646 4.077984 1.745545 2.461750 16 17 18 19 16 O 0.000000 17 O 2.481567 0.000000 18 H 2.920664 3.197235 0.000000 19 H 2.920435 3.197436 4.580052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181812 0.7440292 0.6674947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7348963983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.868568651206E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-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 0.000088525 -0.000013881 0.002004686 2 6 0.000088746 0.000015040 0.002003471 3 6 0.000666686 -0.000052410 0.000142514 4 6 0.001647391 0.000004336 -0.002473234 5 6 0.001647015 -0.000004623 -0.002471531 6 6 0.000666437 0.000053157 0.000145829 7 6 0.000229641 -0.000435737 0.002246081 8 6 0.000229952 0.000436732 0.002244911 9 1 0.000050743 -0.000004643 0.000026964 10 1 0.000185956 -0.000007615 -0.000393016 11 1 0.000185921 0.000007483 -0.000392746 12 1 0.000050734 0.000004723 0.000027479 13 1 0.000088733 -0.000195139 0.000220425 14 1 0.000088648 0.000195139 0.000220114 15 16 -0.002176566 -0.000001036 -0.000531180 16 8 -0.003907247 -0.000005965 0.000223511 17 8 0.000115906 0.000004116 -0.003882387 18 1 0.000026382 0.000041557 0.000319130 19 1 0.000026397 -0.000041234 0.000318979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907247 RMS 0.001134868 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 = 0.004111862 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32374 # 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 0.685053 -0.713404 -0.466536 2 6 0 0.685014 0.712975 -0.467185 3 6 0 1.830173 1.414772 -0.111177 4 6 0 2.963864 0.697628 0.303454 5 6 0 2.963928 -0.697285 0.303991 6 6 0 1.830274 -1.414841 -0.110023 7 6 0 -0.679673 -1.305407 -0.622260 8 6 0 -0.679732 1.304764 -0.623623 9 1 0 1.837760 2.502768 -0.109643 10 1 0 3.845515 1.241236 0.641607 11 1 0 3.845638 -1.240554 0.642533 12 1 0 1.837930 -2.502835 -0.107609 13 1 0 -0.951962 -1.493567 -1.676365 14 1 0 -0.951948 1.491791 -1.677945 15 16 0 -1.645370 0.000053 0.136843 16 8 0 -1.400114 0.000930 1.561630 17 8 0 -3.009911 -0.000355 -0.328872 18 1 0 -0.783752 -2.288695 -0.131462 19 1 0 -0.783887 2.288562 -0.133866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426379 0.000000 3 C 2.442685 1.389478 0.000000 4 C 2.788706 2.405676 1.404091 0.000000 5 C 2.405669 2.788726 2.432807 1.394914 0.000000 6 C 1.389477 2.442701 2.829613 2.432800 1.404089 7 C 1.495725 2.441370 3.736296 4.259632 3.808357 8 C 2.441376 1.495734 2.564045 3.808396 4.259686 9 H 3.435094 2.158708 1.088024 2.167323 3.417556 10 H 3.877773 3.390759 2.158334 1.089571 2.156164 11 H 3.390755 3.877795 3.417739 2.156166 1.089571 12 H 2.158707 3.435104 3.917616 3.417552 2.167324 13 H 2.179944 3.001772 4.318393 4.904560 4.459828 14 H 3.001694 2.179940 3.193883 4.459846 4.904509 15 S 2.510768 2.510737 3.760631 4.664699 4.664745 16 O 2.995272 2.995139 3.902818 4.594856 4.595000 17 O 3.765653 3.765692 5.047413 6.047561 6.047559 18 H 2.179726 3.358572 4.533066 4.811643 4.094791 19 H 3.358609 2.179735 2.756326 4.094870 4.811769 6 7 8 9 10 6 C 0.000000 7 C 2.564020 0.000000 8 C 3.736331 2.610171 0.000000 9 H 3.917616 4.593740 2.834988 0.000000 10 H 3.417731 5.344163 4.699224 2.487352 0.000000 11 H 2.158334 4.699186 5.344228 4.313908 2.481791 12 H 1.088023 2.834965 4.593767 5.005603 4.313906 13 H 3.193816 1.104845 3.002171 5.119361 5.988984 14 H 4.318292 3.002153 1.104842 3.356206 5.334675 15 S 3.760714 1.792494 1.792494 4.296107 5.652004 16 O 3.903107 2.644793 2.644667 4.419975 5.468220 17 O 5.047381 2.686865 2.686995 5.460183 7.034219 18 H 2.756305 1.103889 3.628497 5.461769 5.872663 19 H 4.533167 3.628499 1.103889 2.630495 4.809326 11 12 13 14 15 11 H 0.000000 12 H 2.487359 0.000000 13 H 5.334629 3.356056 0.000000 14 H 5.988920 5.119220 2.985358 0.000000 15 S 5.652079 4.296229 2.449375 2.449402 0.000000 16 O 5.468449 4.420422 3.594297 3.594213 1.445742 17 O 7.034221 5.460121 2.877598 2.877795 1.441826 18 H 4.809254 2.630521 1.745636 4.088028 2.460232 19 H 5.872815 5.461877 4.088038 1.745643 2.460226 16 17 18 19 16 O 0.000000 17 O 2.483031 0.000000 18 H 2.913563 3.198633 0.000000 19 H 2.913367 3.198804 4.577258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235965 0.7420882 0.6652736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6389982457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.874415514216E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=6.63D-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= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143538 -0.000008780 0.001870948 2 6 0.000143749 0.000009886 0.001869863 3 6 0.000687722 -0.000052492 0.000088731 4 6 0.001584370 0.000005920 -0.002375718 5 6 0.001583970 -0.000006363 -0.002374019 6 6 0.000687432 0.000053102 0.000091921 7 6 0.000252548 -0.000347761 0.002121986 8 6 0.000252846 0.000348883 0.002121259 9 1 0.000053397 -0.000004619 0.000020117 10 1 0.000175781 -0.000007099 -0.000374361 11 1 0.000175742 0.000006953 -0.000374089 12 1 0.000053381 0.000004686 0.000020612 13 1 0.000082813 -0.000167565 0.000204555 14 1 0.000082735 0.000167615 0.000204320 15 16 -0.002083999 -0.000000867 -0.000316359 16 8 -0.004108393 -0.000005185 0.000340554 17 8 0.000179263 0.000003404 -0.003722593 18 1 0.000026538 0.000038169 0.000291179 19 1 0.000026567 -0.000037886 0.000291096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004108393 RMS 0.001105660 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 = 0.003810702 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56797 # 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 0.685711 -0.713379 -0.458135 2 6 0 0.685673 0.712955 -0.458789 3 6 0 1.833328 1.414645 -0.110905 4 6 0 2.971126 0.697590 0.292649 5 6 0 2.971188 -0.697249 0.293193 6 6 0 1.833427 -1.414711 -0.109736 7 6 0 -0.678427 -1.306840 -0.612602 8 6 0 -0.678485 1.306202 -0.613967 9 1 0 1.840718 2.502654 -0.108723 10 1 0 3.856117 1.241273 0.621814 11 1 0 3.856236 -1.240599 0.622755 12 1 0 1.840886 -2.502718 -0.106663 13 1 0 -0.947699 -1.502434 -1.666200 14 1 0 -0.947689 1.500660 -1.667790 15 16 0 -1.648885 0.000051 0.136427 16 8 0 -1.414630 0.000913 1.563036 17 8 0 -3.009288 -0.000344 -0.341649 18 1 0 -0.782272 -2.287252 -0.115634 19 1 0 -0.782405 2.287133 -0.118042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426334 0.000000 3 C 2.442556 1.389425 0.000000 4 C 2.788841 2.405866 1.404140 0.000000 5 C 2.405860 2.788858 2.432718 1.394839 0.000000 6 C 1.389425 2.442569 2.829357 2.432712 1.404138 7 C 1.495637 2.442131 3.737258 4.261040 3.809430 8 C 2.442135 1.495644 2.563988 3.809465 4.261088 9 H 3.434967 2.158633 1.088037 2.167298 3.417438 10 H 3.877942 3.390949 2.158382 1.089564 2.156144 11 H 3.390946 3.877961 3.417709 2.156146 1.089564 12 H 2.158633 3.434976 3.917373 3.417435 2.167299 13 H 2.179462 3.005610 4.320000 4.902487 4.454797 14 H 3.005534 2.179458 3.188314 4.454813 4.902434 15 S 2.512533 2.512503 3.766703 4.674983 4.675027 16 O 3.001129 3.001008 3.917901 4.618885 4.619019 17 O 3.764971 3.765004 5.050383 6.054321 6.054321 18 H 2.179302 3.357657 4.532707 4.812897 4.096793 19 H 3.357693 2.179312 2.757416 4.096866 4.813015 6 7 8 9 10 6 C 0.000000 7 C 2.563967 0.000000 8 C 3.737289 2.613043 0.000000 9 H 3.917373 4.594805 2.834281 0.000000 10 H 3.417703 5.345910 4.700424 2.487288 0.000000 11 H 2.158382 4.700390 5.345968 4.313852 2.481873 12 H 1.088036 2.834262 4.594830 5.005373 4.313850 13 H 3.188250 1.104913 3.011330 5.122668 5.986617 14 H 4.319900 3.011310 1.104911 3.348118 5.327863 15 S 3.766782 1.791870 1.791870 4.301214 5.664034 16 O 3.918168 2.643031 2.642921 4.432920 5.495923 17 O 5.050358 2.685751 2.685864 5.462766 7.042987 18 H 2.757399 1.104069 3.629328 5.461074 5.874434 19 H 4.532803 3.629332 1.104068 2.631978 4.812182 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 5.327820 3.347974 0.000000 14 H 5.986551 5.122530 3.003094 0.000000 15 S 5.664105 4.301331 2.449201 2.449225 0.000000 16 O 5.496136 4.433334 3.592497 3.592424 1.445713 17 O 7.042991 5.462718 2.874171 2.874344 1.441962 18 H 4.812116 2.632008 1.745726 4.096930 2.458924 19 H 5.874578 5.461178 4.096942 1.745732 2.458920 16 17 18 19 16 O 0.000000 17 O 2.484101 0.000000 18 H 2.907492 3.200098 0.000000 19 H 2.907324 3.200244 4.574386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286373 0.7400571 0.6630574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5357888726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.880079683489E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000180291 -0.000004932 0.001759607 2 6 0.000180495 0.000006033 0.001758638 3 6 0.000695115 -0.000051913 0.000041757 4 6 0.001516660 0.000007070 -0.002285928 5 6 0.001516236 -0.000007668 -0.002284248 6 6 0.000694780 0.000052409 0.000044805 7 6 0.000266380 -0.000288187 0.002030731 8 6 0.000266656 0.000289440 0.002030340 9 1 0.000054878 -0.000004524 0.000013713 10 1 0.000165938 -0.000006632 -0.000357326 11 1 0.000165895 0.000006471 -0.000357054 12 1 0.000054853 0.000004579 0.000014185 13 1 0.000077536 -0.000148805 0.000193703 14 1 0.000077463 0.000148897 0.000193527 15 16 -0.001992252 -0.000000730 -0.000160562 16 8 -0.004216846 -0.000004517 0.000409978 17 8 0.000241952 0.000002752 -0.003589100 18 1 0.000026967 0.000036117 0.000271629 19 1 0.000027006 -0.000035860 0.000271602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216846 RMS 0.001078591 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 = 0.003627448 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.81224 # 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 0.686532 -0.713340 -0.449973 2 6 0 0.686495 0.712921 -0.450631 3 6 0 1.836592 1.414514 -0.110829 4 6 0 2.978274 0.697558 0.281932 5 6 0 2.978335 -0.697220 0.282484 6 6 0 1.836690 -1.414578 -0.109646 7 6 0 -0.677096 -1.308089 -0.603040 8 6 0 -0.677152 1.307457 -0.604407 9 1 0 1.843825 2.502535 -0.108117 10 1 0 3.866429 1.241314 0.602320 11 1 0 3.866544 -1.240647 0.603276 12 1 0 1.843992 -2.502596 -0.106031 13 1 0 -0.943564 -1.510667 -1.656125 14 1 0 -0.943558 1.508899 -1.657724 15 16 0 -1.652339 0.000050 0.136232 16 8 0 -1.429842 0.000898 1.564682 17 8 0 -3.008431 -0.000335 -0.354366 18 1 0 -0.780719 -2.285766 -0.100312 19 1 0 -0.780849 2.285661 -0.102720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426262 0.000000 3 C 2.442421 1.389396 0.000000 4 C 2.788979 2.406063 1.404181 0.000000 5 C 2.406058 2.788994 2.432631 1.394779 0.000000 6 C 1.389396 2.442432 2.829092 2.432626 1.404180 7 C 1.495539 2.442763 3.738110 4.262338 3.810444 8 C 2.442766 1.495544 2.563979 3.810474 4.262381 9 H 3.434829 2.158575 1.088049 2.167269 3.417326 10 H 3.878110 3.391148 2.158429 1.089558 2.156136 11 H 3.391145 3.878126 3.417679 2.156137 1.089558 12 H 2.158575 3.434837 3.917120 3.417324 2.167270 13 H 2.178932 3.009095 4.321329 4.900320 4.449853 14 H 3.009020 2.178927 3.182927 4.449866 4.900266 15 S 2.514534 2.514506 3.772849 4.685118 4.685159 16 O 3.007992 3.007881 3.933859 4.643520 4.643644 17 O 3.764342 3.764370 5.053252 6.060740 6.060742 18 H 2.178901 3.356720 4.532383 4.814184 4.098840 19 H 3.356755 2.178911 2.758616 4.098907 4.814294 6 7 8 9 10 6 C 0.000000 7 C 2.563961 0.000000 8 C 3.738137 2.615546 0.000000 9 H 3.917120 4.595742 2.833697 0.000000 10 H 3.417674 5.347519 4.701563 2.487233 0.000000 11 H 2.158430 4.701533 5.347570 4.313802 2.481961 12 H 1.088049 2.833681 4.595765 5.005132 4.313800 13 H 3.182867 1.105003 3.019753 5.125589 5.984146 14 H 4.321231 3.019732 1.105001 3.340374 5.321219 15 S 3.772924 1.791327 1.791326 4.306426 5.675806 16 O 3.934105 2.641798 2.641702 4.446723 5.524062 17 O 5.053233 2.684620 2.684717 5.465290 7.051286 18 H 2.758602 1.104231 3.629889 5.460414 5.876220 19 H 4.532475 3.629893 1.104231 2.633625 4.815074 11 12 13 14 15 11 H 0.000000 12 H 2.487238 0.000000 13 H 5.321179 3.340237 0.000000 14 H 5.984079 5.125454 3.019566 0.000000 15 S 5.675873 4.306537 2.448912 2.448933 0.000000 16 O 5.524260 4.447106 3.590946 3.590883 1.445675 17 O 7.051293 5.465253 2.870428 2.870580 1.442106 18 H 4.815014 2.633658 1.745810 4.105062 2.457770 19 H 5.876355 5.460514 4.105076 1.745815 2.457765 16 17 18 19 16 O 0.000000 17 O 2.484892 0.000000 18 H 2.902137 3.201631 0.000000 19 H 2.901994 3.201754 4.571428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333595 0.7379790 0.6608618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4281103499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.885579804765E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000204219 -0.000002059 0.001664665 2 6 0.000204417 0.000003176 0.001663803 3 6 0.000692567 -0.000051102 0.000002010 4 6 0.001447215 0.000007959 -0.002202967 5 6 0.001446776 -0.000008701 -0.002201323 6 6 0.000692188 0.000051505 0.000004907 7 6 0.000273747 -0.000248113 0.001961512 8 6 0.000273998 0.000249491 0.001961376 9 1 0.000055409 -0.000004416 0.000008085 10 1 0.000156480 -0.000006226 -0.000341807 11 1 0.000156435 0.000006052 -0.000341538 12 1 0.000055374 0.000004460 0.000008534 13 1 0.000072774 -0.000136082 0.000186272 14 1 0.000072706 0.000136210 0.000186138 15 16 -0.001902830 -0.000000620 -0.000047994 16 8 -0.004259022 -0.000003941 0.000445743 17 8 0.000302486 0.000002169 -0.003473049 18 1 0.000027509 0.000035016 0.000257809 19 1 0.000027554 -0.000034777 0.000257825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259022 RMS 0.001052142 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 = 0.003526272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05651 # 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 0.687471 -0.713291 -0.442011 2 6 0 0.687435 0.712877 -0.442673 3 6 0 1.839924 1.414380 -0.110927 4 6 0 2.985285 0.697533 0.271298 5 6 0 2.985343 -0.697199 0.271859 6 6 0 1.840020 -1.414442 -0.109731 7 6 0 -0.675702 -1.309215 -0.593510 8 6 0 -0.675757 1.308591 -0.594877 9 1 0 1.847036 2.502412 -0.107797 10 1 0 3.876441 1.241355 0.583102 11 1 0 3.876553 -1.240698 0.584073 12 1 0 1.847199 -2.502471 -0.105685 13 1 0 -0.939557 -1.518511 -1.646049 14 1 0 -0.939554 1.516751 -1.647654 15 16 0 -1.655729 0.000049 0.136203 16 8 0 -1.445556 0.000884 1.566475 17 8 0 -3.007336 -0.000328 -0.367046 18 1 0 -0.779089 -2.284230 -0.085262 19 1 0 -0.779217 2.284139 -0.087669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426168 0.000000 3 C 2.442282 1.389385 0.000000 4 C 2.789118 2.406264 1.404214 0.000000 5 C 2.406259 2.789131 2.432545 1.394732 0.000000 6 C 1.389385 2.442292 2.828822 2.432540 1.404213 7 C 1.495433 2.443307 3.738881 4.263538 3.811388 8 C 2.443310 1.495438 2.563991 3.811415 4.263576 9 H 3.434681 2.158530 1.088061 2.167237 3.417220 10 H 3.878276 3.391351 2.158475 1.089552 2.156135 11 H 3.391349 3.878290 3.417648 2.156136 1.089552 12 H 2.158530 3.434688 3.916861 3.417218 2.167238 13 H 2.178373 3.012359 4.322494 4.898107 4.444970 14 H 3.012287 2.178368 3.177658 4.444981 4.898053 15 S 2.516699 2.516672 3.779021 4.695077 4.695115 16 O 3.015603 3.015503 3.950446 4.668528 4.668642 17 O 3.763713 3.763737 5.055979 6.066795 6.066797 18 H 2.178513 3.355754 4.532064 4.815449 4.100872 19 H 3.355788 2.178522 2.759877 4.100933 4.815552 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.738905 2.617806 0.000000 9 H 3.916861 4.596589 2.833186 0.000000 10 H 3.417644 5.349003 4.702623 2.487186 0.000000 11 H 2.158476 4.702597 5.349048 4.313757 2.482053 12 H 1.088060 2.833172 4.596609 5.004884 4.313755 13 H 3.177601 1.105107 3.027715 5.128269 5.981623 14 H 4.322399 3.027692 1.105106 3.332833 5.314690 15 S 3.779091 1.790840 1.790839 4.311696 5.687308 16 O 3.950673 2.640941 2.640857 4.461164 5.552427 17 O 5.055965 2.683466 2.683549 5.467710 7.059104 18 H 2.759866 1.104382 3.630254 5.459760 5.877960 19 H 4.532151 3.630260 1.104381 2.635384 4.817933 11 12 13 14 15 11 H 0.000000 12 H 2.487190 0.000000 13 H 5.314653 3.332703 0.000000 14 H 5.981556 5.128139 3.035262 0.000000 15 S 5.687370 4.311801 2.448540 2.448558 0.000000 16 O 5.552610 4.461518 3.589555 3.589500 1.445631 17 O 7.059112 5.467682 2.866433 2.866567 1.442255 18 H 4.817880 2.635419 1.745890 4.112697 2.456721 19 H 5.878086 5.459856 4.112712 1.745894 2.456717 16 17 18 19 16 O 0.000000 17 O 2.485490 0.000000 18 H 2.897267 3.203232 0.000000 19 H 2.897145 3.203335 4.568370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378103 0.7358834 0.6586967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3179676595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.890926244212E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000219169 0.000000053 0.001581981 2 6 0.000219358 0.000001091 0.001581210 3 6 0.000682879 -0.000050225 -0.000030920 4 6 0.001377895 0.000008651 -0.002125910 5 6 0.001377449 -0.000009521 -0.002124314 6 6 0.000682462 0.000050549 -0.000028180 7 6 0.000276590 -0.000221148 0.001906656 8 6 0.000276815 0.000222634 0.001906707 9 1 0.000055202 -0.000004308 0.000003332 10 1 0.000147426 -0.000005885 -0.000327626 11 1 0.000147380 0.000005697 -0.000327364 12 1 0.000055159 0.000004343 0.000003755 13 1 0.000068458 -0.000127417 0.000181094 14 1 0.000068394 0.000127574 0.000180993 15 16 -0.001816253 -0.000000524 0.000033148 16 8 -0.004254508 -0.000003448 0.000458023 17 8 0.000359982 0.000001656 -0.003368226 18 1 0.000028047 0.000034560 0.000247796 19 1 0.000028094 -0.000034333 0.000247847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254508 RMS 0.001025741 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 = 0.003481330 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30079 # 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 0.688497 -0.713232 -0.434215 2 6 0 0.688461 0.712824 -0.434881 3 6 0 1.843292 1.414243 -0.111177 4 6 0 2.992145 0.697512 0.260739 5 6 0 2.992201 -0.697183 0.261307 6 6 0 1.843386 -1.414304 -0.109967 7 6 0 -0.674263 -1.310264 -0.583965 8 6 0 -0.674317 1.309647 -0.585332 9 1 0 1.850312 2.502287 -0.107727 10 1 0 3.886156 1.241397 0.564128 11 1 0 3.886263 -1.240750 0.565115 12 1 0 1.850473 -2.502344 -0.105590 13 1 0 -0.935672 -1.526138 -1.635905 14 1 0 -0.935674 1.524387 -1.637516 15 16 0 -1.659052 0.000048 0.136302 16 8 0 -1.461632 0.000872 1.568342 17 8 0 -3.006003 -0.000323 -0.379706 18 1 0 -0.777383 -2.282637 -0.070319 19 1 0 -0.777509 2.282559 -0.072723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426056 0.000000 3 C 2.442142 1.389391 0.000000 4 C 2.789257 2.406466 1.404239 0.000000 5 C 2.406463 2.789268 2.432458 1.394695 0.000000 6 C 1.389391 2.442150 2.828547 2.432455 1.404238 7 C 1.495321 2.443794 3.739592 4.264650 3.812258 8 C 2.443796 1.495325 2.564005 3.812281 4.264683 9 H 3.434526 2.158496 1.088072 2.167201 3.417119 10 H 3.878439 3.391557 2.158519 1.089547 2.156142 11 H 3.391555 3.878451 3.417614 2.156143 1.089546 12 H 2.158495 3.434531 3.916597 3.417117 2.167202 13 H 2.177797 3.015497 4.323573 4.895879 4.440132 14 H 3.015427 2.177792 3.172459 4.440141 4.895825 15 S 2.518976 2.518951 3.785183 4.704846 4.704882 16 O 3.023778 3.023686 3.967483 4.693747 4.693852 17 O 3.763049 3.763069 5.058534 6.072472 6.072475 18 H 2.178131 3.354756 4.531725 4.816661 4.102853 19 H 3.354789 2.178140 2.761168 4.102909 4.816757 6 7 8 9 10 6 C 0.000000 7 C 2.563992 0.000000 8 C 3.739613 2.619911 0.000000 9 H 3.916597 4.597371 2.832710 0.000000 10 H 3.417611 5.350375 4.703598 2.487145 0.000000 11 H 2.158519 4.703575 5.350416 4.313715 2.482147 12 H 1.088071 2.832700 4.597389 5.004631 4.313714 13 H 3.172406 1.105222 3.035406 5.130813 5.979082 14 H 4.323481 3.035383 1.105220 3.325396 5.308235 15 S 3.785249 1.790394 1.790393 4.316988 5.698536 16 O 3.967692 2.640351 2.640278 4.476076 5.580877 17 O 5.058524 2.682289 2.682361 5.469993 7.066438 18 H 2.761160 1.104525 3.630477 5.459091 5.879620 19 H 4.531807 3.630483 1.104524 2.637223 4.820723 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 5.308201 3.325273 0.000000 14 H 5.979017 5.130689 3.050526 0.000000 15 S 5.698595 4.317087 2.448110 2.448125 0.000000 16 O 5.581046 4.476402 3.588258 3.588210 1.445585 17 O 7.066447 5.469972 2.862240 2.862358 1.442408 18 H 4.820674 2.637260 1.745968 4.120023 2.455745 19 H 5.879737 5.459181 4.120040 1.745972 2.455742 16 17 18 19 16 O 0.000000 17 O 2.485955 0.000000 18 H 2.892718 3.204906 0.000000 19 H 2.892614 3.204992 4.565196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420270 0.7337905 0.6565678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2067612596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.896125202726E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000227844 0.000001576 0.001508647 2 6 0.000228032 -0.000000405 0.001507960 3 6 0.000668169 -0.000049335 -0.000057779 4 6 0.001309809 0.000009192 -0.002053869 5 6 0.001309362 -0.000010174 -0.002052332 6 6 0.000667729 0.000049594 -0.000055196 7 6 0.000276279 -0.000202857 0.001860882 8 6 0.000276476 0.000204437 0.001861072 9 1 0.000054444 -0.000004207 -0.000000583 10 1 0.000138785 -0.000005600 -0.000314605 11 1 0.000138737 0.000005402 -0.000314350 12 1 0.000054394 0.000004235 -0.000000186 13 1 0.000064533 -0.000121416 0.000177364 14 1 0.000064474 0.000121597 0.000177286 15 16 -0.001732719 -0.000000446 0.000091474 16 8 -0.004217422 -0.000003023 0.000454082 17 8 0.000413999 0.000001212 -0.003270427 18 1 0.000028514 0.000034537 0.000240240 19 1 0.000028562 -0.000034318 0.000240319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217422 RMS 0.000999240 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 = 0.003477085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54508 # 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 0.689585 -0.713166 -0.426559 2 6 0 0.689550 0.712765 -0.427228 3 6 0 1.846674 1.414104 -0.111557 4 6 0 2.998849 0.697496 0.250243 5 6 0 2.998903 -0.697172 0.250819 6 6 0 1.846765 -1.414164 -0.110334 7 6 0 -0.672791 -1.311264 -0.574374 8 6 0 -0.672844 1.310656 -0.575739 9 1 0 1.853625 2.502159 -0.107873 10 1 0 3.895581 1.241439 0.545366 11 1 0 3.895684 -1.240803 0.546368 12 1 0 1.853782 -2.502214 -0.105712 13 1 0 -0.931903 -1.533667 -1.625650 14 1 0 -0.931908 1.531927 -1.627265 15 16 0 -1.662307 0.000047 0.136497 16 8 0 -1.477972 0.000861 1.570232 17 8 0 -3.004432 -0.000319 -0.392355 18 1 0 -0.775605 -2.280979 -0.055373 19 1 0 -0.775728 2.280916 -0.057772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425931 0.000000 3 C 2.442000 1.389410 0.000000 4 C 2.789396 2.406670 1.404256 0.000000 5 C 2.406667 2.789404 2.432372 1.394667 0.000000 6 C 1.389410 2.442006 2.828269 2.432369 1.404255 7 C 1.495205 2.444242 3.740259 4.265683 3.813055 8 C 2.444243 1.495209 2.564009 3.813075 4.265712 9 H 3.434365 2.158469 1.088083 2.167162 3.417021 10 H 3.878599 3.391765 2.158560 1.089542 2.156154 11 H 3.391763 3.878609 3.417578 2.156155 1.089541 12 H 2.158469 3.434370 3.916329 3.417020 2.167163 13 H 2.177215 3.018573 4.324618 4.893656 4.435324 14 H 3.018506 2.177210 3.167297 4.435331 4.893604 15 S 2.521329 2.521306 3.791311 4.714419 4.714452 16 O 3.032378 3.032294 3.984840 4.719068 4.719165 17 O 3.762324 3.762341 5.060896 6.077767 6.077771 18 H 2.177751 3.353723 4.531352 4.817802 4.104767 19 H 3.353755 2.177759 2.762471 4.104817 4.817891 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.740278 2.621920 0.000000 9 H 3.916329 4.598108 2.832248 0.000000 10 H 3.417575 5.351648 4.704485 2.487110 0.000000 11 H 2.158560 4.704465 5.351684 4.313675 2.482242 12 H 1.088082 2.832239 4.598124 5.004373 4.313674 13 H 3.167248 1.105343 3.042959 5.133294 5.976548 14 H 4.324530 3.042936 1.105342 3.317996 5.301826 15 S 3.791372 1.789977 1.789975 4.322274 5.709496 16 O 3.985032 2.639948 2.639884 4.491332 5.609319 17 O 5.060889 2.681092 2.681154 5.472115 7.073292 18 H 2.762465 1.104663 3.630590 5.458389 5.881182 19 H 4.531429 3.630596 1.104662 2.639120 4.823424 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 5.301795 3.317881 0.000000 14 H 5.976484 5.133175 3.065595 0.000000 15 S 5.709550 4.322367 2.447638 2.447651 0.000000 16 O 5.609475 4.491633 3.587009 3.586968 1.445537 17 O 7.073302 5.472100 2.857892 2.857995 1.442561 18 H 4.823381 2.639158 1.746045 4.127170 2.454819 19 H 5.881290 5.458475 4.127187 1.746048 2.454816 16 17 18 19 16 O 0.000000 17 O 2.486328 0.000000 18 H 2.888375 3.206655 0.000000 19 H 2.888285 3.206727 4.561896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460392 0.7317136 0.6544788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0954651808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901180800206E-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=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000232139 0.000002657 0.001442585 2 6 0.000232318 -0.000001460 0.001441976 3 6 0.000650029 -0.000048447 -0.000079402 4 6 0.001243594 0.000009632 -0.001986059 5 6 0.001243153 -0.000010709 -0.001984589 6 6 0.000649574 0.000048651 -0.000076979 7 6 0.000273770 -0.000190216 0.001820642 8 6 0.000273946 0.000191869 0.001820931 9 1 0.000053282 -0.000004115 -0.000003748 10 1 0.000130551 -0.000005365 -0.000302568 11 1 0.000130503 0.000005158 -0.000302324 12 1 0.000053228 0.000004136 -0.000003376 13 1 0.000060955 -0.000117121 0.000174535 14 1 0.000060899 0.000117320 0.000174474 15 16 -0.001652280 -0.000000379 0.000133234 16 8 -0.004157776 -0.000002656 0.000439052 17 8 0.000464321 0.000000833 -0.003176925 18 1 0.000028873 0.000034801 0.000234222 19 1 0.000028921 -0.000034589 0.000234320 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157776 RMS 0.000972670 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 = 0.003503971 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78937 # 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 0.690720 -0.713095 -0.419021 2 6 0 0.690686 0.712700 -0.419693 3 6 0 1.850052 1.413964 -0.112050 4 6 0 3.005395 0.697482 0.239799 5 6 0 3.005447 -0.697164 0.240383 6 6 0 1.850140 -1.414023 -0.110814 7 6 0 -0.671295 -1.312237 -0.564717 8 6 0 -0.671347 1.311638 -0.566080 9 1 0 1.856953 2.502029 -0.108202 10 1 0 3.904726 1.241481 0.526784 11 1 0 3.904824 -1.240856 0.527802 12 1 0 1.857105 -2.502083 -0.106019 13 1 0 -0.928242 -1.541176 -1.615253 14 1 0 -0.928250 1.539449 -1.616872 15 16 0 -1.665495 0.000047 0.136767 16 8 0 -1.494507 0.000851 1.572108 17 8 0 -3.002625 -0.000317 -0.404998 18 1 0 -0.773760 -2.279252 -0.040349 19 1 0 -0.773880 2.279203 -0.042742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425795 0.000000 3 C 2.441857 1.389441 0.000000 4 C 2.789533 2.406874 1.404266 0.000000 5 C 2.406871 2.789540 2.432285 1.394647 0.000000 6 C 1.389441 2.441862 2.827988 2.432283 1.404265 7 C 1.495086 2.444666 3.740891 4.266646 3.813781 8 C 2.444667 1.495089 2.563995 3.813799 4.266671 9 H 3.434200 2.158449 1.088093 2.167121 3.416927 10 H 3.878756 3.391973 2.158598 1.089537 2.156171 11 H 3.391972 3.878765 3.417539 2.156171 1.089537 12 H 2.158449 3.434204 3.916058 3.416926 2.167121 13 H 2.176632 3.021630 4.325666 4.891453 4.430536 14 H 3.021567 2.176627 3.162151 4.430542 4.891402 15 S 2.523731 2.523709 3.797386 4.723795 4.723826 16 O 3.041304 3.041228 4.002418 4.744413 4.744502 17 O 3.761522 3.761536 5.063051 6.082680 6.082684 18 H 2.177370 3.352653 4.530935 4.818863 4.106606 19 H 3.352683 2.177378 2.763776 4.106651 4.818945 6 7 8 9 10 6 C 0.000000 7 C 2.563985 0.000000 8 C 3.740908 2.623875 0.000000 9 H 3.916059 4.598811 2.831781 0.000000 10 H 3.417537 5.352832 4.705287 2.487080 0.000000 11 H 2.158598 4.705269 5.352864 4.313637 2.482337 12 H 1.088093 2.831774 4.598825 5.004112 4.313637 13 H 3.162105 1.105469 3.050460 5.135759 5.974034 14 H 4.325582 3.050437 1.105468 3.310589 5.295442 15 S 3.797443 1.789581 1.789579 4.327535 5.720195 16 O 4.002594 2.639678 2.639621 4.506841 5.637693 17 O 5.063046 2.679878 2.679930 5.474058 7.079674 18 H 2.763772 1.104798 3.630616 5.457646 5.882638 19 H 4.531007 3.630622 1.104798 2.641063 4.826031 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 5.295414 3.310482 0.000000 14 H 5.973971 5.135647 3.080626 0.000000 15 S 5.720245 4.327621 2.447138 2.447149 0.000000 16 O 5.637836 4.507116 3.585774 3.585739 1.445490 17 O 7.079683 5.474048 2.853425 2.853515 1.442715 18 H 4.825993 2.641101 1.746123 4.134219 2.453928 19 H 5.882738 5.457727 4.134237 1.746125 2.453926 16 17 18 19 16 O 0.000000 17 O 2.486638 0.000000 18 H 2.884158 3.208482 0.000000 19 H 2.884082 3.208542 4.558455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498700 0.7296620 0.6524315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9847548169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.906096109196E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-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= 41 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 0.000233379 0.000003380 0.001382282 2 6 0.000233552 -0.000002166 0.001381737 3 6 0.000629592 -0.000047565 -0.000096612 4 6 0.001179605 0.000009979 -0.001921804 5 6 0.001179176 -0.000011132 -0.001920403 6 6 0.000629133 0.000047722 -0.000094352 7 6 0.000269745 -0.000181184 0.001783609 8 6 0.000269896 0.000182890 0.001783966 9 1 0.000051836 -0.000004028 -0.000006270 10 1 0.000122713 -0.000005170 -0.000291365 11 1 0.000122667 0.000004957 -0.000291132 12 1 0.000051778 0.000004044 -0.000005922 13 1 0.000057681 -0.000113886 0.000172242 14 1 0.000057629 0.000114098 0.000172194 15 16 -0.001574918 -0.000000321 0.000162930 16 8 -0.004082616 -0.000002338 0.000416552 17 8 0.000510883 0.000000513 -0.003086007 18 1 0.000029112 0.000035252 0.000229121 19 1 0.000029158 -0.000035045 0.000229234 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082616 RMS 0.000946110 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 = 0.003553616 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03365 # 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 0.691889 -0.713020 -0.411584 2 6 0 0.691855 0.712631 -0.412259 3 6 0 1.853413 1.413823 -0.112640 4 6 0 3.011783 0.697472 0.229400 5 6 0 3.011832 -0.697161 0.229991 6 6 0 1.853498 -1.413881 -0.111392 7 6 0 -0.669781 -1.313195 -0.554981 8 6 0 -0.669833 1.312605 -0.556342 9 1 0 1.860277 2.501898 -0.108688 10 1 0 3.913600 1.241521 0.508357 11 1 0 3.913694 -1.240910 0.509389 12 1 0 1.860425 -2.501951 -0.106483 13 1 0 -0.924680 -1.548717 -1.604696 14 1 0 -0.924692 1.547004 -1.606318 15 16 0 -1.668616 0.000046 0.137095 16 8 0 -1.511186 0.000842 1.573940 17 8 0 -3.000586 -0.000315 -0.417638 18 1 0 -0.771852 -2.277451 -0.025201 19 1 0 -0.771969 2.277415 -0.027586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425650 0.000000 3 C 2.441714 1.389481 0.000000 4 C 2.789670 2.407077 1.404269 0.000000 5 C 2.407075 2.789676 2.432198 1.394633 0.000000 6 C 1.389481 2.441718 2.827705 2.432196 1.404268 7 C 1.494964 2.445075 3.741497 4.267546 3.814440 8 C 2.445076 1.494966 2.563959 3.814455 4.267568 9 H 3.434031 2.158435 1.088104 2.167076 3.416835 10 H 3.878910 3.392182 2.158633 1.089532 2.156191 11 H 3.392181 3.878917 3.417497 2.156192 1.089532 12 H 2.158435 3.434034 3.915786 3.416834 2.167077 13 H 2.176052 3.024697 4.326740 4.889276 4.425761 14 H 3.024637 2.176047 3.157004 4.425765 4.889226 15 S 2.526161 2.526141 3.803396 4.732975 4.733003 16 O 3.050482 3.050413 4.020148 4.769730 4.769811 17 O 3.760632 3.760644 5.064989 6.087211 6.087215 18 H 2.176987 3.351543 4.530470 4.819842 4.108370 19 H 3.351572 2.176995 2.765078 4.108411 4.819917 6 7 8 9 10 6 C 0.000000 7 C 2.563951 0.000000 8 C 3.741511 2.625800 0.000000 9 H 3.915786 4.599489 2.831301 0.000000 10 H 3.417495 5.353937 4.706006 2.487052 0.000000 11 H 2.158633 4.705991 5.353965 4.313601 2.482431 12 H 1.088103 2.831296 4.599502 5.003850 4.313600 13 H 3.156962 1.105598 3.057967 5.138240 5.971548 14 H 4.326660 3.057945 1.105598 3.303146 5.289068 15 S 3.803449 1.789201 1.789199 4.332754 5.730640 16 O 4.020309 2.639500 2.639450 4.522530 5.665955 17 O 5.064986 2.678650 2.678695 5.475811 7.085590 18 H 2.765076 1.104932 3.630567 5.456853 5.883987 19 H 4.530537 3.630574 1.104931 2.643046 4.828547 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 5.289042 3.303046 0.000000 14 H 5.971487 5.138134 3.095722 0.000000 15 S 5.730686 4.332834 2.446619 2.446628 0.000000 16 O 5.666087 4.522782 3.584530 3.584499 1.445445 17 O 7.085600 5.475804 2.848867 2.848946 1.442869 18 H 4.828514 2.643084 1.746200 4.141225 2.453062 19 H 5.884079 5.456929 4.141242 1.746202 2.453060 16 17 18 19 16 O 0.000000 17 O 2.486905 0.000000 18 H 2.880015 3.210390 0.000000 19 H 2.879950 3.210440 4.554866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535377 0.7276414 0.6504270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8750969464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.910873666861E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000232485 0.000003829 0.001326607 2 6 0.000232648 -0.000002608 0.001326120 3 6 0.000607703 -0.000046686 -0.000110158 4 6 0.001117998 0.000010256 -0.001860530 5 6 0.001117586 -0.000011469 -0.001859209 6 6 0.000607247 0.000046804 -0.000108054 7 6 0.000264665 -0.000174399 0.001748289 8 6 0.000264797 0.000176144 0.001748689 9 1 0.000050193 -0.000003946 -0.000008252 10 1 0.000115252 -0.000005009 -0.000280863 11 1 0.000115207 0.000004790 -0.000280642 12 1 0.000050135 0.000003957 -0.000007930 13 1 0.000054678 -0.000111282 0.000170249 14 1 0.000054628 0.000111503 0.000170210 15 16 -0.001500568 -0.000000270 0.000183804 16 8 -0.003996878 -0.000002063 0.000389125 17 8 0.000553722 0.000000246 -0.002996647 18 1 0.000029229 0.000035818 0.000224535 19 1 0.000029273 -0.000035616 0.000224657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996878 RMS 0.000919650 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 = 0.003625442 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27794 # 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 0.693083 -0.712940 -0.404233 2 6 0 0.693051 0.712558 -0.404910 3 6 0 1.856748 1.413681 -0.113314 4 6 0 3.018015 0.697465 0.219036 5 6 0 3.018062 -0.697160 0.219635 6 6 0 1.856830 -1.413739 -0.112055 7 6 0 -0.668253 -1.314146 -0.545159 8 6 0 -0.668304 1.313567 -0.546517 9 1 0 1.863585 2.501766 -0.109305 10 1 0 3.922213 1.241562 0.490062 11 1 0 3.922303 -1.240963 0.491108 12 1 0 1.863729 -2.501819 -0.107079 13 1 0 -0.921210 -1.556323 -1.593968 14 1 0 -0.921225 1.554624 -1.595593 15 16 0 -1.671671 0.000045 0.137468 16 8 0 -1.527971 0.000834 1.575709 17 8 0 -2.998316 -0.000314 -0.430272 18 1 0 -0.769887 -2.275570 -0.009899 19 1 0 -0.770002 2.275549 -0.012276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425499 0.000000 3 C 2.441571 1.389530 0.000000 4 C 2.789805 2.407279 1.404266 0.000000 5 C 2.407278 2.789810 2.432110 1.394625 0.000000 6 C 1.389530 2.441574 2.827420 2.432108 1.404265 7 C 1.494840 2.445476 3.742080 4.268389 3.815036 8 C 2.445476 1.494842 2.563899 3.815049 4.268408 9 H 3.433860 2.158425 1.088114 2.167030 3.416745 10 H 3.879062 3.392390 2.158665 1.089528 2.156215 11 H 3.392389 3.879068 3.417452 2.156215 1.089528 12 H 2.158425 3.433863 3.915511 3.416745 2.167030 13 H 2.175478 3.027791 4.327853 4.887129 4.420993 14 H 3.027735 2.175474 3.151849 4.420996 4.887082 15 S 2.528607 2.528588 3.809331 4.741962 4.741987 16 O 3.059857 3.059794 4.037977 4.794981 4.795055 17 O 3.759646 3.759657 5.066704 6.091365 6.091369 18 H 2.176601 3.350393 4.529954 4.820742 4.110064 19 H 3.350420 2.176608 2.766376 4.110100 4.820810 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742093 2.627714 0.000000 9 H 3.915512 4.600148 2.830802 0.000000 10 H 3.417451 5.354971 4.706648 2.487027 0.000000 11 H 2.158665 4.706635 5.354995 4.313564 2.482525 12 H 1.088114 2.830798 4.600160 5.003586 4.313564 13 H 3.151810 1.105730 3.065515 5.140758 5.969094 14 H 4.327777 3.065494 1.105729 3.295648 5.282694 15 S 3.809379 1.788834 1.788832 4.337919 5.740839 16 O 4.038123 2.639387 2.639344 4.538346 5.694080 17 O 5.066703 2.677414 2.677452 5.477364 7.091050 18 H 2.766376 1.105064 3.630452 5.456006 5.885235 19 H 4.530016 3.630459 1.105064 2.645065 4.830979 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 5.282671 3.295556 0.000000 14 H 5.969036 5.140659 3.110948 0.000000 15 S 5.740881 4.337993 2.446088 2.446096 0.000000 16 O 5.694199 4.538577 3.583259 3.583233 1.445402 17 O 7.091059 5.477359 2.844244 2.844313 1.443023 18 H 4.830949 2.645103 1.746278 4.148218 2.452215 19 H 5.885319 5.456077 4.148235 1.746280 2.452213 16 17 18 19 16 O 0.000000 17 O 2.487141 0.000000 18 H 2.875910 3.212382 0.000000 19 H 2.875855 3.212423 4.551120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570564 0.7256558 0.6484657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7668133617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000375 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) = -0.915515728579E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230090 0.000004072 0.001274700 2 6 0.000230244 -0.000002850 0.001274266 3 6 0.000584969 -0.000045812 -0.000120680 4 6 0.001058811 0.000010481 -0.001801781 5 6 0.001058419 -0.000011738 -0.001800536 6 6 0.000584527 0.000045894 -0.000118733 7 6 0.000258863 -0.000168975 0.001713757 8 6 0.000258976 0.000170740 0.001714181 9 1 0.000048422 -0.000003868 -0.000009791 10 1 0.000108147 -0.000004873 -0.000270949 11 1 0.000108105 0.000004652 -0.000270742 12 1 0.000048363 0.000003876 -0.000009493 13 1 0.000051910 -0.000109029 0.000168401 14 1 0.000051864 0.000109257 0.000168369 15 16 -0.001429134 -0.000000225 0.000198194 16 8 -0.003904011 -0.000001823 0.000358561 17 8 0.000592931 0.000000025 -0.002908266 18 1 0.000029231 0.000036452 0.000220206 19 1 0.000029274 -0.000036255 0.000220335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904011 RMS 0.000893367 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 = 0.003714571 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52223 # 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 0.694297 -0.712858 -0.396957 2 6 0 0.694265 0.712483 -0.397637 3 6 0 1.860050 1.413539 -0.114061 4 6 0 3.024092 0.697460 0.208701 5 6 0 3.024137 -0.697163 0.209307 6 6 0 1.860129 -1.413596 -0.112790 7 6 0 -0.666716 -1.315097 -0.535247 8 6 0 -0.666766 1.314528 -0.536603 9 1 0 1.866868 2.501634 -0.110034 10 1 0 3.930575 1.241601 0.471878 11 1 0 3.930661 -1.241016 0.472939 12 1 0 1.867007 -2.501686 -0.107788 13 1 0 -0.917824 -1.564013 -1.583062 14 1 0 -0.917843 1.562329 -1.584690 15 16 0 -1.674662 0.000045 0.137878 16 8 0 -1.544836 0.000827 1.577397 17 8 0 -2.995818 -0.000315 -0.442897 18 1 0 -0.767871 -2.273607 0.005571 19 1 0 -0.767982 2.273601 0.003203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425342 0.000000 3 C 2.441429 1.389586 0.000000 4 C 2.789940 2.407481 1.404257 0.000000 5 C 2.407479 2.789944 2.432021 1.394622 0.000000 6 C 1.389586 2.441432 2.827135 2.432020 1.404257 7 C 1.494715 2.445871 3.742645 4.269181 3.815573 8 C 2.445872 1.494716 2.563814 3.815585 4.269197 9 H 3.433687 2.158419 1.088124 2.166981 3.416658 10 H 3.879211 3.392598 2.158694 1.089524 2.156241 11 H 3.392598 3.879216 3.417405 2.156241 1.089524 12 H 2.158419 3.433689 3.915236 3.416657 2.166981 13 H 2.174912 3.030924 4.329014 4.885015 4.416229 14 H 3.030871 2.174908 3.146677 4.416231 4.884970 15 S 2.531057 2.531040 3.815184 4.750757 4.750781 16 O 3.069387 3.069330 4.055864 4.820138 4.820205 17 O 3.758561 3.758570 5.068192 6.095145 6.095148 18 H 2.176212 3.349202 4.529385 4.821564 4.111692 19 H 3.349228 2.176219 2.767673 4.111724 4.821627 6 7 8 9 10 6 C 0.000000 7 C 2.563809 0.000000 8 C 3.742656 2.629625 0.000000 9 H 3.915236 4.600792 2.830280 0.000000 10 H 3.417404 5.355939 4.707218 2.487005 0.000000 11 H 2.158694 4.707207 5.355960 4.313528 2.482617 12 H 1.088124 2.830277 4.600802 5.003321 4.313528 13 H 3.146641 1.105862 3.073125 5.143326 5.966676 14 H 4.328943 3.073105 1.105862 3.288087 5.276314 15 S 3.815228 1.788477 1.788475 4.343022 5.750800 16 O 4.055997 2.639321 2.639283 4.554249 5.722047 17 O 5.068191 2.676172 2.676205 5.478710 7.096062 18 H 2.767673 1.105196 3.630274 5.455102 5.886384 19 H 4.529442 3.630280 1.105196 2.647122 4.833334 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276293 3.288001 0.000000 14 H 5.966621 5.143233 3.126342 0.000000 15 S 5.750838 4.343090 2.445550 2.445557 0.000000 16 O 5.722156 4.554459 3.581950 3.581927 1.445362 17 O 7.096070 5.478707 2.839575 2.839635 1.443175 18 H 4.833309 2.647159 1.746358 4.155217 2.451381 19 H 5.886462 5.455168 4.155234 1.746359 2.451380 16 17 18 19 16 O 0.000000 17 O 2.487356 0.000000 18 H 2.871822 3.214457 0.000000 19 H 2.871775 3.214491 4.547209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604379 0.7237076 0.6465477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6601251836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.920024398409E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=6.98D-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= 41 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-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 0.000226633 0.000004166 0.001225901 2 6 0.000226776 -0.000002952 0.001225515 3 6 0.000561838 -0.000044942 -0.000128728 4 6 0.001002005 0.000010677 -0.001745169 5 6 0.001001636 -0.000011966 -0.001744005 6 6 0.000561413 0.000044996 -0.000126929 7 6 0.000252567 -0.000164336 0.001679460 8 6 0.000252665 0.000166108 0.001679893 9 1 0.000046573 -0.000003792 -0.000010969 10 1 0.000101378 -0.000004759 -0.000261535 11 1 0.000101339 0.000004537 -0.000261338 12 1 0.000046516 0.000003797 -0.000010693 13 1 0.000049348 -0.000106952 0.000166603 14 1 0.000049306 0.000107183 0.000166576 15 16 -0.001360512 -0.000000187 0.000207774 16 8 -0.003806429 -0.000001614 0.000326135 17 8 0.000628649 -0.000000155 -0.002820571 18 1 0.000029129 0.000037120 0.000215974 19 1 0.000029169 -0.000036927 0.000216106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806429 RMS 0.000867320 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 = 0.003819121 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.76652 # 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 0.695525 -0.712774 -0.389747 2 6 0 0.695494 0.712406 -0.390429 3 6 0 1.863313 1.413396 -0.114871 4 6 0 3.030017 0.697456 0.198391 5 6 0 3.030060 -0.697167 0.199003 6 6 0 1.863390 -1.413453 -0.113590 7 6 0 -0.665171 -1.316049 -0.525245 8 6 0 -0.665221 1.315490 -0.526599 9 1 0 1.870116 2.501501 -0.110858 10 1 0 3.938692 1.241639 0.453791 11 1 0 3.938774 -1.241069 0.454865 12 1 0 1.870251 -2.501554 -0.108593 13 1 0 -0.914517 -1.571797 -1.571975 14 1 0 -0.914538 1.570130 -1.573606 15 16 0 -1.677590 0.000044 0.138316 16 8 0 -1.561762 0.000820 1.578992 17 8 0 -2.993095 -0.000316 -0.455512 18 1 0 -0.765807 -2.271559 0.021219 19 1 0 -0.765916 2.271568 0.018861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425180 0.000000 3 C 2.441287 1.389648 0.000000 4 C 2.790073 2.407681 1.404244 0.000000 5 C 2.407680 2.790076 2.431932 1.394623 0.000000 6 C 1.389648 2.441290 2.826849 2.431931 1.404244 7 C 1.494588 2.446265 3.743195 4.269926 3.816056 8 C 2.446265 1.494589 2.563706 3.816065 4.269940 9 H 3.433512 2.158416 1.088134 2.166930 3.416572 10 H 3.879358 3.392806 2.158721 1.089521 2.156269 11 H 3.392805 3.879362 3.417356 2.156269 1.089521 12 H 2.158416 3.433514 3.914961 3.416572 2.166930 13 H 2.174355 3.034101 4.330228 4.882935 4.411466 14 H 3.034053 2.174351 3.141485 4.411468 4.882892 15 S 2.533503 2.533487 3.820950 4.759365 4.759386 16 O 3.079041 3.078990 4.073780 4.845183 4.845244 17 O 3.757372 3.757380 5.069450 6.098554 6.098557 18 H 2.175821 3.347970 4.528762 4.822315 4.113262 19 H 3.347994 2.175827 2.768969 4.113291 4.822372 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743204 2.631539 0.000000 9 H 3.914961 4.601422 2.829734 0.000000 10 H 3.417355 5.356849 4.707721 2.486984 0.000000 11 H 2.158721 4.707711 5.356868 4.313493 2.482708 12 H 1.088134 2.829732 4.601431 5.003055 4.313492 13 H 3.141453 1.105995 3.080810 5.145950 5.964293 14 H 4.330161 3.080791 1.105995 3.280455 5.269923 15 S 3.820990 1.788130 1.788128 4.348056 5.760530 16 O 4.073900 2.639286 2.639253 4.570206 5.749844 17 O 5.069449 2.674930 2.674958 5.479845 7.100631 18 H 2.768970 1.105328 3.630034 5.454140 5.887444 19 H 4.528816 3.630040 1.105328 2.649219 4.835624 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269904 3.280375 0.000000 14 H 5.964241 5.145864 3.141927 0.000000 15 S 5.760565 4.348118 2.445008 2.445014 0.000000 16 O 5.749943 4.570397 3.580593 3.580573 1.445325 17 O 7.100639 5.479843 2.834878 2.834931 1.443325 18 H 4.835602 2.649254 1.746439 4.162230 2.450560 19 H 5.887514 5.454201 4.162246 1.746440 2.450558 16 17 18 19 16 O 0.000000 17 O 2.487554 0.000000 18 H 2.867736 3.216618 0.000000 19 H 2.867695 3.216646 4.543128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636915 0.7217982 0.6446728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5551840111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.924401696536E-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=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.89D-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 0.000222469 0.000004067 0.001179705 2 6 0.000222602 -0.000002868 0.001179359 3 6 0.000538525 -0.000044076 -0.000134776 4 6 0.000947559 0.000010771 -0.001690385 5 6 0.000947215 -0.000012079 -0.001689299 6 6 0.000538124 0.000044105 -0.000133122 7 6 0.000245934 -0.000160122 0.001645085 8 6 0.000246017 0.000161886 0.001645515 9 1 0.000044681 -0.000003719 -0.000011852 10 1 0.000094922 -0.000004662 -0.000252537 11 1 0.000094887 0.000004439 -0.000252355 12 1 0.000044626 0.000003721 -0.000011598 13 1 0.000046967 -0.000104941 0.000164799 14 1 0.000046928 0.000105172 0.000164774 15 16 -0.001294570 -0.000000153 0.000213784 16 8 -0.003705826 -0.000001431 0.000292735 17 8 0.000661032 -0.000000299 -0.002733455 18 1 0.000028936 0.000037799 0.000211745 19 1 0.000028974 -0.000037611 0.000211878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705826 RMS 0.000841557 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 = 0.003937376 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01081 # 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 0.696764 -0.712688 -0.382596 2 6 0 0.696734 0.712327 -0.383280 3 6 0 1.866533 1.413253 -0.115736 4 6 0 3.035792 0.697455 0.188100 5 6 0 3.035834 -0.697173 0.188718 6 6 0 1.866608 -1.413310 -0.114446 7 6 0 -0.663620 -1.317004 -0.515152 8 6 0 -0.663669 1.316456 -0.516503 9 1 0 1.873324 2.501369 -0.111763 10 1 0 3.946573 1.241676 0.435788 11 1 0 3.946650 -1.241121 0.436874 12 1 0 1.873455 -2.501421 -0.109480 13 1 0 -0.911282 -1.579683 -1.560706 14 1 0 -0.911307 1.578031 -1.562339 15 16 0 -1.680454 0.000044 0.138779 16 8 0 -1.578732 0.000814 1.580485 17 8 0 -2.990150 -0.000318 -0.468110 18 1 0 -0.763701 -2.269423 0.037047 19 1 0 -0.763807 2.269446 0.034698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425015 0.000000 3 C 2.441147 1.389715 0.000000 4 C 2.790205 2.407881 1.404226 0.000000 5 C 2.407880 2.790208 2.431842 1.394628 0.000000 6 C 1.389716 2.441149 2.826564 2.431842 1.404226 7 C 1.494461 2.446658 3.743730 4.270627 3.816488 8 C 2.446658 1.494462 2.563574 3.816496 4.270640 9 H 3.433337 2.158416 1.088144 2.166877 3.416488 10 H 3.879503 3.393013 2.158745 1.089517 2.156299 11 H 3.393012 3.879506 3.417304 2.156299 1.089517 12 H 2.158416 3.433338 3.914685 3.416488 2.166877 13 H 2.173807 3.037327 4.331496 4.880888 4.406703 14 H 3.037282 2.173803 3.136273 4.406704 4.880848 15 S 2.535939 2.535925 3.826625 4.767787 4.767806 16 O 3.088795 3.088749 4.091700 4.870101 4.870156 17 O 3.756078 3.756084 5.070475 6.101596 6.101599 18 H 2.175427 3.346696 4.528088 4.823000 4.114782 19 H 3.346719 2.175433 2.770269 4.114808 4.823051 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743738 2.633460 0.000000 9 H 3.914686 4.602041 2.829164 0.000000 10 H 3.417304 5.357705 4.708161 2.486965 0.000000 11 H 2.158745 4.708153 5.357721 4.313457 2.482798 12 H 1.088144 2.829163 4.602048 5.002790 4.313457 13 H 3.136243 1.106128 3.088574 5.148635 5.961946 14 H 4.331435 3.088556 1.106128 3.272750 5.263519 15 S 3.826662 1.787790 1.787788 4.353015 5.770034 16 O 4.091809 2.639274 2.639245 4.586194 5.777462 17 O 5.070475 2.673689 2.673714 5.480766 7.104766 18 H 2.770271 1.105460 3.629732 5.453118 5.888420 19 H 4.528137 3.629738 1.105460 2.651358 4.837857 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 5.263502 3.272677 0.000000 14 H 5.961897 5.148556 3.157714 0.000000 15 S 5.770066 4.353071 2.444465 2.444470 0.000000 16 O 5.777551 4.586366 3.579181 3.579164 1.445291 17 O 7.104772 5.480765 2.830167 2.830214 1.443474 18 H 4.837837 2.651392 1.746521 4.169260 2.449748 19 H 5.888484 5.453175 4.169275 1.746522 2.449747 16 17 18 19 16 O 0.000000 17 O 2.487739 0.000000 18 H 2.863643 3.218866 0.000000 19 H 2.863608 3.218889 4.538870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668247 0.7199286 0.6428405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4520936277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.928649596998E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.42D-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 0.000217743 0.000003926 0.001135698 2 6 0.000217867 -0.000002747 0.001135388 3 6 0.000515378 -0.000043217 -0.000139170 4 6 0.000895312 0.000010890 -0.001637190 5 6 0.000894996 -0.000012207 -0.001636187 6 6 0.000515005 0.000043223 -0.000137655 7 6 0.000239081 -0.000156106 0.001610471 8 6 0.000239152 0.000157854 0.001610891 9 1 0.000042775 -0.000003647 -0.000012500 10 1 0.000088763 -0.000004578 -0.000243899 11 1 0.000088731 0.000004357 -0.000243731 12 1 0.000042723 0.000003647 -0.000012268 13 1 0.000044741 -0.000102931 0.000162954 14 1 0.000044705 0.000103160 0.000162930 15 16 -0.001231192 -0.000000122 0.000217106 16 8 -0.003603392 -0.000001273 0.000259009 17 8 0.000690247 -0.000000414 -0.002646911 18 1 0.000028664 0.000038474 0.000207466 19 1 0.000028699 -0.000038291 0.000207598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603392 RMS 0.000816111 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 = 0.004069060 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25510 # 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 0.698011 -0.712600 -0.375497 2 6 0 0.697982 0.712246 -0.376183 3 6 0 1.869708 1.413111 -0.116652 4 6 0 3.041419 0.697455 0.177825 5 6 0 3.041459 -0.697182 0.178450 6 6 0 1.869779 -1.413168 -0.115351 7 6 0 -0.662065 -1.317962 -0.504969 8 6 0 -0.662114 1.317425 -0.506317 9 1 0 1.876488 2.501236 -0.112738 10 1 0 3.954221 1.241713 0.417857 11 1 0 3.954295 -1.241173 0.418956 12 1 0 1.876614 -2.501288 -0.110438 13 1 0 -0.908116 -1.587670 -1.549253 14 1 0 -0.908143 1.586036 -1.550890 15 16 0 -1.683257 0.000044 0.139261 16 8 0 -1.595736 0.000808 1.581869 17 8 0 -2.986983 -0.000320 -0.480690 18 1 0 -0.761555 -2.267195 0.053056 19 1 0 -0.761659 2.267234 0.050716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424847 0.000000 3 C 2.441008 1.389788 0.000000 4 C 2.790337 2.408079 1.404204 0.000000 5 C 2.408078 2.790339 2.431753 1.394636 0.000000 6 C 1.389788 2.441010 2.826279 2.431752 1.404204 7 C 1.494334 2.447051 3.744252 4.271289 3.816873 8 C 2.447051 1.494335 2.563419 3.816880 4.271300 9 H 3.433161 2.158417 1.088153 2.166822 3.416405 10 H 3.879646 3.393218 2.158767 1.089514 2.156331 11 H 3.393218 3.879648 3.417251 2.156331 1.089514 12 H 2.158418 3.433162 3.914411 3.416405 2.166823 13 H 2.173269 3.040602 4.332821 4.878875 4.401939 14 H 3.040560 2.173265 3.131038 4.401940 4.878837 15 S 2.538361 2.538348 3.832207 4.776027 4.776044 16 O 3.098630 3.098588 4.109607 4.894881 4.894931 17 O 3.754676 3.754682 5.071268 6.104274 6.104277 18 H 2.175031 3.345380 4.527361 4.823622 4.116258 19 H 3.345401 2.175036 2.771576 4.116281 4.823669 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744259 2.635388 0.000000 9 H 3.914411 4.602649 2.828571 0.000000 10 H 3.417250 5.358511 4.708544 2.486947 0.000000 11 H 2.158767 4.708537 5.358525 4.313422 2.482886 12 H 1.088153 2.828570 4.602655 5.002525 4.313421 13 H 3.131011 1.106261 3.096419 5.151384 5.959635 14 H 4.332764 3.096402 1.106261 3.264972 5.257101 15 S 3.832240 1.787457 1.787456 4.357896 5.779318 16 O 4.109705 2.639278 2.639252 4.602192 5.804893 17 O 5.071267 2.672455 2.672475 5.481471 7.108470 18 H 2.771578 1.105592 3.629365 5.452036 5.889318 19 H 4.527406 3.629371 1.105592 2.653544 4.840043 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 5.257086 3.264906 0.000000 14 H 5.959590 5.151310 3.173706 0.000000 15 S 5.779347 4.357947 2.443923 2.443927 0.000000 16 O 5.804974 4.602348 3.577710 3.577695 1.445261 17 O 7.108476 5.481470 2.825455 2.825496 1.443620 18 H 4.840026 2.653576 1.746605 4.176304 2.448947 19 H 5.889376 5.452088 4.176319 1.746606 2.448946 16 17 18 19 16 O 0.000000 17 O 2.487914 0.000000 18 H 2.859540 3.221201 0.000000 19 H 2.859510 3.221220 4.534430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698439 0.7180991 0.6410505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3509255970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.932770048955E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-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 0.000212632 0.000003723 0.001093567 2 6 0.000212744 -0.000002571 0.001093291 3 6 0.000492510 -0.000042363 -0.000142232 4 6 0.000845195 0.000011013 -0.001585387 5 6 0.000844906 -0.000012330 -0.001584462 6 6 0.000492164 0.000042350 -0.000140850 7 6 0.000232088 -0.000152160 0.001575559 8 6 0.000232150 0.000153885 0.001575958 9 1 0.000040873 -0.000003577 -0.000012959 10 1 0.000082883 -0.000004504 -0.000235570 11 1 0.000082855 0.000004286 -0.000235416 12 1 0.000040825 0.000003575 -0.000012748 13 1 0.000042653 -0.000100883 0.000161051 14 1 0.000042620 0.000101110 0.000161028 15 16 -0.001170260 -0.000000096 0.000218395 16 8 -0.003499973 -0.000001134 0.000225426 17 8 0.000716452 -0.000000503 -0.002560999 18 1 0.000028325 0.000039134 0.000203109 19 1 0.000028358 -0.000038955 0.000203238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499973 RMS 0.000791008 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 = 0.004213241 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.49939 # 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 0.699264 -0.712512 -0.368446 2 6 0 0.699235 0.712165 -0.369134 3 6 0 1.872834 1.412969 -0.117611 4 6 0 3.046900 0.697456 0.167564 5 6 0 3.046938 -0.697192 0.168195 6 6 0 1.872903 -1.413026 -0.116302 7 6 0 -0.660507 -1.318924 -0.494697 8 6 0 -0.660556 1.318398 -0.496043 9 1 0 1.879604 2.501104 -0.113773 10 1 0 3.961644 1.241748 0.399992 11 1 0 3.961714 -1.241224 0.401102 12 1 0 1.879726 -2.501157 -0.111457 13 1 0 -0.905014 -1.595760 -1.537619 14 1 0 -0.905044 1.594142 -1.539258 15 16 0 -1.685999 0.000044 0.139758 16 8 0 -1.612763 0.000803 1.583136 17 8 0 -2.983598 -0.000323 -0.493245 18 1 0 -0.759374 -2.264874 0.069242 19 1 0 -0.759476 2.264928 0.066913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424677 0.000000 3 C 2.440871 1.389865 0.000000 4 C 2.790467 2.408276 1.404178 0.000000 5 C 2.408275 2.790469 2.431663 1.394648 0.000000 6 C 1.389865 2.440872 2.825995 2.431662 1.404178 7 C 1.494207 2.447445 3.744763 4.271914 3.817215 8 C 2.447445 1.494208 2.563244 3.817221 4.271923 9 H 3.432985 2.158421 1.088163 2.166767 3.416324 10 H 3.879787 3.393423 2.158786 1.089510 2.156364 11 H 3.393423 3.879789 3.417195 2.156364 1.089510 12 H 2.158422 3.432986 3.914136 3.416324 2.166767 13 H 2.172740 3.043926 4.334202 4.876895 4.397175 14 H 3.043888 2.172737 3.125781 4.397175 4.876860 15 S 2.540765 2.540754 3.837693 4.784087 4.784102 16 O 3.108530 3.108493 4.127486 4.919515 4.919560 17 O 3.753167 3.753172 5.071826 6.106592 6.106594 18 H 2.174633 3.344021 4.526584 4.824188 4.117697 19 H 3.344041 2.174638 2.772893 4.117718 4.824231 6 7 8 9 10 6 C 0.000000 7 C 2.563241 0.000000 8 C 3.744769 2.637322 0.000000 9 H 3.914137 4.603247 2.827956 0.000000 10 H 3.417195 5.359271 4.708873 2.486930 0.000000 11 H 2.158786 4.708867 5.359283 4.313386 2.482972 12 H 1.088163 2.827956 4.603253 5.002261 4.313386 13 H 3.125756 1.106394 3.104345 5.154195 5.957360 14 H 4.334149 3.104329 1.106394 3.257123 5.250668 15 S 3.837722 1.787132 1.787130 4.362695 5.788387 16 O 4.127574 2.639291 2.639269 4.618185 5.832134 17 O 5.071825 2.671228 2.671246 5.481958 7.111750 18 H 2.772896 1.105724 3.628933 5.450894 5.890145 19 H 4.526625 3.628939 1.105723 2.655780 4.842191 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250655 3.257062 0.000000 14 H 5.957317 5.154127 3.189903 0.000000 15 S 5.788412 4.362740 2.443383 2.443387 0.000000 16 O 5.832206 4.618325 3.576175 3.576163 1.445234 17 O 7.111755 5.481957 2.820753 2.820789 1.443765 18 H 4.842176 2.655810 1.746690 4.183360 2.448154 19 H 5.890197 5.450942 4.183374 1.746691 2.448153 16 17 18 19 16 O 0.000000 17 O 2.488081 0.000000 18 H 2.855423 3.223625 0.000000 19 H 2.855397 3.223640 4.529803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727543 0.7163100 0.6393024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2517287235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.936764989320E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.45D-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 0.000207225 0.000003501 0.001053060 2 6 0.000207331 -0.000002378 0.001052811 3 6 0.000470048 -0.000041515 -0.000144201 4 6 0.000797100 0.000011142 -0.001534822 5 6 0.000796837 -0.000012452 -0.001533978 6 6 0.000469736 0.000041488 -0.000142947 7 6 0.000225018 -0.000148217 0.001540336 8 6 0.000225071 0.000149908 0.001540712 9 1 0.000038990 -0.000003507 -0.000013267 10 1 0.000077267 -0.000004439 -0.000227508 11 1 0.000077242 0.000004224 -0.000227368 12 1 0.000038945 0.000003503 -0.000013076 13 1 0.000040685 -0.000098777 0.000159081 14 1 0.000040654 0.000099000 0.000159058 15 16 -0.001111661 -0.000000075 0.000218137 16 8 -0.003396180 -0.000001010 0.000192324 17 8 0.000739803 -0.000000571 -0.002475805 18 1 0.000027929 0.000039772 0.000198664 19 1 0.000027960 -0.000039597 0.000198789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396180 RMS 0.000766267 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 = 0.004369509 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74368 # 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 0.700521 -0.712422 -0.361440 2 6 0 0.700493 0.712083 -0.362129 3 6 0 1.875909 1.412827 -0.118611 4 6 0 3.052236 0.697459 0.157315 5 6 0 3.052272 -0.697203 0.157951 6 6 0 1.875976 -1.412884 -0.117294 7 6 0 -0.658948 -1.319888 -0.484338 8 6 0 -0.658996 1.319374 -0.485682 9 1 0 1.882668 2.500973 -0.114861 10 1 0 3.968844 1.241782 0.382185 11 1 0 3.968912 -1.241274 0.383306 12 1 0 1.882786 -2.501025 -0.112530 13 1 0 -0.901972 -1.603950 -1.525802 14 1 0 -0.902005 1.602350 -1.527445 15 16 0 -1.688680 0.000043 0.140270 16 8 0 -1.629807 0.000798 1.584281 17 8 0 -2.979995 -0.000326 -0.505773 18 1 0 -0.757160 -2.262457 0.085604 19 1 0 -0.757260 2.262527 0.083284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424505 0.000000 3 C 2.440735 1.389945 0.000000 4 C 2.790597 2.408471 1.404148 0.000000 5 C 2.408470 2.790598 2.431573 1.394662 0.000000 6 C 1.389945 2.440736 2.825712 2.431573 1.404148 7 C 1.494080 2.447840 3.745262 4.272504 3.817516 8 C 2.447839 1.494081 2.563048 3.817521 4.272512 9 H 3.432809 2.158427 1.088173 2.166710 3.416245 10 H 3.879926 3.393627 2.158803 1.089507 2.156398 11 H 3.393627 3.879928 3.417138 2.156397 1.089507 12 H 2.158427 3.432809 3.913863 3.416245 2.166710 13 H 2.172222 3.047300 4.335638 4.874949 4.392410 14 H 3.047265 2.172219 3.120502 4.392410 4.874916 15 S 2.543148 2.543138 3.843081 4.791968 4.791982 16 O 3.118484 3.118450 4.145324 4.943995 4.944035 17 O 3.751548 3.751553 5.072149 6.108551 6.108553 18 H 2.174234 3.342619 4.525756 4.824701 4.119105 19 H 3.342637 2.174238 2.774226 4.119123 4.824739 6 7 8 9 10 6 C 0.000000 7 C 2.563047 0.000000 8 C 3.745267 2.639262 0.000000 9 H 3.913864 4.603836 2.827320 0.000000 10 H 3.417138 5.359989 4.709153 2.486915 0.000000 11 H 2.158803 4.709148 5.359999 4.313350 2.483057 12 H 1.088173 2.827320 4.603841 5.001998 4.313350 13 H 3.120480 1.106526 3.112348 5.157070 5.955121 14 H 4.335590 3.112334 1.106526 3.249203 5.244222 15 S 3.843108 1.786814 1.786812 4.367410 5.797242 16 O 4.145403 2.639312 2.639292 4.634160 5.859178 17 O 5.072148 2.670012 2.670028 5.482226 7.114609 18 H 2.774229 1.105855 3.628432 5.449692 5.890906 19 H 4.525794 3.628437 1.105855 2.658070 4.844308 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244210 3.249148 0.000000 14 H 5.955081 5.157008 3.206300 0.000000 15 S 5.797265 4.367451 2.442847 2.442850 0.000000 16 O 5.859243 4.634285 3.574574 3.574563 1.445211 17 O 7.114613 5.482224 2.816070 2.816101 1.443907 18 H 4.844295 2.658099 1.746777 4.190422 2.447371 19 H 5.890953 5.449735 4.190435 1.746778 2.447370 16 17 18 19 16 O 0.000000 17 O 2.488240 0.000000 18 H 2.851293 3.226137 0.000000 19 H 2.851271 3.226150 4.524985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755604 0.7145613 0.6375957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1545368900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.940636350148E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-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 0.000201676 0.000003140 0.001013998 2 6 0.000201769 -0.000002050 0.001013778 3 6 0.000447926 -0.000040674 -0.000145316 4 6 0.000751012 0.000011161 -0.001485358 5 6 0.000750778 -0.000012457 -0.001484585 6 6 0.000447641 0.000040631 -0.000144182 7 6 0.000217906 -0.000144221 0.001504823 8 6 0.000217951 0.000145875 0.001505172 9 1 0.000037135 -0.000003439 -0.000013456 10 1 0.000071901 -0.000004380 -0.000219687 11 1 0.000071879 0.000004170 -0.000219559 12 1 0.000037094 0.000003434 -0.000013282 13 1 0.000038823 -0.000096608 0.000157045 14 1 0.000038795 0.000096826 0.000157021 15 16 -0.001055294 -0.000000053 0.000216685 16 8 -0.003292448 -0.000000904 0.000159943 17 8 0.000760454 -0.000000621 -0.002391420 18 1 0.000027488 0.000040384 0.000194129 19 1 0.000027516 -0.000040213 0.000194250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292448 RMS 0.000741900 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 = 0.004538098 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.98797 # 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 0.701781 -0.712332 -0.354474 2 6 0 0.701753 0.712000 -0.355165 3 6 0 1.878932 1.412687 -0.119648 4 6 0 3.057428 0.697462 0.147077 5 6 0 3.057463 -0.697216 0.147718 6 6 0 1.878997 -1.412744 -0.118323 7 6 0 -0.657387 -1.320855 -0.473894 8 6 0 -0.657435 1.320352 -0.475235 9 1 0 1.885679 2.500842 -0.115995 10 1 0 3.975826 1.241816 0.364431 11 1 0 3.975891 -1.241323 0.365563 12 1 0 1.885794 -2.500895 -0.113651 13 1 0 -0.898989 -1.612238 -1.513804 14 1 0 -0.899024 1.610655 -1.515450 15 16 0 -1.691301 0.000043 0.140792 16 8 0 -1.646860 0.000794 1.585301 17 8 0 -2.976176 -0.000329 -0.518271 18 1 0 -0.754915 -2.259941 0.102137 19 1 0 -0.755013 2.260027 0.099827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424332 0.000000 3 C 2.440600 1.390029 0.000000 4 C 2.790725 2.408665 1.404116 0.000000 5 C 2.408664 2.790726 2.431483 1.394678 0.000000 6 C 1.390029 2.440601 2.825431 2.431483 1.404116 7 C 1.493954 2.448235 3.745751 4.273062 3.817779 8 C 2.448235 1.493954 2.562835 3.817783 4.273069 9 H 3.432633 2.158434 1.088182 2.166652 3.416167 10 H 3.880063 3.393830 2.158818 1.089504 2.156432 11 H 3.393830 3.880065 3.417080 2.156432 1.089504 12 H 2.158435 3.432634 3.913592 3.416166 2.166652 13 H 2.171714 3.050721 4.337129 4.873036 4.387645 14 H 3.050690 2.171711 3.115203 4.387645 4.873006 15 S 2.545507 2.545498 3.848370 4.799673 4.799685 16 O 3.128481 3.128451 4.163112 4.968316 4.968352 17 O 3.749819 3.749823 5.072237 6.110154 6.110155 18 H 2.173834 3.341174 4.524879 4.825165 4.120487 19 H 3.341190 2.173838 2.775576 4.120503 4.825200 6 7 8 9 10 6 C 0.000000 7 C 2.562833 0.000000 8 C 3.745755 2.641207 0.000000 9 H 3.913592 4.604415 2.826665 0.000000 10 H 3.417080 5.360665 4.709386 2.486900 0.000000 11 H 2.158818 4.709382 5.360674 4.313315 2.483140 12 H 1.088182 2.826665 4.604420 5.001737 4.313315 13 H 3.115183 1.106657 3.120426 5.160007 5.952917 14 H 4.337085 3.120413 1.106657 3.241215 5.237763 15 S 3.848393 1.786502 1.786500 4.372038 5.805889 16 O 4.163183 2.639336 2.639318 4.650106 5.886023 17 O 5.072236 2.668809 2.668822 5.482273 7.117052 18 H 2.775579 1.105987 3.627859 5.448429 5.891606 19 H 4.524913 3.627864 1.105987 2.660419 4.846402 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237752 3.241165 0.000000 14 H 5.952880 5.159950 3.222894 0.000000 15 S 5.805909 4.372075 2.442314 2.442317 0.000000 16 O 5.886081 4.650218 3.572903 3.572893 1.445192 17 O 7.117054 5.482271 2.811413 2.811441 1.444046 18 H 4.846391 2.660445 1.746866 4.197484 2.446598 19 H 5.891649 5.448468 4.197496 1.746867 2.446597 16 17 18 19 16 O 0.000000 17 O 2.488392 0.000000 18 H 2.847150 3.228738 0.000000 19 H 2.847131 3.228749 4.519969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782660 0.7128529 0.6359300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0593738309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944386063377E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=7.58D-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= 41 RMS=6.99D-08 Max=7.45D-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 0.000195965 0.000002776 0.000976209 2 6 0.000196048 -0.000001722 0.000976015 3 6 0.000426332 -0.000039840 -0.000145701 4 6 0.000706782 0.000011203 -0.001436922 5 6 0.000706570 -0.000012481 -0.001436220 6 6 0.000426078 0.000039785 -0.000144679 7 6 0.000210787 -0.000140165 0.001469066 8 6 0.000210825 0.000141778 0.001469385 9 1 0.000035316 -0.000003371 -0.000013546 10 1 0.000066773 -0.000004327 -0.000212077 11 1 0.000066754 0.000004121 -0.000211960 12 1 0.000035279 0.000003365 -0.000013390 13 1 0.000037054 -0.000094370 0.000154944 14 1 0.000037029 0.000094581 0.000154919 15 16 -0.001001077 -0.000000035 0.000214304 16 8 -0.003189108 -0.000000810 0.000128458 17 8 0.000778551 -0.000000657 -0.002307935 18 1 0.000027007 0.000040966 0.000189506 19 1 0.000027033 -0.000040800 0.000189622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189108 RMS 0.000717918 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 = 0.004719588 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23226 # 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 0.703042 -0.712241 -0.347548 2 6 0 0.703014 0.711916 -0.348240 3 6 0 1.881900 1.412547 -0.120718 4 6 0 3.062478 0.697467 0.136847 5 6 0 3.062511 -0.697230 0.137494 6 6 0 1.881963 -1.412604 -0.119387 7 6 0 -0.655826 -1.321822 -0.463365 8 6 0 -0.655873 1.321331 -0.464703 9 1 0 1.888634 2.500711 -0.117172 10 1 0 3.982593 1.241848 0.346727 11 1 0 3.982655 -1.241372 0.347868 12 1 0 1.888746 -2.500765 -0.114815 13 1 0 -0.896062 -1.620622 -1.501624 14 1 0 -0.896099 1.619056 -1.503274 15 16 0 -1.693862 0.000043 0.141325 16 8 0 -1.663919 0.000790 1.586191 17 8 0 -2.972142 -0.000333 -0.530733 18 1 0 -0.752643 -2.257324 0.118838 19 1 0 -0.752738 2.257426 0.116537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.440468 1.390116 0.000000 4 C 2.790852 2.408857 1.404080 0.000000 5 C 2.408856 2.790853 2.431393 1.394697 0.000000 6 C 1.390116 2.440468 2.825151 2.431393 1.404080 7 C 1.493828 2.448631 3.746229 4.273589 3.818007 8 C 2.448630 1.493829 2.562605 3.818011 4.273595 9 H 3.432458 2.158443 1.088191 2.166593 3.416090 10 H 3.880199 3.394032 2.158832 1.089501 2.156468 11 H 3.394031 3.880200 3.417020 2.156468 1.089501 12 H 2.158443 3.432458 3.913322 3.416090 2.166593 13 H 2.171216 3.054189 4.338673 4.871156 4.382883 14 H 3.054161 2.171213 3.109885 4.382882 4.871129 15 S 2.547841 2.547833 3.853558 4.807202 4.807213 16 O 3.138512 3.138485 4.180841 4.992472 4.992504 17 O 3.747979 3.747983 5.072088 6.111402 6.111403 18 H 2.173434 3.339684 4.523954 4.825584 4.121849 19 H 3.339699 2.173438 2.776947 4.121864 4.825615 6 7 8 9 10 6 C 0.000000 7 C 2.562603 0.000000 8 C 3.746233 2.643154 0.000000 9 H 3.913322 4.604986 2.825993 0.000000 10 H 3.417020 5.361305 4.709576 2.486886 0.000000 11 H 2.158832 4.709573 5.361312 4.313279 2.483221 12 H 1.088191 2.825993 4.604989 5.001477 4.313279 13 H 3.109867 1.106787 3.128575 5.163006 5.950749 14 H 4.338633 3.128563 1.106787 3.233162 5.231293 15 S 3.853579 1.786197 1.786195 4.376579 5.814329 16 O 4.180904 2.639362 2.639347 4.666014 5.912664 17 O 5.072086 2.667620 2.667632 5.482099 7.119080 18 H 2.776950 1.106118 3.627211 5.447105 5.892249 19 H 4.523984 3.627216 1.106118 2.662829 4.848479 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231284 3.233117 0.000000 14 H 5.950716 5.162955 3.239678 0.000000 15 S 5.814346 4.376611 2.441787 2.441789 0.000000 16 O 5.912715 4.666114 3.571160 3.571152 1.445176 17 O 7.119082 5.482097 2.806791 2.806815 1.444183 18 H 4.848470 2.662853 1.746957 4.204539 2.445835 19 H 5.892288 5.447141 4.204550 1.746957 2.445834 16 17 18 19 16 O 0.000000 17 O 2.488537 0.000000 18 H 2.842996 3.231429 0.000000 19 H 2.842980 3.231437 4.514751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808743 0.7111849 0.6343050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9662579538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000323 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) = -0.948016063441E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-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= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190168 0.000002365 0.000939585 2 6 0.000190244 -0.000001348 0.000939412 3 6 0.000405232 -0.000039010 -0.000145504 4 6 0.000664371 0.000011201 -0.001389431 5 6 0.000664183 -0.000012455 -0.001388791 6 6 0.000405007 0.000038945 -0.000144586 7 6 0.000203686 -0.000136049 0.001433098 8 6 0.000203717 0.000137619 0.001433385 9 1 0.000033538 -0.000003305 -0.000013561 10 1 0.000061874 -0.000004277 -0.000204661 11 1 0.000061858 0.000004077 -0.000204555 12 1 0.000033505 0.000003298 -0.000013420 13 1 0.000035373 -0.000092069 0.000152778 14 1 0.000035351 0.000092273 0.000152751 15 16 -0.000948890 -0.000000021 0.000211227 16 8 -0.003086403 -0.000000726 0.000098025 17 8 0.000794170 -0.000000680 -0.002225470 18 1 0.000026495 0.000041516 0.000184804 19 1 0.000026519 -0.000041353 0.000184914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086403 RMS 0.000694328 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 = 0.004912555 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.47655 # 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 0.704302 -0.712150 -0.340659 2 6 0 0.704275 0.711833 -0.341352 3 6 0 1.884814 1.412407 -0.121821 4 6 0 3.067386 0.697473 0.126627 5 6 0 3.067419 -0.697245 0.127278 6 6 0 1.884875 -1.412466 -0.120482 7 6 0 -0.654265 -1.322791 -0.452753 8 6 0 -0.654312 1.322311 -0.454089 9 1 0 1.891533 2.500582 -0.118386 10 1 0 3.989148 1.241880 0.329070 11 1 0 3.989207 -1.241420 0.330220 12 1 0 1.891641 -2.500636 -0.116017 13 1 0 -0.893188 -1.629097 -1.489264 14 1 0 -0.893228 1.627548 -1.490918 15 16 0 -1.696364 0.000043 0.141866 16 8 0 -1.680976 0.000786 1.586948 17 8 0 -2.967895 -0.000337 -0.543158 18 1 0 -0.750343 -2.254604 0.135702 19 1 0 -0.750437 2.254721 0.133411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423983 0.000000 3 C 2.440337 1.390206 0.000000 4 C 2.790978 2.409047 1.404042 0.000000 5 C 2.409047 2.790979 2.431304 1.394718 0.000000 6 C 1.390206 2.440337 2.824874 2.431304 1.404042 7 C 1.493704 2.449027 3.746698 4.274088 3.818202 8 C 2.449027 1.493704 2.562358 3.818206 4.274093 9 H 3.432284 2.158453 1.088201 2.166533 3.416015 10 H 3.880333 3.394231 2.158843 1.089498 2.156504 11 H 3.394231 3.880334 3.416960 2.156504 1.089498 12 H 2.158453 3.432284 3.913054 3.416014 2.166533 13 H 2.170728 3.057702 4.340271 4.869310 4.378123 14 H 3.057677 2.170726 3.104550 4.378122 4.869285 15 S 2.550146 2.550139 3.858645 4.814557 4.814566 16 O 3.148571 3.148547 4.198503 5.016458 5.016486 17 O 3.746027 3.746030 5.071701 6.112297 6.112297 18 H 2.173034 3.338149 4.522980 4.825961 4.123196 19 H 3.338163 2.173037 2.778342 4.123208 4.825989 6 7 8 9 10 6 C 0.000000 7 C 2.562357 0.000000 8 C 3.746701 2.645102 0.000000 9 H 3.913054 4.605547 2.825305 0.000000 10 H 3.416960 5.361908 4.709727 2.486873 0.000000 11 H 2.158843 4.709724 5.361915 4.313243 2.483301 12 H 1.088201 2.825305 4.605550 5.001219 4.313243 13 H 3.104533 1.106917 3.136791 5.166065 5.948618 14 H 4.340234 3.136780 1.106917 3.225046 5.224815 15 S 3.858663 1.785898 1.785897 4.381030 5.822564 16 O 4.198558 2.639388 2.639375 4.681876 5.939097 17 O 5.071700 2.666448 2.666458 5.481703 7.120697 18 H 2.778345 1.106249 3.626485 5.445720 5.892840 19 H 4.523007 3.626490 1.106249 2.665306 4.850546 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224806 3.225006 0.000000 14 H 5.948588 5.166019 3.256646 0.000000 15 S 5.822579 4.381059 2.441265 2.441267 0.000000 16 O 5.939143 4.681965 3.569343 3.569336 1.445164 17 O 7.120699 5.481700 2.802211 2.802232 1.444316 18 H 4.850538 2.665328 1.747049 4.211581 2.445082 19 H 5.892874 5.445752 4.211591 1.747049 2.445081 16 17 18 19 16 O 0.000000 17 O 2.488677 0.000000 18 H 2.838833 3.234209 0.000000 19 H 2.838819 3.234216 4.509326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833881 0.7095570 0.6327202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8752006900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.951528287931E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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=7.78D-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= 41 RMS=6.93D-08 Max=6.89D-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 0.000184295 0.000001940 0.000904018 2 6 0.000184363 -0.000000962 0.000903865 3 6 0.000384701 -0.000038188 -0.000144814 4 6 0.000623690 0.000011204 -0.001342844 5 6 0.000623525 -0.000012432 -0.001342269 6 6 0.000384501 0.000038115 -0.000143989 7 6 0.000196612 -0.000131859 0.001396978 8 6 0.000196639 0.000133383 0.001397234 9 1 0.000031804 -0.000003239 -0.000013509 10 1 0.000057195 -0.000004231 -0.000197418 11 1 0.000057182 0.000004036 -0.000197324 12 1 0.000031776 0.000003231 -0.000013384 13 1 0.000033770 -0.000089706 0.000150556 14 1 0.000033750 0.000089904 0.000150527 15 16 -0.000898695 -0.000000007 0.000207577 16 8 -0.002984525 -0.000000654 0.000068707 17 8 0.000807481 -0.000000695 -0.002144072 18 1 0.000025957 0.000042033 0.000180027 19 1 0.000025979 -0.000041875 0.000180132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984525 RMS 0.000671137 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 = 0.005120443 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72084 # 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 0.705561 -0.712059 -0.333805 2 6 0 0.705534 0.711749 -0.334499 3 6 0 1.887671 1.412269 -0.122953 4 6 0 3.072154 0.697480 0.116415 5 6 0 3.072185 -0.697261 0.117070 6 6 0 1.887730 -1.412328 -0.121609 7 6 0 -0.652705 -1.323758 -0.442059 8 6 0 -0.652752 1.323290 -0.443394 9 1 0 1.894372 2.500454 -0.119634 10 1 0 3.995492 1.241911 0.311458 11 1 0 3.995549 -1.241468 0.312616 12 1 0 1.894478 -2.500508 -0.117254 13 1 0 -0.890368 -1.637662 -1.476723 14 1 0 -0.890409 1.636130 -1.478381 15 16 0 -1.698806 0.000043 0.142415 16 8 0 -1.698029 0.000783 1.587569 17 8 0 -2.963435 -0.000341 -0.555542 18 1 0 -0.748019 -2.251777 0.152726 19 1 0 -0.748111 2.251911 0.150444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423809 0.000000 3 C 2.440208 1.390297 0.000000 4 C 2.791103 2.409235 1.404002 0.000000 5 C 2.409235 2.791104 2.431214 1.394741 0.000000 6 C 1.390298 2.440208 2.824598 2.431214 1.404002 7 C 1.493580 2.449423 3.747157 4.274560 3.818367 8 C 2.449423 1.493580 2.562098 3.818370 4.274564 9 H 3.432110 2.158464 1.088210 2.166473 3.415941 10 H 3.880465 3.394430 2.158853 1.089496 2.156541 11 H 3.394430 3.880465 3.416898 2.156541 1.089496 12 H 2.158464 3.432110 3.912788 3.415941 2.166473 13 H 2.170251 3.061260 4.341920 4.867499 4.373369 14 H 3.061236 2.170249 3.099198 4.373368 4.867477 15 S 2.552422 2.552416 3.863628 4.821737 4.821746 16 O 3.158650 3.158629 4.216091 5.040270 5.040295 17 O 3.743961 3.743964 5.071077 6.112839 6.112840 18 H 2.172634 3.336570 4.521958 4.826298 4.124530 19 H 3.336582 2.172638 2.779765 4.124541 4.826323 6 7 8 9 10 6 C 0.000000 7 C 2.562097 0.000000 8 C 3.747159 2.647049 0.000000 9 H 3.912788 4.606100 2.824602 0.000000 10 H 3.416898 5.362479 4.709840 2.486860 0.000000 11 H 2.158853 4.709837 5.362484 4.313207 2.483379 12 H 1.088210 2.824602 4.606102 5.000963 4.313207 13 H 3.099183 1.107045 3.145070 5.169184 5.946524 14 H 4.341887 3.145060 1.107045 3.216871 5.218329 15 S 3.863644 1.785606 1.785605 4.385391 5.830595 16 O 4.216140 2.639413 2.639402 4.697685 5.965320 17 O 5.071075 2.665293 2.665301 5.481084 7.121905 18 H 2.779768 1.106379 3.625678 5.444273 5.893382 19 H 4.521982 3.625683 1.106379 2.667852 4.852607 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218322 3.216834 0.000000 14 H 5.946497 5.169143 3.273792 0.000000 15 S 5.830609 4.385416 2.440749 2.440751 0.000000 16 O 5.965360 4.697764 3.567451 3.567445 1.445155 17 O 7.121906 5.481081 2.797678 2.797696 1.444447 18 H 4.852600 2.667873 1.747143 4.218603 2.444340 19 H 5.893412 5.444303 4.218612 1.747143 2.444339 16 17 18 19 16 O 0.000000 17 O 2.488810 0.000000 18 H 2.834664 3.237078 0.000000 19 H 2.834652 3.237084 4.503689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858100 0.7079691 0.6311754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7862128606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.954924678593E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-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= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178343 0.000001567 0.000869439 2 6 0.000178402 -0.000000628 0.000869295 3 6 0.000364806 -0.000037375 -0.000143696 4 6 0.000584653 0.000011261 -0.001297120 5 6 0.000584509 -0.000012459 -0.001296608 6 6 0.000364635 0.000037295 -0.000142968 7 6 0.000189595 -0.000127628 0.001360743 8 6 0.000189619 0.000129105 0.001360969 9 1 0.000030117 -0.000003173 -0.000013408 10 1 0.000052728 -0.000004187 -0.000190343 11 1 0.000052717 0.000003998 -0.000190260 12 1 0.000030092 0.000003165 -0.000013297 13 1 0.000032239 -0.000087282 0.000148278 14 1 0.000032220 0.000087473 0.000148247 15 16 -0.000850424 0.000000003 0.000203490 16 8 -0.002883620 -0.000000588 0.000040603 17 8 0.000818554 -0.000000701 -0.002063836 18 1 0.000025397 0.000042514 0.000175185 19 1 0.000025417 -0.000042361 0.000175285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883620 RMS 0.000648347 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 = 0.005341963 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96512 # 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 0.706818 -0.711968 -0.326986 2 6 0 0.706792 0.711666 -0.327681 3 6 0 1.890470 1.412133 -0.124114 4 6 0 3.076781 0.697487 0.106212 5 6 0 3.076811 -0.697278 0.106871 6 6 0 1.890528 -1.412192 -0.122764 7 6 0 -0.651146 -1.324724 -0.431286 8 6 0 -0.651193 1.324267 -0.432619 9 1 0 1.897152 2.500326 -0.120914 10 1 0 4.001628 1.241941 0.293889 11 1 0 4.001683 -1.241514 0.295055 12 1 0 1.897255 -2.500382 -0.118524 13 1 0 -0.887598 -1.646311 -1.464002 14 1 0 -0.887642 1.644796 -1.465664 15 16 0 -1.701189 0.000043 0.142969 16 8 0 -1.715073 0.000779 1.588052 17 8 0 -2.958762 -0.000345 -0.567881 18 1 0 -0.745671 -2.248843 0.169906 19 1 0 -0.745762 2.248993 0.167633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423634 0.000000 3 C 2.440081 1.390391 0.000000 4 C 2.791227 2.409422 1.403959 0.000000 5 C 2.409422 2.791227 2.431126 1.394765 0.000000 6 C 1.390392 2.440081 2.824325 2.431126 1.403959 7 C 1.493457 2.449818 3.747606 4.275006 3.818503 8 C 2.449818 1.493457 2.561825 3.818505 4.275010 9 H 3.431938 2.158476 1.088219 2.166412 3.415868 10 H 3.880595 3.394626 2.158861 1.089493 2.156579 11 H 3.394626 3.880595 3.416835 2.156579 1.089493 12 H 2.158476 3.431938 3.912525 3.415868 2.166412 13 H 2.169785 3.064859 4.343621 4.865723 4.368621 14 H 3.064838 2.169783 3.093832 4.368620 4.865703 15 S 2.554666 2.554661 3.868507 4.828745 4.828752 16 O 3.168744 3.168725 4.233600 5.063903 5.063925 17 O 3.741780 3.741783 5.070214 6.113031 6.113031 18 H 2.172236 3.334944 4.520888 4.826599 4.125857 19 H 3.334955 2.172239 2.781217 4.125866 4.826621 6 7 8 9 10 6 C 0.000000 7 C 2.561824 0.000000 8 C 3.747608 2.648992 0.000000 9 H 3.912525 4.606643 2.823887 0.000000 10 H 3.416835 5.363017 4.709919 2.486849 0.000000 11 H 2.158861 4.709916 5.363021 4.313172 2.483455 12 H 1.088219 2.823887 4.606646 5.000709 4.313172 13 H 3.093819 1.107172 3.153407 5.172361 5.944469 14 H 4.343592 3.153398 1.107172 3.208639 5.211840 15 S 3.868521 1.785320 1.785319 4.389660 5.838425 16 O 4.233643 2.639437 2.639427 4.713435 5.991328 17 O 5.070212 2.664156 2.664164 5.480241 7.122707 18 H 2.781220 1.106509 3.624787 5.442765 5.893877 19 H 4.520910 3.624790 1.106509 2.670472 4.854668 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 5.211834 3.208606 0.000000 14 H 5.944444 5.172324 3.291108 0.000000 15 S 5.838437 4.389681 2.440240 2.440241 0.000000 16 O 5.991363 4.713504 3.565481 3.565476 1.445149 17 O 7.122707 5.480237 2.793198 2.793214 1.444575 18 H 4.854662 2.670491 1.747238 4.225597 2.443609 19 H 5.893904 5.442792 4.225605 1.747238 2.443609 16 17 18 19 16 O 0.000000 17 O 2.488938 0.000000 18 H 2.830491 3.240037 0.000000 19 H 2.830480 3.240042 4.497836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881424 0.7064211 0.6296702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6993016304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000304 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) = -0.958207180159E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-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=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-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 0.000172426 0.000001078 0.000835797 2 6 0.000172478 -0.000000176 0.000835675 3 6 0.000345375 -0.000036568 -0.000142262 4 6 0.000547305 0.000011204 -0.001252214 5 6 0.000547178 -0.000012372 -0.001251755 6 6 0.000345227 0.000036480 -0.000141618 7 6 0.000182637 -0.000123345 0.001324439 8 6 0.000182657 0.000124773 0.001324635 9 1 0.000028480 -0.000003109 -0.000013267 10 1 0.000048464 -0.000004145 -0.000183427 11 1 0.000048456 0.000003962 -0.000183353 12 1 0.000028458 0.000003100 -0.000013168 13 1 0.000030774 -0.000084807 0.000145949 14 1 0.000030758 0.000084992 0.000145917 15 16 -0.000804017 0.000000015 0.000199055 16 8 -0.002783809 -0.000000531 0.000013747 17 8 0.000827495 -0.000000702 -0.001984815 18 1 0.000024820 0.000042961 0.000170285 19 1 0.000024839 -0.000042810 0.000170379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783809 RMS 0.000625961 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 = 0.005578629 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.20941 # 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 0.708072 -0.711878 -0.320200 2 6 0 0.708046 0.711582 -0.320896 3 6 0 1.893210 1.411997 -0.125302 4 6 0 3.081268 0.697495 0.096017 5 6 0 3.081298 -0.697296 0.096679 6 6 0 1.893267 -1.412058 -0.123946 7 6 0 -0.649589 -1.325687 -0.420434 8 6 0 -0.649636 1.325242 -0.421765 9 1 0 1.899871 2.500200 -0.122224 10 1 0 4.007558 1.241970 0.276363 11 1 0 4.007611 -1.241560 0.277536 12 1 0 1.899971 -2.500257 -0.119824 13 1 0 -0.884879 -1.655043 -1.451099 14 1 0 -0.884925 1.653545 -1.452767 15 16 0 -1.703513 0.000043 0.143530 16 8 0 -1.732104 0.000777 1.588394 17 8 0 -2.953878 -0.000350 -0.580174 18 1 0 -0.743301 -2.245797 0.187237 19 1 0 -0.743390 2.245963 0.184972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423460 0.000000 3 C 2.439956 1.390487 0.000000 4 C 2.791349 2.409606 1.403915 0.000000 5 C 2.409606 2.791349 2.431038 1.394791 0.000000 6 C 1.390487 2.439956 2.824055 2.431038 1.403915 7 C 1.493336 2.450213 3.748046 4.275428 3.818612 8 C 2.450213 1.493336 2.561539 3.818614 4.275431 9 H 3.431767 2.158489 1.088228 2.166351 3.415797 10 H 3.880723 3.394821 2.158867 1.089490 2.156616 11 H 3.394821 3.880724 3.416772 2.156616 1.089490 12 H 2.158489 3.431767 3.912264 3.415797 2.166351 13 H 2.169329 3.068499 4.345372 4.863983 4.363881 14 H 3.068480 2.169327 3.088453 4.363880 4.863965 15 S 2.556877 2.556873 3.873281 4.835580 4.835586 16 O 3.178847 3.178831 4.251024 5.087353 5.087372 17 O 3.739483 3.739486 5.069112 6.112873 6.112872 18 H 2.171839 3.333271 4.519771 4.826864 4.127179 19 H 3.333282 2.171841 2.782702 4.127188 4.826884 6 7 8 9 10 6 C 0.000000 7 C 2.561539 0.000000 8 C 3.748048 2.650930 0.000000 9 H 3.912264 4.607178 2.823160 0.000000 10 H 3.416772 5.363525 4.709965 2.486838 0.000000 11 H 2.158867 4.709963 5.363529 4.313136 2.483529 12 H 1.088228 2.823161 4.607180 5.000458 4.313136 13 H 3.088442 1.107297 3.161798 5.175596 5.942453 14 H 4.345346 3.161790 1.107298 3.200352 5.205350 15 S 3.873293 1.785041 1.785041 4.393835 5.846055 16 O 4.251062 2.639458 2.639449 4.729120 6.017117 17 O 5.069110 2.663040 2.663047 5.479174 7.123103 18 H 2.782705 1.106638 3.623807 5.441196 5.894329 19 H 4.519791 3.623810 1.106638 2.673169 4.856734 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 5.205344 3.200323 0.000000 14 H 5.942431 5.175563 3.308589 0.000000 15 S 5.846065 4.393854 2.439737 2.439738 0.000000 16 O 6.017149 4.729180 3.563432 3.563428 1.445147 17 O 7.123103 5.479170 2.788777 2.788791 1.444700 18 H 4.856729 2.673186 1.747335 4.232557 2.442891 19 H 5.894353 5.441219 4.232564 1.747335 2.442890 16 17 18 19 16 O 0.000000 17 O 2.489060 0.000000 18 H 2.826316 3.243085 0.000000 19 H 2.826307 3.243089 4.491761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903872 0.7049128 0.6282044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6144733279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.961377739732E-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=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 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 0.000166483 0.000000614 0.000803042 2 6 0.000166528 0.000000248 0.000802934 3 6 0.000326569 -0.000035770 -0.000140526 4 6 0.000511516 0.000011175 -0.001208124 5 6 0.000511407 -0.000012310 -0.001207714 6 6 0.000326441 0.000035678 -0.000139960 7 6 0.000175753 -0.000119027 0.001288105 8 6 0.000175770 0.000120410 0.001288271 9 1 0.000026892 -0.000003045 -0.000013091 10 1 0.000044399 -0.000004105 -0.000176661 11 1 0.000044392 0.000003928 -0.000176596 12 1 0.000026873 0.000003035 -0.000013004 13 1 0.000029373 -0.000082283 0.000143573 14 1 0.000029359 0.000082460 0.000143539 15 16 -0.000759420 0.000000024 0.000194343 16 8 -0.002685189 -0.000000481 -0.000011818 17 8 0.000834383 -0.000000697 -0.001907069 18 1 0.000024228 0.000043369 0.000165334 19 1 0.000024245 -0.000043223 0.000165422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685189 RMS 0.000603983 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 = 0.005831268 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45370 # 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 0.709322 -0.711787 -0.313448 2 6 0 0.709296 0.711499 -0.314145 3 6 0 1.895891 1.411864 -0.126515 4 6 0 3.085617 0.697504 0.085831 5 6 0 3.085645 -0.697314 0.086496 6 6 0 1.895947 -1.411925 -0.125155 7 6 0 -0.648034 -1.326647 -0.409505 8 6 0 -0.648081 1.326213 -0.410835 9 1 0 1.902527 2.500076 -0.123561 10 1 0 4.013283 1.241998 0.258879 11 1 0 4.013335 -1.241604 0.260058 12 1 0 1.902626 -2.500133 -0.121153 13 1 0 -0.882210 -1.663854 -1.438016 14 1 0 -0.882257 1.662372 -1.439689 15 16 0 -1.705778 0.000043 0.144095 16 8 0 -1.749118 0.000774 1.588594 17 8 0 -2.948782 -0.000354 -0.592417 18 1 0 -0.740910 -2.242638 0.204716 19 1 0 -0.740997 2.242821 0.202459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423287 0.000000 3 C 2.439833 1.390584 0.000000 4 C 2.791470 2.409788 1.403868 0.000000 5 C 2.409788 2.791470 2.430950 1.394819 0.000000 6 C 1.390584 2.439833 2.823788 2.430950 1.403868 7 C 1.493216 2.450607 3.748477 4.275826 3.818696 8 C 2.450607 1.493216 2.561243 3.818697 4.275829 9 H 3.431598 2.158502 1.088237 2.166289 3.415728 10 H 3.880849 3.395013 2.158873 1.089488 2.156654 11 H 3.395013 3.880850 3.416709 2.156654 1.089488 12 H 2.158502 3.431598 3.912006 3.415728 2.166289 13 H 2.168884 3.072178 4.347173 4.862280 4.359152 14 H 3.072161 2.168882 3.083064 4.359151 4.862264 15 S 2.559054 2.559050 3.877949 4.842243 4.842248 16 O 3.188955 3.188941 4.268357 5.110616 5.110632 17 O 3.737069 3.737072 5.067769 6.112364 6.112364 18 H 2.171443 3.331551 4.518607 4.827098 4.128501 19 H 3.331561 2.171446 2.784223 4.128508 4.827115 6 7 8 9 10 6 C 0.000000 7 C 2.561243 0.000000 8 C 3.748478 2.652860 0.000000 9 H 3.912006 4.607703 2.822425 0.000000 10 H 3.416709 5.364005 4.709981 2.486827 0.000000 11 H 2.158872 4.709979 5.364008 4.313101 2.483602 12 H 1.088237 2.822425 4.607705 5.000210 4.313101 13 H 3.083054 1.107422 3.170239 5.178886 5.940477 14 H 4.347150 3.170232 1.107422 3.192016 5.198861 15 S 3.877960 1.784769 1.784769 4.397917 5.853485 16 O 4.268390 2.639475 2.639467 4.744734 6.042685 17 O 5.067767 2.661945 2.661951 5.477881 7.123096 18 H 2.784225 1.106767 3.622736 5.439564 5.894740 19 H 4.518625 3.622739 1.106766 2.675947 4.858808 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198856 3.191990 0.000000 14 H 5.940457 5.178857 3.326226 0.000000 15 S 5.853494 4.397933 2.439241 2.439242 0.000000 16 O 6.042713 4.744787 3.561304 3.561300 1.445149 17 O 7.123096 5.477878 2.784419 2.784431 1.444822 18 H 4.858803 2.675962 1.747434 4.239475 2.442184 19 H 5.894761 5.439585 4.239482 1.747434 2.442184 16 17 18 19 16 O 0.000000 17 O 2.489178 0.000000 18 H 2.822144 3.246222 0.000000 19 H 2.822137 3.246225 4.485459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925466 0.7034441 0.6267777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5317332435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964438305032E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-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= 41 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 0.000160550 0.000000142 0.000771142 2 6 0.000160590 0.000000683 0.000771045 3 6 0.000308347 -0.000034980 -0.000138538 4 6 0.000477266 0.000011134 -0.001164831 5 6 0.000477172 -0.000012236 -0.001164469 6 6 0.000308240 0.000034885 -0.000138044 7 6 0.000168948 -0.000114686 0.001251775 8 6 0.000168962 0.000116020 0.001251916 9 1 0.000025355 -0.000002982 -0.000012887 10 1 0.000040526 -0.000004066 -0.000170041 11 1 0.000040520 0.000003895 -0.000169983 12 1 0.000025339 0.000002972 -0.000012811 13 1 0.000028032 -0.000079714 0.000141152 14 1 0.000028019 0.000079885 0.000141116 15 16 -0.000716587 0.000000030 0.000189416 16 8 -0.002587843 -0.000000436 -0.000036072 17 8 0.000839298 -0.000000689 -0.001830645 18 1 0.000023624 0.000043739 0.000160338 19 1 0.000023640 -0.000043596 0.000160422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587843 RMS 0.000582412 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 = 0.006100842 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.69799 # 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 0.710566 -0.711698 -0.306727 2 6 0 0.710540 0.711416 -0.307425 3 6 0 1.898511 1.411731 -0.127754 4 6 0 3.089826 0.697514 0.075654 5 6 0 3.089854 -0.697334 0.076322 6 6 0 1.898566 -1.411793 -0.126390 7 6 0 -0.646482 -1.327601 -0.398499 8 6 0 -0.646529 1.327180 -0.399828 9 1 0 1.905121 2.499953 -0.124924 10 1 0 4.018805 1.242025 0.241436 11 1 0 4.018855 -1.241648 0.242622 12 1 0 1.905217 -2.500011 -0.122508 13 1 0 -0.879589 -1.672739 -1.424752 14 1 0 -0.879637 1.671274 -1.426431 15 16 0 -1.707985 0.000043 0.144665 16 8 0 -1.766113 0.000771 1.588649 17 8 0 -2.943477 -0.000359 -0.604608 18 1 0 -0.738498 -2.239363 0.222337 19 1 0 -0.738585 2.239563 0.220088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423114 0.000000 3 C 2.439712 1.390682 0.000000 4 C 2.791589 2.409967 1.403820 0.000000 5 C 2.409967 2.791589 2.430864 1.394848 0.000000 6 C 1.390683 2.439712 2.823525 2.430864 1.403820 7 C 1.493097 2.450999 3.748898 4.276203 3.818756 8 C 2.450999 1.493097 2.560938 3.818758 4.276205 9 H 3.431430 2.158516 1.088245 2.166228 3.415660 10 H 3.880974 3.395204 2.158876 1.089485 2.156693 11 H 3.395204 3.880974 3.416644 2.156693 1.089485 12 H 2.158516 3.431430 3.911752 3.415660 2.166228 13 H 2.168449 3.075894 4.349023 4.860614 4.354436 14 H 3.075880 2.168448 3.077667 4.354435 4.860600 15 S 2.561195 2.561191 3.882510 4.848733 4.848738 16 O 3.199063 3.199050 4.285594 5.133687 5.133702 17 O 3.734537 3.734539 5.066186 6.111507 6.111507 18 H 2.171050 3.329783 4.517396 4.827300 4.129825 19 H 3.329792 2.171052 2.785781 4.129831 4.827315 6 7 8 9 10 6 C 0.000000 7 C 2.560937 0.000000 8 C 3.748899 2.654781 0.000000 9 H 3.911752 4.608220 2.821682 0.000000 10 H 3.416644 5.364457 4.709969 2.486818 0.000000 11 H 2.158876 4.709968 5.364460 4.313066 2.483673 12 H 1.088245 2.821682 4.608221 4.999964 4.313066 13 H 3.077658 1.107544 3.178726 5.182231 5.938543 14 H 4.349002 3.178719 1.107544 3.183631 5.192376 15 S 3.882519 1.784504 1.784503 4.401904 5.860717 16 O 4.285623 2.639489 2.639482 4.760273 6.068028 17 O 5.066183 2.660871 2.660876 5.476363 7.122687 18 H 2.785783 1.106894 3.621570 5.437869 5.895113 19 H 4.517412 3.621573 1.106894 2.678809 4.860894 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192372 3.183609 0.000000 14 H 5.938525 5.182205 3.344013 0.000000 15 S 5.860724 4.401918 2.438752 2.438753 0.000000 16 O 6.068052 4.760319 3.559093 3.559090 1.445153 17 O 7.122687 5.476360 2.780130 2.780141 1.444940 18 H 4.860891 2.678822 1.747534 4.246344 2.441490 19 H 5.895131 5.437888 4.246350 1.747534 2.441490 16 17 18 19 16 O 0.000000 17 O 2.489290 0.000000 18 H 2.817978 3.249447 0.000000 19 H 2.817971 3.249450 4.478926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946224 0.7020149 0.6253898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4510858394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000285 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) = -0.967390822961E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.49D-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= 41 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 0.000154642 -0.000000335 0.000740067 2 6 0.000154676 0.000001124 0.000739981 3 6 0.000290717 -0.000034201 -0.000136333 4 6 0.000444511 0.000011086 -0.001122325 5 6 0.000444433 -0.000012153 -0.001122008 6 6 0.000290626 0.000034101 -0.000135901 7 6 0.000162231 -0.000110331 0.001215484 8 6 0.000162243 0.000111618 0.001215599 9 1 0.000023870 -0.000002919 -0.000012660 10 1 0.000036838 -0.000004028 -0.000163562 11 1 0.000036834 0.000003863 -0.000163513 12 1 0.000023857 0.000002910 -0.000012593 13 1 0.000026748 -0.000077105 0.000138689 14 1 0.000026737 0.000077270 0.000138652 15 16 -0.000675477 0.000000036 0.000184316 16 8 -0.002491838 -0.000000397 -0.000058998 17 8 0.000842318 -0.000000678 -0.001755582 18 1 0.000023011 0.000044069 0.000155304 19 1 0.000023025 -0.000043930 0.000155383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491838 RMS 0.000561248 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 = 0.006388803 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94228 # 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 0.711804 -0.711608 -0.300039 2 6 0 0.711779 0.711334 -0.300737 3 6 0 1.901070 1.411601 -0.129017 4 6 0 3.093897 0.697524 0.065486 5 6 0 3.093924 -0.697353 0.066157 6 6 0 1.901123 -1.411664 -0.127649 7 6 0 -0.644934 -1.328550 -0.387419 8 6 0 -0.644980 1.328140 -0.388747 9 1 0 1.907651 2.499831 -0.126312 10 1 0 4.024125 1.242051 0.224035 11 1 0 4.024174 -1.241691 0.225226 12 1 0 1.907745 -2.499891 -0.123889 13 1 0 -0.877016 -1.681695 -1.411307 14 1 0 -0.877066 1.680247 -1.412992 15 16 0 -1.710132 0.000043 0.145239 16 8 0 -1.783084 0.000769 1.588557 17 8 0 -2.937961 -0.000364 -0.616744 18 1 0 -0.736068 -2.235970 0.240098 19 1 0 -0.736153 2.236187 0.237857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422942 0.000000 3 C 2.439594 1.390782 0.000000 4 C 2.791706 2.410144 1.403771 0.000000 5 C 2.410144 2.791707 2.430778 1.394877 0.000000 6 C 1.390782 2.439594 2.823265 2.430778 1.403771 7 C 1.492980 2.451389 3.749310 4.276558 3.818795 8 C 2.451389 1.492980 2.560624 3.818796 4.276560 9 H 3.431264 2.158531 1.088254 2.166166 3.415593 10 H 3.881096 3.395392 2.158879 1.089483 2.156731 11 H 3.395392 3.881096 3.416580 2.156731 1.089483 12 H 2.158531 3.431264 3.911500 3.415593 2.166166 13 H 2.168026 3.079647 4.350921 4.858986 4.349735 14 H 3.079634 2.168025 3.072263 4.349734 4.858974 15 S 2.563298 2.563295 3.886963 4.855052 4.855055 16 O 3.209166 3.209155 4.302731 5.156564 5.156576 17 O 3.731884 3.731887 5.064360 6.110302 6.110302 18 H 2.170659 3.327967 4.516139 4.827474 4.131154 19 H 3.327974 2.170661 2.787379 4.131159 4.827487 6 7 8 9 10 6 C 0.000000 7 C 2.560624 0.000000 8 C 3.749312 2.656690 0.000000 9 H 3.911500 4.608727 2.820932 0.000000 10 H 3.416580 5.364883 4.709932 2.486809 0.000000 11 H 2.158879 4.709931 5.364886 4.313031 2.483742 12 H 1.088254 2.820932 4.608728 4.999722 4.313031 13 H 3.072256 1.107665 3.187253 5.185629 5.936651 14 H 4.350903 3.187247 1.107665 3.175203 5.185899 15 S 3.886971 1.784245 1.784244 4.405795 5.867750 16 O 4.302756 2.639499 2.639493 4.775731 6.093142 17 O 5.064358 2.659820 2.659825 5.474619 7.121878 18 H 2.787381 1.107021 3.620307 5.436112 5.895449 19 H 4.516153 3.620309 1.107020 2.681758 4.862997 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185896 3.175183 0.000000 14 H 5.936635 5.185606 3.361943 0.000000 15 S 5.867756 4.405807 2.438270 2.438271 0.000000 16 O 6.093162 4.775771 3.556801 3.556798 1.445161 17 O 7.121877 5.474615 2.775915 2.775924 1.445055 18 H 4.862994 2.681770 1.747635 4.253157 2.440810 19 H 5.895465 5.436128 4.253162 1.747635 2.440810 16 17 18 19 16 O 0.000000 17 O 2.489397 0.000000 18 H 2.813820 3.252760 0.000000 19 H 2.813815 3.252762 4.472158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966163 0.7006251 0.6240407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3725349677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.970237237274E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 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 0.000148771 -0.000000819 0.000709795 2 6 0.000148801 0.000001571 0.000709721 3 6 0.000273672 -0.000033431 -0.000133932 4 6 0.000413217 0.000011027 -0.001080605 5 6 0.000413149 -0.000012060 -0.001080324 6 6 0.000273596 0.000033330 -0.000133560 7 6 0.000155610 -0.000105971 0.001179260 8 6 0.000155618 0.000107213 0.001179353 9 1 0.000022436 -0.000002858 -0.000012413 10 1 0.000033331 -0.000003991 -0.000157224 11 1 0.000033328 0.000003833 -0.000157180 12 1 0.000022425 0.000002848 -0.000012355 13 1 0.000025519 -0.000074461 0.000136186 14 1 0.000025509 0.000074620 0.000136148 15 16 -0.000636050 0.000000042 0.000179083 16 8 -0.002397234 -0.000000363 -0.000080590 17 8 0.000843510 -0.000000664 -0.001681914 18 1 0.000022389 0.000044357 0.000150239 19 1 0.000022402 -0.000044223 0.000150313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397234 RMS 0.000540493 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 = 0.006696096 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.18657 # 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 0.713036 -0.711520 -0.293382 2 6 0 0.713010 0.711252 -0.294081 3 6 0 1.903565 1.411472 -0.130303 4 6 0 3.097829 0.697535 0.055327 5 6 0 3.097856 -0.697374 0.056001 6 6 0 1.903618 -1.411536 -0.128931 7 6 0 -0.643389 -1.329491 -0.376265 8 6 0 -0.643435 1.329093 -0.377592 9 1 0 1.910116 2.499711 -0.127724 10 1 0 4.029245 1.242076 0.206676 11 1 0 4.029293 -1.241733 0.207872 12 1 0 1.910209 -2.499772 -0.125295 13 1 0 -0.874491 -1.690719 -1.397682 14 1 0 -0.874542 1.689287 -1.399373 15 16 0 -1.712220 0.000043 0.145816 16 8 0 -1.800028 0.000766 1.588318 17 8 0 -2.932237 -0.000369 -0.628822 18 1 0 -0.733619 -2.232457 0.257994 19 1 0 -0.733703 2.232691 0.255760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422772 0.000000 3 C 2.439477 1.390882 0.000000 4 C 2.791822 2.410318 1.403720 0.000000 5 C 2.410318 2.791822 2.430693 1.394908 0.000000 6 C 1.390882 2.439477 2.823008 2.430693 1.403720 7 C 1.492865 2.451776 3.749714 4.276893 3.818813 8 C 2.451776 1.492865 2.560303 3.818814 4.276895 9 H 3.431100 2.158546 1.088262 2.166105 3.415528 10 H 3.881216 3.395577 2.158880 1.089480 2.156769 11 H 3.395577 3.881216 3.416515 2.156769 1.089480 12 H 2.158546 3.431100 3.911253 3.415528 2.166105 13 H 2.167614 3.083434 4.352865 4.857398 4.345051 14 H 3.083423 2.167613 3.066855 4.345050 4.857387 15 S 2.565362 2.565359 3.891307 4.861198 4.861202 16 O 3.219260 3.219250 4.319763 5.179242 5.179252 17 O 3.729111 3.729113 5.062292 6.108749 6.108749 18 H 2.170271 3.326101 4.514835 4.827620 4.132491 19 H 3.326107 2.170272 2.789020 4.132495 4.827632 6 7 8 9 10 6 C 0.000000 7 C 2.560302 0.000000 8 C 3.749715 2.658585 0.000000 9 H 3.911253 4.609225 2.820178 0.000000 10 H 3.416515 5.365285 4.709870 2.486801 0.000000 11 H 2.158880 4.709869 5.365287 4.312997 2.483810 12 H 1.088262 2.820178 4.609226 4.999484 4.312997 13 H 3.066849 1.107784 3.195816 5.189079 5.934802 14 H 4.352850 3.195811 1.107784 3.166733 5.179432 15 S 3.891314 1.783993 1.783992 4.409589 5.874586 16 O 4.319784 2.639505 2.639500 4.791105 6.118022 17 O 5.062289 2.658792 2.658796 5.472648 7.120671 18 H 2.789022 1.107146 3.618942 5.434292 5.895751 19 H 4.514847 3.618944 1.107146 2.684797 4.865121 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179429 3.166716 0.000000 14 H 5.934789 5.189059 3.380007 0.000000 15 S 5.874591 4.409599 2.437797 2.437797 0.000000 16 O 6.118040 4.791139 3.554425 3.554423 1.445172 17 O 7.120670 5.472644 2.771777 2.771785 1.445166 18 H 4.865118 2.684808 1.747737 4.259906 2.440143 19 H 5.895765 5.434306 4.259911 1.747737 2.440143 16 17 18 19 16 O 0.000000 17 O 2.489499 0.000000 18 H 2.809675 3.256160 0.000000 19 H 2.809670 3.256162 4.465149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985302 0.6992745 0.6227300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2960843190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.972979486688E-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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 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 0.000142959 -0.000001325 0.000680310 2 6 0.000142985 0.000002043 0.000680243 3 6 0.000257186 -0.000032668 -0.000131364 4 6 0.000383356 0.000010932 -0.001039662 5 6 0.000383300 -0.000011930 -0.001039416 6 6 0.000257124 0.000032566 -0.000131044 7 6 0.000149089 -0.000101619 0.001143133 8 6 0.000149098 0.000102815 0.001143207 9 1 0.000021052 -0.000002798 -0.000012148 10 1 0.000030005 -0.000003953 -0.000151020 11 1 0.000030003 0.000003802 -0.000150983 12 1 0.000021043 0.000002788 -0.000012098 13 1 0.000024345 -0.000071786 0.000133647 14 1 0.000024336 0.000071939 0.000133606 15 16 -0.000598297 0.000000044 0.000173734 16 8 -0.002304079 -0.000000332 -0.000100844 17 8 0.000842960 -0.000000648 -0.001609659 18 1 0.000021761 0.000044604 0.000145145 19 1 0.000021772 -0.000044474 0.000145216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304079 RMS 0.000520143 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 = 0.007024194 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43086 # 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 0.714259 -0.711432 -0.286756 2 6 0 0.714234 0.711171 -0.287455 3 6 0 1.905998 1.411345 -0.131612 4 6 0 3.101623 0.697546 0.045179 5 6 0 3.101650 -0.697395 0.045855 6 6 0 1.906050 -1.411410 -0.130237 7 6 0 -0.641848 -1.330425 -0.365039 8 6 0 -0.641894 1.330038 -0.366365 9 1 0 1.912515 2.499593 -0.129157 10 1 0 4.034165 1.242101 0.189359 11 1 0 4.034213 -1.241774 0.190559 12 1 0 1.912607 -2.499655 -0.126723 13 1 0 -0.872012 -1.699807 -1.383875 14 1 0 -0.872065 1.698391 -1.385573 15 16 0 -1.714249 0.000043 0.146396 16 8 0 -1.816941 0.000764 1.587928 17 8 0 -2.926303 -0.000374 -0.640840 18 1 0 -0.731153 -2.228821 0.276019 19 1 0 -0.731236 2.229073 0.273792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422604 0.000000 3 C 2.439364 1.390982 0.000000 4 C 2.791936 2.410489 1.403669 0.000000 5 C 2.410489 2.791936 2.430609 1.394940 0.000000 6 C 1.390982 2.439364 2.822756 2.430609 1.403669 7 C 1.492752 2.452161 3.750108 4.277209 3.818813 8 C 2.452161 1.492752 2.559975 3.818814 4.277211 9 H 3.430939 2.158562 1.088270 2.166044 3.415465 10 H 3.881334 3.395759 2.158880 1.089478 2.156808 11 H 3.395759 3.881334 3.416451 2.156808 1.089478 12 H 2.158562 3.430939 3.911009 3.415465 2.166044 13 H 2.167213 3.087253 4.354856 4.855850 4.340386 14 H 3.087244 2.167212 3.061445 4.340385 4.855840 15 S 2.567386 2.567383 3.895542 4.867173 4.867176 16 O 3.229340 3.229333 4.336684 5.201717 5.201726 17 O 3.726215 3.726217 5.059980 6.106850 6.106849 18 H 2.169886 3.324185 4.513484 4.827741 4.133839 19 H 3.324190 2.169887 2.790705 4.133842 4.827751 6 7 8 9 10 6 C 0.000000 7 C 2.559975 0.000000 8 C 3.750109 2.660464 0.000000 9 H 3.911009 4.609713 2.819421 0.000000 10 H 3.416451 5.365663 4.709787 2.486793 0.000000 11 H 2.158880 4.709786 5.365665 4.312963 2.483875 12 H 1.088270 2.819421 4.609714 4.999249 4.312963 13 H 3.061439 1.107901 3.204410 5.192579 5.932998 14 H 4.354843 3.204406 1.107902 3.158226 5.172978 15 S 3.895547 1.783748 1.783747 4.413286 5.881226 16 O 4.336703 2.639506 2.639502 4.806389 6.142667 17 O 5.059978 2.657789 2.657792 5.470450 7.119066 18 H 2.790707 1.107270 3.617473 5.432408 5.896021 19 H 4.513495 3.617475 1.107270 2.687931 4.867268 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172976 3.158211 0.000000 14 H 5.932986 5.192562 3.398199 0.000000 15 S 5.881230 4.413295 2.437331 2.437332 0.000000 16 O 6.142682 4.806418 3.551964 3.551962 1.445186 17 O 7.119065 5.470446 2.767722 2.767729 1.445274 18 H 4.867266 2.687940 1.747841 4.266585 2.439491 19 H 5.896034 5.432420 4.266589 1.747841 2.439491 16 17 18 19 16 O 0.000000 17 O 2.489597 0.000000 18 H 2.805547 3.259646 0.000000 19 H 2.805542 3.259648 4.457895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003659 0.6979629 0.6214575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2217362931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975619502007E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-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=2.47D-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 0.000137192 -0.000001812 0.000651595 2 6 0.000137214 0.000002497 0.000651539 3 6 0.000241318 -0.000031923 -0.000128638 4 6 0.000354864 0.000010859 -0.000999495 5 6 0.000354816 -0.000011822 -0.000999283 6 6 0.000241267 0.000031820 -0.000128365 7 6 0.000142671 -0.000097280 0.001107126 8 6 0.000142678 0.000098431 0.001107181 9 1 0.000019721 -0.000002739 -0.000011870 10 1 0.000026842 -0.000003918 -0.000144954 11 1 0.000026840 0.000003772 -0.000144923 12 1 0.000019714 0.000002729 -0.000011827 13 1 0.000023221 -0.000069082 0.000131070 14 1 0.000023213 0.000069231 0.000131029 15 16 -0.000562111 0.000000048 0.000168316 16 8 -0.002212420 -0.000000305 -0.000119772 17 8 0.000840694 -0.000000631 -0.001538860 18 1 0.000021128 0.000044806 0.000140033 19 1 0.000021138 -0.000044680 0.000140099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212420 RMS 0.000500198 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 = 0.007375203 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67515 # 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 0.715474 -0.711345 -0.280160 2 6 0 0.715449 0.711091 -0.280860 3 6 0 1.908366 1.411221 -0.132943 4 6 0 3.105280 0.697557 0.035041 5 6 0 3.105306 -0.697416 0.035719 6 6 0 1.908417 -1.411287 -0.131565 7 6 0 -0.640311 -1.331349 -0.353743 8 6 0 -0.640358 1.330974 -0.355068 9 1 0 1.914849 2.499477 -0.130613 10 1 0 4.038888 1.242124 0.172083 11 1 0 4.038934 -1.241815 0.173287 12 1 0 1.914940 -2.499540 -0.128173 13 1 0 -0.869580 -1.708954 -1.369888 14 1 0 -0.869634 1.707555 -1.371592 15 16 0 -1.716219 0.000044 0.146978 16 8 0 -1.833821 0.000762 1.587388 17 8 0 -2.920162 -0.000379 -0.652795 18 1 0 -0.728671 -2.225061 0.294171 19 1 0 -0.728753 2.225330 0.291951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422437 0.000000 3 C 2.439252 1.391083 0.000000 4 C 2.792048 2.410657 1.403616 0.000000 5 C 2.410657 2.792048 2.430527 1.394973 0.000000 6 C 1.391083 2.439252 2.822508 2.430527 1.403616 7 C 1.492640 2.452542 3.750493 4.277507 3.818796 8 C 2.452542 1.492640 2.559643 3.818796 4.277508 9 H 3.430779 2.158578 1.088278 2.165984 3.415403 10 H 3.881449 3.395939 2.158879 1.089476 2.156846 11 H 3.395939 3.881449 3.416386 2.156846 1.089476 12 H 2.158578 3.430779 3.910770 3.415403 2.165984 13 H 2.166824 3.091103 4.356892 4.854342 4.335742 14 H 3.091095 2.166823 3.056035 4.335741 4.854333 15 S 2.569368 2.569366 3.899665 4.872977 4.872979 16 O 3.239404 3.239398 4.353492 5.223985 5.223993 17 O 3.723195 3.723197 5.057425 6.104604 6.104603 18 H 2.169504 3.322218 4.512088 4.827839 4.135200 19 H 3.322223 2.169505 2.792437 4.135203 4.827847 6 7 8 9 10 6 C 0.000000 7 C 2.559643 0.000000 8 C 3.750494 2.662324 0.000000 9 H 3.910770 4.610191 2.818663 0.000000 10 H 3.416386 5.366020 4.709684 2.486786 0.000000 11 H 2.158879 4.709684 5.366021 4.312930 2.483939 12 H 1.088278 2.818663 4.610192 4.999018 4.312930 13 H 3.056030 1.108017 3.213031 5.196128 5.931239 14 H 4.356880 3.213027 1.108017 3.149684 5.166541 15 S 3.899670 1.783509 1.783509 4.416885 5.887669 16 O 4.353508 2.639503 2.639499 4.821580 6.167072 17 O 5.057423 2.656809 2.656812 5.468024 7.117065 18 H 2.792439 1.107393 3.615895 5.430461 5.896261 19 H 4.512097 3.615897 1.107393 2.691161 4.869442 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166539 3.149672 0.000000 14 H 5.931229 5.196113 3.416510 0.000000 15 S 5.887673 4.416892 2.436874 2.436874 0.000000 16 O 6.167085 4.821604 3.549418 3.549417 1.445203 17 O 7.117064 5.468020 2.763755 2.763761 1.445378 18 H 4.869440 2.691169 1.747945 4.273184 2.438854 19 H 5.896272 5.430471 4.273188 1.747945 2.438853 16 17 18 19 16 O 0.000000 17 O 2.489690 0.000000 18 H 2.801438 3.263218 0.000000 19 H 2.801435 3.263219 4.450392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021249 0.6966903 0.6202231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1494937692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.978159203944E-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=3.93D-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=1.45D-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= 39 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 0.000131496 -0.000002299 0.000623639 2 6 0.000131512 0.000002950 0.000623588 3 6 0.000226029 -0.000031191 -0.000125771 4 6 0.000327720 0.000010779 -0.000960106 5 6 0.000327680 -0.000011706 -0.000959920 6 6 0.000225988 0.000031087 -0.000125541 7 6 0.000136363 -0.000092963 0.001071264 8 6 0.000136368 0.000094071 0.001071302 9 1 0.000018441 -0.000002680 -0.000011579 10 1 0.000023842 -0.000003883 -0.000139022 11 1 0.000023842 0.000003743 -0.000138995 12 1 0.000018435 0.000002670 -0.000011542 13 1 0.000022146 -0.000066356 0.000128457 14 1 0.000022139 0.000066497 0.000128417 15 16 -0.000527492 0.000000051 0.000162841 16 8 -0.002122295 -0.000000282 -0.000137375 17 8 0.000836794 -0.000000612 -0.001469528 18 1 0.000020490 0.000044964 0.000134904 19 1 0.000020499 -0.000044841 0.000134967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122295 RMS 0.000480655 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 = 0.007750454 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.91944 # 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 0.716680 -0.711260 -0.273595 2 6 0 0.716655 0.711012 -0.274295 3 6 0 1.910669 1.411098 -0.134295 4 6 0 3.108799 0.697569 0.024915 5 6 0 3.108825 -0.697437 0.025594 6 6 0 1.910720 -1.411165 -0.132915 7 6 0 -0.638780 -1.332263 -0.342377 8 6 0 -0.638826 1.331900 -0.343702 9 1 0 1.917115 2.499364 -0.132089 10 1 0 4.043414 1.242147 0.154850 11 1 0 4.043460 -1.241854 0.156058 12 1 0 1.917205 -2.499428 -0.129645 13 1 0 -0.867193 -1.718157 -1.355720 14 1 0 -0.867248 1.716774 -1.357431 15 16 0 -1.718129 0.000044 0.147562 16 8 0 -1.850664 0.000760 1.586695 17 8 0 -2.913814 -0.000384 -0.664686 18 1 0 -0.726174 -2.221174 0.312443 19 1 0 -0.726255 2.221461 0.310229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422272 0.000000 3 C 2.439143 1.391184 0.000000 4 C 2.792157 2.410822 1.403563 0.000000 5 C 2.410822 2.792157 2.430445 1.395006 0.000000 6 C 1.391184 2.439143 2.822264 2.430445 1.403563 7 C 1.492530 2.452919 3.750869 4.277788 3.818762 8 C 2.452919 1.492530 2.559307 3.818763 4.277789 9 H 3.430622 2.158594 1.088286 2.165924 3.415344 10 H 3.881562 3.396115 2.158877 1.089474 2.156884 11 H 3.396115 3.881562 3.416322 2.156884 1.089474 12 H 2.158594 3.430622 3.910534 3.415344 2.165924 13 H 2.166446 3.094983 4.358972 4.852875 4.331122 14 H 3.094976 2.166446 3.050627 4.331121 4.852868 15 S 2.571307 2.571306 3.903677 4.878609 4.878611 16 O 3.249447 3.249441 4.370182 5.246044 5.246050 17 O 3.720051 3.720052 5.054625 6.102012 6.102011 18 H 2.169126 3.320201 4.510645 4.827914 4.136577 19 H 3.320205 2.169127 2.794219 4.136580 4.827921 6 7 8 9 10 6 C 0.000000 7 C 2.559306 0.000000 8 C 3.750870 2.664164 0.000000 9 H 3.910534 4.610660 2.817905 0.000000 10 H 3.416322 5.366354 4.709563 2.486780 0.000000 11 H 2.158877 4.709562 5.366355 4.312897 2.484001 12 H 1.088286 2.817905 4.610660 4.998792 4.312897 13 H 3.050622 1.108130 3.221674 5.199724 5.929526 14 H 4.358962 3.221671 1.108130 3.141113 5.160123 15 S 3.903681 1.783277 1.783277 4.420386 5.893917 16 O 4.370195 2.639495 2.639492 4.836672 6.191234 17 O 5.054623 2.655855 2.655857 5.465370 7.114671 18 H 2.794220 1.107515 3.614207 5.428449 5.896473 19 H 4.510653 3.614208 1.107515 2.694491 4.871647 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160121 3.141101 0.000000 14 H 5.929517 5.199711 3.434932 0.000000 15 S 5.893920 4.420391 2.436425 2.436425 0.000000 16 O 6.191245 4.836693 3.546787 3.546786 1.445223 17 O 7.114669 5.465367 2.759879 2.759884 1.445478 18 H 4.871645 2.694498 1.748050 4.279698 2.438231 19 H 5.896482 5.428458 4.279701 1.748050 2.438231 16 17 18 19 16 O 0.000000 17 O 2.489780 0.000000 18 H 2.797354 3.266873 0.000000 19 H 2.797351 3.266874 4.442636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038092 0.6954566 0.6190266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0793590154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.980600500187E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=8.75D-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= 39 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 0.000125874 -0.000002786 0.000596424 2 6 0.000125889 0.000003406 0.000596380 3 6 0.000211318 -0.000030473 -0.000122778 4 6 0.000301889 0.000010691 -0.000921486 5 6 0.000301857 -0.000011582 -0.000921329 6 6 0.000211285 0.000030369 -0.000122584 7 6 0.000130167 -0.000088680 0.001035567 8 6 0.000130171 0.000089745 0.001035590 9 1 0.000017212 -0.000002623 -0.000011277 10 1 0.000021002 -0.000003848 -0.000133222 11 1 0.000021002 0.000003714 -0.000133200 12 1 0.000017207 0.000002613 -0.000011246 13 1 0.000021120 -0.000063608 0.000125812 14 1 0.000021114 0.000063746 0.000125771 15 16 -0.000494404 0.000000053 0.000157329 16 8 -0.002033730 -0.000000262 -0.000153666 17 8 0.000831321 -0.000000593 -0.001401677 18 1 0.000019849 0.000045074 0.000129765 19 1 0.000019857 -0.000044956 0.000129826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033730 RMS 0.000461511 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 = 0.008151977 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16373 # 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 0.717875 -0.711175 -0.267060 2 6 0 0.717850 0.710934 -0.267760 3 6 0 1.912907 1.410978 -0.135668 4 6 0 3.112181 0.697581 0.014799 5 6 0 3.112207 -0.697459 0.015480 6 6 0 1.912957 -1.411047 -0.134285 7 6 0 -0.637253 -1.333166 -0.330943 8 6 0 -0.637300 1.332814 -0.332268 9 1 0 1.919314 2.499252 -0.133585 10 1 0 4.047745 1.242168 0.137659 11 1 0 4.047790 -1.241892 0.138870 12 1 0 1.919404 -2.499317 -0.131136 13 1 0 -0.864851 -1.727411 -1.341372 14 1 0 -0.864907 1.726044 -1.343091 15 16 0 -1.719981 0.000044 0.148148 16 8 0 -1.867467 0.000758 1.585848 17 8 0 -2.907258 -0.000389 -0.676509 18 1 0 -0.723662 -2.217158 0.330831 19 1 0 -0.723742 2.217463 0.328624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422109 0.000000 3 C 2.439037 1.391284 0.000000 4 C 2.792265 2.410984 1.403509 0.000000 5 C 2.410984 2.792265 2.430365 1.395040 0.000000 6 C 1.391284 2.439037 2.822025 2.430365 1.403509 7 C 1.492423 2.453292 3.751236 4.278052 3.818715 8 C 2.453292 1.492423 2.558967 3.818715 4.278053 9 H 3.430468 2.158611 1.088294 2.165864 3.415285 10 H 3.881672 3.396288 2.158874 1.089472 2.156922 11 H 3.396288 3.881673 3.416258 2.156922 1.089472 12 H 2.158611 3.430468 3.910303 3.415285 2.165864 13 H 2.166080 3.098889 4.361095 4.851451 4.326527 14 H 3.098883 2.166080 3.045223 4.326527 4.851445 15 S 2.573203 2.573201 3.907577 4.884070 4.884071 16 O 3.259464 3.259459 4.386748 5.267889 5.267894 17 O 3.716780 3.716781 5.051579 6.099076 6.099075 18 H 2.168752 3.318131 4.509156 4.827968 4.137973 19 H 3.318135 2.168753 2.796051 4.137975 4.827974 6 7 8 9 10 6 C 0.000000 7 C 2.558967 0.000000 8 C 3.751237 2.665980 0.000000 9 H 3.910303 4.611118 2.817149 0.000000 10 H 3.416258 5.366669 4.709426 2.486775 0.000000 11 H 2.158874 4.709425 5.366670 4.312864 2.484061 12 H 1.088294 2.817149 4.611119 4.998569 4.312864 13 H 3.045219 1.108240 3.230333 5.203365 5.927861 14 H 4.361086 3.230330 1.108241 3.132514 5.153727 15 S 3.907580 1.783053 1.783052 4.423786 5.899970 16 O 4.386759 2.639482 2.639480 4.851663 6.215149 17 O 5.051578 2.654926 2.654928 5.462488 7.111883 18 H 2.796052 1.107635 3.612404 5.426374 5.896658 19 H 4.509163 3.612406 1.107635 2.697923 4.873885 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153725 3.132504 0.000000 14 H 5.927853 5.203354 3.453456 0.000000 15 S 5.899973 4.423791 2.435985 2.435985 0.000000 16 O 6.215158 4.851680 3.544069 3.544068 1.445245 17 O 7.111882 5.462485 2.756099 2.756103 1.445575 18 H 4.873884 2.697929 1.748156 4.286118 2.437624 19 H 5.896666 5.426381 4.286121 1.748156 2.437624 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 2.793298 3.270611 0.000000 19 H 2.793295 3.270612 4.434622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054202 0.6942616 0.6178678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0113339688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.982945282621E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-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=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 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 0.000120338 -0.000003269 0.000569939 2 6 0.000120351 0.000003859 0.000569903 3 6 0.000197181 -0.000029770 -0.000119669 4 6 0.000277335 0.000010598 -0.000883639 5 6 0.000277309 -0.000011456 -0.000883501 6 6 0.000197155 0.000029667 -0.000119509 7 6 0.000124086 -0.000084437 0.001000055 8 6 0.000124089 0.000085462 0.001000067 9 1 0.000016033 -0.000002567 -0.000010965 10 1 0.000018316 -0.000003814 -0.000127553 11 1 0.000018317 0.000003686 -0.000127535 12 1 0.000016029 0.000002557 -0.000010939 13 1 0.000020140 -0.000060844 0.000123134 14 1 0.000020135 0.000060977 0.000123092 15 16 -0.000462806 0.000000053 0.000151792 16 8 -0.001946757 -0.000000244 -0.000168656 17 8 0.000824332 -0.000000572 -0.001335317 18 1 0.000019205 0.000045137 0.000124621 19 1 0.000019212 -0.000045023 0.000124679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946757 RMS 0.000442763 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 = 0.008579084 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.40802 # 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 0.719058 -0.711092 -0.260554 2 6 0 0.719034 0.710858 -0.261255 3 6 0 1.915077 1.410861 -0.137061 4 6 0 3.115427 0.697593 0.004696 5 6 0 3.115452 -0.697481 0.005378 6 6 0 1.915127 -1.410930 -0.135676 7 6 0 -0.635733 -1.334055 -0.319443 8 6 0 -0.635779 1.333716 -0.320768 9 1 0 1.921445 2.499142 -0.135099 10 1 0 4.051881 1.242189 0.120510 11 1 0 4.051926 -1.241930 0.121724 12 1 0 1.921534 -2.499209 -0.132648 13 1 0 -0.862553 -1.736713 -1.326844 14 1 0 -0.862610 1.735362 -1.328570 15 16 0 -1.721774 0.000044 0.148736 16 8 0 -1.884226 0.000757 1.584846 17 8 0 -2.900497 -0.000394 -0.688262 18 1 0 -0.721137 -2.213012 0.349331 19 1 0 -0.721216 2.213335 0.347130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421949 0.000000 3 C 2.438933 1.391384 0.000000 4 C 2.792370 2.411142 1.403454 0.000000 5 C 2.411142 2.792370 2.430287 1.395075 0.000000 6 C 1.391384 2.438933 2.821791 2.430287 1.403454 7 C 1.492317 2.453660 3.751594 4.278301 3.818654 8 C 2.453660 1.492317 2.558626 3.818654 4.278301 9 H 3.430317 2.158627 1.088302 2.165805 3.415229 10 H 3.881780 3.396458 2.158871 1.089470 2.156960 11 H 3.396458 3.881780 3.416195 2.156960 1.089469 12 H 2.158627 3.430317 3.910077 3.415229 2.165805 13 H 2.165726 3.102821 4.363260 4.850069 4.321960 14 H 3.102816 2.165725 3.039826 4.321960 4.850064 15 S 2.575052 2.575051 3.911364 4.889359 4.889360 16 O 3.269453 3.269449 4.403188 5.289516 5.289521 17 O 3.713383 3.713384 5.048289 6.095795 6.095794 18 H 2.168383 3.316010 4.507622 4.828003 4.139390 19 H 3.316013 2.168384 2.797936 4.139391 4.828008 6 7 8 9 10 6 C 0.000000 7 C 2.558626 0.000000 8 C 3.751594 2.667771 0.000000 9 H 3.910077 4.611566 2.816396 0.000000 10 H 3.416195 5.366965 4.709274 2.486770 0.000000 11 H 2.158871 4.709273 5.366966 4.312832 2.484119 12 H 1.088302 2.816396 4.611567 4.998352 4.312832 13 H 3.039823 1.108349 3.239004 5.207050 5.926243 14 H 4.363252 3.239002 1.108349 3.123891 5.147356 15 S 3.911367 1.782834 1.782834 4.427087 5.905829 16 O 4.403197 2.639465 2.639463 4.866547 6.238814 17 O 5.048287 2.654023 2.654025 5.459377 7.108705 18 H 2.797938 1.107753 3.610484 5.424234 5.896818 19 H 4.507627 3.610485 1.107753 2.701461 4.876160 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147355 3.123883 0.000000 14 H 5.926236 5.207041 3.472075 0.000000 15 S 5.905831 4.427091 2.435553 2.435554 0.000000 16 O 6.238821 4.866562 3.541265 3.541264 1.445270 17 O 7.108704 5.459375 2.752419 2.752422 1.445667 18 H 4.876159 2.701466 1.748262 4.292438 2.437033 19 H 5.896825 5.424240 4.292440 1.748262 2.437033 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 2.789274 3.274430 0.000000 19 H 2.789272 3.274431 4.426347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069599 0.6931053 0.6167466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9454227805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.985195424929E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 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 0.000114893 -0.000003738 0.000544182 2 6 0.000114903 0.000004299 0.000544148 3 6 0.000183609 -0.000029082 -0.000116458 4 6 0.000254023 0.000010497 -0.000846560 5 6 0.000254002 -0.000011320 -0.000846443 6 6 0.000183589 0.000028980 -0.000116329 7 6 0.000118147 -0.000080288 0.000964746 8 6 0.000118149 0.000081272 0.000964747 9 1 0.000014906 -0.000002509 -0.000010644 10 1 0.000015780 -0.000003781 -0.000122011 11 1 0.000015781 0.000003658 -0.000121997 12 1 0.000014903 0.000002500 -0.000010622 13 1 0.000019204 -0.000058057 0.000120397 14 1 0.000019200 0.000058186 0.000120356 15 16 -0.000432668 0.000000053 0.000146229 16 8 -0.001861409 -0.000000229 -0.000182300 17 8 0.000815866 -0.000000551 -0.001270473 18 1 0.000018557 0.000045150 0.000119489 19 1 0.000018564 -0.000045039 0.000119545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861409 RMS 0.000424407 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 = 0.009030984 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.65231 # 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 0.720230 -0.711009 -0.254077 2 6 0 0.720206 0.710782 -0.254778 3 6 0 1.917181 1.410746 -0.138473 4 6 0 3.118535 0.697606 -0.005395 5 6 0 3.118560 -0.697504 -0.004712 6 6 0 1.917230 -1.410816 -0.137087 7 6 0 -0.634218 -1.334931 -0.307878 8 6 0 -0.634264 1.334603 -0.309203 9 1 0 1.923507 2.499035 -0.136632 10 1 0 4.055824 1.242209 0.103404 11 1 0 4.055868 -1.241966 0.104619 12 1 0 1.923596 -2.499103 -0.134177 13 1 0 -0.860299 -1.746056 -1.312137 14 1 0 -0.860357 1.744721 -1.313871 15 16 0 -1.723508 0.000044 0.149324 16 8 0 -1.900939 0.000755 1.583689 17 8 0 -2.893532 -0.000399 -0.699942 18 1 0 -0.718599 -2.208734 0.367936 19 1 0 -0.718678 2.209074 0.365741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421792 0.000000 3 C 2.438832 1.391483 0.000000 4 C 2.792473 2.411296 1.403400 0.000000 5 C 2.411296 2.792473 2.430210 1.395109 0.000000 6 C 1.391483 2.438832 2.821562 2.430210 1.403400 7 C 1.492214 2.454022 3.751943 4.278534 3.818581 8 C 2.454022 1.492214 2.558284 3.818582 4.278535 9 H 3.430168 2.158644 1.088309 2.165748 3.415174 10 H 3.881886 3.396624 2.158866 1.089468 2.156997 11 H 3.396624 3.881886 3.416132 2.156997 1.089468 12 H 2.158644 3.430168 3.909856 3.415174 2.165748 13 H 2.165384 3.106776 4.365465 4.848730 4.317423 14 H 3.106772 2.165383 3.034438 4.317423 4.848725 15 S 2.576856 2.576855 3.915037 4.894477 4.894478 16 O 3.279408 3.279405 4.419497 5.310923 5.310927 17 O 3.709857 3.709858 5.044753 6.092171 6.092171 18 H 2.168019 3.313835 4.506042 4.828021 4.140830 19 H 3.313838 2.168020 2.799877 4.140831 4.828025 6 7 8 9 10 6 C 0.000000 7 C 2.558284 0.000000 8 C 3.751943 2.669535 0.000000 9 H 3.909856 4.612004 2.815649 0.000000 10 H 3.416132 5.367242 4.709109 2.486766 0.000000 11 H 2.158866 4.709108 5.367243 4.312801 2.484175 12 H 1.088309 2.815648 4.612004 4.998139 4.312801 13 H 3.034436 1.108455 3.247681 5.210777 5.924673 14 H 4.365459 3.247679 1.108455 3.115250 5.141013 15 S 3.915039 1.782623 1.782623 4.430287 5.911493 16 O 4.419504 2.639444 2.639442 4.881321 6.262226 17 O 5.044751 2.653147 2.653149 5.456038 7.105137 18 H 2.799878 1.107870 3.608444 5.422029 5.896956 19 H 4.506047 3.608445 1.107870 2.705106 4.878475 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.141012 3.115243 0.000000 14 H 5.924667 5.210769 3.490778 0.000000 15 S 5.911495 4.430290 2.435131 2.435132 0.000000 16 O 6.262232 4.881333 3.538373 3.538373 1.445298 17 O 7.105137 5.456036 2.748843 2.748846 1.445756 18 H 4.878474 2.705111 1.748369 4.298648 2.436459 19 H 5.896962 5.422035 4.298650 1.748369 2.436459 16 17 18 19 16 O 0.000000 17 O 2.490023 0.000000 18 H 2.785287 3.278329 0.000000 19 H 2.785285 3.278329 4.417809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084297 0.6919874 0.6156628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8816218398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.987352778411E-01 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=1.41D-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=9.02D-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=3.93D-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= 37 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 0.000109554 -0.000004222 0.000519120 2 6 0.000109562 0.000004755 0.000519093 3 6 0.000170603 -0.000028412 -0.000113148 4 6 0.000231921 0.000010393 -0.000810237 5 6 0.000231904 -0.000011183 -0.000810138 6 6 0.000170587 0.000028312 -0.000113042 7 6 0.000112295 -0.000076146 0.000929657 8 6 0.000112297 0.000077091 0.000929650 9 1 0.000013826 -0.000002457 -0.000010317 10 1 0.000013387 -0.000003748 -0.000116600 11 1 0.000013388 0.000003631 -0.000116588 12 1 0.000013824 0.000002447 -0.000010299 13 1 0.000018312 -0.000055274 0.000117654 14 1 0.000018308 0.000055397 0.000117613 15 16 -0.000403941 0.000000054 0.000140691 16 8 -0.001777672 -0.000000216 -0.000194742 17 8 0.000806018 -0.000000530 -0.001207118 18 1 0.000017910 0.000045111 0.000114349 19 1 0.000017916 -0.000045005 0.000114402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777672 RMS 0.000406435 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 = 0.009523803 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.89660 # 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 0.721390 -0.710929 -0.247628 2 6 0 0.721365 0.710708 -0.248330 3 6 0 1.919216 1.410633 -0.139904 4 6 0 3.121507 0.697618 -0.015474 5 6 0 3.121532 -0.697526 -0.014789 6 6 0 1.919266 -1.410705 -0.138516 7 6 0 -0.632709 -1.335792 -0.296250 8 6 0 -0.632755 1.335476 -0.297575 9 1 0 1.925500 2.498930 -0.138182 10 1 0 4.059575 1.242227 0.086339 11 1 0 4.059619 -1.242002 0.087557 12 1 0 1.925588 -2.499000 -0.135725 13 1 0 -0.858088 -1.755438 -1.297251 14 1 0 -0.858146 1.754119 -1.298993 15 16 0 -1.725182 0.000045 0.149913 16 8 0 -1.917602 0.000753 1.582374 17 8 0 -2.886362 -0.000404 -0.711548 18 1 0 -0.716050 -2.204321 0.386641 19 1 0 -0.716129 2.204680 0.384453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421637 0.000000 3 C 2.438733 1.391582 0.000000 4 C 2.792573 2.411447 1.403345 0.000000 5 C 2.411447 2.792573 2.430134 1.395144 0.000000 6 C 1.391582 2.438733 2.821339 2.430134 1.403345 7 C 1.492113 2.454379 3.752282 4.278754 3.818498 8 C 2.454379 1.492113 2.557942 3.818499 4.278754 9 H 3.430023 2.158660 1.088317 2.165691 3.415121 10 H 3.881988 3.396787 2.158861 1.089466 2.157034 11 H 3.396787 3.881988 3.416070 2.157034 1.089466 12 H 2.158660 3.430023 3.909641 3.415121 2.165691 13 H 2.165054 3.110753 4.367708 4.847434 4.312918 14 H 3.110749 2.165053 3.029061 4.312918 4.847430 15 S 2.578611 2.578610 3.918596 4.899424 4.899425 16 O 3.289328 3.289325 4.435671 5.332106 5.332110 17 O 3.706202 3.706203 5.040970 6.088205 6.088205 18 H 2.167661 3.311608 4.504417 4.828022 4.142296 19 H 3.311610 2.167661 2.801875 4.142297 4.828026 6 7 8 9 10 6 C 0.000000 7 C 2.557942 0.000000 8 C 3.752282 2.671268 0.000000 9 H 3.909641 4.612431 2.814908 0.000000 10 H 3.416070 5.367503 4.708933 2.486762 0.000000 11 H 2.158861 4.708932 5.367503 4.312771 2.484229 12 H 1.088317 2.814908 4.612431 4.997931 4.312771 13 H 3.029059 1.108558 3.256359 5.214542 5.923152 14 H 4.367703 3.256357 1.108558 3.106592 5.134701 15 S 3.918597 1.782419 1.782419 4.433386 5.916965 16 O 4.435677 2.639419 2.639417 4.895982 6.285381 17 O 5.040969 2.652298 2.652299 5.452471 7.101182 18 H 2.801875 1.107985 3.606280 5.419761 5.897073 19 H 4.504421 3.606281 1.107985 2.708862 4.880833 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134701 3.106587 0.000000 14 H 5.923147 5.214536 3.509557 0.000000 15 S 5.916966 4.433389 2.434719 2.434719 0.000000 16 O 6.285386 4.895992 3.535395 3.535395 1.445327 17 O 7.101181 5.452469 2.745375 2.745378 1.445840 18 H 4.880832 2.708866 1.748475 4.304742 2.435902 19 H 5.897078 5.419766 4.304743 1.748475 2.435902 16 17 18 19 16 O 0.000000 17 O 2.490096 0.000000 18 H 2.781341 3.282305 0.000000 19 H 2.781339 3.282305 4.409002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098315 0.6909079 0.6146162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8199347525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.989419162161E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-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= 37 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 0.000104319 -0.000004694 0.000494749 2 6 0.000104327 0.000005201 0.000494724 3 6 0.000158147 -0.000027760 -0.000109749 4 6 0.000210991 0.000010286 -0.000774669 5 6 0.000210978 -0.000011041 -0.000774585 6 6 0.000158136 0.000027661 -0.000109666 7 6 0.000106574 -0.000072076 0.000894803 8 6 0.000106575 0.000072982 0.000894788 9 1 0.000012794 -0.000002404 -0.000009983 10 1 0.000011133 -0.000003716 -0.000111315 11 1 0.000011134 0.000003604 -0.000111306 12 1 0.000012792 0.000002395 -0.000009968 13 1 0.000017464 -0.000052482 0.000114882 14 1 0.000017460 0.000052602 0.000114842 15 16 -0.000376591 0.000000054 0.000135172 16 8 -0.001695576 -0.000000205 -0.000205936 17 8 0.000794814 -0.000000508 -0.001145268 18 1 0.000017263 0.000045023 0.000109217 19 1 0.000017267 -0.000044921 0.000109269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695576 RMS 0.000388843 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 = 0.010053535 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.14089 # 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 0.722535 -0.710850 -0.241207 2 6 0 0.722511 0.710635 -0.241909 3 6 0 1.921183 1.410524 -0.141352 4 6 0 3.124343 0.697631 -0.025540 5 6 0 3.124368 -0.697548 -0.024854 6 6 0 1.921232 -1.410597 -0.139964 7 6 0 -0.631207 -1.336637 -0.284561 8 6 0 -0.631253 1.336332 -0.285886 9 1 0 1.927423 2.498828 -0.139749 10 1 0 4.063134 1.242245 0.069318 11 1 0 4.063178 -1.242036 0.070537 12 1 0 1.927511 -2.498899 -0.137289 13 1 0 -0.855919 -1.764852 -1.282188 14 1 0 -0.855978 1.763549 -1.283938 15 16 0 -1.726798 0.000045 0.150503 16 8 0 -1.934211 0.000751 1.580902 17 8 0 -2.878989 -0.000409 -0.723077 18 1 0 -0.713491 -2.199774 0.405442 19 1 0 -0.713569 2.200151 0.403259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421485 0.000000 3 C 2.438637 1.391679 0.000000 4 C 2.792671 2.411594 1.403291 0.000000 5 C 2.411594 2.792671 2.430061 1.395179 0.000000 6 C 1.391679 2.438637 2.821121 2.430061 1.403291 7 C 1.492015 2.454729 3.752612 4.278960 3.818406 8 C 2.454729 1.492015 2.557601 3.818406 4.278960 9 H 3.429881 2.158677 1.088324 2.165635 3.415070 10 H 3.882088 3.396945 2.158855 1.089464 2.157070 11 H 3.396945 3.882088 3.416009 2.157070 1.089464 12 H 2.158677 3.429881 3.909430 3.415070 2.165635 13 H 2.164736 3.114749 4.369990 4.846182 4.308446 14 H 3.114746 2.164735 3.023698 4.308446 4.846178 15 S 2.580318 2.580317 3.922039 4.904201 4.904201 16 O 3.299206 3.299204 4.451706 5.353062 5.353065 17 O 3.702418 3.702419 5.036941 6.083898 6.083897 18 H 2.167308 3.309327 4.502748 4.828009 4.143790 19 H 3.309329 2.167308 2.803931 4.143791 4.828012 6 7 8 9 10 6 C 0.000000 7 C 2.557601 0.000000 8 C 3.752612 2.672969 0.000000 9 H 3.909430 4.612846 2.814175 0.000000 10 H 3.416009 5.367747 4.708747 2.486759 0.000000 11 H 2.158855 4.708747 5.367747 4.312741 2.484282 12 H 1.088324 2.814175 4.612847 4.997728 4.312741 13 H 3.023696 1.108659 3.265032 5.218346 5.921679 14 H 4.369986 3.265031 1.108659 3.097923 5.128423 15 S 3.922040 1.782222 1.782222 4.436383 5.922243 16 O 4.451711 2.639390 2.639389 4.910525 6.308277 17 O 5.036940 2.651475 2.651476 5.448675 7.096841 18 H 2.803932 1.108097 3.603990 5.417428 5.897171 19 H 4.502751 3.603990 1.108097 2.712730 4.883236 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128423 3.097919 0.000000 14 H 5.921676 5.218341 3.528401 0.000000 15 S 5.922244 4.436385 2.434316 2.434316 0.000000 16 O 6.308281 4.910533 3.532330 3.532330 1.445360 17 O 7.096840 5.448673 2.742020 2.742022 1.445921 18 H 4.883236 2.712734 1.748582 4.310712 2.435362 19 H 5.897175 5.417432 4.310713 1.748582 2.435362 16 17 18 19 16 O 0.000000 17 O 2.490166 0.000000 18 H 2.777441 3.286357 0.000000 19 H 2.777439 3.286357 4.399925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111669 0.6898666 0.6136067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7603621632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991396384973E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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= 37 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 0.000099200 -0.000005161 0.000471053 2 6 0.000099205 0.000005642 0.000471030 3 6 0.000146238 -0.000027125 -0.000106271 4 6 0.000191202 0.000010173 -0.000739848 5 6 0.000191192 -0.000010895 -0.000739777 6 6 0.000146229 0.000027028 -0.000106207 7 6 0.000100977 -0.000068079 0.000860194 8 6 0.000100977 0.000068947 0.000860174 9 1 0.000011809 -0.000002354 -0.000009643 10 1 0.000009013 -0.000003685 -0.000106153 11 1 0.000009014 0.000003579 -0.000106146 12 1 0.000011808 0.000002345 -0.000009632 13 1 0.000016655 -0.000049690 0.000112081 14 1 0.000016653 0.000049805 0.000112042 15 16 -0.000350593 0.000000053 0.000129687 16 8 -0.001615126 -0.000000195 -0.000215912 17 8 0.000782315 -0.000000485 -0.001084917 18 1 0.000016615 0.000044883 0.000104098 19 1 0.000016619 -0.000044785 0.000104149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615126 RMS 0.000371626 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 = 0.010623772 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.38518 # 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 0.723667 -0.710772 -0.234814 2 6 0 0.723642 0.710565 -0.235515 3 6 0 1.923080 1.410417 -0.142819 4 6 0 3.127044 0.697643 -0.035592 5 6 0 3.127068 -0.697571 -0.034906 6 6 0 1.923129 -1.410492 -0.141429 7 6 0 -0.629712 -1.337464 -0.272811 8 6 0 -0.629758 1.337171 -0.274136 9 1 0 1.929276 2.498729 -0.141331 10 1 0 4.066504 1.242262 0.052338 11 1 0 4.066548 -1.242070 0.053559 12 1 0 1.929363 -2.498801 -0.138869 13 1 0 -0.853791 -1.774295 -1.266948 14 1 0 -0.853851 1.773008 -1.268707 15 16 0 -1.728354 0.000045 0.151092 16 8 0 -1.950765 0.000750 1.579271 17 8 0 -2.871413 -0.000414 -0.734528 18 1 0 -0.710923 -2.195090 0.424332 19 1 0 -0.711000 2.195485 0.422155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421337 0.000000 3 C 2.438545 1.391775 0.000000 4 C 2.792766 2.411737 1.403236 0.000000 5 C 2.411737 2.792766 2.429989 1.395214 0.000000 6 C 1.391775 2.438545 2.820909 2.429989 1.403236 7 C 1.491919 2.455072 3.752932 4.279153 3.818306 8 C 2.455072 1.491919 2.557263 3.818306 4.279153 9 H 3.429742 2.158693 1.088331 2.165580 3.415020 10 H 3.882185 3.397100 2.158849 1.089462 2.157105 11 H 3.397100 3.882185 3.415949 2.157105 1.089462 12 H 2.158693 3.429742 3.909225 3.415020 2.165580 13 H 2.164430 3.118762 4.372307 4.844973 4.304010 14 H 3.118760 2.164430 3.018351 4.304010 4.844970 15 S 2.581974 2.581974 3.925366 4.908806 4.908807 16 O 3.309041 3.309040 4.467598 5.373787 5.373789 17 O 3.698503 3.698504 5.032666 6.079250 6.079249 18 H 2.166961 3.306993 4.501034 4.827983 4.145315 19 H 3.306994 2.166961 2.806048 4.145316 4.827986 6 7 8 9 10 6 C 0.000000 7 C 2.557263 0.000000 8 C 3.752932 2.674635 0.000000 9 H 3.909225 4.613251 2.813452 0.000000 10 H 3.415949 5.367975 4.708553 2.486757 0.000000 11 H 2.158849 4.708553 5.367975 4.312712 2.484332 12 H 1.088331 2.813452 4.613251 4.997531 4.312712 13 H 3.018349 1.108757 3.273696 5.222185 5.920257 14 H 4.372304 3.273695 1.108757 3.089247 5.122182 15 S 3.925367 1.782032 1.782032 4.439278 5.927330 16 O 4.467602 2.639357 2.639356 4.924946 6.330909 17 O 5.032665 2.650680 2.650681 5.444650 7.092115 18 H 2.806049 1.108208 3.601571 5.415031 5.897252 19 H 4.501037 3.601571 1.108208 2.716714 4.885688 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122181 3.089243 0.000000 14 H 5.920253 5.222180 3.547303 0.000000 15 S 5.927330 4.439280 2.433923 2.433923 0.000000 16 O 6.330912 4.924953 3.529179 3.529178 1.445394 17 O 7.092115 5.444649 2.738781 2.738783 1.445997 18 H 4.885688 2.716716 1.748687 4.316550 2.434839 19 H 5.897255 5.415034 4.316551 1.748687 2.434839 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 2.773591 3.290482 0.000000 19 H 2.773590 3.290482 4.390575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124375 0.6888634 0.6126341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7029042399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993286216145E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-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=1.42D-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 0.000094197 -0.000005618 0.000448013 2 6 0.000094201 0.000006074 0.000447994 3 6 0.000134873 -0.000026509 -0.000102721 4 6 0.000172517 0.000010059 -0.000705763 5 6 0.000172509 -0.000010749 -0.000705704 6 6 0.000134866 0.000026414 -0.000102672 7 6 0.000095501 -0.000064161 0.000825847 8 6 0.000095501 0.000064993 0.000825821 9 1 0.000010871 -0.000002305 -0.000009299 10 1 0.000007022 -0.000003654 -0.000101114 11 1 0.000007023 0.000003553 -0.000101109 12 1 0.000010870 0.000002296 -0.000009290 13 1 0.000015887 -0.000046898 0.000109249 14 1 0.000015884 0.000047010 0.000109212 15 16 -0.000325919 0.000000052 0.000124245 16 8 -0.001536322 -0.000000187 -0.000224696 17 8 0.000768582 -0.000000463 -0.001026054 18 1 0.000015967 0.000044688 0.000098997 19 1 0.000015971 -0.000044595 0.000099045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536322 RMS 0.000354776 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 = 0.011239085 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.62947 # 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 0.724784 -0.710697 -0.228446 2 6 0 0.724759 0.710495 -0.229148 3 6 0 1.924907 1.410313 -0.144301 4 6 0 3.129608 0.697656 -0.045631 5 6 0 3.129633 -0.697593 -0.044944 6 6 0 1.924956 -1.410389 -0.142911 7 6 0 -0.628224 -1.338273 -0.261004 8 6 0 -0.628271 1.337992 -0.262329 9 1 0 1.931058 2.498632 -0.142928 10 1 0 4.069685 1.242278 0.035399 11 1 0 4.069728 -1.242102 0.036622 12 1 0 1.931145 -2.498706 -0.140465 13 1 0 -0.851704 -1.783761 -1.251533 14 1 0 -0.851764 1.782490 -1.253300 15 16 0 -1.729851 0.000045 0.151681 16 8 0 -1.967260 0.000748 1.577481 17 8 0 -2.863637 -0.000419 -0.745896 18 1 0 -0.708347 -2.190267 0.443305 19 1 0 -0.708424 2.190682 0.441134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421192 0.000000 3 C 2.438455 1.391869 0.000000 4 C 2.792859 2.411875 1.403183 0.000000 5 C 2.411875 2.792859 2.429919 1.395249 0.000000 6 C 1.391869 2.438455 2.820703 2.429919 1.403183 7 C 1.491825 2.455408 3.753242 4.279334 3.818199 8 C 2.455408 1.491825 2.556928 3.818199 4.279334 9 H 3.429607 2.158709 1.088337 2.165526 3.414973 10 H 3.882279 3.397250 2.158842 1.089460 2.157140 11 H 3.397250 3.882279 3.415889 2.157140 1.089460 12 H 2.158709 3.429607 3.909026 3.414973 2.165526 13 H 2.164137 3.122791 4.374659 4.843808 4.299612 14 H 3.122789 2.164136 3.013022 4.299611 4.843806 15 S 2.583580 2.583579 3.928577 4.913241 4.913241 16 O 3.318829 3.318828 4.483344 5.394278 5.394280 17 O 3.694457 3.694457 5.028145 6.074263 6.074262 18 H 2.166620 3.304604 4.499276 4.827946 4.146872 19 H 3.304606 2.166620 2.808227 4.146873 4.827948 6 7 8 9 10 6 C 0.000000 7 C 2.556927 0.000000 8 C 3.753242 2.676265 0.000000 9 H 3.909026 4.613644 2.812740 0.000000 10 H 3.415889 5.368189 4.708353 2.486755 0.000000 11 H 2.158842 4.708353 5.368189 4.312684 2.484381 12 H 1.088337 2.812740 4.613644 4.997339 4.312684 13 H 3.013021 1.108852 3.282344 5.226056 5.918883 14 H 4.374656 3.282344 1.108852 3.080566 5.115979 15 S 3.928578 1.781849 1.781849 4.442070 5.932224 16 O 4.483347 2.639321 2.639321 4.939242 6.353276 17 O 5.028144 2.649913 2.649914 5.440398 7.087007 18 H 2.808228 1.108317 3.599020 5.412570 5.897317 19 H 4.499279 3.599020 1.108317 2.720814 4.888191 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115979 3.080563 0.000000 14 H 5.918881 5.226053 3.566251 0.000000 15 S 5.932225 4.442072 2.433540 2.433540 0.000000 16 O 6.353279 4.939248 3.525941 3.525940 1.445430 17 O 7.087007 5.440397 2.735662 2.735664 1.446069 18 H 4.888191 2.720816 1.748793 4.322249 2.434335 19 H 5.897319 5.412572 4.322250 1.748793 2.434335 16 17 18 19 16 O 0.000000 17 O 2.490296 0.000000 18 H 2.769795 3.294679 0.000000 19 H 2.769794 3.294679 4.380950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136451 0.6878983 0.6116984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6475612135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000209 0.000000 0.000360 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) = -0.995090391482E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-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 0.000089326 -0.000006082 0.000425613 2 6 0.000089329 0.000006513 0.000425595 3 6 0.000124026 -0.000025913 -0.000099102 4 6 0.000154909 0.000009934 -0.000672395 5 6 0.000154905 -0.000010592 -0.000672358 6 6 0.000124022 0.000025821 -0.000099076 7 6 0.000090144 -0.000060320 0.000791774 8 6 0.000090145 0.000061116 0.000791742 9 1 0.000009978 -0.000002257 -0.000008949 10 1 0.000005156 -0.000003625 -0.000096193 11 1 0.000005157 0.000003529 -0.000096193 12 1 0.000009978 0.000002249 -0.000008946 13 1 0.000015156 -0.000044114 0.000106391 14 1 0.000015154 0.000044219 0.000106353 15 16 -0.000302546 0.000000050 0.000118818 16 8 -0.001459167 -0.000000174 -0.000232306 17 8 0.000753685 -0.000000444 -0.000968646 18 1 0.000015321 0.000044441 0.000093917 19 1 0.000015324 -0.000044349 0.000093961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459167 RMS 0.000338286 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 = 0.011904666 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.87376 # 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 0.725885 -0.710623 -0.222105 2 6 0 0.725861 0.710428 -0.222807 3 6 0 1.926664 1.410213 -0.145799 4 6 0 3.132038 0.697668 -0.055656 5 6 0 3.132062 -0.697615 -0.054969 6 6 0 1.926713 -1.410290 -0.144409 7 6 0 -0.626744 -1.339061 -0.249140 8 6 0 -0.626791 1.338792 -0.250466 9 1 0 1.932769 2.498539 -0.144539 10 1 0 4.072678 1.242293 0.018503 11 1 0 4.072721 -1.242134 0.019726 12 1 0 1.932856 -2.498614 -0.142075 13 1 0 -0.849657 -1.793245 -1.235944 14 1 0 -0.849718 1.791990 -1.237720 15 16 0 -1.731289 0.000046 0.152270 16 8 0 -1.983692 0.000747 1.575530 17 8 0 -2.855660 -0.000425 -0.757181 18 1 0 -0.705764 -2.185306 0.462356 19 1 0 -0.705840 2.185739 0.460191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421051 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792948 2.412010 1.403129 0.000000 5 C 2.412010 2.792948 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820503 2.429850 1.403129 7 C 1.491735 2.455736 3.753542 4.279503 3.818086 8 C 2.455736 1.491735 2.556596 3.818086 4.279503 9 H 3.429476 2.158725 1.088344 2.165474 3.414927 10 H 3.882370 3.397396 2.158835 1.089459 2.157174 11 H 3.397396 3.882370 3.415831 2.157174 1.089459 12 H 2.158725 3.429476 3.908833 3.414927 2.165474 13 H 2.163856 3.126833 4.377044 4.842688 4.295253 14 H 3.126831 2.163856 3.007713 4.295252 4.842686 15 S 2.585133 2.585132 3.931671 4.917505 4.917506 16 O 3.328565 3.328564 4.498939 5.414532 5.414534 17 O 3.690278 3.690279 5.023376 6.068937 6.068937 18 H 2.166286 3.302162 4.497475 4.827898 4.148464 19 H 3.302163 2.166286 2.810470 4.148465 4.827900 6 7 8 9 10 6 C 0.000000 7 C 2.556596 0.000000 8 C 3.753542 2.677854 0.000000 9 H 3.908833 4.614025 2.812042 0.000000 10 H 3.415831 5.368389 4.708148 2.486754 0.000000 11 H 2.158835 4.708148 5.368389 4.312657 2.484427 12 H 1.088344 2.812042 4.614025 4.997153 4.312657 13 H 3.007712 1.108943 3.290972 5.229959 5.917560 14 H 4.377042 3.290971 1.108943 3.071887 5.109818 15 S 3.931671 1.781672 1.781672 4.444759 5.936927 16 O 4.498942 2.639283 2.639282 4.953410 6.375374 17 O 5.023375 2.649174 2.649174 5.435918 7.081519 18 H 2.810471 1.108423 3.596335 5.410044 5.897368 19 H 4.497477 3.596335 1.108423 2.725032 4.890748 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109818 3.071884 0.000000 14 H 5.917558 5.229956 3.585236 0.000000 15 S 5.936928 4.444760 2.433167 2.433168 0.000000 16 O 6.375376 4.953415 3.522617 3.522616 1.445468 17 O 7.081518 5.435917 2.732667 2.732668 1.446137 18 H 4.890748 2.725034 1.748897 4.327802 2.433848 19 H 5.897370 5.410047 4.327803 1.748897 2.433848 16 17 18 19 16 O 0.000000 17 O 2.490356 0.000000 18 H 2.766059 3.298944 0.000000 19 H 2.766059 3.298944 4.371046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147912 0.6869710 0.6107993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5943342429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000203 0.000000 0.000366 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) = -0.996810610546E-01 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=1.27D-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 0.000084550 -0.000006475 0.000403818 2 6 0.000084551 0.000006882 0.000403804 3 6 0.000113752 -0.000025337 -0.000095422 4 6 0.000138311 0.000009860 -0.000639764 5 6 0.000138305 -0.000010488 -0.000639714 6 6 0.000113749 0.000025249 -0.000095402 7 6 0.000084923 -0.000056603 0.000757977 8 6 0.000084922 0.000057361 0.000757943 9 1 0.000009132 -0.000002211 -0.000008602 10 1 0.000003411 -0.000003595 -0.000091392 11 1 0.000003411 0.000003505 -0.000091388 12 1 0.000009131 0.000002203 -0.000008595 13 1 0.000014485 -0.000041327 0.000103501 14 1 0.000014482 0.000041435 0.000103465 15 16 -0.000280425 0.000000050 0.000113428 16 8 -0.001383658 -0.000000174 -0.000238689 17 8 0.000737615 -0.000000418 -0.000912740 18 1 0.000014675 0.000044134 0.000088861 19 1 0.000014678 -0.000044050 0.000088910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383658 RMS 0.000322148 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 = 0.012620429 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.11805 # 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 0.726970 -0.710551 -0.215789 2 6 0 0.726946 0.710362 -0.216491 3 6 0 1.928349 1.410115 -0.147313 4 6 0 3.134332 0.697680 -0.065668 5 6 0 3.134356 -0.697637 -0.064980 6 6 0 1.928398 -1.410194 -0.145921 7 6 0 -0.625272 -1.339829 -0.237221 8 6 0 -0.625318 1.339572 -0.238548 9 1 0 1.934409 2.498448 -0.146163 10 1 0 4.075484 1.242307 0.001647 11 1 0 4.075527 -1.242165 0.002871 12 1 0 1.934495 -2.498525 -0.143698 13 1 0 -0.847649 -1.802743 -1.220182 14 1 0 -0.847710 1.801504 -1.221967 15 16 0 -1.732668 0.000046 0.152858 16 8 0 -2.000059 0.000745 1.573419 17 8 0 -2.847485 -0.000430 -0.768381 18 1 0 -0.703175 -2.180205 0.481479 19 1 0 -0.703251 2.180657 0.479320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420914 0.000000 3 C 2.438283 1.392052 0.000000 4 C 2.793035 2.412140 1.403077 0.000000 5 C 2.412140 2.793035 2.429784 1.395318 0.000000 6 C 1.392052 2.438283 2.820309 2.429784 1.403077 7 C 1.491647 2.456056 3.753833 4.279662 3.817969 8 C 2.456056 1.491647 2.556270 3.817969 4.279662 9 H 3.429348 2.158741 1.088350 2.165423 3.414883 10 H 3.882458 3.397537 2.158828 1.089457 2.157208 11 H 3.397537 3.882458 3.415775 2.157208 1.089457 12 H 2.158741 3.429348 3.908646 3.414883 2.165423 13 H 2.163588 3.130885 4.379460 4.841611 4.290934 14 H 3.130884 2.163588 3.002428 4.290934 4.841609 15 S 2.586633 2.586632 3.934647 4.921599 4.921599 16 O 3.338247 3.338246 4.514381 5.434547 5.434548 17 O 3.685968 3.685968 5.018361 6.063274 6.063274 18 H 2.165960 3.299665 4.495631 4.827842 4.150093 19 H 3.299666 2.165960 2.812779 4.150094 4.827843 6 7 8 9 10 6 C 0.000000 7 C 2.556270 0.000000 8 C 3.753833 2.679402 0.000000 9 H 3.908646 4.614394 2.811357 0.000000 10 H 3.415775 5.368575 4.707940 2.486753 0.000000 11 H 2.158828 4.707940 5.368575 4.312630 2.484472 12 H 1.088350 2.811357 4.614394 4.996973 4.312630 13 H 3.002427 1.109032 3.299573 5.233890 5.916285 14 H 4.379458 3.299573 1.109032 3.063212 5.103702 15 S 3.934647 1.781503 1.781503 4.447345 5.941440 16 O 4.514383 2.639242 2.639241 4.967446 6.397200 17 O 5.018361 2.648462 2.648462 5.431211 7.075651 18 H 2.812779 1.108526 3.593513 5.407456 5.897408 19 H 4.495633 3.593513 1.108526 2.729372 4.893361 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103702 3.063210 0.000000 14 H 5.916284 5.233887 3.604247 0.000000 15 S 5.941440 4.447346 2.432806 2.432806 0.000000 16 O 6.397202 4.967449 3.519208 3.519208 1.445508 17 O 7.075650 5.431210 2.729799 2.729799 1.446201 18 H 4.893361 2.729373 1.749000 4.333201 2.433381 19 H 5.897409 5.407458 4.333201 1.749000 2.433381 16 17 18 19 16 O 0.000000 17 O 2.490413 0.000000 18 H 2.762387 3.303276 0.000000 19 H 2.762387 3.303276 4.360863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158775 0.6860815 0.6099369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5432225080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998448533562E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 0.000079941 -0.000006926 0.000382647 2 6 0.000079943 0.000007312 0.000382632 3 6 0.000103932 -0.000024781 -0.000091703 4 6 0.000122753 0.000009727 -0.000607809 5 6 0.000122750 -0.000010323 -0.000607772 6 6 0.000103930 0.000024695 -0.000091687 7 6 0.000079817 -0.000052955 0.000724463 8 6 0.000079817 0.000053680 0.000724431 9 1 0.000008329 -0.000002167 -0.000008247 10 1 0.000001781 -0.000003568 -0.000086703 11 1 0.000001782 0.000003481 -0.000086702 12 1 0.000008329 0.000002159 -0.000008243 13 1 0.000013825 -0.000038564 0.000100582 14 1 0.000013824 0.000038665 0.000100550 15 16 -0.000259468 0.000000048 0.000108091 16 8 -0.001309788 -0.000000169 -0.000243958 17 8 0.000720437 -0.000000395 -0.000858284 18 1 0.000014031 0.000043773 0.000083834 19 1 0.000014035 -0.000043694 0.000083880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309788 RMS 0.000306353 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 = 0.013399050 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.36234 # 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 0.728039 -0.710481 -0.209497 2 6 0 0.728014 0.710299 -0.210199 3 6 0 1.929963 1.410021 -0.148841 4 6 0 3.136492 0.697692 -0.075665 5 6 0 3.136516 -0.697659 -0.074977 6 6 0 1.930011 -1.410101 -0.147449 7 6 0 -0.623808 -1.340576 -0.225250 8 6 0 -0.623855 1.340330 -0.226577 9 1 0 1.935976 2.498360 -0.147800 10 1 0 4.078104 1.242320 -0.015168 11 1 0 4.078147 -1.242194 -0.013943 12 1 0 1.936062 -2.498438 -0.145334 13 1 0 -0.845679 -1.812249 -1.204249 14 1 0 -0.845740 1.811026 -1.206043 15 16 0 -1.733988 0.000046 0.153444 16 8 0 -2.016358 0.000743 1.571146 17 8 0 -2.839112 -0.000435 -0.779492 18 1 0 -0.700582 -2.174964 0.500667 19 1 0 -0.700658 2.175435 0.498514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420780 0.000000 3 C 2.438202 1.392141 0.000000 4 C 2.793119 2.412265 1.403025 0.000000 5 C 2.412265 2.793119 2.429720 1.395352 0.000000 6 C 1.392141 2.438202 2.820122 2.429720 1.403025 7 C 1.491562 2.456366 3.754113 4.279809 3.817848 8 C 2.456366 1.491562 2.555950 3.817848 4.279810 9 H 3.429225 2.158756 1.088356 2.165374 3.414841 10 H 3.882543 3.397674 2.158820 1.089455 2.157240 11 H 3.397674 3.882543 3.415720 2.157240 1.089455 12 H 2.158756 3.429225 3.908466 3.414841 2.165374 13 H 2.163333 3.134947 4.381905 4.840577 4.286658 14 H 3.134946 2.163333 2.997167 4.286658 4.840576 15 S 2.588078 2.588078 3.937504 4.925523 4.925523 16 O 3.347871 3.347870 4.529665 5.454318 5.454319 17 O 3.681524 3.681524 5.013100 6.057276 6.057276 18 H 2.165641 3.297114 4.493745 4.827779 4.151761 19 H 3.297115 2.165641 2.815154 4.151761 4.827780 6 7 8 9 10 6 C 0.000000 7 C 2.555950 0.000000 8 C 3.754113 2.680906 0.000000 9 H 3.908466 4.614750 2.810689 0.000000 10 H 3.415720 5.368749 4.707729 2.486753 0.000000 11 H 2.158820 4.707729 5.368749 4.312605 2.484515 12 H 1.088356 2.810689 4.614750 4.996799 4.312605 13 H 2.997166 1.109117 3.308142 5.237846 5.915061 14 H 4.381904 3.308142 1.109117 3.054546 5.097632 15 S 3.937505 1.781341 1.781341 4.449827 5.945762 16 O 4.529666 2.639199 2.639198 4.981346 6.418752 17 O 5.013100 2.647778 2.647778 5.426276 7.069406 18 H 2.815154 1.108627 3.590552 5.404804 5.897437 19 H 4.493746 3.590553 1.108627 2.733833 4.896033 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097632 3.054544 0.000000 14 H 5.915059 5.237844 3.623275 0.000000 15 S 5.945763 4.449827 2.432455 2.432455 0.000000 16 O 6.418753 4.981349 3.515715 3.515715 1.445549 17 O 7.069406 5.426275 2.727061 2.727062 1.446260 18 H 4.896033 2.733834 1.749101 4.338438 2.432932 19 H 5.897438 5.404806 4.338439 1.749101 2.432932 16 17 18 19 16 O 0.000000 17 O 2.490467 0.000000 18 H 2.758784 3.307672 0.000000 19 H 2.758784 3.307672 4.350399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169056 0.6852296 0.6091108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4942248346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100000577823 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-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 0.000075458 -0.000007341 0.000362048 2 6 0.000075460 0.000007706 0.000362033 3 6 0.000094646 -0.000024247 -0.000087917 4 6 0.000108156 0.000009617 -0.000576537 5 6 0.000108153 -0.000010183 -0.000576505 6 6 0.000094644 0.000024165 -0.000087910 7 6 0.000074835 -0.000049420 0.000691237 8 6 0.000074834 0.000050111 0.000691205 9 1 0.000007569 -0.000002126 -0.000007893 10 1 0.000000264 -0.000003539 -0.000082135 11 1 0.000000265 0.000003457 -0.000082134 12 1 0.000007569 0.000002118 -0.000007890 13 1 0.000013195 -0.000035812 0.000097637 14 1 0.000013194 0.000035910 0.000097605 15 16 -0.000239719 0.000000045 0.000102830 16 8 -0.001237532 -0.000000164 -0.000248143 17 8 0.000702222 -0.000000372 -0.000805254 18 1 0.000013392 0.000043357 0.000078840 19 1 0.000013394 -0.000043281 0.000078884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237532 RMS 0.000290891 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 = 0.014243101 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.60663 # 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 0.729089 -0.710414 -0.203228 2 6 0 0.729065 0.710237 -0.203930 3 6 0 1.931504 1.409930 -0.150382 4 6 0 3.138517 0.697704 -0.085648 5 6 0 3.138541 -0.697680 -0.084960 6 6 0 1.931552 -1.410012 -0.148989 7 6 0 -0.622353 -1.341298 -0.213228 8 6 0 -0.622399 1.341065 -0.214555 9 1 0 1.937471 2.498275 -0.149449 10 1 0 4.080539 1.242333 -0.031944 11 1 0 4.080582 -1.242223 -0.030718 12 1 0 1.937557 -2.498355 -0.146982 13 1 0 -0.843745 -1.821758 -1.188148 14 1 0 -0.843808 1.820551 -1.189950 15 16 0 -1.735249 0.000046 0.154030 16 8 0 -2.032585 0.000741 1.568712 17 8 0 -2.830542 -0.000440 -0.790513 18 1 0 -0.697986 -2.169582 0.519915 19 1 0 -0.698062 2.170071 0.517768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420651 0.000000 3 C 2.438124 1.392227 0.000000 4 C 2.793199 2.412386 1.402974 0.000000 5 C 2.412386 2.793199 2.429659 1.395385 0.000000 6 C 1.392227 2.438124 2.819942 2.429659 1.402974 7 C 1.491480 2.456668 3.754383 4.279948 3.817725 8 C 2.456668 1.491480 2.555637 3.817725 4.279948 9 H 3.429105 2.158771 1.088362 2.165326 3.414800 10 H 3.882624 3.397806 2.158812 1.089454 2.157272 11 H 3.397806 3.882624 3.415666 2.157272 1.089454 12 H 2.158771 3.429105 3.908292 3.414800 2.165326 13 H 2.163091 3.139015 4.384378 4.839587 4.282427 14 H 3.139014 2.163090 2.991933 4.282427 4.839587 15 S 2.589469 2.589469 3.940243 4.929277 4.929277 16 O 3.357433 3.357433 4.544788 5.473843 5.473844 17 O 3.676947 3.676947 5.007593 6.050942 6.050942 18 H 2.165330 3.294508 4.491817 4.827711 4.153470 19 H 3.294509 2.165330 2.817597 4.153470 4.827712 6 7 8 9 10 6 C 0.000000 7 C 2.555637 0.000000 8 C 3.754383 2.682364 0.000000 9 H 3.908292 4.615094 2.810037 0.000000 10 H 3.415666 5.368911 4.707518 2.486753 0.000000 11 H 2.158812 4.707518 5.368911 4.312581 2.484556 12 H 1.088362 2.810037 4.615094 4.996631 4.312581 13 H 2.991933 1.109199 3.316674 5.241826 5.913885 14 H 4.384377 3.316673 1.109199 3.045893 5.091611 15 S 3.940243 1.781185 1.781185 4.452204 5.949895 16 O 4.544789 2.639154 2.639154 4.995107 6.440026 17 O 5.007593 2.647122 2.647123 5.421115 7.062786 18 H 2.817597 1.108726 3.587451 5.402090 5.897458 19 H 4.491818 3.587451 1.108726 2.738417 4.898766 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091611 3.045892 0.000000 14 H 5.913884 5.241825 3.642309 0.000000 15 S 5.949895 4.452204 2.432116 2.432116 0.000000 16 O 6.440027 4.995109 3.512138 3.512138 1.445592 17 O 7.062786 5.421114 2.724458 2.724458 1.446315 18 H 4.898766 2.738418 1.749201 4.343508 2.432503 19 H 5.897459 5.402091 4.343509 1.749201 2.432503 16 17 18 19 16 O 0.000000 17 O 2.490518 0.000000 18 H 2.755255 3.312128 0.000000 19 H 2.755254 3.312128 4.339653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178770 0.6844153 0.6083211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4473427616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100148391767 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-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 0.000071104 -0.000007738 0.000342023 2 6 0.000071105 0.000008083 0.000342009 3 6 0.000085863 -0.000023735 -0.000084107 4 6 0.000094503 0.000009514 -0.000545939 5 6 0.000094501 -0.000010050 -0.000545912 6 6 0.000085862 0.000023655 -0.000084106 7 6 0.000069979 -0.000046001 0.000658303 8 6 0.000069978 0.000046657 0.000658270 9 1 0.000006852 -0.000002085 -0.000007535 10 1 -0.000001148 -0.000003514 -0.000077664 11 1 -0.000001148 0.000003436 -0.000077665 12 1 0.000006852 0.000002077 -0.000007534 13 1 0.000012598 -0.000033077 0.000094661 14 1 0.000012598 0.000033171 0.000094632 15 16 -0.000221056 0.000000044 0.000097629 16 8 -0.001166891 -0.000000160 -0.000251189 17 8 0.000682939 -0.000000350 -0.000753683 18 1 0.000012754 0.000042882 0.000073881 19 1 0.000012755 -0.000042810 0.000073924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166891 RMS 0.000275755 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 = 0.015157518 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.85092 # 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 0.730122 -0.710348 -0.196982 2 6 0 0.730098 0.710178 -0.197684 3 6 0 1.932972 1.409843 -0.151935 4 6 0 3.140408 0.697715 -0.095617 5 6 0 3.140432 -0.697702 -0.094928 6 6 0 1.933021 -1.409926 -0.150543 7 6 0 -0.620906 -1.341997 -0.201157 8 6 0 -0.620953 1.341776 -0.202485 9 1 0 1.938893 2.498194 -0.151108 10 1 0 4.082790 1.242344 -0.048680 11 1 0 4.082833 -1.242251 -0.047453 12 1 0 1.938980 -2.498275 -0.148640 13 1 0 -0.841849 -1.831264 -1.171879 14 1 0 -0.841911 1.830074 -1.173690 15 16 0 -1.736451 0.000047 0.154613 16 8 0 -2.048738 0.000740 1.566115 17 8 0 -2.821777 -0.000445 -0.801442 18 1 0 -0.695389 -2.164058 0.539216 19 1 0 -0.695464 2.164566 0.537075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420527 0.000000 3 C 2.438050 1.392311 0.000000 4 C 2.793277 2.412502 1.402925 0.000000 5 C 2.412502 2.793277 2.429599 1.395417 0.000000 6 C 1.392311 2.438050 2.819769 2.429599 1.402925 7 C 1.491401 2.456959 3.754642 4.280076 3.817600 8 C 2.456959 1.491401 2.555332 3.817600 4.280076 9 H 3.428990 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397933 2.158804 1.089453 2.157302 11 H 3.397933 3.882703 3.415614 2.157302 1.089453 12 H 2.158786 3.428990 3.908124 3.414762 2.165280 13 H 2.162861 3.143088 4.386877 4.838641 4.278241 14 H 3.143087 2.162861 2.986730 4.278241 4.838640 15 S 2.590804 2.590804 3.942862 4.932860 4.932860 16 O 3.366931 3.366931 4.559746 5.493120 5.493120 17 O 3.672237 3.672237 5.001841 6.044276 6.044275 18 H 2.165027 3.291849 4.489848 4.827639 4.155221 19 H 3.291849 2.165027 2.820110 4.155221 4.827640 6 7 8 9 10 6 C 0.000000 7 C 2.555332 0.000000 8 C 3.754642 2.683773 0.000000 9 H 3.908124 4.615425 2.809404 0.000000 10 H 3.415614 5.369062 4.707307 2.486754 0.000000 11 H 2.158804 4.707307 5.369062 4.312557 2.484595 12 H 1.088368 2.809404 4.615425 4.996470 4.312557 13 H 2.986730 1.109278 3.325162 5.245827 5.912758 14 H 4.386876 3.325162 1.109278 3.037257 5.085642 15 S 3.942862 1.781037 1.781037 4.454477 5.953839 16 O 4.559747 2.639109 2.639109 5.008726 6.461020 17 O 5.001840 2.646495 2.646495 5.415728 7.055793 18 H 2.820110 1.108821 3.584206 5.399313 5.897473 19 H 4.489849 3.584206 1.108821 2.743126 4.901562 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085642 3.037256 0.000000 14 H 5.912757 5.245826 3.661339 0.000000 15 S 5.953839 4.454477 2.431788 2.431788 0.000000 16 O 6.461021 5.008728 3.508480 3.508480 1.445636 17 O 7.055793 5.415728 2.721991 2.721992 1.446366 18 H 4.901562 2.743127 1.749299 4.348403 2.432093 19 H 5.897474 5.399314 4.348403 1.749299 2.432093 16 17 18 19 16 O 0.000000 17 O 2.490566 0.000000 18 H 2.751803 3.316641 0.000000 19 H 2.751803 3.316641 4.328624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187933 0.6836384 0.6075676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4025744815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100288447715 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066893 -0.000008129 0.000322541 2 6 0.000066893 0.000008452 0.000322528 3 6 0.000077560 -0.000023243 -0.000080263 4 6 0.000081767 0.000009405 -0.000515989 5 6 0.000081766 -0.000009912 -0.000515968 6 6 0.000077559 0.000023167 -0.000080268 7 6 0.000065245 -0.000042699 0.000625663 8 6 0.000065244 0.000043322 0.000625630 9 1 0.000006176 -0.000002045 -0.000007175 10 1 -0.000002457 -0.000003489 -0.000073296 11 1 -0.000002456 0.000003415 -0.000073298 12 1 0.000006176 0.000002038 -0.000007175 13 1 0.000012031 -0.000030363 0.000091657 14 1 0.000012030 0.000030454 0.000091629 15 16 -0.000203490 0.000000042 0.000092502 16 8 -0.001097839 -0.000000156 -0.000253161 17 8 0.000662663 -0.000000329 -0.000703519 18 1 0.000012119 0.000042348 0.000068960 19 1 0.000012121 -0.000042281 0.000069003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097839 RMS 0.000260933 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 = 0.016154944 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.09521 # 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 0.731137 -0.710285 -0.190758 2 6 0 0.731113 0.710121 -0.191460 3 6 0 1.934367 1.409759 -0.153501 4 6 0 3.142165 0.697726 -0.105572 5 6 0 3.142189 -0.697722 -0.104882 6 6 0 1.934416 -1.409843 -0.152108 7 6 0 -0.619469 -1.342670 -0.189039 8 6 0 -0.619515 1.342461 -0.190368 9 1 0 1.940243 2.498116 -0.152777 10 1 0 4.084858 1.242354 -0.065377 11 1 0 4.084900 -1.242278 -0.064150 12 1 0 1.940329 -2.498199 -0.150309 13 1 0 -0.839987 -1.840763 -1.155445 14 1 0 -0.840050 1.839590 -1.157265 15 16 0 -1.737594 0.000047 0.155195 16 8 0 -2.064814 0.000738 1.563357 17 8 0 -2.812818 -0.000450 -0.812277 18 1 0 -0.692791 -2.158392 0.558565 19 1 0 -0.692866 2.158920 0.556429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420406 0.000000 3 C 2.437978 1.392392 0.000000 4 C 2.793351 2.412614 1.402877 0.000000 5 C 2.412614 2.793351 2.429542 1.395449 0.000000 6 C 1.392392 2.437978 2.819602 2.429542 1.402877 7 C 1.491325 2.457240 3.754891 4.280196 3.817475 8 C 2.457240 1.491325 2.555035 3.817475 4.280196 9 H 3.428880 2.158800 1.088373 2.165236 3.414725 10 H 3.882778 3.398055 2.158796 1.089451 2.157332 11 H 3.398055 3.882778 3.415564 2.157332 1.089451 12 H 2.158800 3.428880 3.907963 3.414725 2.165236 13 H 2.162645 3.147163 4.389399 4.837737 4.274103 14 H 3.147162 2.162645 2.981558 4.274103 4.837737 15 S 2.592082 2.592082 3.945362 4.936274 4.936274 16 O 3.376361 3.376360 4.574537 5.512145 5.512145 17 O 3.667392 3.667393 4.995843 6.037277 6.037276 18 H 2.164733 3.289135 4.487839 4.827564 4.157017 19 H 3.289135 2.164733 2.822693 4.157017 4.827565 6 7 8 9 10 6 C 0.000000 7 C 2.555035 0.000000 8 C 3.754891 2.685132 0.000000 9 H 3.907963 4.615742 2.808792 0.000000 10 H 3.415564 5.369202 4.707098 2.486755 0.000000 11 H 2.158796 4.707097 5.369202 4.312535 2.484632 12 H 1.088373 2.808792 4.615742 4.996315 4.312535 13 H 2.981558 1.109353 3.333602 5.249847 5.911680 14 H 4.389399 3.333602 1.109353 3.028644 5.079727 15 S 3.945362 1.780896 1.780896 4.456644 5.957594 16 O 4.574537 2.639064 2.639064 5.022200 6.481731 17 O 4.995842 2.645895 2.645895 5.410116 7.048429 18 H 2.822693 1.108914 3.580816 5.396475 5.897483 19 H 4.487839 3.580816 1.108914 2.747961 4.904424 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079727 3.028643 0.000000 14 H 5.911679 5.249846 3.680354 0.000000 15 S 5.957594 4.456645 2.431472 2.431472 0.000000 16 O 6.481732 5.022201 3.504740 3.504740 1.445681 17 O 7.048429 5.410116 2.719665 2.719665 1.446413 18 H 4.904424 2.747961 1.749395 4.353116 2.431703 19 H 5.897484 5.396475 4.353116 1.749395 2.431703 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 2.748435 3.321210 0.000000 19 H 2.748435 3.321210 4.317312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196559 0.6828988 0.6068502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3599191536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100420893166 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-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 0.000062825 -0.000008509 0.000303580 2 6 0.000062826 0.000008813 0.000303566 3 6 0.000069730 -0.000022773 -0.000076392 4 6 0.000069918 0.000009295 -0.000486668 5 6 0.000069917 -0.000009773 -0.000486650 6 6 0.000069729 0.000022700 -0.000076402 7 6 0.000060629 -0.000039520 0.000593315 8 6 0.000060629 0.000040111 0.000593284 9 1 0.000005541 -0.000002008 -0.000006816 10 1 -0.000003666 -0.000003464 -0.000069029 11 1 -0.000003665 0.000003395 -0.000069031 12 1 0.000005541 0.000002001 -0.000006816 13 1 0.000011492 -0.000027672 0.000088623 14 1 0.000011491 0.000027760 0.000088598 15 16 -0.000186988 0.000000040 0.000087450 16 8 -0.001030352 -0.000000152 -0.000254076 17 8 0.000641428 -0.000000307 -0.000654740 18 1 0.000011487 0.000041757 0.000064081 19 1 0.000011489 -0.000041695 0.000064123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030352 RMS 0.000246415 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 = 0.017247490 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.33950 # 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 0.732132 -0.710224 -0.184555 2 6 0 0.732108 0.710067 -0.185257 3 6 0 1.935688 1.409678 -0.155077 4 6 0 3.143789 0.697737 -0.115511 5 6 0 3.143813 -0.697743 -0.114822 6 6 0 1.935737 -1.409764 -0.153684 7 6 0 -0.618041 -1.343317 -0.176877 8 6 0 -0.618087 1.343120 -0.178205 9 1 0 1.941519 2.498041 -0.154456 10 1 0 4.086743 1.242364 -0.082036 11 1 0 4.086786 -1.242304 -0.080809 12 1 0 1.941605 -2.498126 -0.151987 13 1 0 -0.838160 -1.850249 -1.138848 14 1 0 -0.838224 1.849093 -1.140678 15 16 0 -1.738678 0.000047 0.155775 16 8 0 -2.080809 0.000736 1.560435 17 8 0 -2.803666 -0.000455 -0.823016 18 1 0 -0.690194 -2.152585 0.577953 19 1 0 -0.690269 2.153132 0.575824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420291 0.000000 3 C 2.437910 1.392470 0.000000 4 C 2.793422 2.412720 1.402830 0.000000 5 C 2.412720 2.793422 2.429487 1.395480 0.000000 6 C 1.392470 2.437910 2.819443 2.429487 1.402830 7 C 1.491252 2.457510 3.755129 4.280307 3.817350 8 C 2.457510 1.491252 2.554747 3.817350 4.280307 9 H 3.428773 2.158813 1.088378 2.165194 3.414691 10 H 3.882850 3.398171 2.158788 1.089450 2.157361 11 H 3.398171 3.882850 3.415515 2.157361 1.089450 12 H 2.158813 3.428773 3.907810 3.414691 2.165194 13 H 2.162442 3.151238 4.391944 4.836876 4.270013 14 H 3.151237 2.162442 2.976421 4.270013 4.836876 15 S 2.593302 2.593302 3.947741 4.939519 4.939519 16 O 3.385719 3.385719 4.589156 5.530916 5.530916 17 O 3.662414 3.662414 4.989600 6.029947 6.029947 18 H 2.164448 3.286367 4.485790 4.827489 4.158860 19 H 3.286367 2.164448 2.825348 4.158860 4.827490 6 7 8 9 10 6 C 0.000000 7 C 2.554747 0.000000 8 C 3.755129 2.686438 0.000000 9 H 3.907810 4.616046 2.808200 0.000000 10 H 3.415515 5.369332 4.706891 2.486756 0.000000 11 H 2.158788 4.706891 5.369332 4.312513 2.484668 12 H 1.088378 2.808200 4.616046 4.996167 4.312513 13 H 2.976421 1.109424 3.341987 5.253882 5.910650 14 H 4.391944 3.341987 1.109424 3.020056 5.073868 15 S 3.947741 1.780762 1.780762 4.458707 5.961160 16 O 4.589157 2.639019 2.639019 5.035524 6.502157 17 O 4.989599 2.645323 2.645323 5.404280 7.040695 18 H 2.825348 1.109003 3.577280 5.393575 5.897490 19 H 4.485791 3.577280 1.109003 2.752922 4.907353 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073868 3.020056 0.000000 14 H 5.910649 5.253881 3.699343 0.000000 15 S 5.961160 4.458707 2.431168 2.431168 0.000000 16 O 6.502158 5.035525 3.500922 3.500922 1.445726 17 O 7.040695 5.404280 2.717481 2.717481 1.446455 18 H 4.907353 2.752922 1.749488 4.357640 2.431332 19 H 5.897490 5.393576 4.357641 1.749488 2.431332 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 2.745154 3.325829 0.000000 19 H 2.745154 3.325829 4.305717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204662 0.6821964 0.6061688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3193759009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100545870326 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=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058911 -0.000008900 0.000285115 2 6 0.000058911 0.000009186 0.000285100 3 6 0.000062345 -0.000022327 -0.000072496 4 6 0.000058937 0.000009165 -0.000457947 5 6 0.000058937 -0.000009616 -0.000457939 6 6 0.000062344 0.000022257 -0.000072517 7 6 0.000056129 -0.000036462 0.000561260 8 6 0.000056128 0.000037020 0.000561226 9 1 0.000004945 -0.000001972 -0.000006454 10 1 -0.000004779 -0.000003441 -0.000064858 11 1 -0.000004779 0.000003376 -0.000064863 12 1 0.000004945 0.000001966 -0.000006458 13 1 0.000010978 -0.000025009 0.000085562 14 1 0.000010979 0.000025092 0.000085538 15 16 -0.000171516 0.000000037 0.000082472 16 8 -0.000964404 -0.000000143 -0.000253961 17 8 0.000619267 -0.000000289 -0.000607314 18 1 0.000010861 0.000041108 0.000059246 19 1 0.000010862 -0.000041048 0.000059285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964404 RMS 0.000232190 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 = 0.018456402 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.58379 # 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 0.733109 -0.710166 -0.178371 2 6 0 0.733084 0.710015 -0.179073 3 6 0 1.936935 1.409602 -0.156664 4 6 0 3.145279 0.697747 -0.125437 5 6 0 3.145303 -0.697762 -0.124747 6 6 0 1.936984 -1.409689 -0.155271 7 6 0 -0.616622 -1.343937 -0.164671 8 6 0 -0.616669 1.343752 -0.166000 9 1 0 1.942722 2.497969 -0.156142 10 1 0 4.088446 1.242372 -0.098659 11 1 0 4.088489 -1.242328 -0.097431 12 1 0 1.942808 -2.498056 -0.153674 13 1 0 -0.836367 -1.859718 -1.122092 14 1 0 -0.836431 1.858578 -1.123931 15 16 0 -1.739703 0.000047 0.156352 16 8 0 -2.096722 0.000734 1.557350 17 8 0 -2.794324 -0.000461 -0.833657 18 1 0 -0.687600 -2.146636 0.597376 19 1 0 -0.687674 2.147202 0.595253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420181 0.000000 3 C 2.437845 1.392545 0.000000 4 C 2.793490 2.412822 1.402785 0.000000 5 C 2.412822 2.793490 2.429435 1.395510 0.000000 6 C 1.392545 2.437845 2.819292 2.429435 1.402785 7 C 1.491183 2.457770 3.755356 4.280410 3.817226 8 C 2.457770 1.491183 2.554470 3.817226 4.280410 9 H 3.428672 2.158827 1.088383 2.165153 3.414658 10 H 3.882918 3.398283 2.158780 1.089449 2.157388 11 H 3.398283 3.882918 3.415469 2.157388 1.089449 12 H 2.158827 3.428672 3.907663 3.414658 2.165153 13 H 2.162252 3.155311 4.394509 4.836057 4.265974 14 H 3.155310 2.162252 2.971321 4.265974 4.836057 15 S 2.594463 2.594463 3.949999 4.942594 4.942594 16 O 3.395003 3.395003 4.603601 5.549430 5.549430 17 O 3.657302 3.657302 4.983112 6.022287 6.022287 18 H 2.164172 3.283545 4.483702 4.827414 4.160750 19 H 3.283545 2.164172 2.828075 4.160750 4.827415 6 7 8 9 10 6 C 0.000000 7 C 2.554470 0.000000 8 C 3.755356 2.687689 0.000000 9 H 3.907663 4.616336 2.807632 0.000000 10 H 3.415469 5.369453 4.706689 2.486757 0.000000 11 H 2.158780 4.706689 5.369453 4.312493 2.484701 12 H 1.088383 2.807631 4.616336 4.996026 4.312493 13 H 2.971320 1.109492 3.350313 5.257930 5.909667 14 H 4.394508 3.350313 1.109492 3.011499 5.068067 15 S 3.949999 1.780635 1.780635 4.460664 5.964539 16 O 4.603602 2.638975 2.638975 5.048697 6.522295 17 O 4.983112 2.644778 2.644779 5.398220 7.032594 18 H 2.828075 1.109090 3.573595 5.390616 5.897496 19 H 4.483703 3.573595 1.109089 2.758009 4.910352 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068067 3.011498 0.000000 14 H 5.909667 5.257930 3.718296 0.000000 15 S 5.964539 4.460664 2.430876 2.430876 0.000000 16 O 6.522296 5.048698 3.497025 3.497025 1.445773 17 O 7.032594 5.398220 2.715442 2.715442 1.446493 18 H 4.910352 2.758010 1.749578 4.361970 2.430982 19 H 5.897496 5.390617 4.361971 1.749578 2.430982 16 17 18 19 16 O 0.000000 17 O 2.490695 0.000000 18 H 2.741965 3.330497 0.000000 19 H 2.741965 3.330497 4.293838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212257 0.6815311 0.6055234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2809440445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100663515894 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 0.000055117 -0.000009226 0.000267123 2 6 0.000055116 0.000009492 0.000267112 3 6 0.000055470 -0.000021904 -0.000068589 4 6 0.000048759 0.000009088 -0.000429829 5 6 0.000048759 -0.000009511 -0.000429803 6 6 0.000055468 0.000021838 -0.000068599 7 6 0.000051752 -0.000033551 0.000529487 8 6 0.000051751 0.000034075 0.000529458 9 1 0.000004388 -0.000001938 -0.000006098 10 1 -0.000005800 -0.000003418 -0.000060783 11 1 -0.000005801 0.000003358 -0.000060782 12 1 0.000004388 0.000001932 -0.000006094 13 1 0.000010491 -0.000022368 0.000082467 14 1 0.000010489 0.000022455 0.000082447 15 16 -0.000157045 0.000000037 0.000077581 16 8 -0.000899972 -0.000000148 -0.000252806 17 8 0.000596192 -0.000000263 -0.000561244 18 1 0.000010237 0.000040396 0.000054454 19 1 0.000010240 -0.000040345 0.000054499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899972 RMS 0.000218247 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 = 0.019780705 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.82808 # 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 0.734065 -0.710110 -0.172206 2 6 0 0.734040 0.709965 -0.172908 3 6 0 1.938108 1.409529 -0.158259 4 6 0 3.146636 0.697757 -0.135348 5 6 0 3.146660 -0.697782 -0.134658 6 6 0 1.938156 -1.409618 -0.156866 7 6 0 -0.615214 -1.344528 -0.152425 8 6 0 -0.615260 1.344356 -0.153754 9 1 0 1.943851 2.497902 -0.157836 10 1 0 4.089969 1.242380 -0.115245 11 1 0 4.090012 -1.242352 -0.114017 12 1 0 1.943937 -2.497989 -0.155367 13 1 0 -0.834606 -1.869162 -1.105178 14 1 0 -0.834671 1.868040 -1.107026 15 16 0 -1.740669 0.000048 0.156927 16 8 0 -2.112549 0.000732 1.554102 17 8 0 -2.784791 -0.000465 -0.844197 18 1 0 -0.685010 -2.140546 0.616827 19 1 0 -0.685083 2.141131 0.614710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420075 0.000000 3 C 2.437783 1.392617 0.000000 4 C 2.793554 2.412919 1.402742 0.000000 5 C 2.412919 2.793554 2.429385 1.395538 0.000000 6 C 1.392617 2.437783 2.819147 2.429385 1.402742 7 C 1.491117 2.458017 3.755571 4.280506 3.817105 8 C 2.458017 1.491117 2.554204 3.817105 4.280506 9 H 3.428575 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398389 2.158772 1.089448 2.157414 11 H 3.398389 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428575 3.907524 3.414627 2.165114 13 H 2.162075 3.159379 4.397092 4.835280 4.261986 14 H 3.159379 2.162075 2.966259 4.261986 4.835280 15 S 2.595565 2.595565 3.952136 4.945500 4.945500 16 O 3.404210 3.404210 4.617869 5.567684 5.567684 17 O 3.652056 3.652056 4.976381 6.014300 6.014300 18 H 2.163906 3.280670 4.481577 4.827342 4.162690 19 H 3.280670 2.163906 2.830875 4.162690 4.827342 6 7 8 9 10 6 C 0.000000 7 C 2.554204 0.000000 8 C 3.755571 2.688884 0.000000 9 H 3.907524 4.616612 2.807087 0.000000 10 H 3.415424 5.369564 4.706491 2.486759 0.000000 11 H 2.158772 4.706491 5.369564 4.312473 2.484733 12 H 1.088388 2.807087 4.616612 4.995892 4.312473 13 H 2.966259 1.109555 3.358574 5.261989 5.908731 14 H 4.397092 3.358574 1.109555 3.002977 5.062327 15 S 3.952136 1.780514 1.780514 4.462515 5.967730 16 O 4.617869 2.638934 2.638934 5.061716 6.542143 17 O 4.976381 2.644261 2.644262 5.391937 7.024127 18 H 2.830876 1.109172 3.569762 5.387597 5.897502 19 H 4.481577 3.569762 1.109173 2.763224 4.913422 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062327 3.002976 0.000000 14 H 5.908731 5.261989 3.737203 0.000000 15 S 5.967730 4.462515 2.430597 2.430597 0.000000 16 O 6.542143 5.061716 3.493052 3.493052 1.445820 17 O 7.024127 5.391937 2.713551 2.713551 1.446527 18 H 4.913422 2.763224 1.749665 4.366100 2.430651 19 H 5.897503 5.387598 4.366100 1.749665 2.430651 16 17 18 19 16 O 0.000000 17 O 2.490733 0.000000 18 H 2.738873 3.335209 0.000000 19 H 2.738873 3.335209 4.281678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219357 0.6809027 0.6049137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2446216663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100773960785 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-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 0.000051471 -0.000009546 0.000249590 2 6 0.000051471 0.000009798 0.000249567 3 6 0.000049030 -0.000021499 -0.000064661 4 6 0.000039392 0.000008998 -0.000402246 5 6 0.000039391 -0.000009394 -0.000402247 6 6 0.000049032 0.000021437 -0.000064682 7 6 0.000047487 -0.000030772 0.000497998 8 6 0.000047487 0.000031269 0.000497971 9 1 0.000003868 -0.000001906 -0.000005735 10 1 -0.000006733 -0.000003398 -0.000056790 11 1 -0.000006732 0.000003341 -0.000056799 12 1 0.000003868 0.000001900 -0.000005741 13 1 0.000010025 -0.000019769 0.000079344 14 1 0.000010025 0.000019840 0.000079324 15 16 -0.000143535 0.000000031 0.000072763 16 8 -0.000837022 -0.000000138 -0.000250651 17 8 0.000572236 -0.000000244 -0.000516478 18 1 0.000009620 0.000039631 0.000049720 19 1 0.000009620 -0.000039579 0.000049753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837022 RMS 0.000204574 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 = 0.021251134 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.07237 # 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 0.735001 -0.710057 -0.166058 2 6 0 0.734976 0.709918 -0.166760 3 6 0 1.939205 1.409460 -0.159863 4 6 0 3.147860 0.697765 -0.145244 5 6 0 3.147884 -0.697800 -0.144555 6 6 0 1.939254 -1.409550 -0.158470 7 6 0 -0.613816 -1.345090 -0.140139 8 6 0 -0.613862 1.344930 -0.141470 9 1 0 1.944906 2.497837 -0.159537 10 1 0 4.091311 1.242387 -0.131795 11 1 0 4.091354 -1.242375 -0.130568 12 1 0 1.944992 -2.497927 -0.157068 13 1 0 -0.832877 -1.878579 -1.088109 14 1 0 -0.832942 1.877473 -1.089967 15 16 0 -1.741576 0.000048 0.157499 16 8 0 -2.128287 0.000730 1.550692 17 8 0 -2.775070 -0.000471 -0.854636 18 1 0 -0.682425 -2.134315 0.636299 19 1 0 -0.682498 2.134920 0.634188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419975 0.000000 3 C 2.437724 1.392686 0.000000 4 C 2.793615 2.413010 1.402700 0.000000 5 C 2.413010 2.793615 2.429338 1.395566 0.000000 6 C 1.392686 2.437724 2.819011 2.429338 1.402700 7 C 1.491054 2.458253 3.755776 4.280594 3.816986 8 C 2.458252 1.491054 2.553949 3.816986 4.280594 9 H 3.428484 2.158851 1.088392 2.165077 3.414598 10 H 3.883044 3.398489 2.158764 1.089447 2.157439 11 H 3.398489 3.883044 3.415382 2.157439 1.089447 12 H 2.158851 3.428484 3.907392 3.414598 2.165077 13 H 2.161912 3.163442 4.399691 4.834544 4.258050 14 H 3.163442 2.161912 2.961238 4.258050 4.834543 15 S 2.596608 2.596608 3.954152 4.948237 4.948237 16 O 3.413336 3.413336 4.631955 5.585676 5.585676 17 O 3.646676 3.646677 4.969407 6.005986 6.005986 18 H 2.163650 3.277742 4.479415 4.827273 4.164681 19 H 3.277742 2.163650 2.833750 4.164681 4.827274 6 7 8 9 10 6 C 0.000000 7 C 2.553949 0.000000 8 C 3.755776 2.690020 0.000000 9 H 3.907392 4.616874 2.806567 0.000000 10 H 3.415382 5.369667 4.706300 2.486761 0.000000 11 H 2.158764 4.706300 5.369667 4.312455 2.484762 12 H 1.088392 2.806567 4.616874 4.995764 4.312455 13 H 2.961238 1.109615 3.366764 5.266056 5.907842 14 H 4.399691 3.366764 1.109615 2.994494 5.056649 15 S 3.954152 1.780401 1.780401 4.464260 5.970735 16 O 4.631956 2.638895 2.638894 5.074576 6.561697 17 O 4.969407 2.643772 2.643772 5.385432 7.015297 18 H 2.833750 1.109252 3.565777 5.384520 5.897511 19 H 4.479415 3.565778 1.109252 2.768567 4.916564 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056649 2.994493 0.000000 14 H 5.907841 5.266055 3.756052 0.000000 15 S 5.970735 4.464260 2.430332 2.430332 0.000000 16 O 6.561698 5.074577 3.489005 3.489005 1.445867 17 O 7.015296 5.385432 2.711810 2.711810 1.446556 18 H 4.916564 2.768567 1.749749 4.370022 2.430341 19 H 5.897511 5.384521 4.370022 1.749749 2.430341 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735882 3.339962 0.000000 19 H 2.735882 3.339962 4.269236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225975 0.6803113 0.6043398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2104075545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100877329949 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047980 -0.000009877 0.000232458 2 6 0.000047978 0.000010106 0.000232460 3 6 0.000043011 -0.000021122 -0.000060728 4 6 0.000030814 0.000008895 -0.000375234 5 6 0.000030813 -0.000009264 -0.000375200 6 6 0.000043009 0.000021062 -0.000060734 7 6 0.000043333 -0.000028129 0.000466783 8 6 0.000043330 0.000028591 0.000466757 9 1 0.000003385 -0.000001876 -0.000005383 10 1 -0.000007580 -0.000003376 -0.000052893 11 1 -0.000007581 0.000003324 -0.000052888 12 1 0.000003385 0.000001871 -0.000005378 13 1 0.000009583 -0.000017189 0.000076190 14 1 0.000009580 0.000017274 0.000076175 15 16 -0.000130974 0.000000036 0.000068024 16 8 -0.000775517 -0.000000144 -0.000247510 17 8 0.000547434 -0.000000222 -0.000472988 18 1 0.000009007 0.000038800 0.000045021 19 1 0.000009010 -0.000038759 0.000045068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775517 RMS 0.000191160 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 = 0.022894327 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.31666 # 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 0.735916 -0.710007 -0.159927 2 6 0 0.735891 0.709874 -0.160629 3 6 0 1.940227 1.409395 -0.161475 4 6 0 3.148951 0.697774 -0.155126 5 6 0 3.148975 -0.697818 -0.154436 6 6 0 1.940276 -1.409487 -0.160081 7 6 0 -0.612428 -1.345622 -0.127817 8 6 0 -0.612474 1.345474 -0.129148 9 1 0 1.945887 2.497776 -0.161244 10 1 0 4.092474 1.242392 -0.148312 11 1 0 4.092517 -1.242397 -0.147083 12 1 0 1.945973 -2.497868 -0.158774 13 1 0 -0.831179 -1.887961 -1.070890 14 1 0 -0.831244 1.886873 -1.072756 15 16 0 -1.742425 0.000048 0.158068 16 8 0 -2.143934 0.000728 1.547118 17 8 0 -2.765163 -0.000475 -0.864970 18 1 0 -0.679847 -2.127945 0.655786 19 1 0 -0.679920 2.128569 0.653682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419881 0.000000 3 C 2.437669 1.392751 0.000000 4 C 2.793673 2.413096 1.402661 0.000000 5 C 2.413096 2.793673 2.429293 1.395592 0.000000 6 C 1.392751 2.437669 2.818882 2.429293 1.402661 7 C 1.490995 2.458476 3.755968 4.280675 3.816871 8 C 2.458476 1.490995 2.553706 3.816871 4.280675 9 H 3.428397 2.158862 1.088396 2.165042 3.414570 10 H 3.883102 3.398584 2.158756 1.089446 2.157463 11 H 3.398584 3.883102 3.415341 2.157463 1.089446 12 H 2.158862 3.428397 3.907267 3.414570 2.165042 13 H 2.161762 3.167496 4.402304 4.833847 4.254169 14 H 3.167496 2.161762 2.956260 4.254169 4.833848 15 S 2.597589 2.597589 3.956045 4.950805 4.950805 16 O 3.422379 3.422379 4.645859 5.603404 5.603404 17 O 3.641163 3.641163 4.962191 5.997347 5.997347 18 H 2.163404 3.274761 4.477217 4.827210 4.166725 19 H 3.274761 2.163404 2.836700 4.166725 4.827210 6 7 8 9 10 6 C 0.000000 7 C 2.553706 0.000000 8 C 3.755968 2.691096 0.000000 9 H 3.907267 4.617120 2.806073 0.000000 10 H 3.415341 5.369761 4.706116 2.486763 0.000000 11 H 2.158756 4.706116 5.369761 4.312438 2.484790 12 H 1.088396 2.806073 4.617120 4.995644 4.312438 13 H 2.956260 1.109671 3.374879 5.270128 5.906998 14 H 4.402305 3.374879 1.109671 2.986054 5.051035 15 S 3.956045 1.780295 1.780295 4.465899 5.973553 16 O 4.645859 2.638859 2.638859 5.087277 6.580957 17 O 4.962191 2.643309 2.643309 5.378707 7.006104 18 H 2.836700 1.109328 3.561642 5.381386 5.897524 19 H 4.477217 3.561642 1.109328 2.774037 4.919781 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.051035 2.986054 0.000000 14 H 5.906998 5.270128 3.774834 0.000000 15 S 5.973553 4.465899 2.430079 2.430079 0.000000 16 O 6.580957 5.087277 3.484886 3.484886 1.445915 17 O 7.006105 5.378707 2.710221 2.710221 1.446582 18 H 4.919781 2.774037 1.749829 4.373733 2.430051 19 H 5.897524 5.381385 4.373732 1.749829 2.430051 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732997 3.344752 0.000000 19 H 2.732996 3.344752 4.256514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232123 0.6797567 0.6038015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1783015828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100973742169 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=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-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 0.000044592 -0.000010117 0.000215756 2 6 0.000044592 0.000010336 0.000215732 3 6 0.000037502 -0.000020765 -0.000056781 4 6 0.000022947 0.000008865 -0.000348690 5 6 0.000022947 -0.000009209 -0.000348702 6 6 0.000037504 0.000020711 -0.000056801 7 6 0.000039287 -0.000025634 0.000435832 8 6 0.000039287 0.000026069 0.000435807 9 1 0.000002937 -0.000001848 -0.000005021 10 1 -0.000008345 -0.000003358 -0.000049062 11 1 -0.000008343 0.000003308 -0.000049072 12 1 0.000002938 0.000001843 -0.000005028 13 1 0.000009157 -0.000014662 0.000073005 14 1 0.000009159 0.000014725 0.000072991 15 16 -0.000119285 0.000000024 0.000063399 16 8 -0.000715433 -0.000000128 -0.000243390 17 8 0.000521751 -0.000000202 -0.000430785 18 1 0.000008403 0.000037916 0.000040390 19 1 0.000008403 -0.000037874 0.000040420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715433 RMS 0.000177991 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 = 0.024739825 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.56095 # 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 0.736810 -0.709959 -0.153812 2 6 0 0.736785 0.709832 -0.154514 3 6 0 1.941174 1.409333 -0.163093 4 6 0 3.149910 0.697781 -0.164994 5 6 0 3.149934 -0.697836 -0.164304 6 6 0 1.941222 -1.409427 -0.161699 7 6 0 -0.611051 -1.346122 -0.115461 8 6 0 -0.611097 1.345986 -0.116792 9 1 0 1.946794 2.497719 -0.162954 10 1 0 4.093458 1.242397 -0.164794 11 1 0 4.093501 -1.242419 -0.163566 12 1 0 1.946880 -2.497812 -0.160485 13 1 0 -0.829511 -1.897305 -1.053521 14 1 0 -0.829576 1.896233 -1.055397 15 16 0 -1.743215 0.000048 0.158633 16 8 0 -2.159487 0.000726 1.543380 17 8 0 -2.755070 -0.000480 -0.875199 18 1 0 -0.677277 -2.121435 0.675282 19 1 0 -0.677350 2.122078 0.673183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419792 0.000000 3 C 2.437618 1.392813 0.000000 4 C 2.793727 2.413177 1.402623 0.000000 5 C 2.413177 2.793727 2.429251 1.395617 0.000000 6 C 1.392813 2.437618 2.818761 2.429251 1.402623 7 C 1.490940 2.458686 3.756149 4.280750 3.816761 8 C 2.458686 1.490940 2.553477 3.816761 4.280750 9 H 3.428316 2.158873 1.088400 2.165010 3.414545 10 H 3.883156 3.398674 2.158749 1.089445 2.157485 11 H 3.398674 3.883156 3.415304 2.157485 1.089445 12 H 2.158873 3.428316 3.907150 3.414545 2.165010 13 H 2.161625 3.171539 4.404930 4.833191 4.250342 14 H 3.171539 2.161625 2.951327 4.250342 4.833191 15 S 2.598510 2.598510 3.957816 4.953204 4.953204 16 O 3.431336 3.431336 4.659575 5.620864 5.620865 17 O 3.635517 3.635517 4.954733 5.988384 5.988384 18 H 2.163169 3.271728 4.474984 4.827152 4.168822 19 H 3.271729 2.163169 2.839724 4.168823 4.827153 6 7 8 9 10 6 C 0.000000 7 C 2.553477 0.000000 8 C 3.756149 2.692109 0.000000 9 H 3.907150 4.617352 2.805606 0.000000 10 H 3.415304 5.369848 4.705940 2.486765 0.000000 11 H 2.158749 4.705940 5.369848 4.312421 2.484816 12 H 1.088400 2.805606 4.617352 4.995532 4.312421 13 H 2.951327 1.109722 3.382913 5.274203 5.906199 14 H 4.404930 3.382913 1.109722 2.977662 5.045487 15 S 3.957816 1.780196 1.780196 4.467431 5.976184 16 O 4.659576 2.638827 2.638827 5.099813 6.599918 17 O 4.954733 2.642872 2.642872 5.371761 6.996553 18 H 2.839724 1.109401 3.557354 5.378194 5.897542 19 H 4.474984 3.557355 1.109401 2.779634 4.923074 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045487 2.977661 0.000000 14 H 5.906198 5.274202 3.793538 0.000000 15 S 5.976185 4.467431 2.429840 2.429840 0.000000 16 O 6.599919 5.099814 3.480697 3.480697 1.445962 17 O 6.996553 5.371761 2.708786 2.708786 1.446603 18 H 4.923074 2.779635 1.749905 4.377225 2.429782 19 H 5.897543 5.378195 4.377225 1.749905 2.429782 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730221 3.349577 0.000000 19 H 2.730221 3.349576 4.243514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237812 0.6792387 0.6032988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1482999500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.101063309797 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.52D-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 0.000041366 -0.000010377 0.000199397 2 6 0.000041364 0.000010571 0.000199412 3 6 0.000032389 -0.000020433 -0.000052841 4 6 0.000015831 0.000008813 -0.000322674 5 6 0.000015830 -0.000009132 -0.000322645 6 6 0.000032386 0.000020381 -0.000052855 7 6 0.000035335 -0.000023278 0.000405139 8 6 0.000035332 0.000023678 0.000405112 9 1 0.000002525 -0.000001821 -0.000004675 10 1 -0.000009029 -0.000003339 -0.000045323 11 1 -0.000009031 0.000003295 -0.000045319 12 1 0.000002524 0.000001817 -0.000004668 13 1 0.000008756 -0.000012154 0.000069789 14 1 0.000008754 0.000012233 0.000069778 15 16 -0.000108527 0.000000036 0.000058872 16 8 -0.000656705 -0.000000139 -0.000238375 17 8 0.000495290 -0.000000184 -0.000389759 18 1 0.000007803 0.000036969 0.000035794 19 1 0.000007806 -0.000036936 0.000035840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656705 RMS 0.000165059 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 = 0.026843034 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.80524 # 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 0.737682 -0.709915 -0.147711 2 6 0 0.737658 0.709794 -0.148413 3 6 0 1.942044 1.409276 -0.164716 4 6 0 3.150736 0.697788 -0.174847 5 6 0 3.150760 -0.697852 -0.174157 6 6 0 1.942093 -1.409371 -0.163322 7 6 0 -0.609685 -1.346591 -0.103072 8 6 0 -0.609731 1.346467 -0.104404 9 1 0 1.947627 2.497666 -0.164671 10 1 0 4.094263 1.242401 -0.181245 11 1 0 4.094306 -1.242439 -0.180016 12 1 0 1.947713 -2.497760 -0.162200 13 1 0 -0.827871 -1.906604 -1.036008 14 1 0 -0.827937 1.905550 -1.037892 15 16 0 -1.743946 0.000049 0.159196 16 8 0 -2.174943 0.000724 1.539480 17 8 0 -2.744794 -0.000485 -0.885320 18 1 0 -0.674718 -2.114787 0.694779 19 1 0 -0.674790 2.115450 0.692688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419708 0.000000 3 C 2.437570 1.392871 0.000000 4 C 2.793777 2.413253 1.402588 0.000000 5 C 2.413253 2.793777 2.429212 1.395641 0.000000 6 C 1.392871 2.437570 2.818648 2.429212 1.402588 7 C 1.490888 2.458883 3.756318 4.280818 3.816655 8 C 2.458883 1.490888 2.553261 3.816655 4.280818 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883207 3.398757 2.158742 1.089444 2.157506 11 H 3.398757 3.883207 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907041 3.414521 2.164979 13 H 2.161503 3.175569 4.407566 4.832574 4.246572 14 H 3.175570 2.161503 2.946442 4.246572 4.832574 15 S 2.599369 2.599369 3.959465 4.955435 4.955435 16 O 3.440205 3.440205 4.673103 5.638056 5.638056 17 O 3.629738 3.629738 4.947034 5.979099 5.979100 18 H 2.162945 3.268644 4.472717 4.827103 4.170975 19 H 3.268644 2.162945 2.842824 4.170975 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.553261 0.000000 8 C 3.756318 2.693059 0.000000 9 H 3.907041 4.617569 2.805168 0.000000 10 H 3.415268 5.369927 4.705773 2.486767 0.000000 11 H 2.158742 4.705773 5.369927 4.312406 2.484840 12 H 1.088404 2.805168 4.617569 4.995427 4.312406 13 H 2.946442 1.109770 3.390862 5.278277 5.905443 14 H 4.407567 3.390862 1.109770 2.969322 5.040007 15 S 3.959465 1.780104 1.780104 4.468857 5.978630 16 O 4.673103 2.638801 2.638801 5.112184 6.618580 17 O 4.947034 2.642462 2.642462 5.364597 6.986644 18 H 2.842824 1.109469 3.552914 5.374948 5.897568 19 H 4.472717 3.552914 1.109469 2.785359 4.926444 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.040007 2.969322 0.000000 14 H 5.905444 5.278277 3.812155 0.000000 15 S 5.978630 4.468857 2.429615 2.429615 0.000000 16 O 6.618580 5.112184 3.476441 3.476441 1.446010 17 O 6.986644 5.364597 2.707506 2.707506 1.446621 18 H 4.926444 2.785359 1.749977 4.380496 2.429533 19 H 5.897568 5.374948 4.380495 1.749977 2.429533 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 2.727560 3.354431 0.000000 19 H 2.727559 3.354431 4.230238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243055 0.6787574 0.6028316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1204027280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000128 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) = -0.101146138684 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=4.38D-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 0.000038278 -0.000010607 0.000183426 2 6 0.000038280 0.000010793 0.000183404 3 6 0.000027683 -0.000020122 -0.000048909 4 6 0.000009426 0.000008766 -0.000297071 5 6 0.000009427 -0.000009059 -0.000297084 6 6 0.000027685 0.000020076 -0.000048928 7 6 0.000031496 -0.000021076 0.000374694 8 6 0.000031497 0.000021450 0.000374673 9 1 0.000002145 -0.000001796 -0.000004311 10 1 -0.000009637 -0.000003323 -0.000041640 11 1 -0.000009636 0.000003281 -0.000041651 12 1 0.000002146 0.000001792 -0.000004319 13 1 0.000008370 -0.000009701 0.000066537 14 1 0.000008371 0.000009759 0.000066528 15 16 -0.000098662 0.000000016 0.000054391 16 8 -0.000599316 -0.000000118 -0.000232394 17 8 0.000468031 -0.000000162 -0.000349910 18 1 0.000007207 0.000035967 0.000031269 19 1 0.000007208 -0.000035934 0.000031296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599316 RMS 0.000152350 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 = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.029249626 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.04953 # 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 0.738533 -0.709873 -0.141624 2 6 0 0.738509 0.709758 -0.142326 3 6 0 1.942839 1.409223 -0.166344 4 6 0 3.151430 0.697795 -0.184686 5 6 0 3.151454 -0.697868 -0.183996 6 6 0 1.942887 -1.409320 -0.164951 7 6 0 -0.608330 -1.347027 -0.090653 8 6 0 -0.608376 1.346916 -0.091985 9 1 0 1.948385 2.497616 -0.166389 10 1 0 4.094891 1.242404 -0.197663 11 1 0 4.094934 -1.242458 -0.196435 12 1 0 1.948471 -2.497712 -0.163920 13 1 0 -0.826260 -1.915854 -1.018352 14 1 0 -0.826326 1.914818 -1.020247 15 16 0 -1.744618 0.000049 0.159755 16 8 0 -2.190300 0.000722 1.535417 17 8 0 -2.734336 -0.000490 -0.895332 18 1 0 -0.672170 -2.108003 0.714274 19 1 0 -0.672242 2.108685 0.712188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419631 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793824 2.413323 1.402555 0.000000 5 C 2.413323 2.793824 2.429176 1.395663 0.000000 6 C 1.392925 2.437525 2.818543 2.429176 1.402555 7 C 1.490840 2.459066 3.756475 4.280880 3.816556 8 C 2.459066 1.490840 2.553059 3.816556 4.280880 9 H 3.428168 2.158892 1.088408 2.164951 3.414500 10 H 3.883254 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883254 3.415235 2.157526 1.089443 12 H 2.158892 3.428168 3.906940 3.414500 2.164951 13 H 2.161394 3.179585 4.410211 4.831996 4.242859 14 H 3.179585 2.161394 2.941607 4.242859 4.831995 15 S 2.600165 2.600165 3.960991 4.957497 4.957497 16 O 3.448981 3.448981 4.686438 5.654975 5.654975 17 O 3.623827 3.623827 4.939097 5.969494 5.969494 18 H 2.162732 3.265509 4.470417 4.827064 4.173184 19 H 3.265509 2.162732 2.846000 4.173184 4.827064 6 7 8 9 10 6 C 0.000000 7 C 2.553059 0.000000 8 C 3.756475 2.693943 0.000000 9 H 3.906940 4.617771 2.804759 0.000000 10 H 3.415235 5.369999 4.705615 2.486770 0.000000 11 H 2.158735 4.705615 5.369999 4.312393 2.484862 12 H 1.088408 2.804759 4.617771 4.995329 4.312393 13 H 2.941606 1.109813 3.398720 5.282350 5.904732 14 H 4.410211 3.398720 1.109813 2.961038 5.034596 15 S 3.960991 1.780019 1.780019 4.470177 5.980891 16 O 4.686438 2.638780 2.638780 5.124386 6.636939 17 O 4.939097 2.642077 2.642077 5.357216 6.976379 18 H 2.846000 1.109534 3.548321 5.371647 5.897603 19 H 4.470417 3.548321 1.109534 2.791210 4.929892 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034596 2.961038 0.000000 14 H 5.904731 5.282349 3.830673 0.000000 15 S 5.980891 4.470177 2.429404 2.429404 0.000000 16 O 6.636940 5.124387 3.472119 3.472119 1.446057 17 O 6.976379 5.357216 2.706383 2.706383 1.446634 18 H 4.929892 2.791210 1.750045 4.383538 2.429304 19 H 5.897603 5.371648 4.383538 1.750045 2.429304 16 17 18 19 16 O 0.000000 17 O 2.490887 0.000000 18 H 2.725016 3.359311 0.000000 19 H 2.725016 3.359311 4.216688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247860 0.6783126 0.6023998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0946080132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.101222327922 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 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 0.000035364 -0.000010882 0.000167741 2 6 0.000035364 0.000011047 0.000167746 3 6 0.000023328 -0.000019835 -0.000044975 4 6 0.000003743 0.000008669 -0.000271943 5 6 0.000003744 -0.000008938 -0.000271912 6 6 0.000023326 0.000019791 -0.000044993 7 6 0.000027746 -0.000019016 0.000344483 8 6 0.000027745 0.000019355 0.000344466 9 1 0.000001801 -0.000001773 -0.000003964 10 1 -0.000010168 -0.000003306 -0.000038044 11 1 -0.000010170 0.000003269 -0.000038038 12 1 0.000001800 0.000001770 -0.000003959 13 1 0.000008003 -0.000007274 0.000063253 14 1 0.000008003 0.000007345 0.000063245 15 16 -0.000089631 0.000000033 0.000049983 16 8 -0.000543220 -0.000000130 -0.000225490 17 8 0.000439979 -0.000000149 -0.000311203 18 1 0.000006620 0.000034900 0.000026780 19 1 0.000006621 -0.000034875 0.000026822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543220 RMS 0.000139854 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 = 0.032035988 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.29382 # 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 0.739362 -0.709834 -0.135548 2 6 0 0.739338 0.709725 -0.136250 3 6 0 1.943557 1.409173 -0.167976 4 6 0 3.151993 0.697800 -0.194511 5 6 0 3.152017 -0.697884 -0.193821 6 6 0 1.943605 -1.409272 -0.166583 7 6 0 -0.606986 -1.347430 -0.078206 8 6 0 -0.607033 1.347331 -0.079538 9 1 0 1.949068 2.497570 -0.168110 10 1 0 4.095341 1.242406 -0.214052 11 1 0 4.095384 -1.242476 -0.212823 12 1 0 1.949154 -2.497668 -0.165640 13 1 0 -0.824675 -1.925050 -1.000560 14 1 0 -0.824742 1.924032 -1.002463 15 16 0 -1.745231 0.000049 0.160310 16 8 0 -2.205554 0.000719 1.531192 17 8 0 -2.723697 -0.000494 -0.905233 18 1 0 -0.669635 -2.101083 0.733756 19 1 0 -0.669707 2.101784 0.731679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419559 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413388 1.402524 0.000000 5 C 2.413388 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818446 2.429142 1.402524 7 C 1.490795 2.459236 3.756619 4.280936 3.816462 8 C 2.459236 1.490795 2.552872 3.816462 4.280936 9 H 3.428103 2.158901 1.088411 2.164924 3.414480 10 H 3.883298 3.398906 2.158729 1.089442 2.157544 11 H 3.398906 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428103 3.906846 3.414480 2.164924 13 H 2.161298 3.183584 4.412862 4.831454 4.239204 14 H 3.183584 2.161298 2.936822 4.239204 4.831454 15 S 2.600898 2.600898 3.962393 4.959391 4.959391 16 O 3.457664 3.457664 4.699579 5.671621 5.671621 17 O 3.617784 3.617784 4.930920 5.959570 5.959570 18 H 2.162530 3.262324 4.468086 4.827035 4.175451 19 H 3.262324 2.162530 2.849252 4.175451 4.827035 6 7 8 9 10 6 C 0.000000 7 C 2.552872 0.000000 8 C 3.756619 2.694761 0.000000 9 H 3.906846 4.617956 2.804380 0.000000 10 H 3.415204 5.370064 4.705467 2.486772 0.000000 11 H 2.158729 4.705467 5.370064 4.312380 2.484883 12 H 1.088411 2.804380 4.617956 4.995239 4.312380 13 H 2.936822 1.109852 3.406483 5.286416 5.904061 14 H 4.412862 3.406483 1.109852 2.952814 5.029257 15 S 3.962393 1.779941 1.779941 4.471389 5.982966 16 O 4.699579 2.638766 2.638766 5.136417 6.654994 17 O 4.930920 2.641718 2.641718 5.349618 6.965761 18 H 2.849252 1.109595 3.543575 5.368294 5.897649 19 H 4.468086 3.543575 1.109595 2.797186 4.933419 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029257 2.952815 0.000000 14 H 5.904062 5.286417 3.849082 0.000000 15 S 5.982966 4.471389 2.429208 2.429208 0.000000 16 O 6.654994 5.136417 3.467734 3.467734 1.446104 17 O 6.965761 5.349618 2.705418 2.705418 1.446643 18 H 4.933419 2.797186 1.750108 4.386350 2.429096 19 H 5.897648 5.368294 4.386350 1.750108 2.429096 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722595 3.364213 0.000000 19 H 2.722595 3.364213 4.202868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252238 0.6779043 0.6020033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0709129474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.101291969716 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=1.38D-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 0.000032580 -0.000011114 0.000152392 2 6 0.000032580 0.000011268 0.000152373 3 6 0.000019387 -0.000019570 -0.000041064 4 6 -0.000001272 0.000008598 -0.000247180 5 6 -0.000001273 -0.000008841 -0.000247188 6 6 0.000019389 0.000019530 -0.000041081 7 6 0.000024091 -0.000017104 0.000314490 8 6 0.000024091 0.000017419 0.000314473 9 1 0.000001486 -0.000001753 -0.000003603 10 1 -0.000010630 -0.000003292 -0.000034487 11 1 -0.000010628 0.000003256 -0.000034497 12 1 0.000001487 0.000001749 -0.000003611 13 1 0.000007650 -0.000004903 0.000059932 14 1 0.000007651 0.000004954 0.000059928 15 16 -0.000081476 0.000000011 0.000045713 16 8 -0.000488347 -0.000000107 -0.000217748 17 8 0.000411158 -0.000000125 -0.000273594 18 1 0.000006037 0.000033779 0.000022362 19 1 0.000006038 -0.000033755 0.000022388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488347 RMS 0.000127562 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 = 0.035306843 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.53811 # 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 0.740169 -0.709798 -0.129484 2 6 0 0.740144 0.709695 -0.130186 3 6 0 1.944198 1.409128 -0.169611 4 6 0 3.152423 0.697805 -0.204322 5 6 0 3.152447 -0.697898 -0.203632 6 6 0 1.944247 -1.409228 -0.168218 7 6 0 -0.605655 -1.347798 -0.065733 8 6 0 -0.605701 1.347712 -0.067066 9 1 0 1.949677 2.497528 -0.169832 10 1 0 4.095615 1.242408 -0.230411 11 1 0 4.095657 -1.242494 -0.229183 12 1 0 1.949763 -2.497628 -0.167363 13 1 0 -0.823117 -1.934187 -0.982633 14 1 0 -0.823184 1.933186 -0.984545 15 16 0 -1.745786 0.000049 0.160861 16 8 0 -2.220704 0.000717 1.526804 17 8 0 -2.712880 -0.000499 -0.915021 18 1 0 -0.667115 -2.094029 0.753223 19 1 0 -0.667187 2.094750 0.751152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419493 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793907 2.413447 1.402496 0.000000 5 C 2.413447 2.793907 2.429112 1.395703 0.000000 6 C 1.393021 2.437446 2.818357 2.429112 1.402496 7 C 1.490755 2.459392 3.756752 4.280987 3.816375 8 C 2.459392 1.490755 2.552699 3.816375 4.280987 9 H 3.428043 2.158909 1.088414 2.164900 3.414461 10 H 3.883337 3.398972 2.158723 1.089441 2.157560 11 H 3.398972 3.883337 3.415176 2.157560 1.089441 12 H 2.158909 3.428043 3.906761 3.414461 2.164900 13 H 2.161216 3.187564 4.415518 4.830950 4.235607 14 H 3.187564 2.161216 2.932091 4.235607 4.830950 15 S 2.601568 2.601568 3.963673 4.961117 4.961117 16 O 3.466251 3.466250 4.712522 5.687990 5.687990 17 O 3.611609 3.611609 4.922506 5.949329 5.949329 18 H 2.162341 3.259089 4.465724 4.827018 4.177776 19 H 3.259089 2.162341 2.852580 4.177776 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552699 0.000000 8 C 3.756752 2.695510 0.000000 9 H 3.906761 4.618126 2.804032 0.000000 10 H 3.415176 5.370123 4.705331 2.486774 0.000000 11 H 2.158723 4.705331 5.370123 4.312368 2.484902 12 H 1.088414 2.804032 4.618126 4.995156 4.312368 13 H 2.932091 1.109886 3.414146 5.290476 5.903433 14 H 4.415518 3.414146 1.109886 2.944656 5.023990 15 S 3.963673 1.779870 1.779870 4.472494 5.984857 16 O 4.712522 2.638760 2.638760 5.148274 6.672742 17 O 4.922506 2.641383 2.641383 5.341806 6.954791 18 H 2.852580 1.109652 3.538676 5.364889 5.897706 19 H 4.465724 3.538676 1.109652 2.803287 4.937027 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023990 2.944655 0.000000 14 H 5.903433 5.290476 3.867374 0.000000 15 S 5.984857 4.472494 2.429026 2.429026 0.000000 16 O 6.672742 5.148274 3.463290 3.463290 1.446150 17 O 6.954791 5.341806 2.704612 2.704612 1.446649 18 H 4.937027 2.803288 1.750166 4.388925 2.428907 19 H 5.897707 5.364889 4.388925 1.750166 2.428907 16 17 18 19 16 O 0.000000 17 O 2.490933 0.000000 18 H 2.720299 3.369134 0.000000 19 H 2.720299 3.369134 4.188780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256198 0.6775323 0.6016422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0493196630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355149296 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029933 -0.000011332 0.000137294 2 6 0.000029933 0.000011467 0.000137289 3 6 0.000015839 -0.000019327 -0.000037154 4 6 -0.000005633 0.000008529 -0.000222822 5 6 -0.000005632 -0.000008751 -0.000222797 6 6 0.000015836 0.000019291 -0.000037171 7 6 0.000020533 -0.000015359 0.000284698 8 6 0.000020532 0.000015639 0.000284683 9 1 0.000001207 -0.000001733 -0.000003264 10 1 -0.000011018 -0.000003276 -0.000031007 11 1 -0.000011020 0.000003246 -0.000031005 12 1 0.000001206 0.000001730 -0.000003260 13 1 0.000007313 -0.000002562 0.000056575 14 1 0.000007311 0.000002626 0.000056572 15 16 -0.000074058 0.000000029 0.000041526 16 8 -0.000434705 -0.000000121 -0.000209031 17 8 0.000381492 -0.000000113 -0.000237134 18 1 0.000005464 0.000032595 0.000017984 19 1 0.000005466 -0.000032579 0.000018023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434705 RMS 0.000115462 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 = 0.039182086 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.78240 # 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 0.740953 -0.709765 -0.123429 2 6 0 0.740929 0.709668 -0.124131 3 6 0 1.944763 1.409087 -0.171248 4 6 0 3.152722 0.697809 -0.214119 5 6 0 3.152746 -0.697911 -0.213428 6 6 0 1.944811 -1.409189 -0.169854 7 6 0 -0.604335 -1.348132 -0.053237 8 6 0 -0.604381 1.348058 -0.054570 9 1 0 1.950211 2.497490 -0.171557 10 1 0 4.095712 1.242408 -0.246743 11 1 0 4.095754 -1.242510 -0.245513 12 1 0 1.950297 -2.497591 -0.169087 13 1 0 -0.821584 -1.943260 -0.964576 14 1 0 -0.821651 1.942277 -0.966497 15 16 0 -1.746282 0.000050 0.161408 16 8 0 -2.235747 0.000714 1.522254 17 8 0 -2.701887 -0.000504 -0.924695 18 1 0 -0.664611 -2.086844 0.772666 19 1 0 -0.664683 2.087584 0.770603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793943 2.413501 1.402470 0.000000 5 C 2.413501 2.793943 2.429084 1.395720 0.000000 6 C 1.393063 2.437412 2.818277 2.429084 1.402470 7 C 1.490718 2.459533 3.756872 4.281032 3.816295 8 C 2.459533 1.490718 2.552543 3.816295 4.281032 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883373 3.399031 2.158718 1.089441 2.157576 11 H 3.399031 3.883373 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906683 3.414445 2.164878 13 H 2.161148 3.191524 4.418176 4.830481 4.232071 14 H 3.191524 2.161148 2.927415 4.232071 4.830481 15 S 2.602174 2.602174 3.964828 4.962674 4.962674 16 O 3.474738 3.474738 4.725265 5.704081 5.704081 17 O 3.605305 3.605305 4.913856 5.938771 5.938771 18 H 2.162163 3.255806 4.463333 4.827015 4.180160 19 H 3.255806 2.162163 2.855985 4.180160 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552543 0.000000 8 C 3.756872 2.696190 0.000000 9 H 3.906683 4.618280 2.803716 0.000000 10 H 3.415150 5.370175 4.705206 2.486776 0.000000 11 H 2.158718 4.705206 5.370175 4.312357 2.484918 12 H 1.088416 2.803716 4.618280 4.995082 4.312357 13 H 2.927415 1.109916 3.421705 5.294525 5.902844 14 H 4.418176 3.421705 1.109916 2.936565 5.018797 15 S 3.964828 1.779806 1.779806 4.473493 5.986563 16 O 4.725265 2.638762 2.638762 5.159955 6.690181 17 O 4.913856 2.641072 2.641072 5.333779 6.943471 18 H 2.855985 1.109705 3.533624 5.361434 5.897778 19 H 4.463333 3.533624 1.109705 2.809512 4.940716 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018797 2.936565 0.000000 14 H 5.902844 5.294525 3.885538 0.000000 15 S 5.986563 4.473493 2.428860 2.428860 0.000000 16 O 6.690181 5.159954 3.458789 3.458789 1.446195 17 O 6.943471 5.333779 2.703966 2.703966 1.446651 18 H 4.940716 2.809512 1.750220 4.391261 2.428739 19 H 5.897778 5.361434 4.391261 1.750220 2.428739 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718133 3.374069 0.000000 19 H 2.718133 3.374069 4.174429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259749 0.6771967 0.6013163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0298251927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.101411944678 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-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 0.000027422 -0.000011540 0.000122443 2 6 0.000027422 0.000011664 0.000122428 3 6 0.000012662 -0.000019111 -0.000033253 4 6 -0.000009347 0.000008466 -0.000198781 5 6 -0.000009346 -0.000008662 -0.000198791 6 6 0.000012664 0.000019078 -0.000033272 7 6 0.000017066 -0.000013765 0.000255093 8 6 0.000017066 0.000014019 0.000255081 9 1 0.000000957 -0.000001716 -0.000002907 10 1 -0.000011339 -0.000003265 -0.000027569 11 1 -0.000011337 0.000003237 -0.000027576 12 1 0.000000958 0.000001713 -0.000002913 13 1 0.000006986 -0.000000282 0.000053181 14 1 0.000006987 0.000000326 0.000053181 15 16 -0.000067407 0.000000007 0.000037408 16 8 -0.000382235 -0.000000094 -0.000199396 17 8 0.000351025 -0.000000091 -0.000201734 18 1 0.000004898 0.000031357 0.000013675 19 1 0.000004899 -0.000031341 0.000013699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382235 RMS 0.000103548 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 = 0.043874409 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.02669 # 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 0.741715 -0.709735 -0.117383 2 6 0 0.741691 0.709644 -0.118085 3 6 0 1.945250 1.409051 -0.172885 4 6 0 3.152890 0.697812 -0.223902 5 6 0 3.152914 -0.697924 -0.223212 6 6 0 1.945299 -1.409154 -0.171492 7 6 0 -0.603028 -1.348431 -0.040719 8 6 0 -0.603074 1.348369 -0.042053 9 1 0 1.950670 2.497456 -0.173280 10 1 0 4.095632 1.242407 -0.263046 11 1 0 4.095675 -1.242526 -0.261818 12 1 0 1.950756 -2.497558 -0.170810 13 1 0 -0.820076 -1.952265 -0.946393 14 1 0 -0.820143 1.951299 -0.948323 15 16 0 -1.746720 0.000050 0.161951 16 8 0 -2.250681 0.000712 1.517543 17 8 0 -2.690718 -0.000508 -0.934252 18 1 0 -0.662126 -2.079529 0.792081 19 1 0 -0.662198 2.080288 0.790024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419380 0.000000 3 C 2.437382 1.393100 0.000000 4 C 2.793975 2.413549 1.402447 0.000000 5 C 2.413549 2.793975 2.429059 1.395736 0.000000 6 C 1.393100 2.437382 2.818205 2.429059 1.402447 7 C 1.490685 2.459660 3.756979 4.281072 3.816223 8 C 2.459660 1.490685 2.552402 3.816223 4.281072 9 H 3.427940 2.158923 1.088419 2.164859 3.414430 10 H 3.883406 3.399084 2.158713 1.089440 2.157589 11 H 3.399084 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427940 3.906614 3.414430 2.164859 13 H 2.161094 3.195461 4.420835 4.830047 4.228594 14 H 3.195461 2.161094 2.922797 4.228594 4.830047 15 S 2.602716 2.602716 3.965860 4.964064 4.964064 16 O 3.483124 3.483124 4.737806 5.719891 5.719891 17 O 3.598871 3.598871 4.904971 5.927900 5.927900 18 H 2.161997 3.252474 4.460914 4.827027 4.182605 19 H 3.252475 2.161997 2.859465 4.182605 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552402 0.000000 8 C 3.756979 2.696800 0.000000 9 H 3.906614 4.618418 2.803432 0.000000 10 H 3.415127 5.370221 4.705094 2.486778 0.000000 11 H 2.158713 4.705094 5.370221 4.312348 2.484934 12 H 1.088419 2.803432 4.618418 4.995015 4.312348 13 H 2.922797 1.109942 3.429155 5.298561 5.902295 14 H 4.420835 3.429155 1.109942 2.928547 5.013679 15 S 3.965860 1.779749 1.779749 4.474384 5.988085 16 O 4.737806 2.638774 2.638774 5.171456 6.707309 17 O 4.904971 2.640785 2.640785 5.325541 6.931804 18 H 2.859465 1.109754 3.528420 5.357930 5.897865 19 H 4.460915 3.528420 1.109754 2.815859 4.944487 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013679 2.928547 0.000000 14 H 5.902294 5.298561 3.903565 0.000000 15 S 5.988085 4.474384 2.428709 2.428709 0.000000 16 O 6.707309 5.171457 3.454233 3.454233 1.446238 17 O 6.931804 5.325541 2.703480 2.703480 1.446649 18 H 4.944487 2.815859 1.750268 4.393353 2.428591 19 H 5.897866 5.357930 4.393354 1.750268 2.428591 16 17 18 19 16 O 0.000000 17 O 2.490970 0.000000 18 H 2.716100 3.379015 0.000000 19 H 2.716100 3.379015 4.159818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262898 0.6768973 0.6010256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0124279232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.101462426625 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=1.33D-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 0.000025044 -0.000011726 0.000107815 2 6 0.000025042 0.000011831 0.000107801 3 6 0.000009872 -0.000018912 -0.000029375 4 6 -0.000012433 0.000008405 -0.000175088 5 6 -0.000012433 -0.000008579 -0.000175064 6 6 0.000009869 0.000018884 -0.000029392 7 6 0.000013685 -0.000012328 0.000225660 8 6 0.000013683 0.000012550 0.000225643 9 1 0.000000739 -0.000001700 -0.000002566 10 1 -0.000011591 -0.000003253 -0.000024186 11 1 -0.000011593 0.000003229 -0.000024186 12 1 0.000000738 0.000001698 -0.000002564 13 1 0.000006673 0.000001967 0.000049749 14 1 0.000006672 -0.000001911 0.000049751 15 16 -0.000061533 0.000000027 0.000033375 16 8 -0.000330885 -0.000000109 -0.000188862 17 8 0.000319767 -0.000000082 -0.000167360 18 1 0.000004341 0.000030055 0.000009405 19 1 0.000004343 -0.000030046 0.000009442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330885 RMS 0.000091819 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 = 0.049675548 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.27098 # 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 0.742454 -0.709709 -0.111345 2 6 0 0.742430 0.709624 -0.112047 3 6 0 1.945661 1.409018 -0.174523 4 6 0 3.152926 0.697814 -0.233671 5 6 0 3.152950 -0.697936 -0.232981 6 6 0 1.945710 -1.409123 -0.173129 7 6 0 -0.601733 -1.348693 -0.028183 8 6 0 -0.601779 1.348644 -0.029516 9 1 0 1.951055 2.497425 -0.175002 10 1 0 4.095377 1.242406 -0.279325 11 1 0 4.095420 -1.242541 -0.278096 12 1 0 1.951141 -2.497530 -0.172532 13 1 0 -0.818591 -1.961196 -0.928089 14 1 0 -0.818658 1.960249 -0.930027 15 16 0 -1.747099 0.000050 0.162490 16 8 0 -2.265502 0.000709 1.512670 17 8 0 -2.679376 -0.000513 -0.943692 18 1 0 -0.659660 -2.072086 0.811460 19 1 0 -0.659732 2.072865 0.809411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429037 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429037 1.402426 7 C 1.490656 2.459771 3.757074 4.281107 3.816159 8 C 2.459771 1.490656 2.552278 3.816159 4.281107 9 H 3.427897 2.158928 1.088421 2.164841 3.414417 10 H 3.883434 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427897 3.906552 3.414417 2.164841 13 H 2.161053 3.199373 4.423493 4.829647 4.225179 14 H 3.199373 2.161054 2.918237 4.225179 4.829647 15 S 2.603194 2.603194 3.966768 4.965286 4.965286 16 O 3.491406 3.491406 4.750142 5.735418 5.735418 17 O 3.592309 3.592309 4.895852 5.916717 5.916717 18 H 2.161843 3.249097 4.458469 4.827055 4.185110 19 H 3.249097 2.161843 2.863021 4.185110 4.827055 6 7 8 9 10 6 C 0.000000 7 C 2.552278 0.000000 8 C 3.757074 2.697338 0.000000 9 H 3.906552 4.618540 2.803181 0.000000 10 H 3.415107 5.370262 4.704994 2.486780 0.000000 11 H 2.158709 4.704994 5.370262 4.312340 2.484947 12 H 1.088421 2.803181 4.618540 4.994956 4.312340 13 H 2.918237 1.109963 3.436492 5.302582 5.901783 14 H 4.423493 3.436492 1.109963 2.920605 5.008638 15 S 3.966768 1.779699 1.779699 4.475168 5.989422 16 O 4.750141 2.638795 2.638795 5.182777 6.724124 17 O 4.895852 2.640521 2.640521 5.317092 6.919791 18 H 2.863021 1.109799 3.523065 5.354379 5.897970 19 H 4.458469 3.523065 1.109799 2.822327 4.948340 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008638 2.920605 0.000000 14 H 5.901783 5.302582 3.921445 0.000000 15 S 5.989422 4.475168 2.428574 2.428574 0.000000 16 O 6.724123 5.182777 3.449626 3.449626 1.446281 17 O 6.919791 5.317092 2.703154 2.703154 1.446644 18 H 4.948340 2.822326 1.750310 4.395200 2.428464 19 H 5.897970 5.354379 4.395200 1.750310 2.428464 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714203 3.383966 0.000000 19 H 2.714203 3.383966 4.144951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265653 0.6766341 0.6007701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9971296379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.101506658566 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022803 -0.000011908 0.000093386 2 6 0.000022805 0.000012003 0.000093377 3 6 0.000007434 -0.000018738 -0.000025510 4 6 -0.000014892 0.000008341 -0.000151650 5 6 -0.000014893 -0.000008490 -0.000151657 6 6 0.000007436 0.000018712 -0.000025533 7 6 0.000010397 -0.000011069 0.000196364 8 6 0.000010398 0.000011264 0.000196355 9 1 0.000000547 -0.000001687 -0.000002228 10 1 -0.000011782 -0.000003243 -0.000020836 11 1 -0.000011780 0.000003222 -0.000020841 12 1 0.000000549 0.000001685 -0.000002233 13 1 0.000006364 0.000004154 0.000046278 14 1 0.000006365 -0.000004115 0.000046281 15 16 -0.000056342 0.000000000 0.000029326 16 8 -0.000280665 -0.000000080 -0.000177294 17 8 0.000287665 -0.000000058 -0.000134022 18 1 0.000003797 0.000028698 0.000005208 19 1 0.000003796 -0.000028692 0.000005230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287665 RMS 0.000080275 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 = 0.057033905 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51528 # 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 0.743171 -0.709685 -0.105312 2 6 0 0.743146 0.709606 -0.106014 3 6 0 1.945994 1.408990 -0.176159 4 6 0 3.152831 0.697815 -0.243427 5 6 0 3.152855 -0.697947 -0.242737 6 6 0 1.946043 -1.409096 -0.174766 7 6 0 -0.600450 -1.348920 -0.015629 8 6 0 -0.600497 1.348883 -0.016963 9 1 0 1.951365 2.497399 -0.176723 10 1 0 4.094946 1.242404 -0.295579 11 1 0 4.094989 -1.242554 -0.294350 12 1 0 1.951451 -2.497505 -0.174253 13 1 0 -0.817129 -1.970049 -0.909666 14 1 0 -0.817196 1.969120 -0.911614 15 16 0 -1.747420 0.000051 0.163024 16 8 0 -2.280208 0.000706 1.507637 17 8 0 -2.667863 -0.000517 -0.953013 18 1 0 -0.657216 -2.064517 0.830799 19 1 0 -0.657287 2.065316 0.828757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393162 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429018 1.395762 0.000000 6 C 1.393162 2.437332 2.818086 2.429018 1.402408 7 C 1.490631 2.459868 3.757155 4.281137 3.816103 8 C 2.459868 1.490631 2.552170 3.816103 4.281137 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399172 2.158705 1.089439 2.157612 11 H 3.399172 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161027 3.203259 4.426148 4.829281 4.221825 14 H 3.203259 2.161027 2.913737 4.221825 4.829281 15 S 2.603607 2.603607 3.967551 4.966340 4.966340 16 O 3.499582 3.499582 4.762270 5.750661 5.750661 17 O 3.585619 3.585619 4.886501 5.905223 5.905223 18 H 2.161702 3.245673 4.455998 4.827101 4.187677 19 H 3.245673 2.161702 2.866652 4.187677 4.827101 6 7 8 9 10 6 C 0.000000 7 C 2.552170 0.000000 8 C 3.757155 2.697804 0.000000 9 H 3.906499 4.618645 2.802964 0.000000 10 H 3.415089 5.370296 4.704907 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312333 2.484958 12 H 1.088422 2.802964 4.618645 4.994904 4.312333 13 H 2.913737 1.109979 3.443713 5.306586 5.901308 14 H 4.426148 3.443713 1.109979 2.912743 5.003675 15 S 3.967551 1.779656 1.779656 4.475844 5.990576 16 O 4.762270 2.638828 2.638828 5.193914 6.740622 17 O 4.886500 2.640279 2.640279 5.308434 6.907435 18 H 2.866652 1.109839 3.517559 5.350782 5.898093 19 H 4.455999 3.517559 1.109839 2.828913 4.952276 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003675 2.912743 0.000000 14 H 5.901308 5.306585 3.939170 0.000000 15 S 5.990576 4.475844 2.428456 2.428456 0.000000 16 O 6.740623 5.193915 3.444972 3.444972 1.446322 17 O 6.907435 5.308434 2.702989 2.702989 1.446635 18 H 4.952276 2.828913 1.750347 4.396798 2.428355 19 H 5.898093 5.350783 4.396798 1.750347 2.428355 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712446 3.388921 0.000000 19 H 2.712446 3.388921 4.129834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268018 0.6764071 0.6005497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9839239930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.101544696360 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-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 0.000020680 -0.000012051 0.000079123 2 6 0.000020678 0.000012126 0.000079110 3 6 0.000005393 -0.000018587 -0.000021675 4 6 -0.000016760 0.000008304 -0.000128498 5 6 -0.000016759 -0.000008432 -0.000128478 6 6 0.000005389 0.000018566 -0.000021683 7 6 0.000007180 -0.000009958 0.000167212 8 6 0.000007178 0.000010123 0.000167199 9 1 0.000000389 -0.000001675 -0.000001892 10 1 -0.000011903 -0.000003233 -0.000017532 11 1 -0.000011905 0.000003215 -0.000017534 12 1 0.000000387 0.000001673 -0.000001893 13 1 0.000006069 0.000006307 0.000042763 14 1 0.000006069 -0.000006256 0.000042770 15 16 -0.000051933 0.000000025 0.000025442 16 8 -0.000231439 -0.000000097 -0.000164929 17 8 0.000254770 -0.000000050 -0.000101633 18 1 0.000003257 0.000027282 0.000001046 19 1 0.000003260 -0.000027283 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254770 RMS 0.000068939 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 40 Maximum DWI gradient std dev = 0.066729411 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.75957 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 0.697342 -0.733069 -0.666997 2 6 0 0.697326 0.732398 -0.667655 3 6 0 1.846201 1.414193 -0.078063 4 6 0 2.895804 0.725351 0.426367 5 6 0 2.895904 -0.725002 0.426846 6 6 0 1.846356 -1.414323 -0.077046 7 6 0 -0.429323 -1.422442 -1.023025 8 6 0 -0.429423 1.421437 -1.024251 9 1 0 1.828090 2.504072 -0.078666 10 1 0 3.763342 1.231792 0.848327 11 1 0 3.763560 -1.231044 0.849042 12 1 0 1.828421 -2.504203 -0.076990 13 1 0 -1.142328 -1.089977 -1.771931 14 1 0 -1.142315 1.088501 -1.773035 15 16 0 -1.775386 0.000280 0.359256 16 8 0 -1.376586 0.001351 1.724046 17 8 0 -3.084305 -0.000709 -0.201804 18 1 0 -0.543865 -2.476381 -0.797570 19 1 0 -0.543946 2.475524 -0.799437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465467 0.000000 3 C 2.505485 1.460266 0.000000 4 C 2.855813 2.455654 1.353003 0.000000 5 C 2.455653 2.855817 2.435768 1.450353 0.000000 6 C 1.460267 2.505493 2.828515 2.435769 1.353005 7 C 1.367979 2.457430 3.757321 4.215474 3.694007 8 C 2.457464 1.368028 2.464507 3.694045 4.215530 9 H 3.479052 2.182742 1.090030 2.135163 3.438414 10 H 3.944267 3.456595 2.137030 1.089566 2.181545 11 H 3.456594 3.944269 3.396036 2.181544 1.089566 12 H 2.182742 3.479058 3.918436 3.438415 2.135165 13 H 2.175466 2.815103 4.251043 4.943121 4.612500 14 H 2.815275 2.175535 3.451121 4.612553 4.943226 15 S 2.775857 2.775761 3.912325 4.727604 4.727743 16 O 3.249252 3.248965 3.953489 4.523435 4.523769 17 O 3.879899 3.880103 5.130999 6.056688 6.056625 18 H 2.144010 3.442919 4.622409 4.855968 4.049510 19 H 3.442878 2.143972 2.712860 4.049393 4.855895 6 7 8 9 10 6 C 0.000000 7 C 2.464479 0.000000 8 C 3.757380 2.843880 0.000000 9 H 3.918437 4.626580 2.676302 0.000000 10 H 3.396038 5.303335 4.595845 2.494637 0.000000 11 H 2.137031 4.595817 5.303394 4.307874 2.462836 12 H 1.090028 2.676303 4.626642 5.008275 4.307875 13 H 3.451097 1.086172 2.715596 4.960617 6.026771 14 H 4.251194 2.715825 1.086157 3.701085 5.563950 15 S 3.912604 2.397233 2.396955 4.409737 5.695025 16 O 3.954165 3.235876 3.235258 4.447846 5.357213 17 O 5.130817 3.121644 3.122069 5.515498 7.036484 18 H 2.712983 1.083852 3.906080 5.563083 5.917056 19 H 4.622370 3.906056 1.083862 2.479290 4.776476 11 12 13 14 15 11 H 0.000000 12 H 2.494641 0.000000 13 H 5.563914 3.701109 0.000000 14 H 6.026871 4.960782 2.178478 0.000000 15 S 5.695258 4.410234 2.476163 2.476221 0.000000 16 O 5.357754 4.449000 3.669840 3.669653 1.421862 17 O 7.036424 5.515246 2.724533 2.725156 1.424100 18 H 4.776620 2.479465 1.797124 3.744069 2.998123 19 H 5.916987 5.563069 3.743876 1.797157 2.997640 16 17 18 19 16 O 0.000000 17 O 2.573948 0.000000 18 H 3.631959 3.596905 0.000000 19 H 3.630811 3.597544 4.951905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899453 0.6993166 0.6532239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4224575832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= -0.014237 -0.000013 -0.026960 Rot= 0.999997 0.000005 0.002402 0.000005 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) = 0.376906469961E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-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=9.40D-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=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.74D-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 0.000203241 -0.000114286 -0.000143305 2 6 0.000165709 0.000128783 -0.000130172 3 6 -0.000016445 0.000138152 0.000074756 4 6 0.000065140 -0.000027001 0.000119222 5 6 0.000063573 0.000025318 0.000115651 6 6 -0.000009634 -0.000135732 0.000078939 7 6 0.001441407 -0.001535408 -0.002379559 8 6 0.001478778 0.001528782 -0.002362298 9 1 0.000014940 0.000010512 0.000022599 10 1 0.000000686 -0.000009332 0.000013867 11 1 0.000000334 0.000009164 0.000015255 12 1 0.000013000 -0.000010892 0.000025698 13 1 0.000080677 -0.000118585 0.000229419 14 1 0.000081765 0.000111252 0.000227573 15 16 -0.003913575 -0.000008856 0.004262703 16 8 0.000240965 0.000000462 0.000986124 17 8 -0.000432505 0.000006470 -0.000402909 18 1 0.000262457 -0.000145203 -0.000372192 19 1 0.000259487 0.000146400 -0.000381373 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262703 RMS 0.000990309 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 = 0.000004382 at pt 19 Maximum DWI gradient std dev = 0.059467185 at pt 19 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # 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 0.696069 -0.735201 -0.668615 2 6 0 0.696026 0.734549 -0.669216 3 6 0 1.847210 1.414742 -0.077047 4 6 0 2.895634 0.726133 0.426821 5 6 0 2.895730 -0.725782 0.427308 6 6 0 1.847361 -1.414859 -0.076028 7 6 0 -0.417862 -1.430700 -1.036074 8 6 0 -0.417928 1.429689 -1.037317 9 1 0 1.828984 2.504715 -0.077318 10 1 0 3.763589 1.231446 0.849304 11 1 0 3.763776 -1.230697 0.850081 12 1 0 1.829260 -2.504834 -0.075557 13 1 0 -1.147737 -1.089505 -1.763826 14 1 0 -1.147670 1.087866 -1.764915 15 16 0 -1.783890 0.000257 0.368540 16 8 0 -1.375644 0.001350 1.728548 17 8 0 -3.086331 -0.000674 -0.203511 18 1 0 -0.527345 -2.487117 -0.820554 19 1 0 -0.527471 2.486279 -0.822660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469750 0.000000 3 C 2.509449 1.462379 0.000000 4 C 2.858945 2.457569 1.351760 0.000000 5 C 2.457569 2.858956 2.436310 1.451915 0.000000 6 C 1.462384 2.509462 2.829601 2.436305 1.351759 7 C 1.363666 2.462444 3.761226 4.215595 3.690296 8 C 2.462455 1.363676 2.460324 3.690310 4.215627 9 H 3.482841 2.183443 1.090126 2.134303 3.439288 10 H 3.947336 3.458722 2.136406 1.089578 2.182201 11 H 3.458725 3.947346 3.395753 2.182202 1.089578 12 H 2.183446 3.482850 3.919617 3.439286 2.134305 13 H 2.173624 2.815103 4.252786 4.944120 4.613349 14 H 2.815106 2.173615 3.453267 4.613335 4.944112 15 S 2.786896 2.786773 3.922270 4.735846 4.735971 16 O 3.252828 3.252486 3.955330 4.523673 4.524000 17 O 3.881031 3.881192 5.134123 6.058834 6.058776 18 H 2.142204 3.449445 4.627723 4.857747 4.046839 19 H 3.449452 2.142206 2.709842 4.046846 4.857783 6 7 8 9 10 6 C 0.000000 7 C 2.460320 0.000000 8 C 3.761259 2.860389 0.000000 9 H 3.919617 4.631956 2.669437 0.000000 10 H 3.395748 5.303415 4.591702 2.494502 0.000000 11 H 2.136408 4.591696 5.303450 4.307760 2.462144 12 H 1.090125 2.669440 4.631987 5.009549 4.307759 13 H 3.453278 1.085705 2.721539 4.962216 6.027968 14 H 4.252785 2.721581 1.085709 3.703499 5.565539 15 S 3.922521 2.426234 2.426018 4.418592 5.702761 16 O 3.955995 3.257490 3.256897 4.449452 5.357044 17 O 5.133954 3.139882 3.140310 5.518443 7.039030 18 H 2.709849 1.083722 3.924325 5.569836 5.918468 19 H 4.627760 3.924319 1.083725 2.471589 4.773182 11 12 13 14 15 11 H 0.000000 12 H 2.494510 0.000000 13 H 5.565555 3.703501 0.000000 14 H 6.027954 4.962210 2.177371 0.000000 15 S 5.702957 4.418999 2.477752 2.477762 0.000000 16 O 5.357544 4.450523 3.665867 3.665620 1.419960 17 O 7.038961 5.518171 2.716299 2.716857 1.422532 18 H 4.773188 2.471623 1.796655 3.749283 3.029831 19 H 5.918511 5.569879 3.749234 1.796678 3.029497 16 17 18 19 16 O 0.000000 17 O 2.580563 0.000000 18 H 3.661966 3.620987 0.000000 19 H 3.661001 3.621608 4.973397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745422 0.6972780 0.6517411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1137249462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000256 -0.000001 -0.000268 Rot= 1.000000 0.000002 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) = 0.318227122881E-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=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.05D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-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 -0.000052881 -0.000357936 -0.000339809 2 6 -0.000052110 0.000359058 -0.000338935 3 6 0.000143423 0.000160620 0.000194335 4 6 0.000025103 0.000084527 0.000163664 5 6 0.000023678 -0.000083761 0.000165177 6 6 0.000142346 -0.000159122 0.000194261 7 6 0.002754927 -0.002281277 -0.003670672 8 6 0.002755299 0.002278702 -0.003676792 9 1 0.000021043 0.000013959 0.000035595 10 1 0.000002525 -0.000010706 0.000024714 11 1 0.000002247 0.000010697 0.000025090 12 1 0.000020879 -0.000013795 0.000035697 13 1 0.000010838 -0.000081147 0.000244278 14 1 0.000011261 0.000081390 0.000244454 15 16 -0.006243456 -0.000004764 0.006827534 16 8 0.000332207 0.000000279 0.001653909 17 8 -0.000712349 0.000004583 -0.000608404 18 1 0.000407473 -0.000217695 -0.000586625 19 1 0.000407548 0.000216389 -0.000587470 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827534 RMS 0.001588741 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 = 0.000003098 at pt 14 Maximum DWI gradient std dev = 0.030281015 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48844 # 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 0.695106 -0.737019 -0.670121 2 6 0 0.695064 0.736368 -0.670722 3 6 0 1.848135 1.415191 -0.076165 4 6 0 2.895535 0.726762 0.427355 5 6 0 2.895627 -0.726408 0.427848 6 6 0 1.848283 -1.415304 -0.075146 7 6 0 -0.406711 -1.438605 -1.049274 8 6 0 -0.406773 1.437583 -1.050535 9 1 0 1.829790 2.505241 -0.075869 10 1 0 3.763728 1.231132 0.850488 11 1 0 3.763906 -1.230382 0.851276 12 1 0 1.830062 -2.505356 -0.074104 13 1 0 -1.151790 -1.089779 -1.757155 14 1 0 -1.151722 1.088137 -1.758250 15 16 0 -1.792464 0.000253 0.377953 16 8 0 -1.374812 0.001351 1.733240 17 8 0 -3.088351 -0.000665 -0.205147 18 1 0 -0.509930 -2.497754 -0.845091 19 1 0 -0.510058 2.496894 -0.847220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473387 0.000000 3 C 2.512820 1.464197 0.000000 4 C 2.861641 2.459256 1.350745 0.000000 5 C 2.459256 2.861651 2.436742 1.453169 0.000000 6 C 1.464200 2.512831 2.830495 2.436737 1.350744 7 C 1.360141 2.467330 3.765026 4.215931 3.687079 8 C 2.467336 1.360149 2.456524 3.687094 4.215960 9 H 3.486100 2.184117 1.090205 2.133550 3.439955 10 H 3.949976 3.460574 2.135898 1.089583 2.182701 11 H 3.460576 3.949984 3.395494 2.182702 1.089583 12 H 2.184119 3.486108 3.920588 3.439953 2.133551 13 H 2.171891 2.815319 4.254428 4.944972 4.613877 14 H 2.815314 2.171882 3.454781 4.613864 4.944959 15 S 2.798220 2.798103 3.932205 4.744216 4.744336 16 O 3.256669 3.256327 3.957306 4.524092 4.524414 17 O 3.882392 3.882551 5.137137 6.061031 6.060972 18 H 2.140775 3.455714 4.632802 4.859405 4.044238 19 H 3.455717 2.140776 2.706600 4.044252 4.859440 6 7 8 9 10 6 C 0.000000 7 C 2.456515 0.000000 8 C 3.765054 2.876189 0.000000 9 H 3.920589 4.637174 2.663096 0.000000 10 H 3.395489 5.303693 4.587984 2.494316 0.000000 11 H 2.135899 4.587973 5.303724 4.307584 2.461513 12 H 1.090205 2.663094 4.637199 5.010597 4.307583 13 H 3.454788 1.085319 2.727989 4.963942 6.028993 14 H 4.254419 2.728023 1.085321 3.705132 5.566651 15 S 3.932446 2.455117 2.454921 4.427375 5.710484 16 O 3.957967 3.279188 3.278607 4.451046 5.356884 17 O 5.136970 3.157755 3.158180 5.521267 7.041497 18 H 2.706600 1.083578 3.942047 5.576375 5.919775 19 H 4.632835 3.942038 1.083579 2.463725 4.769656 11 12 13 14 15 11 H 0.000000 12 H 2.494322 0.000000 13 H 5.566664 3.705126 0.000000 14 H 6.028976 4.963927 2.177916 0.000000 15 S 5.710669 4.427767 2.481394 2.481412 0.000000 16 O 5.357373 4.452110 3.663763 3.663519 1.418181 17 O 7.041425 5.520999 2.710197 2.710747 1.421031 18 H 4.769651 2.463745 1.796173 3.755579 3.062804 19 H 5.919818 5.576412 3.755533 1.796191 3.062488 16 17 18 19 16 O 0.000000 17 O 2.587193 0.000000 18 H 3.693418 3.645989 0.000000 19 H 3.692466 3.646595 4.994649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593184 0.6951676 0.6502690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8016922499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = 0.238200927816E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079862 -0.000411212 -0.000430670 2 6 -0.000079676 0.000411726 -0.000430817 3 6 0.000209720 0.000147852 0.000219638 4 6 0.000028490 0.000104223 0.000216247 5 6 0.000027623 -0.000103417 0.000217460 6 6 0.000209104 -0.000146689 0.000219966 7 6 0.003400405 -0.002600922 -0.004496574 8 6 0.003401872 0.002597173 -0.004501753 9 1 0.000023111 0.000013007 0.000042850 10 1 0.000000849 -0.000010484 0.000036434 11 1 0.000000669 0.000010527 0.000036703 12 1 0.000023028 -0.000012894 0.000042946 13 1 0.000007664 -0.000089605 0.000217945 14 1 0.000007701 0.000089500 0.000217796 15 16 -0.007664818 -0.000002418 0.008438942 16 8 0.000331952 0.000000618 0.002129509 17 8 -0.000876553 0.000003583 -0.000698240 18 1 0.000514379 -0.000253091 -0.000738895 19 1 0.000514342 0.000252522 -0.000739487 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438942 RMS 0.001946354 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 = 0.016384899 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73268 # 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 0.694477 -0.738521 -0.671580 2 6 0 0.694435 0.737871 -0.672183 3 6 0 1.849003 1.415528 -0.075421 4 6 0 2.895514 0.727251 0.427986 5 6 0 2.895604 -0.726895 0.428481 6 6 0 1.849149 -1.415638 -0.074401 7 6 0 -0.395874 -1.446003 -1.062682 8 6 0 -0.395931 1.444971 -1.063956 9 1 0 1.830534 2.505640 -0.074404 10 1 0 3.763762 1.230863 0.851900 11 1 0 3.763935 -1.230112 0.852696 12 1 0 1.830804 -2.505751 -0.072636 13 1 0 -1.154438 -1.090786 -1.752213 14 1 0 -1.154369 1.089139 -1.753312 15 16 0 -1.801102 0.000251 0.387511 16 8 0 -1.374170 0.001353 1.738178 17 8 0 -3.090372 -0.000658 -0.206666 18 1 0 -0.491737 -2.508024 -0.870922 19 1 0 -0.491866 2.507143 -0.873071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476392 0.000000 3 C 2.515604 1.465732 0.000000 4 C 2.863930 2.460738 1.349936 0.000000 5 C 2.460737 2.863939 2.437061 1.454147 0.000000 6 C 1.465735 2.515613 2.831167 2.437057 1.349935 7 C 1.357335 2.471957 3.768623 4.216439 3.684360 8 C 2.471960 1.357341 2.453120 3.684375 4.216465 9 H 3.488814 2.184736 1.090269 2.132896 3.440429 10 H 3.952212 3.462173 2.135492 1.089580 2.183071 11 H 3.462174 3.952220 3.395258 2.183072 1.089580 12 H 2.184737 3.488821 3.921323 3.440427 2.132897 13 H 2.170333 2.815809 4.256043 4.945769 4.614183 14 H 2.815798 2.170324 3.455733 4.614171 4.945754 15 S 2.809871 2.809758 3.942155 4.752722 4.752838 16 O 3.260928 3.260587 3.959530 4.524791 4.525110 17 O 3.884028 3.884185 5.140061 6.063288 6.063228 18 H 2.139623 3.461551 4.637473 4.860827 4.041652 19 H 3.461552 2.139624 2.703246 4.041671 4.860863 6 7 8 9 10 6 C 0.000000 7 C 2.453110 0.000000 8 C 3.768646 2.890975 0.000000 9 H 3.921323 4.642098 2.657326 0.000000 10 H 3.395253 5.304131 4.584692 2.494086 0.000000 11 H 2.135493 4.584680 5.304159 4.307365 2.460975 12 H 1.090269 2.657319 4.642119 5.011392 4.307364 13 H 3.455737 1.084921 2.734793 4.965821 6.029938 14 H 4.256028 2.734819 1.084922 3.706056 5.567336 15 S 3.942390 2.483823 2.483642 4.436116 5.718197 16 O 3.960189 3.301019 3.300446 4.452756 5.356821 17 O 5.139896 3.175234 3.175657 5.523978 7.043888 18 H 2.703239 1.083444 3.958865 5.582492 5.920868 19 H 4.637504 3.958855 1.083444 2.455894 4.766003 11 12 13 14 15 11 H 0.000000 12 H 2.494092 0.000000 13 H 5.567347 3.706045 0.000000 14 H 6.029918 4.965799 2.179925 0.000000 15 S 5.718376 4.436499 2.487359 2.487381 0.000000 16 O 5.357304 4.453816 3.663862 3.663618 1.416536 17 O 7.043814 5.523715 2.706462 2.707006 1.419599 18 H 4.765991 2.455903 1.795665 3.762616 3.096697 19 H 5.920911 5.582526 3.762577 1.795681 3.096397 16 17 18 19 16 O 0.000000 17 O 2.593794 0.000000 18 H 3.725999 3.671652 0.000000 19 H 3.725059 3.672246 5.015168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443068 0.6929711 0.6488135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4869192657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = 0.146420711678E-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=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.05D-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 -0.000047926 -0.000396776 -0.000488132 2 6 -0.000047740 0.000396823 -0.000488605 3 6 0.000242520 0.000114423 0.000210018 4 6 0.000040525 0.000096935 0.000263725 5 6 0.000039949 -0.000096076 0.000264723 6 6 0.000242151 -0.000113509 0.000210518 7 6 0.003695341 -0.002621790 -0.004945522 8 6 0.003696693 0.002617602 -0.004950220 9 1 0.000022768 0.000010108 0.000045985 10 1 -0.000001700 -0.000009225 0.000046620 11 1 -0.000001817 0.000009298 0.000046821 12 1 0.000022730 -0.000010011 0.000046079 13 1 0.000020946 -0.000096517 0.000166559 14 1 0.000020973 0.000096451 0.000166412 15 16 -0.008395899 -0.000000827 0.009319427 16 8 0.000253273 0.000000856 0.002442309 17 8 -0.000956735 0.000002902 -0.000692705 18 1 0.000576970 -0.000255358 -0.000831761 19 1 0.000576979 0.000254691 -0.000832252 ------------------------------------------------------------------- Cartesian Forces: Max 0.009319427 RMS 0.002128469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011097530 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97693 # 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 0.694151 -0.739757 -0.673057 2 6 0 0.694109 0.739107 -0.673661 3 6 0 1.849836 1.415758 -0.074794 4 6 0 2.895556 0.727634 0.428717 5 6 0 2.895645 -0.727275 0.429216 6 6 0 1.849982 -1.415865 -0.073773 7 6 0 -0.385285 -1.452819 -1.076299 8 6 0 -0.385339 1.451775 -1.077585 9 1 0 1.831220 2.505919 -0.072950 10 1 0 3.763697 1.230644 0.853542 11 1 0 3.763866 -1.229889 0.854344 12 1 0 1.831489 -2.506027 -0.071180 13 1 0 -1.155824 -1.092232 -1.748942 14 1 0 -1.155755 1.090582 -1.750045 15 16 0 -1.809779 0.000251 0.397198 16 8 0 -1.373782 0.001355 1.743367 17 8 0 -3.092388 -0.000652 -0.208024 18 1 0 -0.473036 -2.517713 -0.897761 19 1 0 -0.473165 2.516810 -0.899925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478864 0.000000 3 C 2.517890 1.467039 0.000000 4 C 2.865890 2.462059 1.349284 0.000000 5 C 2.462059 2.865898 2.437279 1.454908 0.000000 6 C 1.467041 2.517898 2.831623 2.437275 1.349283 7 C 1.355080 2.476236 3.771937 4.217032 3.682049 8 C 2.476238 1.355086 2.450080 3.682064 4.217055 9 H 3.491055 2.185291 1.090322 2.132318 3.440743 10 H 3.954124 3.463571 2.135167 1.089570 2.183349 11 H 3.463572 3.954131 3.395034 2.183350 1.089570 12 H 2.185292 3.491061 3.921829 3.440740 2.132318 13 H 2.168911 2.816431 4.257555 4.946493 4.614321 14 H 2.816416 2.168902 3.456267 4.614310 4.946475 15 S 2.821830 2.821720 3.952116 4.761329 4.761442 16 O 3.265685 3.265345 3.962065 4.525818 4.526135 17 O 3.885925 3.886080 5.142913 6.065584 6.065525 18 H 2.138678 3.466890 4.641681 4.862019 4.039127 19 H 3.466889 2.138680 2.699905 4.039148 4.862055 6 7 8 9 10 6 C 0.000000 7 C 2.450069 0.000000 8 C 3.771957 2.904594 0.000000 9 H 3.921829 4.646634 2.652101 0.000000 10 H 3.395030 5.304649 4.581773 2.493829 0.000000 11 H 2.135168 4.581761 5.304674 4.307117 2.460533 12 H 1.090321 2.652093 4.646651 5.011946 4.307115 13 H 3.456269 1.084529 2.741594 4.967702 6.030784 14 H 4.257537 2.741614 1.084530 3.706460 5.567700 15 S 3.952347 2.512327 2.512158 4.444804 5.725884 16 O 3.962722 3.322990 3.322425 4.454648 5.356924 17 O 5.142749 3.192350 3.192773 5.526577 7.046199 18 H 2.699896 1.083317 3.974527 5.588093 5.921752 19 H 4.641710 3.974517 1.083317 2.448304 4.762338 11 12 13 14 15 11 H 0.000000 12 H 2.493833 0.000000 13 H 5.567710 3.706445 0.000000 14 H 6.030763 4.967676 2.182815 0.000000 15 S 5.726059 4.445181 2.495415 2.495441 0.000000 16 O 5.357402 4.455705 3.666015 3.665772 1.415014 17 O 7.046125 5.526318 2.704858 2.705397 1.418232 18 H 4.762321 2.448307 1.795189 3.769919 3.131125 19 H 5.921794 5.588124 3.769886 1.795205 3.130836 16 17 18 19 16 O 0.000000 17 O 2.600296 0.000000 18 H 3.759336 3.697613 0.000000 19 H 3.758407 3.698199 5.034523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295431 0.6906908 0.6473810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1711705144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = 0.495423146276E-03 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017505 -0.000350028 -0.000533678 2 6 0.000017646 0.000349758 -0.000534215 3 6 0.000256039 0.000075097 0.000184361 4 6 0.000053628 0.000079293 0.000305740 5 6 0.000053250 -0.000078402 0.000306576 6 6 0.000255846 -0.000074379 0.000184937 7 6 0.003760937 -0.002452805 -0.005133249 8 6 0.003762158 0.002448361 -0.005137357 9 1 0.000021251 0.000006609 0.000046035 10 1 -0.000004483 -0.000007527 0.000055041 11 1 -0.000004563 0.000007620 0.000055198 12 1 0.000021241 -0.000006530 0.000046135 13 1 0.000042359 -0.000097500 0.000107470 14 1 0.000042377 0.000097431 0.000107327 15 16 -0.008636275 0.000000257 0.009676810 16 8 0.000117619 0.000001017 0.002632654 17 8 -0.000980057 0.000002440 -0.000618753 18 1 0.000601739 -0.000234910 -0.000875306 19 1 0.000601782 0.000234197 -0.000875727 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676810 RMS 0.002189376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008586436 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22119 # 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 0.694122 -0.740770 -0.674616 2 6 0 0.694080 0.740118 -0.675221 3 6 0 1.850653 1.415890 -0.074268 4 6 0 2.895647 0.727931 0.429560 5 6 0 2.895735 -0.727570 0.430061 6 6 0 1.850798 -1.415996 -0.073245 7 6 0 -0.374900 -1.458989 -1.090133 8 6 0 -0.374951 1.457932 -1.091429 9 1 0 1.831855 2.506089 -0.071526 10 1 0 3.763535 1.230471 0.855421 11 1 0 3.763703 -1.229713 0.856227 12 1 0 1.832124 -2.506195 -0.069753 13 1 0 -1.156051 -1.093850 -1.747291 14 1 0 -1.155983 1.092195 -1.748398 15 16 0 -1.818472 0.000251 0.407005 16 8 0 -1.373712 0.001357 1.748818 17 8 0 -3.094401 -0.000648 -0.209177 18 1 0 -0.454103 -2.526640 -0.925331 19 1 0 -0.454231 2.525714 -0.927509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.519754 1.468153 0.000000 4 C 2.867577 2.463247 1.348756 0.000000 5 C 2.463247 2.867585 2.437410 1.455502 0.000000 6 C 1.468155 2.519762 2.831886 2.437406 1.348755 7 C 1.353256 2.480109 3.774917 4.217649 3.680084 8 C 2.480109 1.353261 2.447386 3.680098 4.217670 9 H 3.492884 2.185779 1.090364 2.131803 3.440927 10 H 3.955768 3.464804 2.134905 1.089556 2.183559 11 H 3.464804 3.955774 3.394819 2.183560 1.089556 12 H 2.185780 3.492890 3.922131 3.440925 2.131804 13 H 2.167588 2.817047 4.258881 4.947103 4.614325 14 H 2.817029 2.167579 3.456493 4.614314 4.947084 15 S 2.834104 2.833997 3.962087 4.770005 4.770116 16 O 3.271043 3.270703 3.964981 4.527226 4.527542 17 O 3.888100 3.888255 5.145711 6.067907 6.067848 18 H 2.137899 3.471684 4.645402 4.863003 4.036726 19 H 3.471683 2.137901 2.696705 4.036749 4.863037 6 7 8 9 10 6 C 0.000000 7 C 2.447375 0.000000 8 C 3.774934 2.916921 0.000000 9 H 3.922131 4.650717 2.647419 0.000000 10 H 3.394815 5.305188 4.579196 2.493556 0.000000 11 H 2.134906 4.579183 5.305210 4.306852 2.460184 12 H 1.090364 2.647409 4.650732 5.012284 4.306851 13 H 3.456494 1.084149 2.748065 4.969439 6.031492 14 H 4.258860 2.748080 1.084150 3.706503 5.567822 15 S 3.962315 2.540611 2.540451 4.453437 5.733526 16 O 3.965636 3.345127 3.344569 4.456792 5.357256 17 O 5.145550 3.209132 3.209554 5.529076 7.048426 18 H 2.696693 1.083196 3.988819 5.593116 5.922452 19 H 4.645428 3.988809 1.083196 2.441163 4.758786 11 12 13 14 15 11 H 0.000000 12 H 2.493560 0.000000 13 H 5.567831 3.706487 0.000000 14 H 6.031470 4.969410 2.186045 0.000000 15 S 5.733698 4.453810 2.505364 2.505393 0.000000 16 O 5.357731 4.457847 3.670099 3.669857 1.413604 17 O 7.048353 5.528820 2.705196 2.705730 1.416925 18 H 4.758766 2.441161 1.794781 3.777042 3.165723 19 H 5.922492 5.593145 3.777014 1.794795 3.165445 16 17 18 19 16 O 0.000000 17 O 2.606630 0.000000 18 H 3.793089 3.723532 0.000000 19 H 3.792169 3.724111 5.052355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150434 0.6883264 0.6459750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8555496879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.478900648829E-03 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.97D-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= 41 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099815 -0.000293562 -0.000579763 2 6 0.000099908 0.000293043 -0.000580282 3 6 0.000259788 0.000038894 0.000153163 4 6 0.000063262 0.000060290 0.000342331 5 6 0.000063019 -0.000059381 0.000343040 6 6 0.000259723 -0.000038333 0.000153765 7 6 0.003680705 -0.002170662 -0.005137564 8 6 0.003681784 0.002166123 -0.005141052 9 1 0.000019269 0.000003347 0.000044022 10 1 -0.000007252 -0.000005775 0.000061896 11 1 -0.000007303 0.000005881 0.000062023 12 1 0.000019278 -0.000003279 0.000044123 13 1 0.000065087 -0.000090593 0.000048772 14 1 0.000065098 0.000090503 0.000048640 15 16 -0.008531530 0.000001002 0.009662777 16 8 -0.000056528 0.000001106 0.002731637 17 8 -0.000966468 0.000002120 -0.000498491 18 1 0.000596140 -0.000200755 -0.000879344 19 1 0.000596204 0.000200030 -0.000879694 ------------------------------------------------------------------- Cartesian Forces: Max 0.009662777 RMS 0.002167609 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= -0.0001843831 Current lowest Hessian eigenvalue = 0.0000548720 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 = 0.007307252 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46545 # 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 0.694403 -0.741594 -0.676328 2 6 0 0.694362 0.740941 -0.676934 3 6 0 1.851470 1.415942 -0.073830 4 6 0 2.895774 0.728164 0.430527 5 6 0 2.895861 -0.727800 0.431029 6 6 0 1.851615 -1.416046 -0.072805 7 6 0 -0.364690 -1.464459 -1.104193 8 6 0 -0.364738 1.463390 -1.105498 9 1 0 1.832449 2.506169 -0.070145 10 1 0 3.763274 1.230341 0.857556 11 1 0 3.763440 -1.229579 0.858366 12 1 0 1.832718 -2.506272 -0.068368 13 1 0 -1.155200 -1.095387 -1.747215 14 1 0 -1.155131 1.093729 -1.748325 15 16 0 -1.827158 0.000253 0.416919 16 8 0 -1.374028 0.001359 1.754546 17 8 0 -3.096415 -0.000644 -0.210080 18 1 0 -0.435214 -2.534661 -0.953365 19 1 0 -0.435339 2.533711 -0.955555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521263 1.469102 0.000000 4 C 2.869033 2.464315 1.348326 0.000000 5 C 2.464315 2.869039 2.437471 1.455964 0.000000 6 C 1.469103 2.521270 2.831988 2.437467 1.348326 7 C 1.351769 2.483532 3.777528 4.218244 3.678419 8 C 2.483531 1.351773 2.445029 3.678433 4.218262 9 H 3.494362 2.186198 1.090399 2.131346 3.441014 10 H 3.957183 3.465890 2.134695 1.089538 2.183723 11 H 3.465891 3.957189 3.394613 2.183724 1.089538 12 H 2.186198 3.494367 3.922262 3.441011 2.131346 13 H 2.166333 2.817531 4.259936 4.947553 4.614213 14 H 2.817511 2.166324 3.456502 4.614202 4.947534 15 S 2.846717 2.846611 3.972067 4.778716 4.778825 16 O 3.277124 3.276785 3.968355 4.529071 4.529385 17 O 3.890591 3.890744 5.148479 6.070244 6.070185 18 H 2.137258 3.475906 4.648630 4.863811 4.034520 19 H 3.475905 2.137259 2.693760 4.034543 4.863843 6 7 8 9 10 6 C 0.000000 7 C 2.445018 0.000000 8 C 3.777543 2.927850 0.000000 9 H 3.922262 4.654305 2.643288 0.000000 10 H 3.394610 5.305704 4.576940 2.493282 0.000000 11 H 2.134695 4.576927 5.305723 4.306585 2.459920 12 H 1.090399 2.643276 4.654318 5.012441 4.306583 13 H 3.456502 1.083789 2.753901 4.970896 6.032017 14 H 4.259913 2.753911 1.083789 3.706333 5.567763 15 S 3.972292 2.568652 2.568501 4.462014 5.741098 16 O 3.969008 3.367458 3.366906 4.459267 5.357879 17 O 5.148321 3.225603 3.226023 5.531490 7.050567 18 H 2.693747 1.083076 4.001565 5.597529 5.923004 19 H 4.648655 4.001556 1.083076 2.434660 4.755470 11 12 13 14 15 11 H 0.000000 12 H 2.493285 0.000000 13 H 5.567771 3.706316 0.000000 14 H 6.031993 4.970866 2.189116 0.000000 15 S 5.741267 4.462383 2.517028 2.517060 0.000000 16 O 5.358352 4.460320 3.676013 3.675772 1.412294 17 O 7.050494 5.531239 2.707316 2.707846 1.415677 18 H 4.755450 2.434654 1.794460 3.783577 3.200152 19 H 5.923041 5.597555 3.783553 1.794474 3.199883 16 17 18 19 16 O 0.000000 17 O 2.612733 0.000000 18 H 3.826951 3.749094 0.000000 19 H 3.826041 3.749668 5.068372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008121 0.6858765 0.6445973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5407100992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.142823598310E-02 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-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 0.000190426 -0.000238488 -0.000631452 2 6 0.000190479 0.000237781 -0.000631914 3 6 0.000259084 0.000010684 0.000120945 4 6 0.000067346 0.000043599 0.000374081 5 6 0.000067202 -0.000042685 0.000374692 6 6 0.000259121 -0.000010256 0.000121549 7 6 0.003508240 -0.001830204 -0.005013391 8 6 0.003509166 0.001825685 -0.005016260 9 1 0.000017228 0.000000753 0.000040724 10 1 -0.000009957 -0.000004213 0.000067549 11 1 -0.000009990 0.000004329 0.000067658 12 1 0.000017250 -0.000000698 0.000040827 13 1 0.000085802 -0.000076576 -0.000005200 14 1 0.000085814 0.000076467 -0.000005316 15 16 -0.008188541 0.000001497 0.009388397 16 8 -0.000253376 0.000001142 0.002763709 17 8 -0.000930616 0.000001900 -0.000349814 18 1 0.000567623 -0.000160176 -0.000853250 19 1 0.000567699 0.000159461 -0.000853533 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388397 RMS 0.002090578 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 = 0.006531259 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70970 # 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 0.695021 -0.742262 -0.678265 2 6 0 0.694979 0.741607 -0.678873 3 6 0 1.852304 1.415932 -0.073474 4 6 0 2.895920 0.728346 0.431633 5 6 0 2.896008 -0.727979 0.432137 6 6 0 1.852450 -1.416035 -0.072447 7 6 0 -0.354637 -1.469185 -1.118478 8 6 0 -0.354682 1.468103 -1.119791 9 1 0 1.833011 2.506178 -0.068816 10 1 0 3.762903 1.230247 0.859980 11 1 0 3.763069 -1.229481 0.860794 12 1 0 1.833282 -2.506280 -0.067035 13 1 0 -1.153329 -1.096619 -1.748679 14 1 0 -1.153260 1.094956 -1.749793 15 16 0 -1.835808 0.000254 0.426925 16 8 0 -1.374803 0.001362 1.760573 17 8 0 -3.098435 -0.000640 -0.210686 18 1 0 -0.416632 -2.541666 -0.981602 19 1 0 -0.416756 2.540692 -0.983802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483869 0.000000 3 C 2.522475 1.469906 0.000000 4 C 2.870282 2.465267 1.347977 0.000000 5 C 2.465267 2.870288 2.437481 1.456325 0.000000 6 C 1.469907 2.522481 2.831968 2.437478 1.347976 7 C 1.350550 2.486473 3.779751 4.218780 3.677021 8 C 2.486471 1.350553 2.443008 3.677033 4.218796 9 H 3.495542 2.186550 1.090427 2.130942 3.441030 10 H 3.958396 3.466843 2.134527 1.089516 2.183852 11 H 3.466843 3.958401 3.394420 2.183853 1.089516 12 H 2.186549 3.495547 3.922264 3.441028 2.130942 13 H 2.165122 2.817766 4.260641 4.947796 4.613999 14 H 2.817745 2.165113 3.456369 4.613988 4.947776 15 S 2.859698 2.859594 3.982049 4.787420 4.787529 16 O 3.284065 3.283727 3.972274 4.531409 4.531722 17 O 3.893449 3.893601 5.151245 6.072586 6.072528 18 H 2.136735 3.479541 4.651381 4.864485 4.032580 19 H 3.479539 2.136737 2.691174 4.032602 4.864514 6 7 8 9 10 6 C 0.000000 7 C 2.442997 0.000000 8 C 3.779764 2.937288 0.000000 9 H 3.922264 4.657371 2.639725 0.000000 10 H 3.394417 5.306163 4.574995 2.493020 0.000000 11 H 2.134527 4.574983 5.306180 4.306327 2.459729 12 H 1.090427 2.639713 4.657382 5.012459 4.306325 13 H 3.456369 1.083452 2.758829 4.971953 6.032309 14 H 4.260617 2.758836 1.083452 3.706083 5.567575 15 S 3.982273 2.596419 2.596275 4.470531 5.748564 16 O 3.972926 3.390012 3.389465 4.462157 5.358848 17 O 5.151089 3.241781 3.242200 5.533844 7.052615 18 H 2.691159 1.082956 4.012628 5.601321 5.923451 19 H 4.651403 4.012619 1.082955 2.428959 4.752510 11 12 13 14 15 11 H 0.000000 12 H 2.493022 0.000000 13 H 5.567582 3.706065 0.000000 14 H 6.032285 4.971922 2.191576 0.000000 15 S 5.748731 4.470899 2.530250 2.530286 0.000000 16 O 5.359319 4.463209 3.683676 3.683436 1.411079 17 O 7.052543 5.533598 2.711094 2.711620 1.414488 18 H 4.752489 2.428950 1.794238 3.789163 3.234094 19 H 5.923485 5.601344 3.789144 1.794250 3.233834 16 17 18 19 16 O 0.000000 17 O 2.618545 0.000000 18 H 3.860648 3.774015 0.000000 19 H 3.859747 3.774584 5.082358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868458 0.6833394 0.6432486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2269756340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.233280080073E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-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= 39 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 0.000283798 -0.000189662 -0.000689310 2 6 0.000283809 0.000188804 -0.000689712 3 6 0.000256955 -0.000007765 0.000088967 4 6 0.000065157 0.000030403 0.000401701 5 6 0.000065087 -0.000029498 0.000402239 6 6 0.000257068 0.000008080 0.000089559 7 6 0.003279441 -0.001470854 -0.004800056 8 6 0.003280219 0.001466444 -0.004802338 9 1 0.000015390 -0.000001014 0.000036653 10 1 -0.000012680 -0.000002974 0.000072404 11 1 -0.000012700 0.000003096 0.000072498 12 1 0.000015421 0.000001059 0.000036755 13 1 0.000102868 -0.000057384 -0.000052205 14 1 0.000102880 0.000057253 -0.000052298 15 16 -0.007686504 0.000001809 0.008935711 16 8 -0.000459707 0.000001141 0.002747625 17 8 -0.000882960 0.000001749 -0.000186963 18 1 0.000523190 -0.000118705 -0.000805505 19 1 0.000523267 0.000118019 -0.000805724 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935711 RMS 0.001978046 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 = 0.006029379 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95396 # 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 0.696009 -0.742799 -0.680504 2 6 0 0.695968 0.742140 -0.681113 3 6 0 1.853173 1.415883 -0.073202 4 6 0 2.896069 0.728489 0.432898 5 6 0 2.896156 -0.728120 0.433404 6 6 0 1.853318 -1.415986 -0.072174 7 6 0 -0.344736 -1.473131 -1.132979 8 6 0 -0.344779 1.472036 -1.134297 9 1 0 1.833557 2.506140 -0.067553 10 1 0 3.762404 1.230182 0.862739 11 1 0 3.762569 -1.229412 0.863556 12 1 0 1.833828 -2.506240 -0.065769 13 1 0 -1.150490 -1.097352 -1.751649 14 1 0 -1.150421 1.095683 -1.752764 15 16 0 -1.844390 0.000257 0.437005 16 8 0 -1.376112 0.001364 1.766923 17 8 0 -3.100474 -0.000636 -0.210949 18 1 0 -0.398607 -2.547583 -1.009791 19 1 0 -0.398728 2.546585 -1.012000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484939 0.000000 3 C 2.523440 1.470581 0.000000 4 C 2.871344 2.466101 1.347695 0.000000 5 C 2.466101 2.871349 2.437460 1.456609 0.000000 6 C 1.470582 2.523445 2.831869 2.437457 1.347694 7 C 1.349544 2.488911 3.781578 4.219232 3.675864 8 C 2.488908 1.349547 2.441325 3.675876 4.219246 9 H 3.496473 2.186838 1.090448 2.130593 3.441004 10 H 3.959423 3.467665 2.134394 1.089493 2.183955 11 H 3.467665 3.959427 3.394244 2.183956 1.089493 12 H 2.186837 3.496477 3.922178 3.441002 2.130593 13 H 2.163936 2.817656 4.260930 4.947785 4.613690 14 H 2.817634 2.163927 3.456159 4.613679 4.947765 15 S 2.873080 2.872977 3.992027 4.796070 4.796178 16 O 3.292015 3.291678 3.976833 4.534298 4.534611 17 O 3.896739 3.896888 5.154039 6.074923 6.074866 18 H 2.136319 3.482585 4.653684 4.865068 4.030970 19 H 3.482583 2.136320 2.689030 4.030991 4.865095 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.781588 2.945168 0.000000 9 H 3.922178 4.659902 2.636752 0.000000 10 H 3.394241 5.306543 4.573358 2.492783 0.000000 11 H 2.134394 4.573347 5.306557 4.306088 2.459593 12 H 1.090448 2.636739 4.659911 5.012380 4.306087 13 H 3.456158 1.083145 2.762616 4.972511 6.032327 14 H 4.260905 2.762620 1.083145 3.705867 5.567298 15 S 3.992249 2.623868 2.623730 4.478986 5.755876 16 O 3.977484 3.412814 3.412272 4.465554 5.360214 17 O 5.153885 3.257679 3.258096 5.536167 7.054560 18 H 2.689016 1.082831 4.021907 5.604505 5.923841 19 H 4.653703 4.021899 1.082830 2.424192 4.750009 11 12 13 14 15 11 H 0.000000 12 H 2.492785 0.000000 13 H 5.567305 3.705849 0.000000 14 H 6.032302 4.972479 2.193035 0.000000 15 S 5.756042 4.479353 2.544886 2.544924 0.000000 16 O 5.360683 4.466605 3.693024 3.692786 1.409953 17 O 7.054489 5.535925 2.716427 2.716949 1.413362 18 H 4.749989 2.424181 1.794116 3.793497 3.267260 19 H 5.923871 5.604525 3.793481 1.794127 3.267008 16 17 18 19 16 O 0.000000 17 O 2.624006 0.000000 18 H 3.893942 3.798048 0.000000 19 H 3.893050 3.798611 5.094168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731365 0.6807141 0.6419285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9144483303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.318072590215E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-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 0.000375227 -0.000148683 -0.000751050 2 6 0.000375204 0.000147703 -0.000751388 3 6 0.000255133 -0.000016872 0.000056813 4 6 0.000056736 0.000020749 0.000425907 5 6 0.000056720 -0.000019862 0.000426386 6 6 0.000255307 0.000017090 0.000057386 7 6 0.003019512 -0.001121048 -0.004526779 8 6 0.003020148 0.001116816 -0.004528529 9 1 0.000013929 -0.000001979 0.000032020 10 1 -0.000015515 -0.000002095 0.000076759 11 1 -0.000015524 0.000002220 0.000076842 12 1 0.000013968 0.000002014 0.000032120 13 1 0.000115647 -0.000035469 -0.000091080 14 1 0.000115658 0.000035318 -0.000091149 15 16 -0.007085093 0.000001982 0.008366626 16 8 -0.000664603 0.000001114 0.002697441 17 8 -0.000830721 0.000001644 -0.000021190 18 1 0.000469098 -0.000080254 -0.000743486 19 1 0.000469170 0.000079610 -0.000743647 ------------------------------------------------------------------- Cartesian Forces: Max 0.008366626 RMS 0.001844531 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 = 0.005659210 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19820 # 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 0.697405 -0.743225 -0.683119 2 6 0 0.697363 0.742563 -0.683729 3 6 0 1.854093 1.415816 -0.073026 4 6 0 2.896199 0.728603 0.434345 5 6 0 2.896286 -0.728231 0.434852 6 6 0 1.854240 -1.415918 -0.071995 7 6 0 -0.334994 -1.476280 -1.147669 8 6 0 -0.335035 1.475171 -1.148992 9 1 0 1.834102 2.506075 -0.066380 10 1 0 3.761750 1.230136 0.865889 11 1 0 3.761915 -1.229361 0.866709 12 1 0 1.834375 -2.506174 -0.064591 13 1 0 -1.146733 -1.097430 -1.756076 14 1 0 -1.146664 1.095755 -1.757193 15 16 0 -1.852863 0.000259 0.447129 16 8 0 -1.378031 0.001367 1.773619 17 8 0 -3.102542 -0.000632 -0.210822 18 1 0 -0.381361 -2.552380 -1.037686 19 1 0 -0.381479 2.551358 -1.039902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524203 1.471140 0.000000 4 C 2.872229 2.466813 1.347468 0.000000 5 C 2.466812 2.872233 2.437426 1.456835 0.000000 6 C 1.471140 2.524207 2.831734 2.437423 1.347467 7 C 1.348711 2.490836 3.783012 4.219583 3.674931 8 C 2.490834 1.348714 2.439982 3.674942 4.219595 9 H 3.497199 2.187068 1.090462 2.130300 3.440960 10 H 3.960277 3.468359 2.134290 1.089470 2.184039 11 H 3.468359 3.960281 3.394090 2.184039 1.089470 12 H 2.187068 3.497202 3.922048 3.440958 2.130300 13 H 2.162763 2.817126 4.260754 4.947489 4.613294 14 H 2.817104 2.162754 3.455923 4.613283 4.947468 15 S 2.886883 2.886782 4.001986 4.804606 4.804714 16 O 3.301123 3.300787 3.982134 4.537794 4.538105 17 O 3.900527 3.900674 5.156894 6.077247 6.077191 18 H 2.136000 3.485052 4.655578 4.865607 4.029747 19 H 3.485049 2.136001 2.687395 4.029766 4.865630 6 7 8 9 10 6 C 0.000000 7 C 2.439972 0.000000 8 C 3.783020 2.951451 0.000000 9 H 3.922048 4.661899 2.634382 0.000000 10 H 3.394087 5.306827 4.572028 2.492584 0.000000 11 H 2.134290 4.572018 5.306840 4.305880 2.459497 12 H 1.090462 2.634369 4.661906 5.012249 4.305878 13 H 3.455923 1.082870 2.765082 4.972494 6.032038 14 H 4.260730 2.765084 1.082869 3.705782 5.566970 15 S 4.002207 2.650938 2.650805 4.487373 5.762972 16 O 3.982783 3.435883 3.435345 4.469558 5.362014 17 O 5.156743 3.273307 3.273721 5.538492 7.056388 18 H 2.687381 1.082700 4.029355 5.607110 5.924221 19 H 4.655595 4.029348 1.082699 2.420454 4.748054 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 5.566977 3.705764 0.000000 14 H 6.032013 4.972463 2.193186 0.000000 15 S 5.763137 4.487738 2.560791 2.560832 0.000000 16 O 5.362483 4.470608 3.703998 3.703762 1.408916 17 O 7.056318 5.538256 2.723227 2.723745 1.412303 18 H 4.748035 2.420441 1.794090 3.796350 3.299388 19 H 5.924249 5.607127 3.796338 1.794100 3.299142 16 17 18 19 16 O 0.000000 17 O 2.629060 0.000000 18 H 3.926629 3.820989 0.000000 19 H 3.925745 3.821546 5.103739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596735 0.6780014 0.6406363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6030883307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.396600528978E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-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=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 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 0.000460242 -0.000115471 -0.000812818 2 6 0.000460188 0.000114396 -0.000813103 3 6 0.000254549 -0.000018437 0.000023456 4 6 0.000042611 0.000014214 0.000447223 5 6 0.000042637 -0.000013350 0.000447655 6 6 0.000254763 0.000018569 0.000024006 7 6 0.002746896 -0.000801177 -0.004215849 8 6 0.002747402 0.000797173 -0.004217119 9 1 0.000012986 -0.000002290 0.000026840 10 1 -0.000018545 -0.000001555 0.000080789 11 1 -0.000018546 0.000001682 0.000080863 12 1 0.000013029 0.000002316 0.000026935 13 1 0.000124020 -0.000013268 -0.000121348 14 1 0.000124025 0.000013099 -0.000121407 15 16 -0.006430243 0.000002054 0.007728824 16 8 -0.000859207 0.000001069 0.002623430 17 8 -0.000778429 0.000001568 0.000138795 18 1 0.000410780 -0.000047296 -0.000673529 19 1 0.000410844 0.000046704 -0.000673642 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728824 RMS 0.001700827 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 = 0.005330302 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44244 # 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 0.699240 -0.743560 -0.686177 2 6 0 0.699198 0.742894 -0.686788 3 6 0 1.855086 1.415751 -0.072965 4 6 0 2.896288 0.728697 0.435997 5 6 0 2.896375 -0.728322 0.436506 6 6 0 1.855233 -1.415852 -0.071933 7 6 0 -0.325422 -1.478633 -1.162506 8 6 0 -0.325462 1.477510 -1.163834 9 1 0 1.834672 2.506002 -0.065336 10 1 0 3.760907 1.230102 0.869495 11 1 0 3.761072 -1.229322 0.870318 12 1 0 1.834948 -2.506101 -0.063543 13 1 0 -1.142120 -1.096754 -1.761888 14 1 0 -1.142050 1.095071 -1.763007 15 16 0 -1.861180 0.000262 0.457261 16 8 0 -1.380633 0.001370 1.780685 17 8 0 -3.104654 -0.000628 -0.210261 18 1 0 -0.365073 -2.556071 -1.065058 19 1 0 -0.365190 2.555025 -1.067280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486455 0.000000 3 C 2.524803 1.471594 0.000000 4 C 2.872949 2.467398 1.347289 0.000000 5 C 2.467398 2.872952 2.437394 1.457019 0.000000 6 C 1.471594 2.524807 2.831603 2.437392 1.347288 7 C 1.348018 2.492255 3.784068 4.219826 3.674205 8 C 2.492253 1.348021 2.438974 3.674214 4.219836 9 H 3.497758 2.187248 1.090470 2.130065 3.440917 10 H 3.960967 3.468926 2.134210 1.089447 2.184106 11 H 3.468927 3.960970 3.393961 2.184107 1.089447 12 H 2.187248 3.497761 3.921914 3.440915 2.130065 13 H 2.161598 2.816132 4.260092 4.946889 4.612822 14 H 2.816111 2.161590 3.455705 4.612811 4.946868 15 S 2.901116 2.901015 4.011905 4.812959 4.813066 16 O 3.311525 3.311190 3.988279 4.541943 4.542254 17 O 3.904876 3.905022 5.159845 6.079545 6.079490 18 H 2.135769 3.486966 4.657115 4.866143 4.028947 19 H 3.486964 2.135770 2.686304 4.028964 4.866163 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784074 2.956143 0.000000 9 H 3.921914 4.663380 2.632617 0.000000 10 H 3.393959 5.307010 4.571000 2.492430 0.000000 11 H 2.134210 4.570991 5.307020 4.305707 2.459424 12 H 1.090469 2.632605 4.663385 5.012103 4.305705 13 H 3.455705 1.082629 2.766123 4.971865 6.031427 14 H 4.260067 2.766123 1.082629 3.705900 5.566623 15 S 4.012126 2.677560 2.677432 4.495683 5.769776 16 O 3.988927 3.459227 3.458694 4.474278 5.364279 17 O 5.159697 3.288678 3.289089 5.540862 7.058081 18 H 2.686291 1.082562 4.034985 5.609181 5.924637 19 H 4.657130 4.034978 1.082562 2.417786 4.746703 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566630 3.705883 0.000000 14 H 6.031402 4.971834 2.191826 0.000000 15 S 5.769940 4.496049 2.577812 2.577856 0.000000 16 O 5.364746 4.475327 3.716529 3.716295 1.407969 17 O 7.058012 5.540631 2.731407 2.731920 1.411316 18 H 4.746685 2.417772 1.794151 3.797587 3.330260 19 H 5.924660 5.609197 3.797577 1.794161 3.330019 16 17 18 19 16 O 0.000000 17 O 2.633651 0.000000 18 H 3.958550 3.842691 0.000000 19 H 3.957674 3.843242 5.111097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464437 0.6752051 0.6393706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2927777091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.468694047288E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.92D-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 0.000534700 -0.000089256 -0.000870057 2 6 0.000534619 0.000088104 -0.000870284 3 6 0.000255486 -0.000014931 -0.000012083 4 6 0.000023705 0.000010135 0.000465928 5 6 0.000023759 -0.000009304 0.000466322 6 6 0.000255738 0.000014989 -0.000011565 7 6 0.002475372 -0.000525017 -0.003884955 8 6 0.002475757 0.000521269 -0.003885852 9 1 0.000012668 -0.000002132 0.000021020 10 1 -0.000021793 -0.000001295 0.000084518 11 1 -0.000021788 0.000001422 0.000084587 12 1 0.000012713 0.000002152 0.000021111 13 1 0.000128240 0.000007023 -0.000143078 14 1 0.000128245 -0.000007204 -0.000143102 15 16 -0.005757565 0.000002055 0.007059713 16 8 -0.001036467 0.000001014 0.002533163 17 8 -0.000728858 0.000001508 0.000286239 18 1 0.000352708 -0.000021059 -0.000600778 19 1 0.000352761 0.000020526 -0.000600846 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059713 RMS 0.001554967 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 = 0.004993803 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68667 # 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 0.701537 -0.743820 -0.689735 2 6 0 0.701495 0.743149 -0.690347 3 6 0 1.856169 1.415702 -0.073053 4 6 0 2.896309 0.728775 0.437882 5 6 0 2.896396 -0.728397 0.438392 6 6 0 1.856317 -1.415804 -0.072019 7 6 0 -0.316034 -1.480226 -1.177433 8 6 0 -0.316072 1.479088 -1.178763 9 1 0 1.835302 2.505939 -0.064481 10 1 0 3.759835 1.230073 0.873622 11 1 0 3.760000 -1.229286 0.874449 12 1 0 1.835580 -2.506037 -0.062685 13 1 0 -1.136726 -1.095288 -1.768981 14 1 0 -1.136657 1.093596 -1.770099 15 16 0 -1.869289 0.000265 0.467357 16 8 0 -1.383987 0.001373 1.788135 17 8 0 -3.106823 -0.000623 -0.209228 18 1 0 -0.349870 -2.558713 -1.091699 19 1 0 -0.349984 2.557643 -1.093925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525274 1.471955 0.000000 4 C 2.873513 2.467856 1.347150 0.000000 5 C 2.467857 2.873516 2.437378 1.457172 0.000000 6 C 1.471955 2.525276 2.831506 2.437376 1.347150 7 C 1.347440 2.493193 3.784774 4.219961 3.673669 8 C 2.493190 1.347442 2.438287 3.673677 4.219969 9 H 3.498185 2.187386 1.090471 2.129886 3.440891 10 H 3.961505 3.469372 2.134150 1.089425 2.184160 11 H 3.469372 3.961507 3.393862 2.184161 1.089425 12 H 2.187385 3.498188 3.921807 3.440890 2.129886 13 H 2.160443 2.814669 4.258951 4.945990 4.612286 14 H 2.814648 2.160435 3.455535 4.612275 4.945969 15 S 2.915763 2.915662 4.021759 4.821050 4.821156 16 O 3.323336 3.323001 3.995367 4.546782 4.547092 17 O 3.909838 3.909982 5.162927 6.081806 6.081752 18 H 2.135619 3.488373 4.658350 4.866711 4.028583 19 H 3.488370 2.135620 2.685763 4.028599 4.866728 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784779 2.959314 0.000000 9 H 3.921807 4.664378 2.631437 0.000000 10 H 3.393859 5.307095 4.570264 2.492328 0.000000 11 H 2.134150 4.570256 5.307102 4.305574 2.459360 12 H 1.090470 2.631424 4.664382 5.011977 4.305572 13 H 3.455534 1.082424 2.765726 4.970625 6.030503 14 H 4.258927 2.765725 1.082423 3.706263 5.566284 15 S 4.021980 2.703662 2.703537 4.503915 5.776203 16 O 3.996014 3.482850 3.482322 4.479828 5.367023 17 O 5.162782 3.303808 3.304215 5.543321 7.059616 18 H 2.685750 1.082419 4.038881 5.610780 5.925121 19 H 4.658362 4.038875 1.082418 2.416175 4.745977 11 12 13 14 15 11 H 0.000000 12 H 2.492329 0.000000 13 H 5.566292 3.706246 0.000000 14 H 6.030478 4.970595 2.188885 0.000000 15 S 5.776367 4.504281 2.595783 2.595830 0.000000 16 O 5.367489 4.480875 3.730533 3.730302 1.407116 17 O 7.059549 5.543096 2.740876 2.741385 1.410411 18 H 4.745961 2.416161 1.794287 3.797186 3.359711 19 H 5.925142 5.610794 3.797179 1.794296 3.359475 16 17 18 19 16 O 0.000000 17 O 2.637732 0.000000 18 H 3.989596 3.863077 0.000000 19 H 3.988727 3.863622 5.116357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334311 0.6723320 0.6381291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9833342769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.534487896351E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=8.59D-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= 39 RMS=4.73D-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 0.000595177 -0.000068899 -0.000918435 2 6 0.000595074 0.000067704 -0.000918622 3 6 0.000257803 -0.000008935 -0.000050198 4 6 0.000001212 0.000007839 0.000481931 5 6 0.000001293 -0.000007043 0.000482294 6 6 0.000258075 0.000008923 -0.000049709 7 6 0.002215135 -0.000300393 -0.003548252 8 6 0.002215404 0.000296914 -0.003548829 9 1 0.000013030 -0.000001706 0.000014493 10 1 -0.000025223 -0.000001237 0.000087844 11 1 -0.000025216 0.000001363 0.000087908 12 1 0.000013077 0.000001717 0.000014578 13 1 0.000128815 0.000023706 -0.000156735 14 1 0.000128821 -0.000023890 -0.000156740 15 16 -0.005094694 0.000001994 0.006388724 16 8 -0.001191105 0.000000959 0.002432087 17 8 -0.000683289 0.000001462 0.000416183 18 1 0.000298286 -0.000001759 -0.000529243 19 1 0.000298327 0.000001281 -0.000529281 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388724 RMS 0.001412789 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 = 0.004630859 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93089 # 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 0.704301 -0.744018 -0.693833 2 6 0 0.704258 0.743342 -0.694445 3 6 0 1.857362 1.415681 -0.073328 4 6 0 2.896235 0.728843 0.440021 5 6 0 2.896323 -0.728461 0.440533 6 6 0 1.857511 -1.415782 -0.072292 7 6 0 -0.306842 -1.481124 -1.192379 8 6 0 -0.306880 1.479972 -1.193711 9 1 0 1.836033 2.505897 -0.063899 10 1 0 3.758491 1.230043 0.878332 11 1 0 3.758656 -1.229250 0.879162 12 1 0 1.836313 -2.505994 -0.062098 13 1 0 -1.130648 -1.093071 -1.777212 14 1 0 -1.130578 1.091369 -1.778329 15 16 0 -1.877137 0.000268 0.477368 16 8 0 -1.388144 0.001376 1.795977 17 8 0 -3.109061 -0.000619 -0.207695 18 1 0 -0.335806 -2.560409 -1.117430 19 1 0 -0.335919 2.559316 -1.119659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525643 1.472234 0.000000 4 C 2.873938 2.468195 1.347046 0.000000 5 C 2.468195 2.873940 2.437384 1.457304 0.000000 6 C 1.472234 2.525646 2.831463 2.437382 1.347045 7 C 1.346954 2.493695 3.785173 4.219999 3.673305 8 C 2.493692 1.346956 2.437895 3.673312 4.220005 9 H 3.498511 2.187488 1.090465 2.129761 3.440892 10 H 3.961906 3.469704 2.134107 1.089405 2.184203 11 H 3.469704 3.961907 3.393791 2.184203 1.089405 12 H 2.187487 3.498514 3.921747 3.440890 2.129761 13 H 2.159302 2.812770 4.257377 4.944824 4.611706 14 H 2.812750 2.159294 3.455429 4.611695 4.944802 15 S 2.930785 2.930684 4.031518 4.828799 4.828905 16 O 3.336629 3.336295 4.003482 4.552332 4.552642 17 O 3.915444 3.915585 5.166170 6.084014 6.083962 18 H 2.135540 3.489330 4.659337 4.867332 4.028640 19 H 3.489327 2.135541 2.685738 4.028654 4.867347 6 7 8 9 10 6 C 0.000000 7 C 2.437886 0.000000 8 C 3.785177 2.961097 0.000000 9 H 3.921747 4.664946 2.630793 0.000000 10 H 3.393789 5.307091 4.569799 2.492277 0.000000 11 H 2.134107 4.569792 5.307096 4.305481 2.459294 12 H 1.090465 2.630781 4.664949 5.011891 4.305479 13 H 3.455429 1.082253 2.763986 4.968824 6.029300 14 H 4.257353 2.763983 1.082252 3.706878 5.565975 15 S 4.031740 2.729177 2.729055 4.512070 5.782164 16 O 4.004129 3.506750 3.506225 4.486322 5.370247 17 O 5.166029 3.318724 3.319126 5.545922 7.060967 18 H 2.685726 1.082271 4.041204 5.611975 5.925695 19 H 4.659347 4.041199 1.082271 2.415545 4.745854 11 12 13 14 15 11 H 0.000000 12 H 2.492278 0.000000 13 H 5.565983 3.706862 0.000000 14 H 6.029275 4.968795 2.184441 0.000000 15 S 5.782329 4.512437 2.614531 2.614579 0.000000 16 O 5.370712 4.487368 3.745904 3.745677 1.406359 17 O 7.060902 5.545704 2.751536 2.752040 1.409592 18 H 4.745839 2.415531 1.794482 3.795252 3.387647 19 H 5.925712 5.611986 3.795247 1.794490 3.387414 16 17 18 19 16 O 0.000000 17 O 2.641261 0.000000 18 H 4.019714 3.882149 0.000000 19 H 4.018852 3.882687 5.119725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206161 0.6693922 0.6369089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6745234537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.594316727830E-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=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 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 0.000639447 -0.000053286 -0.000954573 2 6 0.000639330 0.000052070 -0.000954720 3 6 0.000261053 -0.000002657 -0.000090330 4 6 -0.000023484 0.000006753 0.000494750 5 6 -0.000023387 -0.000005996 0.000495085 6 6 0.000261341 0.000002580 -0.000089871 7 6 0.001973330 -0.000129566 -0.003216931 8 6 0.001973499 0.000126364 -0.003217266 9 1 0.000014052 -0.000001179 0.000007309 10 1 -0.000028747 -0.000001306 0.000090568 11 1 -0.000028737 0.000001431 0.000090625 12 1 0.000014100 0.000001182 0.000007389 13 1 0.000126356 0.000035751 -0.000163251 14 1 0.000126359 -0.000035937 -0.000163240 15 16 -0.004462580 0.000001896 0.005738628 16 8 -0.001319604 0.000000906 0.002324084 17 8 -0.000641915 0.000001419 0.000525319 18 1 0.000249780 0.000011158 -0.000461779 19 1 0.000249807 -0.000011582 -0.000461795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738628 RMS 0.001278333 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 = 0.004244312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17512 # 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 0.707520 -0.744168 -0.698488 2 6 0 0.707476 0.743486 -0.699101 3 6 0 1.858681 1.415690 -0.073834 4 6 0 2.896040 0.728903 0.442435 5 6 0 2.896129 -0.728518 0.442949 6 6 0 1.858832 -1.415792 -0.072796 7 6 0 -0.297852 -1.481428 -1.207268 8 6 0 -0.297889 1.480261 -1.208601 9 1 0 1.836915 2.505881 -0.063684 10 1 0 3.756836 1.230011 0.883671 11 1 0 3.757002 -1.229210 0.884504 12 1 0 1.837198 -2.505978 -0.061878 13 1 0 -1.123995 -1.090212 -1.786411 14 1 0 -1.123925 1.088500 -1.787527 15 16 0 -1.884675 0.000272 0.487249 16 8 0 -1.393143 0.001379 1.804211 17 8 0 -3.111376 -0.000614 -0.205647 18 1 0 -0.322863 -2.561298 -1.142116 19 1 0 -0.322975 2.560182 -1.144347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874241 2.468426 1.346968 0.000000 5 C 2.468427 2.874243 2.437414 1.457420 0.000000 6 C 1.472443 2.525937 2.831482 2.437412 1.346968 7 C 1.346545 2.493825 3.785314 4.219956 3.673091 8 C 2.493822 1.346546 2.437757 3.673097 4.219961 9 H 3.498761 2.187561 1.090455 2.129684 3.440922 10 H 3.962188 3.469938 2.134077 1.089388 2.184236 11 H 3.469938 3.962189 3.393749 2.184236 1.089388 12 H 2.187560 3.498762 3.921745 3.440920 2.129683 13 H 2.158186 2.810512 4.255446 4.943442 4.611102 14 H 2.810492 2.158179 3.455392 4.611091 4.943420 15 S 2.946122 2.946021 4.041155 4.836129 4.836236 16 O 3.351437 3.351104 4.012691 4.558598 4.558907 17 O 3.921700 3.921838 5.169599 6.086152 6.086101 18 H 2.135522 3.489908 4.660128 4.868014 4.029072 19 H 3.489905 2.135523 2.686165 4.029084 4.868026 6 7 8 9 10 6 C 0.000000 7 C 2.437749 0.000000 8 C 3.785317 2.961690 0.000000 9 H 3.921745 4.665152 2.630612 0.000000 10 H 3.393747 5.307016 4.569575 2.492272 0.000000 11 H 2.134077 4.569569 5.307020 4.305427 2.459221 12 H 1.090455 2.630600 4.665155 5.011859 4.305425 13 H 3.455392 1.082113 2.761095 4.966554 6.027875 14 H 4.255423 2.761092 1.082113 3.707718 5.565712 15 S 4.041377 2.754057 2.753936 4.520158 5.787577 16 O 4.013336 3.530918 3.530398 4.493866 5.373938 17 O 5.169463 3.333462 3.333859 5.548716 7.062109 18 H 2.686154 1.082122 4.042183 5.612838 5.926362 19 H 4.660136 4.042178 1.082121 2.415762 4.746269 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565720 3.707704 0.000000 14 H 6.027850 4.966526 2.178712 0.000000 15 S 5.787741 4.520527 2.633879 2.633930 0.000000 16 O 5.374402 4.494911 3.762523 3.762299 1.405701 17 O 7.062046 5.548504 2.763281 2.763779 1.408865 18 H 4.746256 2.415748 1.794720 3.792002 3.414048 19 H 5.926376 5.612848 3.791999 1.794728 3.413818 16 17 18 19 16 O 0.000000 17 O 2.644212 0.000000 18 H 4.048908 3.899985 0.000000 19 H 4.048052 3.900514 5.121480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079763 0.6663982 0.6357059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3660684495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.648630384126E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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= 39 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666816 -0.000041408 -0.000976468 2 6 0.000666684 0.000040187 -0.000976582 3 6 0.000264598 0.000002355 -0.000130989 4 6 -0.000048916 0.000006455 0.000503570 5 6 -0.000048808 -0.000005738 0.000503878 6 6 0.000264891 -0.000002487 -0.000130565 7 6 0.001754256 -0.000009807 -0.002899563 8 6 0.001754338 0.000006878 -0.002899722 9 1 0.000015620 -0.000000678 -0.000000297 10 1 -0.000032226 -0.000001444 0.000092454 11 1 -0.000032215 0.000001565 0.000092507 12 1 0.000015666 0.000000674 -0.000000224 13 1 0.000121595 0.000042876 -0.000163871 14 1 0.000121596 -0.000043060 -0.000163849 15 16 -0.003876280 0.000001774 0.005126339 16 8 -0.001420172 0.000000855 0.002211870 17 8 -0.000604160 0.000001378 0.000611850 18 1 0.000208350 0.000018707 -0.000400169 19 1 0.000208366 -0.000019080 -0.000400170 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126339 RMS 0.001154134 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 = 0.003853810 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41934 # 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 0.711163 -0.744280 -0.703698 2 6 0 0.711118 0.743591 -0.704312 3 6 0 1.860140 1.415728 -0.074612 4 6 0 2.895700 0.728957 0.445134 5 6 0 2.895789 -0.728568 0.445649 6 6 0 1.860293 -1.415831 -0.073572 7 6 0 -0.289061 -1.481260 -1.222025 8 6 0 -0.289097 1.480077 -1.223359 9 1 0 1.837996 2.505892 -0.063933 10 1 0 3.754835 1.229974 0.889662 11 1 0 3.755002 -1.229166 0.890498 12 1 0 1.838282 -2.505990 -0.062122 13 1 0 -1.116883 -1.086876 -1.796393 14 1 0 -1.116813 1.085153 -1.797507 15 16 0 -1.891863 0.000275 0.496956 16 8 0 -1.398997 0.001383 1.812825 17 8 0 -3.113773 -0.000608 -0.203087 18 1 0 -0.310956 -2.561543 -1.165665 19 1 0 -0.311068 2.560405 -1.167897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526169 1.472596 0.000000 4 C 2.874447 2.468570 1.346913 0.000000 5 C 2.468570 2.874448 2.437467 1.457525 0.000000 6 C 1.472596 2.526171 2.831559 2.437466 1.346913 7 C 1.346198 2.493661 3.785255 4.219855 3.673003 8 C 2.493658 1.346200 2.437823 3.673008 4.219858 9 H 3.498953 2.187611 1.090441 2.129645 3.440979 10 H 3.962375 3.470091 2.134057 1.089374 2.184260 11 H 3.470091 3.962375 3.393730 2.184260 1.089374 12 H 2.187611 3.498955 3.921799 3.440977 2.129644 13 H 2.157106 2.807996 4.253260 4.941914 4.610496 14 H 2.807978 2.157099 3.455416 4.610486 4.941894 15 S 2.961701 2.961600 4.050645 4.842976 4.843083 16 O 3.367740 3.367408 4.023029 4.565563 4.565872 17 O 3.928587 3.928722 5.173232 6.088204 6.088154 18 H 2.135553 3.490186 4.660766 4.868748 4.029807 19 H 3.490183 2.135553 2.686950 4.029818 4.868758 6 7 8 9 10 6 C 0.000000 7 C 2.437816 0.000000 8 C 3.785257 2.961337 0.000000 9 H 3.921799 4.665076 2.630797 0.000000 10 H 3.393728 5.306892 4.569551 2.492305 0.000000 11 H 2.134057 4.569546 5.306895 4.305405 2.459140 12 H 1.090441 2.630786 4.665077 5.011883 4.305403 13 H 3.455416 1.082001 2.757326 4.963941 6.026303 14 H 4.253238 2.757322 1.082000 3.708730 5.565501 15 S 4.050867 2.778276 2.778157 4.528196 5.792372 16 O 4.023674 3.555348 3.554832 4.502545 5.378071 17 O 5.173099 3.348068 3.348459 5.551750 7.063017 18 H 2.686940 1.081974 4.042091 5.613440 5.927109 19 H 4.660773 4.042087 1.081973 2.416647 4.747121 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565509 3.708717 0.000000 14 H 6.026278 4.963915 2.172029 0.000000 15 S 5.792537 4.528566 2.653666 2.653719 0.000000 16 O 5.378535 4.503589 3.780258 3.780037 1.405144 17 O 7.062956 5.551545 2.775999 2.776491 1.408235 18 H 4.747110 2.416633 1.794987 3.787746 3.438966 19 H 5.927121 5.613448 3.787744 1.794994 3.438737 16 17 18 19 16 O 0.000000 17 O 2.646575 0.000000 18 H 4.077232 3.916724 0.000000 19 H 4.076381 3.917244 5.121948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954879 0.6633641 0.6345156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0576865089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.697929835650E-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=2.47D-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= 37 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 0.000678146 -0.000032394 -0.000983589 2 6 0.000678007 0.000031184 -0.000983680 3 6 0.000267710 0.000005320 -0.000169978 4 6 -0.000073609 0.000006657 0.000507431 5 6 -0.000073493 -0.000005983 0.000507714 6 6 0.000268004 -0.000005499 -0.000169589 7 6 0.001559728 0.000065550 -0.002602319 8 6 0.001559738 -0.000068218 -0.002602356 9 1 0.000017538 -0.000000287 -0.000007925 10 1 -0.000035495 -0.000001607 0.000093287 11 1 -0.000035483 0.000001724 0.000093335 12 1 0.000017583 0.000000275 -0.000007858 13 1 0.000115238 0.000045489 -0.000160030 14 1 0.000115235 -0.000045668 -0.000160002 15 16 -0.003345604 0.000001639 0.004563400 16 8 -0.001492579 0.000000809 0.002097420 17 8 -0.000569036 0.000001335 0.000675319 18 1 0.000174184 0.000022100 -0.000345294 19 1 0.000174189 -0.000022427 -0.000345284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563400 RMS 0.001041508 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 = 0.003482933 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66358 # 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 0.715186 -0.744363 -0.709437 2 6 0 0.715141 0.743668 -0.710052 3 6 0 1.861746 1.415789 -0.075695 4 6 0 2.895198 0.729006 0.448116 5 6 0 2.895288 -0.728613 0.448632 6 6 0 1.861900 -1.415893 -0.074652 7 6 0 -0.280458 -1.480750 -1.236584 8 6 0 -0.280495 1.479552 -1.237918 9 1 0 1.839321 2.505929 -0.064728 10 1 0 3.752468 1.229934 0.896300 11 1 0 3.752636 -1.229118 0.897140 12 1 0 1.839610 -2.506028 -0.062914 13 1 0 -1.109426 -1.083257 -1.806974 14 1 0 -1.109357 1.081522 -1.808085 15 16 0 -1.898675 0.000279 0.506459 16 8 0 -1.405699 0.001386 1.821798 17 8 0 -3.116251 -0.000602 -0.200034 18 1 0 -0.299956 -2.561314 -1.188029 19 1 0 -0.300067 2.560155 -1.190261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488031 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874578 2.468647 1.346875 0.000000 5 C 2.468647 2.874579 2.437538 1.457620 0.000000 6 C 1.472705 2.526359 2.831682 2.437537 1.346875 7 C 1.345903 2.493288 3.785055 4.219719 3.673013 8 C 2.493285 1.345905 2.438037 3.673017 4.219721 9 H 3.499104 2.187644 1.090426 2.129634 3.441057 10 H 3.962490 3.470184 2.134045 1.089362 2.184278 11 H 3.470185 3.962490 3.393731 2.184279 1.089362 12 H 2.187643 3.499105 3.921900 3.441055 2.129633 13 H 2.156072 2.805341 4.250932 4.940318 4.609910 14 H 2.805323 2.156065 3.455483 4.609899 4.940298 15 S 2.977443 2.977341 4.059968 4.849296 4.849403 16 O 3.385475 3.385144 4.034502 4.573199 4.573508 17 O 3.936062 3.936193 5.177073 6.090152 6.090105 18 H 2.135620 3.490242 4.661286 4.869516 4.030761 19 H 3.490239 2.135620 2.687986 4.030770 4.869524 6 7 8 9 10 6 C 0.000000 7 C 2.438030 0.000000 8 C 3.785056 2.960303 0.000000 9 H 3.921900 4.664795 2.631243 0.000000 10 H 3.393729 5.306741 4.569681 2.492363 0.000000 11 H 2.134045 4.569677 5.306742 4.305409 2.459053 12 H 1.090425 2.631232 4.664796 5.011957 4.305407 13 H 3.455483 1.081912 2.752988 4.961127 6.024663 14 H 4.250910 2.752984 1.081911 3.709842 5.565345 15 S 4.060192 2.801833 2.801716 4.536204 5.796503 16 O 4.035146 3.580027 3.579514 4.512412 5.382617 17 O 5.176945 3.362587 3.362971 5.555060 7.063673 18 H 2.687977 1.081830 4.041221 5.613845 5.927911 19 H 4.661292 4.041218 1.081830 2.418004 4.748291 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565353 3.709829 0.000000 14 H 6.024639 4.961102 2.164779 0.000000 15 S 5.796669 4.536577 2.673749 2.673803 0.000000 16 O 5.383080 4.513456 3.798974 3.798758 1.404686 17 O 7.063615 5.554864 2.789577 2.790062 1.407702 18 H 4.748282 2.417991 1.795268 3.782836 3.462506 19 H 5.927920 5.613852 3.782835 1.795275 3.462278 16 17 18 19 16 O 0.000000 17 O 2.648358 0.000000 18 H 4.104772 3.932543 0.000000 19 H 4.103927 3.933054 5.121469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831291 0.6603043 0.6333332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7491453818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.742722787851E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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= 37 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 0.000675547 -0.000025531 -0.000976673 2 6 0.000675403 0.000024348 -0.000976744 3 6 0.000269682 0.000006130 -0.000204851 4 6 -0.000096195 0.000007192 0.000505462 5 6 -0.000096075 -0.000006559 0.000505720 6 6 0.000269972 -0.000006349 -0.000204500 7 6 0.001389554 0.000105605 -0.002329220 8 6 0.001389504 -0.000108028 -0.002329180 9 1 0.000019560 -0.000000049 -0.000015086 10 1 -0.000038383 -0.000001771 0.000092917 11 1 -0.000038371 0.000001884 0.000092960 12 1 0.000019603 0.000000031 -0.000015025 13 1 0.000107930 0.000044487 -0.000153168 14 1 0.000107924 -0.000044660 -0.000153137 15 16 -0.002875802 0.000001502 0.004056580 16 8 -0.001537918 0.000000767 0.001982245 17 8 -0.000535412 0.000001287 0.000716393 18 1 0.000146740 0.000022545 -0.000297354 19 1 0.000146737 -0.000022830 -0.000297339 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056580 RMS 0.000940817 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 = 0.003156639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90781 # 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 0.719538 -0.744425 -0.715664 2 6 0 0.719492 0.743722 -0.716279 3 6 0 1.863500 1.415865 -0.077100 4 6 0 2.894525 0.729051 0.451365 5 6 0 2.894616 -0.728654 0.451883 6 6 0 1.863656 -1.415971 -0.076055 7 6 0 -0.272028 -1.480025 -1.250892 8 6 0 -0.272065 1.478813 -1.252226 9 1 0 1.840918 2.505985 -0.066122 10 1 0 3.749729 1.229894 0.903551 11 1 0 3.749898 -1.229069 0.904394 12 1 0 1.841211 -2.506085 -0.064303 13 1 0 -1.101725 -1.079547 -1.817987 14 1 0 -1.101656 1.077799 -1.819096 15 16 0 -1.905103 0.000282 0.515739 16 8 0 -1.413218 0.001390 1.831101 17 8 0 -3.118802 -0.000596 -0.196528 18 1 0 -0.289708 -2.560770 -1.209204 19 1 0 -0.289821 2.559590 -1.211436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488148 0.000000 3 C 2.526513 1.472780 0.000000 4 C 2.874658 2.468679 1.346849 0.000000 5 C 2.468680 2.874658 2.437619 1.457705 0.000000 6 C 1.472780 2.526514 2.831836 2.437618 1.346848 7 C 1.345651 2.492785 3.784765 4.219568 3.673096 8 C 2.492782 1.345653 2.438344 3.673099 4.219569 9 H 3.499224 2.187663 1.090409 2.129642 3.441148 10 H 3.962556 3.470237 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393745 2.184292 1.089353 12 H 2.187663 3.499225 3.922035 3.441147 2.129641 13 H 2.155092 2.802660 4.248569 4.938725 4.609358 14 H 2.802644 2.155086 3.455574 4.609347 4.938705 15 S 2.993273 2.993171 4.069116 4.855067 4.855175 16 O 3.404541 3.404211 4.047079 4.581464 4.581772 17 O 3.944064 3.944192 5.181116 6.091983 6.091937 18 H 2.135712 3.490147 4.661716 4.870293 4.031845 19 H 3.490145 2.135712 2.689166 4.031853 4.870299 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784766 2.958839 0.000000 9 H 3.922034 4.664386 2.631847 0.000000 10 H 3.393744 5.306582 4.569919 2.492435 0.000000 11 H 2.134038 4.569915 5.306583 4.305431 2.458963 12 H 1.090409 2.631837 4.664387 5.012071 4.305430 13 H 3.455575 1.081840 2.748387 4.958248 6.023030 14 H 4.248548 2.748383 1.081839 3.710981 5.565238 15 S 4.069342 2.824754 2.824636 4.544204 5.799954 16 O 4.047722 3.604939 3.604430 4.523478 5.387541 17 O 5.180993 3.377058 3.377435 5.558667 7.064064 18 H 2.689158 1.081693 4.039850 5.614108 5.928736 19 H 4.661720 4.039847 1.081692 2.419641 4.749655 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565246 3.710969 0.000000 14 H 6.023008 4.958225 2.157347 0.000000 15 S 5.800121 4.544579 2.694017 2.694073 0.000000 16 O 5.388004 4.524521 3.818546 3.818333 1.404325 17 O 7.064009 5.558479 2.803902 2.804379 1.407263 18 H 4.749646 2.419629 1.795553 3.777620 3.484812 19 H 5.928743 5.614114 3.777620 1.795559 3.484584 16 17 18 19 16 O 0.000000 17 O 2.649585 0.000000 18 H 4.131632 3.947629 0.000000 19 H 4.130791 3.948130 5.120360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708836 0.6572320 0.6321540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4403209245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783495402158E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 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 0.000661808 -0.000020277 -0.000957340 2 6 0.000661662 0.000019132 -0.000957395 3 6 0.000269914 0.000005149 -0.000233447 4 6 -0.000115527 0.000007946 0.000497118 5 6 -0.000115405 -0.000007355 0.000497350 6 6 0.000270196 -0.000005398 -0.000233134 7 6 0.001242155 0.000120200 -0.002082416 8 6 0.001242058 -0.000122399 -0.002082334 9 1 0.000021439 0.000000022 -0.000021306 10 1 -0.000040733 -0.000001924 0.000091286 11 1 -0.000040720 0.000002031 0.000091325 12 1 0.000021481 -0.000000045 -0.000021252 13 1 0.000100238 0.000041017 -0.000144559 14 1 0.000100231 -0.000041181 -0.000144528 15 16 -0.002468314 0.000001365 0.003608572 16 8 -0.001558313 0.000000730 0.001867614 17 8 -0.000502265 0.000001237 0.000736631 18 1 0.000125052 0.000021111 -0.000256100 19 1 0.000125042 -0.000021361 -0.000256083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608572 RMS 0.000851720 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 = 0.002901029 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15205 # 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 0.724164 -0.744472 -0.722323 2 6 0 0.724117 0.743761 -0.722938 3 6 0 1.865396 1.415948 -0.078826 4 6 0 2.893680 0.729091 0.454852 5 6 0 2.893772 -0.728690 0.455372 6 6 0 1.865554 -1.416056 -0.077779 7 6 0 -0.263750 -1.479194 -1.264915 8 6 0 -0.263787 1.477967 -1.266248 9 1 0 1.842802 2.506055 -0.068128 10 1 0 3.746628 1.229855 0.911348 11 1 0 3.746798 -1.229022 0.912194 12 1 0 1.843098 -2.506157 -0.066304 13 1 0 -1.093861 -1.075912 -1.829299 14 1 0 -1.093793 1.074151 -1.830405 15 16 0 -1.911156 0.000286 0.524795 16 8 0 -1.421505 0.001393 1.840699 17 8 0 -3.121412 -0.000590 -0.192623 18 1 0 -0.280061 -2.560046 -1.229223 19 1 0 -0.280174 2.558846 -1.231454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488234 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874705 2.468686 1.346831 0.000000 5 C 2.468686 2.874705 2.437703 1.457781 0.000000 6 C 1.472832 2.526642 2.832004 2.437702 1.346830 7 C 1.345435 2.492218 3.784431 4.219418 3.673225 8 C 2.492216 1.345436 2.438697 3.673228 4.219418 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 10 H 3.962592 3.470267 2.134036 1.089345 2.184302 11 H 3.470267 3.962592 3.393768 2.184302 1.089345 12 H 2.187672 3.499322 3.922188 3.441243 2.129660 13 H 2.154174 2.800052 4.246261 4.937192 4.608850 14 H 2.800036 2.154167 3.455670 4.608840 4.937174 15 S 3.009133 3.009029 4.078088 4.860298 4.860407 16 O 3.424806 3.424476 4.060697 4.590309 4.590617 17 O 3.952518 3.952643 5.185343 6.093684 6.093641 18 H 2.135819 3.489963 4.662073 4.871053 4.032981 19 H 3.489960 2.135819 2.690398 4.032987 4.871058 6 7 8 9 10 6 C 0.000000 7 C 2.438691 0.000000 8 C 3.784432 2.957162 0.000000 9 H 3.922188 4.663911 2.632523 0.000000 10 H 3.393767 5.306430 4.570221 2.492511 0.000000 11 H 2.134036 4.570217 5.306430 4.305465 2.458877 12 H 1.090393 2.632513 4.663912 5.012212 4.305463 13 H 3.455671 1.081782 2.743783 4.955421 6.021465 14 H 4.246241 2.743779 1.081781 3.712083 5.565171 15 S 4.078315 2.847081 2.846963 4.552212 5.802739 16 O 4.061339 3.630065 3.629559 4.535708 5.392811 17 O 5.185225 3.391506 3.391875 5.562570 7.064185 18 H 2.690391 1.081564 4.038216 5.614273 5.929554 19 H 4.662077 4.038213 1.081563 2.421393 4.751100 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565179 3.712072 0.000000 14 H 6.021443 4.955400 2.150063 0.000000 15 S 5.802906 4.552590 2.714393 2.714450 0.000000 16 O 5.393273 4.536750 3.838857 3.838647 1.404053 17 O 7.064133 5.562390 2.818863 2.819333 1.406914 18 H 4.751094 2.421381 1.795833 3.772395 3.506044 19 H 5.929560 5.614278 3.772396 1.795839 3.505815 16 17 18 19 16 O 0.000000 17 O 2.650299 0.000000 18 H 4.157918 3.962149 0.000000 19 H 4.157081 3.962640 5.118892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587428 0.6541584 0.6309738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1312293089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000337 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) = -0.820695552289E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-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= 39 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 0.000639862 -0.000016238 -0.000927685 2 6 0.000639715 0.000015139 -0.000927726 3 6 0.000267973 0.000002964 -0.000254304 4 6 -0.000130771 0.000008834 0.000482333 5 6 -0.000130651 -0.000008286 0.000482545 6 6 0.000268245 -0.000003233 -0.000254031 7 6 0.001115198 0.000118447 -0.001862487 8 6 0.001115067 -0.000120444 -0.001862385 9 1 0.000022969 -0.000000061 -0.000026238 10 1 -0.000042418 -0.000002058 0.000088439 11 1 -0.000042405 0.000002159 0.000088473 12 1 0.000023009 0.000000035 -0.000026190 13 1 0.000092616 0.000036187 -0.000135219 14 1 0.000092606 -0.000036342 -0.000135190 15 16 -0.002121575 0.000001234 0.003218763 16 8 -0.001556610 0.000000700 0.001754691 17 8 -0.000468827 0.000001184 0.000738240 18 1 0.000108007 0.000018672 -0.000221024 19 1 0.000107991 -0.000018892 -0.000221005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218763 RMS 0.000773397 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 = 0.002745389 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.39630 # 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 0.729013 -0.744508 -0.729350 2 6 0 0.728965 0.743789 -0.729965 3 6 0 1.867423 1.416031 -0.080855 4 6 0 2.892674 0.729127 0.458535 5 6 0 2.892766 -0.728722 0.459057 6 6 0 1.867583 -1.416141 -0.079805 7 6 0 -0.255603 -1.478340 -1.278637 8 6 0 -0.255642 1.477098 -1.279969 9 1 0 1.844964 2.506131 -0.070714 10 1 0 3.743194 1.229819 0.919603 11 1 0 3.743365 -1.228976 0.920453 12 1 0 1.845264 -2.506236 -0.068886 13 1 0 -1.085891 -1.072472 -1.840810 14 1 0 -1.085823 1.070698 -1.841913 15 16 0 -1.916858 0.000289 0.533637 16 8 0 -1.430493 0.001397 1.850556 17 8 0 -3.124059 -0.000583 -0.188387 18 1 0 -0.270877 -2.559246 -1.248152 19 1 0 -0.270992 2.558027 -1.250382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472868 0.000000 4 C 2.874734 2.468680 1.346818 0.000000 5 C 2.468681 2.874734 2.437786 1.457849 0.000000 6 C 1.472868 2.526748 2.832173 2.437785 1.346818 7 C 1.345248 2.491640 3.784086 4.219279 3.673381 8 C 2.491638 1.345249 2.439059 3.673383 4.219279 9 H 3.499401 2.187674 1.090378 2.129682 3.441340 10 H 3.962612 3.470284 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393795 2.184310 1.089339 12 H 2.187673 3.499402 3.922349 3.441339 2.129681 13 H 2.153318 2.797585 4.244073 4.935759 4.608390 14 H 2.797571 2.153312 3.455755 4.608380 4.935742 15 S 3.024978 3.024873 4.086895 4.865022 4.865131 16 O 3.446121 3.445793 4.075265 4.599682 4.599990 17 O 3.961342 3.961463 5.189726 6.095249 6.095208 18 H 2.135932 3.489733 4.662375 4.871778 4.034106 19 H 3.489731 2.135932 2.691610 4.034111 4.871782 6 7 8 9 10 6 C 0.000000 7 C 2.439054 0.000000 8 C 3.784086 2.955438 0.000000 9 H 3.922348 4.663418 2.633202 0.000000 10 H 3.393794 5.306294 4.570552 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305504 2.458795 12 H 1.090378 2.633194 4.663419 5.012368 4.305503 13 H 3.455756 1.081733 2.739372 4.952732 6.020006 14 H 4.244055 2.739368 1.081732 3.713103 5.565132 15 S 4.087123 2.868876 2.868757 4.560240 5.804903 16 O 4.075906 3.655384 3.654880 4.549021 5.398400 17 O 5.189613 3.405944 3.406305 5.566746 7.064042 18 H 2.691604 1.081444 4.036497 5.614373 5.930340 19 H 4.662377 4.036495 1.081443 2.423134 4.752542 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565140 3.713093 0.000000 14 H 6.019986 4.952712 2.143170 0.000000 15 S 5.805071 4.560621 2.734835 2.734892 0.000000 16 O 5.398863 4.550062 3.859809 3.859602 1.403861 17 O 7.063993 5.566574 2.834357 2.834819 1.406646 18 H 4.752536 2.423124 1.796104 3.767384 3.526364 19 H 5.930344 5.614377 3.767385 1.796109 3.526134 16 17 18 19 16 O 0.000000 17 O 2.650558 0.000000 18 H 4.183729 3.976243 0.000000 19 H 4.182895 3.976722 5.117273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467047 0.6510918 0.6297891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8220130026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.854724150975E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612361 -0.000013135 -0.000889960 2 6 0.000612217 0.000012088 -0.000889991 3 6 0.000263623 0.000000183 -0.000266892 4 6 -0.000141454 0.000009748 0.000461580 5 6 -0.000141334 -0.000009243 0.000461767 6 6 0.000263887 -0.000000465 -0.000266654 7 6 0.001006102 0.000107717 -0.001668746 8 6 0.001005947 -0.000109533 -0.001668635 9 1 0.000024009 -0.000000263 -0.000029701 10 1 -0.000043364 -0.000002170 0.000084514 11 1 -0.000043352 0.000002265 0.000084544 12 1 0.000024047 0.000000234 -0.000029659 13 1 0.000085391 0.000030910 -0.000125872 14 1 0.000085380 -0.000031056 -0.000125845 15 16 -0.001831748 0.000001113 0.002884040 16 8 -0.001536105 0.000000673 0.001644605 17 8 -0.000434700 0.000001128 0.000723852 18 1 0.000094556 0.000015873 -0.000191482 19 1 0.000094536 -0.000016066 -0.000191465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884040 RMS 0.000704747 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 = 0.002711644 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.64056 # 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 0.734038 -0.744536 -0.736675 2 6 0 0.733989 0.743809 -0.737290 3 6 0 1.869563 1.416110 -0.083151 4 6 0 2.891524 0.729159 0.462364 5 6 0 2.891617 -0.728749 0.462886 6 6 0 1.869726 -1.416222 -0.082100 7 6 0 -0.247564 -1.477517 -1.292061 8 6 0 -0.247604 1.476260 -1.293393 9 1 0 1.847382 2.506210 -0.073815 10 1 0 3.739468 1.229787 0.928209 11 1 0 3.739641 -1.228935 0.929061 12 1 0 1.847685 -2.506318 -0.071983 13 1 0 -1.077847 -1.069301 -1.852456 14 1 0 -1.077781 1.067513 -1.853557 15 16 0 -1.922249 0.000292 0.542292 16 8 0 -1.440107 0.001402 1.860633 17 8 0 -3.126719 -0.000576 -0.183898 18 1 0 -0.262040 -2.558441 -1.266084 19 1 0 -0.262158 2.557204 -1.268313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526837 1.472894 0.000000 4 C 2.874755 2.468672 1.346808 0.000000 5 C 2.468673 2.874754 2.437863 1.457908 0.000000 6 C 1.472894 2.526837 2.832333 2.437862 1.346808 7 C 1.345086 2.491084 3.783750 4.219158 3.673547 8 C 2.491082 1.345087 2.439406 3.673549 4.219158 9 H 3.499467 2.187671 1.090366 2.129703 3.441430 10 H 3.962625 3.470298 2.134036 1.089335 2.184317 11 H 3.470299 3.962625 3.393822 2.184317 1.089334 12 H 2.187670 3.499468 3.922505 3.441429 2.129702 13 H 2.152526 2.795301 4.242044 4.934445 4.607975 14 H 2.795288 2.152520 3.455820 4.607966 4.934429 15 S 3.040787 3.040682 4.095554 4.869296 4.869406 16 O 3.468334 3.468006 4.090674 4.609535 4.609843 17 O 3.970452 3.970569 5.194227 6.096673 6.096634 18 H 2.136047 3.489491 4.662630 4.872454 4.035178 19 H 3.489489 2.136046 2.692757 4.035182 4.872457 6 7 8 9 10 6 C 0.000000 7 C 2.439401 0.000000 8 C 3.783750 2.953777 0.000000 9 H 3.922505 4.662939 2.633844 0.000000 10 H 3.393821 5.306177 4.570887 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305545 2.458722 12 H 1.090366 2.633836 4.662939 5.012529 4.305544 13 H 3.455821 1.081690 2.735276 4.950233 6.018673 14 H 4.242027 2.735272 1.081689 3.714015 5.565109 15 S 4.095785 2.890215 2.890096 4.568296 5.806516 16 O 4.091315 3.680875 3.680373 4.563303 5.404289 17 O 5.194120 3.420368 3.420720 5.571156 7.063647 18 H 2.692751 1.081333 4.034819 5.614433 5.931076 19 H 4.662633 4.034817 1.081333 2.424785 4.753920 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565116 3.714006 0.000000 14 H 6.018654 4.950214 2.136814 0.000000 15 S 5.806685 4.568680 2.755334 2.755391 0.000000 16 O 5.404752 4.564344 3.881323 3.881118 1.403740 17 O 7.063601 5.570993 2.850287 2.850741 1.406450 18 H 4.753915 2.424775 1.796361 3.762725 3.545932 19 H 5.931079 5.614436 3.762726 1.796366 3.545700 16 17 18 19 16 O 0.000000 17 O 2.650429 0.000000 18 H 4.209156 3.990010 0.000000 19 H 4.208324 3.990477 5.115645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347725 0.6480376 0.6285968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5128897445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.885932667757E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 0.000581467 -0.000010776 -0.000846392 2 6 0.000581329 0.000009784 -0.000846417 3 6 0.000256866 -0.000002690 -0.000271543 4 6 -0.000147493 0.000010603 0.000435771 5 6 -0.000147373 -0.000010141 0.000435934 6 6 0.000257119 0.000002403 -0.000271339 7 6 0.000912377 0.000093279 -0.001499549 8 6 0.000912203 -0.000094934 -0.001499438 9 1 0.000024498 -0.000000534 -0.000031696 10 1 -0.000043552 -0.000002257 0.000079717 11 1 -0.000043539 0.000002344 0.000079742 12 1 0.000024534 0.000000504 -0.000031661 13 1 0.000078775 0.000025807 -0.000116973 14 1 0.000078763 -0.000025945 -0.000116948 15 16 -0.001593450 0.000001001 0.002599553 16 8 -0.001500336 0.000000651 0.001538416 17 8 -0.000399819 0.000001072 0.000696374 18 1 0.000083826 0.000013135 -0.000166784 19 1 0.000083803 -0.000013306 -0.000166767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599553 RMS 0.000644566 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 = 0.002802787 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.88483 # 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 0.739199 -0.744559 -0.744232 2 6 0 0.739148 0.743822 -0.744847 3 6 0 1.871798 1.416182 -0.085671 4 6 0 2.890255 0.729187 0.466282 5 6 0 2.890350 -0.728773 0.466806 6 6 0 1.871962 -1.416296 -0.084618 7 6 0 -0.239610 -1.476757 -1.305208 8 6 0 -0.239652 1.475485 -1.306538 9 1 0 1.850017 2.506287 -0.077341 10 1 0 3.735504 1.229759 0.937051 11 1 0 3.735679 -1.228897 0.937906 12 1 0 1.850324 -2.506398 -0.075506 13 1 0 -1.069743 -1.066428 -1.864206 14 1 0 -1.069678 1.064627 -1.865304 15 16 0 -1.927381 0.000296 0.550795 16 8 0 -1.450268 0.001406 1.870897 17 8 0 -3.129364 -0.000569 -0.179239 18 1 0 -0.253460 -2.557675 -1.283130 19 1 0 -0.253580 2.556420 -1.285358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472914 0.000000 4 C 2.874772 2.468666 1.346800 0.000000 5 C 2.468666 2.874772 2.437932 1.457960 0.000000 6 C 1.472914 2.526912 2.832478 2.437931 1.346800 7 C 1.344944 2.490570 3.783438 4.219054 3.673712 8 C 2.490569 1.344944 2.439724 3.673713 4.219054 9 H 3.499522 2.187664 1.090355 2.129720 3.441512 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470312 3.962635 3.393848 2.184322 1.089330 12 H 2.187663 3.499523 3.922652 3.441511 2.129720 13 H 2.151793 2.793217 4.240189 4.933254 4.607599 14 H 2.793204 2.151788 3.455860 4.607590 4.933239 15 S 3.056558 3.056451 4.104093 4.873196 4.873307 16 O 3.491293 3.490966 4.106808 4.619822 4.620130 17 O 3.979763 3.979876 5.198804 6.097955 6.097919 18 H 2.136158 3.489255 4.662849 4.873074 4.036174 19 H 3.489253 2.136158 2.693812 4.036177 4.873076 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783438 2.952242 0.000000 9 H 3.922651 4.662492 2.634424 0.000000 10 H 3.393847 5.306079 4.571207 2.492705 0.000000 11 H 2.134037 4.571205 5.306078 4.305584 2.458656 12 H 1.090354 2.634416 4.662492 5.012685 4.305582 13 H 3.455861 1.081652 2.731551 4.947947 6.017468 14 H 4.240174 2.731547 1.081651 3.714810 5.565091 15 S 4.104326 2.911186 2.911065 4.576382 5.807670 16 O 4.107449 3.706521 3.706022 4.578421 5.410467 17 O 5.198702 3.434766 3.435110 5.575746 7.063018 18 H 2.693807 1.081232 4.033252 5.614468 5.931752 19 H 4.662851 4.033250 1.081232 2.426301 4.755199 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565098 3.714802 0.000000 14 H 6.017449 4.947929 2.131055 0.000000 15 S 5.807841 4.576769 2.775910 2.775966 0.000000 16 O 5.410930 4.579462 3.903340 3.903138 1.403676 17 O 7.062975 5.575592 2.866567 2.867013 1.406313 18 H 4.755195 2.426292 1.796604 3.758485 3.564899 19 H 5.931755 5.614470 3.758486 1.796608 3.564666 16 17 18 19 16 O 0.000000 17 O 2.649986 0.000000 18 H 4.234281 4.003522 0.000000 19 H 4.233451 4.003977 5.114095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229517 0.6449981 0.6273941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2040892585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.914625683293E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 0.000548858 -0.000009010 -0.000799049 2 6 0.000548723 0.000008075 -0.000799063 3 6 0.000247893 -0.000005313 -0.000269282 4 6 -0.000149134 0.000011301 0.000406126 5 6 -0.000149017 -0.000010881 0.000406269 6 6 0.000248137 0.000005028 -0.000269110 7 6 0.000831764 0.000078400 -0.001352634 8 6 0.000831579 -0.000079912 -0.001352528 9 1 0.000024444 -0.000000824 -0.000032370 10 1 -0.000043016 -0.000002315 0.000074289 11 1 -0.000043003 0.000002396 0.000074311 12 1 0.000024479 0.000000792 -0.000032339 13 1 0.000072862 0.000021232 -0.000108767 14 1 0.000072849 -0.000021362 -0.000108744 15 16 -0.001400355 0.000000898 0.002359440 16 8 -0.001452893 0.000000634 0.001437094 17 8 -0.000364439 0.000001014 0.000658805 18 1 0.000075147 0.000010691 -0.000146231 19 1 0.000075122 -0.000010843 -0.000146217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359440 RMS 0.000591689 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 = 0.002994193 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12911 # 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 0.744461 -0.744577 -0.751956 2 6 0 0.744409 0.743832 -0.752572 3 6 0 1.874106 1.416244 -0.088365 4 6 0 2.888898 0.729211 0.470234 5 6 0 2.888993 -0.728794 0.470759 6 6 0 1.874273 -1.416362 -0.087310 7 6 0 -0.231717 -1.476074 -1.318105 8 6 0 -0.231760 1.474788 -1.319434 9 1 0 1.852824 2.506358 -0.081189 10 1 0 3.731359 1.229735 0.946014 11 1 0 3.731536 -1.228864 0.946872 12 1 0 1.853135 -2.506473 -0.079350 13 1 0 -1.061577 -1.063855 -1.876051 14 1 0 -1.061513 1.062039 -1.877146 15 16 0 -1.932309 0.000299 0.559190 16 8 0 -1.460900 0.001411 1.881319 17 8 0 -3.131965 -0.000562 -0.174490 18 1 0 -0.245062 -2.556970 -1.299410 19 1 0 -0.245185 2.555698 -1.301637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468663 1.346792 0.000000 5 C 2.468664 2.874788 2.437992 1.458006 0.000000 6 C 1.472930 2.526975 2.832607 2.437992 1.346792 7 C 1.344818 2.490107 3.783154 4.218966 3.673866 8 C 2.490105 1.344819 2.440007 3.673868 4.218966 9 H 3.499568 2.187656 1.090345 2.129734 3.441584 10 H 3.962647 3.470327 2.134038 1.089327 2.184327 11 H 3.470327 3.962646 3.393871 2.184327 1.089327 12 H 2.187655 3.499569 3.922784 3.441584 2.129733 13 H 2.151116 2.791330 4.238508 4.932179 4.607254 14 H 2.791318 2.151111 3.455873 4.607245 4.932164 15 S 3.072303 3.072194 4.112544 4.876808 4.876920 16 O 3.514862 3.514535 4.123551 4.630507 4.630815 17 O 3.989199 3.989308 5.203413 6.099101 6.099066 18 H 2.136265 3.489036 4.663039 4.873636 4.037081 19 H 3.489034 2.136265 2.694768 4.037084 4.873638 6 7 8 9 10 6 C 0.000000 7 C 2.440003 0.000000 8 C 3.783154 2.950863 0.000000 9 H 3.922784 4.662085 2.634935 0.000000 10 H 3.393870 5.305997 4.571502 2.492751 0.000000 11 H 2.134038 4.571500 5.305997 4.305619 2.458598 12 H 1.090345 2.634928 4.662085 5.012831 4.305618 13 H 3.455874 1.081617 2.728210 4.945876 6.016381 14 H 4.238493 2.728206 1.081616 3.715492 5.565068 15 S 4.112779 2.931882 2.931760 4.584501 5.808467 16 O 4.124192 3.732314 3.731816 4.594232 5.416930 17 O 5.203317 3.449121 3.449456 5.580455 7.062180 18 H 2.694764 1.081140 4.031830 5.614488 5.932368 19 H 4.663040 4.031828 1.081139 2.427667 4.756366 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565075 3.715485 0.000000 14 H 6.016364 4.945860 2.125895 0.000000 15 S 5.808638 4.584891 2.796605 2.796661 0.000000 16 O 5.417395 4.595273 3.925822 3.925621 1.403656 17 O 7.062141 5.580311 2.883126 2.883562 1.406223 18 H 4.756362 2.427659 1.796831 3.754677 3.583409 19 H 5.932370 5.614490 3.754678 1.796835 3.583173 16 17 18 19 16 O 0.000000 17 O 2.649304 0.000000 18 H 4.259180 4.016824 0.000000 19 H 4.258351 4.017266 5.112668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112477 0.6419730 0.6261785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8958041558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000314 0.000000 -0.000503 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) = -0.941066997200E-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=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 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 0.000515776 -0.000007719 -0.000749787 2 6 0.000515645 0.000006841 -0.000749797 3 6 0.000237075 -0.000007497 -0.000261529 4 6 -0.000146892 0.000011774 0.000374002 5 6 -0.000146778 -0.000011394 0.000374127 6 6 0.000237312 0.000007218 -0.000261388 7 6 0.000762290 0.000064797 -0.001225429 8 6 0.000762100 -0.000066185 -0.001225326 9 1 0.000023909 -0.000001088 -0.000031956 10 1 -0.000041841 -0.000002342 0.000068485 11 1 -0.000041828 0.000002416 0.000068504 12 1 0.000023942 0.000001057 -0.000031930 13 1 0.000067669 0.000017322 -0.000101349 14 1 0.000067657 -0.000017444 -0.000101330 15 16 -0.001245729 0.000000805 0.002157412 16 8 -0.001397289 0.000000620 0.001341457 17 8 -0.000329039 0.000000957 0.000614140 18 1 0.000068025 0.000008629 -0.000129160 19 1 0.000067999 -0.000008766 -0.000129145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157412 RMS 0.000545079 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 = 0.003245007 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.37339 # 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 0.749797 -0.744592 -0.759791 2 6 0 0.749744 0.743838 -0.760406 3 6 0 1.876467 1.416298 -0.091184 4 6 0 2.887481 0.729233 0.474166 5 6 0 2.887578 -0.728812 0.474693 6 6 0 1.876636 -1.416419 -0.090128 7 6 0 -0.223862 -1.475471 -1.330789 8 6 0 -0.223908 1.474171 -1.332117 9 1 0 1.855756 2.506422 -0.085253 10 1 0 3.727095 1.229714 0.954991 11 1 0 3.727274 -1.228834 0.955851 12 1 0 1.856072 -2.506541 -0.083411 13 1 0 -1.053333 -1.061563 -1.887999 14 1 0 -1.053271 1.059733 -1.889091 15 16 0 -1.937092 0.000302 0.567521 16 8 0 -1.471933 0.001416 1.891875 17 8 0 -3.134496 -0.000554 -0.169728 18 1 0 -0.236788 -2.556334 -1.315042 19 1 0 -0.236914 2.555044 -1.317267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527028 1.472945 0.000000 4 C 2.874805 2.468664 1.346785 0.000000 5 C 2.468665 2.874804 2.438044 1.458045 0.000000 6 C 1.472945 2.527028 2.832718 2.438044 1.346784 7 C 1.344706 2.489694 3.782900 4.218891 3.674006 8 C 2.489692 1.344707 2.440253 3.674007 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470343 2.134038 1.089323 2.184330 11 H 3.470343 3.962658 3.393890 2.184330 1.089323 12 H 2.187646 3.499607 3.922900 3.441647 2.129743 13 H 2.150489 2.789628 4.236988 4.931206 4.606931 14 H 2.789617 2.150484 3.455861 4.606923 4.931192 15 S 3.088041 3.087932 4.120943 4.880221 4.880334 16 O 3.538919 3.538592 4.140797 4.641563 4.641872 17 O 3.998687 3.998792 5.208012 6.100114 6.100082 18 H 2.136366 3.488839 4.663205 4.874143 4.037901 19 H 3.488837 2.136366 2.695626 4.037903 4.874144 6 7 8 9 10 6 C 0.000000 7 C 2.440250 0.000000 8 C 3.782900 2.949642 0.000000 9 H 3.922900 4.661722 2.635378 0.000000 10 H 3.393890 5.305928 4.571766 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305649 2.458548 12 H 1.090337 2.635371 4.661722 5.012964 4.305648 13 H 3.455862 1.081585 2.725234 4.944008 6.015400 14 H 4.236975 2.725230 1.081584 3.716071 5.565033 15 S 4.121180 2.952396 2.952272 4.592652 5.809010 16 O 4.141438 3.758249 3.757752 4.610597 5.423685 17 O 5.207922 3.463413 3.463738 5.585220 7.061159 18 H 2.695622 1.081054 4.030561 5.614501 5.932922 19 H 4.663206 4.030559 1.081054 2.428887 4.757418 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565040 3.716065 0.000000 14 H 6.015384 4.943993 2.121296 0.000000 15 S 5.809184 4.593045 2.817474 2.817530 0.000000 16 O 5.424150 4.611639 3.948746 3.948547 1.403670 17 O 7.061124 5.585086 2.899902 2.900330 1.406169 18 H 4.757415 2.428880 1.797043 3.751282 3.601591 19 H 5.932924 5.614503 3.751283 1.797047 3.601352 16 17 18 19 16 O 0.000000 17 O 2.648458 0.000000 18 H 4.283921 4.029946 0.000000 19 H 4.283093 4.030373 5.111378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996652 0.6389605 0.6249470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5881680525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.965487351198E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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= 37 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 0.000483139 -0.000006810 -0.000700227 2 6 0.000483014 0.000005985 -0.000700228 3 6 0.000224918 -0.000009169 -0.000249868 4 6 -0.000141469 0.000011988 0.000340757 5 6 -0.000141353 -0.000011649 0.000340858 6 6 0.000225148 0.000008901 -0.000249752 7 6 0.000702253 0.000053154 -0.001115309 8 6 0.000702067 -0.000054430 -0.001115220 9 1 0.000022987 -0.000001298 -0.000030724 10 1 -0.000040142 -0.000002338 0.000062546 11 1 -0.000040125 0.000002404 0.000062554 12 1 0.000023019 0.000001268 -0.000030708 13 1 0.000063155 0.000014077 -0.000094713 14 1 0.000063141 -0.000014192 -0.000094694 15 16 -0.001122906 0.000000723 0.001987275 16 8 -0.001336816 0.000000613 0.001252118 17 8 -0.000294213 0.000000896 0.000565239 18 1 0.000062104 0.000006953 -0.000114958 19 1 0.000062079 -0.000007076 -0.000114948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987275 RMS 0.000503870 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 = 0.003513419 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61768 # 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 0.755184 -0.744605 -0.767686 2 6 0 0.755129 0.743841 -0.768301 3 6 0 1.878863 1.416344 -0.094084 4 6 0 2.886036 0.729253 0.478032 5 6 0 2.886134 -0.728828 0.478559 6 6 0 1.879035 -1.416468 -0.093027 7 6 0 -0.216025 -1.474944 -1.343292 8 6 0 -0.216073 1.473629 -1.344619 9 1 0 1.858768 2.506479 -0.089438 10 1 0 3.722767 1.229696 0.963885 11 1 0 3.722949 -1.228807 0.964747 12 1 0 1.859088 -2.506601 -0.087593 13 1 0 -1.044996 -1.059526 -1.900064 14 1 0 -1.044936 1.057681 -1.901154 15 16 0 -1.941785 0.000305 0.575828 16 8 0 -1.483305 0.001421 1.902548 17 8 0 -3.136930 -0.000547 -0.165021 18 1 0 -0.228591 -2.555766 -1.330132 19 1 0 -0.228721 2.554461 -1.332356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438089 1.458080 0.000000 6 C 1.472958 2.527072 2.832812 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218825 3.674129 8 C 2.489328 1.344606 2.440466 3.674130 4.218825 9 H 3.499638 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962669 3.393906 2.184333 1.089319 12 H 2.187638 3.499638 3.923000 3.441701 2.129749 13 H 2.149908 2.788095 4.235616 4.930322 4.606625 14 H 2.788085 2.149904 3.455827 4.606618 4.930310 15 S 3.103798 3.103688 4.129322 4.883522 4.883636 16 O 3.563360 3.563034 4.158452 4.652970 4.653279 17 O 4.008164 4.008265 5.212561 6.101003 6.100975 18 H 2.136461 3.488663 4.663350 4.874598 4.038636 19 H 3.488661 2.136460 2.696393 4.038638 4.874599 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782673 2.948573 0.000000 9 H 3.923000 4.661399 2.635759 0.000000 10 H 3.393906 5.305867 4.571997 2.492821 0.000000 11 H 2.134038 4.571995 5.305867 4.305674 2.458503 12 H 1.090330 2.635753 4.661399 5.013080 4.305673 13 H 3.455828 1.081554 2.722592 4.942327 6.014508 14 H 4.235604 2.722589 1.081553 3.716561 5.564982 15 S 4.129562 2.972815 2.972690 4.600836 5.809401 16 O 4.159094 3.784327 3.783830 4.627394 5.430740 17 O 5.212477 3.477622 3.477938 5.589981 7.059984 18 H 2.696390 1.080976 4.029441 5.614509 5.933420 19 H 4.663351 4.029439 1.080976 2.429971 4.758359 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564988 3.716555 0.000000 14 H 6.014494 4.942314 2.117207 0.000000 15 S 5.809577 4.601233 2.838576 2.838631 0.000000 16 O 5.431207 4.628437 3.972100 3.971901 1.403706 17 O 7.059953 5.589857 2.916847 2.917266 1.406140 18 H 4.758357 2.429964 1.797241 3.748264 3.619560 19 H 5.933421 5.614511 3.748266 1.797245 3.619319 16 17 18 19 16 O 0.000000 17 O 2.647512 0.000000 18 H 4.308565 4.042903 0.000000 19 H 4.307736 4.043317 5.110228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882080 0.6359578 0.6236970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2812605068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.988091921369E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000451661 -0.000006171 -0.000651734 2 6 0.000451544 0.000005407 -0.000651733 3 6 0.000211928 -0.000010345 -0.000235748 4 6 -0.000133600 0.000011926 0.000307570 5 6 -0.000133487 -0.000011625 0.000307652 6 6 0.000212148 0.000010084 -0.000235657 7 6 0.000650192 0.000043553 -0.001019801 8 6 0.000650006 -0.000044732 -0.001019713 9 1 0.000021790 -0.000001439 -0.000028955 10 1 -0.000038052 -0.000002304 0.000056678 11 1 -0.000038039 0.000002363 0.000056690 12 1 0.000021826 0.000001411 -0.000028938 13 1 0.000059251 0.000011425 -0.000088805 14 1 0.000059241 -0.000011533 -0.000088789 15 16 -0.001025601 0.000000642 0.001843274 16 8 -0.001274414 0.000000606 0.001169513 17 8 -0.000260629 0.000000846 0.000514688 18 1 0.000057130 0.000005614 -0.000103102 19 1 0.000057104 -0.000005728 -0.000103091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843274 RMS 0.000467355 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 = 0.003767483 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.86197 # 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 0.760604 -0.744616 -0.775599 2 6 0 0.760547 0.743843 -0.776214 3 6 0 1.881278 1.416382 -0.097027 4 6 0 2.884591 0.729270 0.481790 5 6 0 2.884691 -0.728841 0.482318 6 6 0 1.881453 -1.416509 -0.095969 7 6 0 -0.208187 -1.474485 -1.355647 8 6 0 -0.208237 1.473156 -1.356973 9 1 0 1.861818 2.506526 -0.093660 10 1 0 3.718430 1.229681 0.972615 11 1 0 3.718614 -1.228782 0.973479 12 1 0 1.862143 -2.506653 -0.091813 13 1 0 -1.036546 -1.057715 -1.912263 14 1 0 -1.036488 1.055855 -1.913351 15 16 0 -1.946437 0.000308 0.584149 16 8 0 -1.494968 0.001427 1.913322 17 8 0 -3.139248 -0.000539 -0.160426 18 1 0 -0.220436 -2.555264 -1.344774 19 1 0 -0.220569 2.553942 -1.346996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488459 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468673 1.346770 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832891 2.438126 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674234 8 C 2.489008 1.344516 2.440648 3.674235 4.218766 9 H 3.499663 2.187631 1.090323 2.129753 3.441747 10 H 3.962680 3.470376 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393918 2.184335 1.089315 12 H 2.187630 3.499663 3.923085 3.441746 2.129752 13 H 2.149369 2.786712 4.234376 4.929516 4.606330 14 H 2.786703 2.149364 3.455774 4.606324 4.929504 15 S 3.119598 3.119486 4.137713 4.886787 4.886903 16 O 3.588103 3.587776 4.176439 4.664717 4.665027 17 O 4.017578 4.017674 5.217027 6.101779 6.101753 18 H 2.136550 3.488509 4.663480 4.875007 4.039294 19 H 3.488507 2.136549 2.697078 4.039296 4.875007 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947641 0.000000 9 H 3.923085 4.661114 2.636085 0.000000 10 H 3.393917 5.305812 4.572196 2.492847 0.000000 11 H 2.134038 4.572195 5.305812 4.305694 2.458463 12 H 1.090323 2.636079 4.661114 5.013179 4.305694 13 H 3.455775 1.081526 2.720248 4.940815 6.013693 14 H 4.234364 2.720245 1.081525 3.716975 5.564913 15 S 4.137955 2.993214 2.993087 4.609052 5.809731 16 O 4.177082 3.810548 3.810051 4.644514 5.438112 17 O 5.216950 3.491732 3.492038 5.594685 7.058681 18 H 2.697075 1.080903 4.028457 5.614516 5.933866 19 H 4.663480 4.028456 1.080903 2.430933 4.759200 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564919 3.716969 0.000000 14 H 6.013680 4.940802 2.113570 0.000000 15 S 5.809908 4.609453 2.859962 2.860016 0.000000 16 O 5.438580 4.645560 3.995877 3.995679 1.403754 17 O 7.058654 5.594571 2.933924 2.934334 1.406127 18 H 4.759198 2.430927 1.797424 3.745584 3.637412 19 H 5.933867 5.614517 3.745586 1.797428 3.637168 16 17 18 19 16 O 0.000000 17 O 2.646524 0.000000 18 H 4.333161 4.055708 0.000000 19 H 4.332332 4.056108 5.109207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768803 0.6329617 0.6224256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9751254202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.100906629613E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000421824 -0.000005763 -0.000605387 2 6 0.000421714 0.000005047 -0.000605384 3 6 0.000198681 -0.000011072 -0.000220465 4 6 -0.000124075 0.000011642 0.000275454 5 6 -0.000123969 -0.000011373 0.000275529 6 6 0.000198897 0.000010826 -0.000220401 7 6 0.000604889 0.000035804 -0.000936705 8 6 0.000604698 -0.000036901 -0.000936612 9 1 0.000020429 -0.000001514 -0.000026880 10 1 -0.000035708 -0.000002242 0.000051051 11 1 -0.000035698 0.000002297 0.000051068 12 1 0.000020463 0.000001487 -0.000026864 13 1 0.000055882 0.000009276 -0.000083533 14 1 0.000055871 -0.000009378 -0.000083518 15 16 -0.000948294 0.000000569 0.001720410 16 8 -0.001212599 0.000000599 0.001093746 17 8 -0.000228790 0.000000800 0.000464757 18 1 0.000052907 0.000004557 -0.000093140 19 1 0.000052879 -0.000004661 -0.000093126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720410 RMS 0.000434972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003988716 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.10626 # 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 0.766042 -0.744625 -0.783498 2 6 0 0.765984 0.743842 -0.784113 3 6 0 1.883701 1.416412 -0.099982 4 6 0 2.883172 0.729285 0.485408 5 6 0 2.883273 -0.728853 0.485937 6 6 0 1.883878 -1.416543 -0.098923 7 6 0 -0.200335 -1.474088 -1.367877 8 6 0 -0.200388 1.472745 -1.369202 9 1 0 1.864872 2.506565 -0.097853 10 1 0 3.714129 1.229667 0.981116 11 1 0 3.714315 -1.228760 0.981982 12 1 0 1.865202 -2.506696 -0.096004 13 1 0 -1.027969 -1.056104 -1.924610 14 1 0 -1.027913 1.054229 -1.925695 15 16 0 -1.951086 0.000310 0.592510 16 8 0 -1.506884 0.001433 1.924186 17 8 0 -3.141435 -0.000531 -0.155987 18 1 0 -0.212294 -2.554821 -1.359041 19 1 0 -0.212432 2.553483 -1.361261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468680 2.874852 2.438157 1.458139 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488728 3.782295 4.218713 3.674322 8 C 2.488727 1.344433 2.440802 3.674323 4.218713 9 H 3.499682 2.187625 1.090317 2.129754 3.441785 10 H 3.962690 3.470392 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393926 2.184336 1.089311 12 H 2.187624 3.499682 3.923154 3.441784 2.129753 13 H 2.148867 2.785463 4.233252 4.928775 4.606044 14 H 2.785455 2.148863 3.455705 4.606038 4.928765 15 S 3.135460 3.135346 4.146140 4.890084 4.890201 16 O 3.613080 3.612753 4.194698 4.676798 4.677110 17 O 4.026887 4.026978 5.221384 6.102451 6.102428 18 H 2.136633 3.488373 4.663595 4.875372 4.039881 19 H 3.488372 2.136632 2.697689 4.039882 4.875373 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946833 0.000000 9 H 3.923154 4.660863 2.636363 0.000000 10 H 3.393925 5.305761 4.572365 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636358 4.660863 5.013262 4.305709 13 H 3.455706 1.081499 2.718170 4.939452 6.012944 14 H 4.233242 2.718167 1.081498 3.717323 5.564826 15 S 4.146384 3.013652 3.013523 4.617299 5.810077 16 O 4.195342 3.836915 3.836417 4.661874 5.445817 17 O 5.221314 3.505726 3.506022 5.599288 7.057277 18 H 2.697687 1.080835 4.027596 5.614521 5.934264 19 H 4.663595 4.027595 1.080835 2.431788 4.759948 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564831 3.717319 0.000000 14 H 6.012932 4.939440 2.110334 0.000000 15 S 5.810255 4.617704 2.881674 2.881727 0.000000 16 O 5.446287 4.662923 4.020071 4.019873 1.403808 17 O 7.057254 5.599185 2.951101 2.951502 1.406122 18 H 4.759946 2.431783 1.797595 3.743204 3.655222 19 H 5.934264 5.614522 3.743205 1.797598 3.654974 16 17 18 19 16 O 0.000000 17 O 2.645540 0.000000 18 H 4.357749 4.068366 0.000000 19 H 4.356917 4.068751 5.108305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656868 0.6299694 0.6211302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6697965871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.102858045306E-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= 36 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 0.000393990 -0.000005524 -0.000561928 2 6 0.000393882 0.000004851 -0.000561919 3 6 0.000185687 -0.000011434 -0.000205121 4 6 -0.000113628 0.000011174 0.000245220 5 6 -0.000113526 -0.000010937 0.000245282 6 6 0.000185898 0.000011203 -0.000205067 7 6 0.000565308 0.000029633 -0.000864150 8 6 0.000565120 -0.000030652 -0.000864058 9 1 0.000018998 -0.000001528 -0.000024693 10 1 -0.000033236 -0.000002162 0.000045791 11 1 -0.000033224 0.000002211 0.000045800 12 1 0.000019028 0.000001503 -0.000024682 13 1 0.000052963 0.000007535 -0.000078802 14 1 0.000052951 -0.000007633 -0.000078787 15 16 -0.000886201 0.000000500 0.001614446 16 8 -0.001153320 0.000000598 0.001024831 17 8 -0.000199224 0.000000756 0.000417213 18 1 0.000049280 0.000003724 -0.000084693 19 1 0.000049254 -0.000003819 -0.000084682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614446 RMS 0.000406256 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 = 0.004162770 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.35054 # 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 0.771486 -0.744632 -0.791357 2 6 0 0.771427 0.743840 -0.791972 3 6 0 1.886121 1.416437 -0.102928 4 6 0 2.881799 0.729299 0.488862 5 6 0 2.881902 -0.728863 0.489392 6 6 0 1.886302 -1.416571 -0.101867 7 6 0 -0.192459 -1.473746 -1.380000 8 6 0 -0.192514 1.472388 -1.381323 9 1 0 1.867906 2.506596 -0.101970 10 1 0 3.709902 1.229655 0.989341 11 1 0 3.710090 -1.228739 0.990209 12 1 0 1.868241 -2.506731 -0.100119 13 1 0 -1.019255 -1.054671 -1.937109 14 1 0 -1.019200 1.052780 -1.938192 15 16 0 -1.955763 0.000313 0.600931 16 8 0 -1.519025 0.001440 1.935130 17 8 0 -3.143480 -0.000523 -0.151734 18 1 0 -0.204147 -2.554432 -1.372990 19 1 0 -0.204290 2.553078 -1.375208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527166 1.472994 0.000000 4 C 2.874866 2.468688 1.346755 0.000000 5 C 2.468688 2.874866 2.438183 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488482 3.782138 4.218663 3.674394 8 C 2.488481 1.344358 2.440933 3.674395 4.218663 9 H 3.499697 2.187619 1.090312 2.129753 3.441816 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393931 2.184337 1.089307 12 H 2.187618 3.499697 3.923210 3.441815 2.129752 13 H 2.148401 2.784335 4.232234 4.928094 4.605766 14 H 2.784327 2.148397 3.455624 4.605760 4.928084 15 S 3.151396 3.151281 4.154623 4.893463 4.893581 16 O 3.638242 3.637914 4.213184 4.689214 4.689527 17 O 4.036059 4.036146 5.225614 6.103031 6.103011 18 H 2.136710 3.488255 4.663698 4.875700 4.040404 19 H 3.488254 2.136710 2.698235 4.040405 4.875700 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946134 0.000000 9 H 3.923210 4.660642 2.636601 0.000000 10 H 3.393930 5.305712 4.572507 2.492887 0.000000 11 H 2.134037 4.572506 5.305712 4.305720 2.458394 12 H 1.090312 2.636596 4.660642 5.013328 4.305720 13 H 3.455625 1.081474 2.716326 4.938224 6.012253 14 H 4.232224 2.716323 1.081473 3.717617 5.564723 15 S 4.154870 3.034168 3.034037 4.625577 5.810499 16 O 4.213830 3.863423 3.862924 4.679411 5.453872 17 O 5.225551 3.519594 3.519880 5.603758 7.055794 18 H 2.698232 1.080772 4.026845 5.614526 5.934619 19 H 4.663698 4.026844 1.080772 2.432548 4.760613 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564728 3.717612 0.000000 14 H 6.012242 4.938213 2.107452 0.000000 15 S 5.810680 4.625985 2.903736 2.903787 0.000000 16 O 5.454344 4.680463 4.044673 4.044474 1.403862 17 O 7.055776 5.603667 2.968354 2.968744 1.406121 18 H 4.760612 2.432543 1.797752 3.741088 3.673042 19 H 5.934620 5.614526 3.741090 1.797755 3.672791 16 17 18 19 16 O 0.000000 17 O 2.644590 0.000000 18 H 4.382356 4.080881 0.000000 19 H 4.381521 4.081251 5.107510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546337 0.6269787 0.6198085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3653144504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.104679088658E-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= 34 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 0.000368402 -0.000005396 -0.000521907 2 6 0.000368299 0.000004766 -0.000521894 3 6 0.000173316 -0.000011515 -0.000190385 4 6 -0.000102852 0.000010581 0.000217347 5 6 -0.000102751 -0.000010371 0.000217395 6 6 0.000173519 0.000011296 -0.000190346 7 6 0.000530578 0.000024744 -0.000800546 8 6 0.000530394 -0.000025695 -0.000800454 9 1 0.000017579 -0.000001499 -0.000022544 10 1 -0.000030750 -0.000002067 0.000040978 11 1 -0.000030737 0.000002111 0.000040985 12 1 0.000017608 0.000001476 -0.000022536 13 1 0.000050426 0.000006125 -0.000074530 14 1 0.000050414 -0.000006218 -0.000074516 15 16 -0.000835530 0.000000434 0.001522070 16 8 -0.001097954 0.000000599 0.000962508 17 8 -0.000172220 0.000000717 0.000373332 18 1 0.000046142 0.000003063 -0.000077484 19 1 0.000046116 -0.000003151 -0.000077472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522070 RMS 0.000380808 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 = 0.004291401 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.59483 # 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 0.776931 -0.744638 -0.799158 2 6 0 0.776869 0.743837 -0.799773 3 6 0 1.888535 1.416456 -0.105848 4 6 0 2.880489 0.729311 0.492138 5 6 0 2.880593 -0.728872 0.492669 6 6 0 1.888719 -1.416593 -0.104787 7 6 0 -0.184554 -1.473451 -1.392026 8 6 0 -0.184612 1.472079 -1.393347 9 1 0 1.870901 2.506620 -0.105979 10 1 0 3.705778 1.229644 0.997257 11 1 0 3.705969 -1.228720 0.998127 12 1 0 1.871241 -2.506759 -0.104126 13 1 0 -1.010398 -1.053395 -1.949760 14 1 0 -1.010346 1.051488 -1.950841 15 16 0 -1.960487 0.000315 0.609421 16 8 0 -1.531374 0.001447 1.946146 17 8 0 -3.145378 -0.000515 -0.147683 18 1 0 -0.195985 -2.554090 -1.386661 19 1 0 -0.196132 2.552721 -1.388877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468696 1.346747 0.000000 5 C 2.468696 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527186 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344290 2.441042 3.674453 4.218617 9 H 3.499706 2.187615 1.090307 2.129750 3.441841 10 H 3.962707 3.470422 2.134037 1.089302 2.184337 11 H 3.470422 3.962706 3.393933 2.184337 1.089302 12 H 2.187614 3.499706 3.923253 3.441840 2.129750 13 H 2.147967 2.783315 4.231311 4.927466 4.605496 14 H 2.783308 2.147963 3.455533 4.605491 4.927457 15 S 3.167413 3.167297 4.163176 4.896963 4.897081 16 O 3.663551 3.663222 4.231868 4.701963 4.702278 17 O 4.045076 4.045158 5.229707 6.103531 6.103514 18 H 2.136783 3.488152 4.663790 4.875992 4.040870 19 H 3.488151 2.136782 2.698721 4.040871 4.875993 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923253 4.660448 2.636802 0.000000 10 H 3.393932 5.305665 4.572625 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305727 2.458364 12 H 1.090307 2.636798 4.660448 5.013379 4.305726 13 H 3.455534 1.081450 2.714690 4.937117 6.011614 14 H 4.231302 2.714688 1.081449 3.717863 5.564607 15 S 4.163425 3.054785 3.054653 4.633885 5.811043 16 O 4.232516 3.890069 3.889568 4.697082 5.462290 17 O 5.229650 3.533328 3.533603 5.608076 7.054255 18 H 2.698719 1.080713 4.026191 5.614530 5.934936 19 H 4.663790 4.026190 1.080712 2.433224 4.761205 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564611 3.717859 0.000000 14 H 6.011604 4.937107 2.104884 0.000000 15 S 5.811225 4.634297 2.926155 2.926205 0.000000 16 O 5.462765 4.698138 4.069667 4.069467 1.403914 17 O 7.054241 5.607996 2.985662 2.986043 1.406120 18 H 4.761203 2.433219 1.797898 3.739209 3.690907 19 H 5.934936 5.614530 3.739210 1.797900 3.690653 16 17 18 19 16 O 0.000000 17 O 2.643697 0.000000 18 H 4.406998 4.093254 0.000000 19 H 4.406160 4.093608 5.106811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437282 0.6239880 0.6184583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0617359050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.106384140276E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-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= 34 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 0.000345170 -0.000005343 -0.000485569 2 6 0.000345070 0.000004752 -0.000485552 3 6 0.000161858 -0.000011391 -0.000176763 4 6 -0.000092238 0.000009906 0.000192132 5 6 -0.000092141 -0.000009722 0.000192169 6 6 0.000162056 0.000011183 -0.000176738 7 6 0.000499997 0.000020883 -0.000744602 8 6 0.000499818 -0.000021772 -0.000744511 9 1 0.000016228 -0.000001441 -0.000020525 10 1 -0.000028341 -0.000001965 0.000036653 11 1 -0.000028328 0.000002004 0.000036658 12 1 0.000016257 0.000001420 -0.000020519 13 1 0.000048204 0.000004983 -0.000070642 14 1 0.000048192 -0.000005071 -0.000070629 15 16 -0.000793336 0.000000368 0.001440699 16 8 -0.001047309 0.000000603 0.000906422 17 8 -0.000147937 0.000000684 0.000333879 18 1 0.000043403 0.000002540 -0.000071286 19 1 0.000043377 -0.000002621 -0.000071274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440699 RMS 0.000358275 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 = 0.004378197 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83912 # 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 0.782370 -0.744643 -0.806890 2 6 0 0.782307 0.743832 -0.807504 3 6 0 1.890939 1.416469 -0.108736 4 6 0 2.879254 0.729322 0.495228 5 6 0 2.879360 -0.728880 0.495758 6 6 0 1.891126 -1.416610 -0.107675 7 6 0 -0.176618 -1.473199 -1.403960 8 6 0 -0.176679 1.471812 -1.405280 9 1 0 1.873847 2.506637 -0.109863 10 1 0 3.701776 1.229635 1.004850 11 1 0 3.701969 -1.228702 1.005721 12 1 0 1.874193 -2.506780 -0.108009 13 1 0 -1.001401 -1.052260 -1.962554 14 1 0 -1.001351 1.050337 -1.963633 15 16 0 -1.965271 0.000317 0.617985 16 8 0 -1.543917 0.001455 1.957225 17 8 0 -3.147128 -0.000507 -0.143839 18 1 0 -0.187800 -2.553791 -1.400083 19 1 0 -0.187953 2.552406 -1.402297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527202 1.473018 0.000000 4 C 2.874892 2.468705 1.346740 0.000000 5 C 2.468706 2.874892 2.438220 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488076 3.781875 4.218574 3.674499 8 C 2.488075 1.344227 2.441133 3.674500 4.218574 9 H 3.499712 2.187612 1.090302 2.129747 3.441860 10 H 3.962714 3.470436 2.134036 1.089297 2.184336 11 H 3.470436 3.962713 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147564 2.782391 4.230472 4.926887 4.605234 14 H 2.782385 2.147560 3.455436 4.605230 4.926879 15 S 3.183514 3.183397 4.171806 4.900606 4.900726 16 O 3.688984 3.688654 4.250729 4.715048 4.715364 17 O 4.053928 4.054005 5.233658 6.103961 6.103947 18 H 2.136850 3.488062 4.663872 4.876254 4.041285 19 H 3.488060 2.136849 2.699156 4.041286 4.876255 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945011 0.000000 9 H 3.923285 4.660277 2.636973 0.000000 10 H 3.393932 5.305621 4.572722 2.492918 0.000000 11 H 2.134036 4.572721 5.305621 4.305730 2.458337 12 H 1.090302 2.636969 4.660277 5.013417 4.305729 13 H 3.455437 1.081428 2.713238 4.936118 6.011024 14 H 4.230464 2.713236 1.081427 3.718069 5.564480 15 S 4.172057 3.075514 3.075380 4.642222 5.811739 16 O 4.251381 3.916845 3.916342 4.714860 5.471082 17 O 5.233609 3.546923 3.547186 5.612229 7.052675 18 H 2.699154 1.080657 4.025622 5.614533 5.935218 19 H 4.663872 4.025621 1.080657 2.433824 4.761730 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564484 3.718066 0.000000 14 H 6.011015 4.936109 2.102596 0.000000 15 S 5.811922 4.642638 2.948922 2.948971 0.000000 16 O 5.471560 4.715921 4.095034 4.094833 1.403960 17 O 7.052665 5.612162 3.003008 3.003378 1.406116 18 H 4.761728 2.433820 1.798032 3.737538 3.708836 19 H 5.935218 5.614534 3.737539 1.798034 3.708579 16 17 18 19 16 O 0.000000 17 O 2.642869 0.000000 18 H 4.431687 4.105488 0.000000 19 H 4.430844 4.105825 5.106197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329779 0.6209966 0.6170780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7591375906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.107986315163E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-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=5.36D-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= 34 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 0.000324293 -0.000005336 -0.000452942 2 6 0.000324198 0.000004781 -0.000452924 3 6 0.000151483 -0.000011130 -0.000164502 4 6 -0.000082155 0.000009216 0.000169674 5 6 -0.000082061 -0.000009055 0.000169704 6 6 0.000151676 0.000010932 -0.000164491 7 6 0.000472965 0.000017847 -0.000695281 8 6 0.000472790 -0.000018682 -0.000695191 9 1 0.000014989 -0.000001367 -0.000018702 10 1 -0.000026067 -0.000001859 0.000032817 11 1 -0.000026054 0.000001894 0.000032820 12 1 0.000015017 0.000001347 -0.000018697 13 1 0.000046251 0.000004053 -0.000067080 14 1 0.000046240 -0.000004137 -0.000067067 15 16 -0.000757430 0.000000304 0.001368464 16 8 -0.001001712 0.000000609 0.000856052 17 8 -0.000126384 0.000000657 0.000299159 18 1 0.000040993 0.000002120 -0.000065912 19 1 0.000040968 -0.000002195 -0.000065900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368464 RMS 0.000338338 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 = 0.004434636 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08341 # 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 0.787802 -0.744646 -0.814545 2 6 0 0.787737 0.743825 -0.815159 3 6 0 1.893334 1.416478 -0.111589 4 6 0 2.878101 0.729332 0.498129 5 6 0 2.878209 -0.728887 0.498660 6 6 0 1.893525 -1.416623 -0.110528 7 6 0 -0.168651 -1.472983 -1.415805 8 6 0 -0.168715 1.471582 -1.417123 9 1 0 1.876742 2.506648 -0.113618 10 1 0 3.697907 1.229626 1.012116 11 1 0 3.698103 -1.228685 1.012988 12 1 0 1.877094 -2.506795 -0.111764 13 1 0 -0.992268 -1.051248 -1.975478 14 1 0 -0.992220 1.049309 -1.976554 15 16 0 -1.970119 0.000319 0.626619 16 8 0 -1.556650 0.001463 1.968358 17 8 0 -3.148735 -0.000499 -0.140198 18 1 0 -0.179594 -2.553529 -1.413275 19 1 0 -0.179751 2.552129 -1.415487 --------------------------------------------------------------------- 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 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344170 2.441209 3.674536 4.218535 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187608 3.499714 3.923307 3.441875 2.129743 13 H 2.147189 2.781555 4.229711 4.926354 4.604983 14 H 2.781549 2.147186 3.455334 4.604979 4.926346 15 S 3.199696 3.199578 4.180519 4.904408 4.904528 16 O 3.714523 3.714191 4.269759 4.728465 4.728783 17 O 4.062613 4.062685 5.237472 6.104332 6.104322 18 H 2.136912 3.487982 4.663945 4.876489 4.041655 19 H 3.487981 2.136911 2.699544 4.041655 4.876489 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660127 2.637116 0.000000 10 H 3.393929 5.305578 4.572802 2.492931 0.000000 11 H 2.134036 4.572800 5.305579 4.305730 2.458311 12 H 1.090297 2.637113 4.660127 5.013443 4.305730 13 H 3.455335 1.081407 2.711950 4.935217 6.010478 14 H 4.229704 2.711948 1.081406 3.718241 5.564347 15 S 4.180772 3.096353 3.096217 4.650589 5.812601 16 O 4.270414 3.943740 3.943234 4.732732 5.480251 17 O 5.237430 3.560377 3.560629 5.616219 7.051067 18 H 2.699542 1.080605 4.025127 5.614536 5.935470 19 H 4.663945 4.025127 1.080605 2.434358 4.762196 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564351 3.718238 0.000000 14 H 6.010470 4.935209 2.100557 0.000000 15 S 5.812786 4.651008 2.972019 2.972066 0.000000 16 O 5.480732 4.733799 4.120749 4.120545 1.404002 17 O 7.051062 5.616163 3.020377 3.020737 1.406110 18 H 4.762195 2.434355 1.798155 3.736052 3.726833 19 H 5.935470 5.614536 3.736054 1.798157 3.726574 16 17 18 19 16 O 0.000000 17 O 2.642110 0.000000 18 H 4.456423 4.117583 0.000000 19 H 4.455576 4.117904 5.105658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223907 0.6180041 0.6156665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4576109898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.109497444167E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-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 0.000305685 -0.000005358 -0.000423898 2 6 0.000305589 0.000004833 -0.000423873 3 6 0.000142268 -0.000010791 -0.000153708 4 6 -0.000072847 0.000008548 0.000149923 5 6 -0.000072751 -0.000008407 0.000149935 6 6 0.000142454 0.000010602 -0.000153699 7 6 0.000448988 0.000015464 -0.000651683 8 6 0.000448828 -0.000016246 -0.000651604 9 1 0.000013879 -0.000001287 -0.000017091 10 1 -0.000023971 -0.000001756 0.000029453 11 1 -0.000023958 0.000001786 0.000029453 12 1 0.000013904 0.000001270 -0.000017089 13 1 0.000044520 0.000003298 -0.000063797 14 1 0.000044506 -0.000003376 -0.000063783 15 16 -0.000726238 0.000000236 0.001303917 16 8 -0.000961094 0.000000618 0.000810866 17 8 -0.000107453 0.000000637 0.000269126 18 1 0.000038855 0.000001782 -0.000061228 19 1 0.000038833 -0.000001852 -0.000061220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303917 RMS 0.000320692 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 = 0.004473201 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32770 # 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 0.793226 -0.744648 -0.822123 2 6 0 0.793160 0.743818 -0.822736 3 6 0 1.895722 1.416484 -0.114409 4 6 0 2.877033 0.729341 0.500847 5 6 0 2.877142 -0.728893 0.501378 6 6 0 1.895916 -1.416631 -0.113347 7 6 0 -0.160657 -1.472798 -1.427559 8 6 0 -0.160723 1.471383 -1.428877 9 1 0 1.879587 2.506654 -0.117249 10 1 0 3.694177 1.229617 1.019062 11 1 0 3.694376 -1.228670 1.019934 12 1 0 1.879944 -2.506805 -0.115394 13 1 0 -0.983009 -1.050346 -1.988513 14 1 0 -0.982963 1.048391 -1.989587 15 16 0 -1.975032 0.000320 0.635319 16 8 0 -1.569567 0.001472 1.979537 17 8 0 -3.150204 -0.000490 -0.136749 18 1 0 -0.171368 -2.553300 -1.426252 19 1 0 -0.171530 2.551884 -1.428463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 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 2.438242 1.458234 0.000000 6 C 1.473041 2.527221 2.833116 2.438241 1.346728 7 C 1.344116 2.487763 3.781667 4.218498 3.674564 8 C 2.487762 1.344117 2.441272 3.674565 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 3.393925 2.184332 1.089287 12 H 2.187606 3.499712 3.923321 3.441886 2.129738 13 H 2.146842 2.780798 4.229020 4.925863 4.604743 14 H 2.780793 2.146839 3.455230 4.604739 4.925856 15 S 3.215955 3.215836 4.189314 4.908370 4.908492 16 O 3.740158 3.739825 4.288950 4.742211 4.742532 17 O 4.071136 4.071203 5.241153 6.104652 6.104645 18 H 2.136969 3.487912 4.664009 4.876699 4.041984 19 H 3.487911 2.136969 2.699890 4.041985 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781668 2.944181 0.000000 9 H 3.923321 4.659994 2.637237 0.000000 10 H 3.393925 5.305539 4.572866 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 3.455231 1.081387 2.710805 4.934403 6.009976 14 H 4.229014 2.710804 1.081386 3.718383 5.564211 15 S 4.189570 3.117291 3.117154 4.658987 5.813636 16 O 4.289609 3.970743 3.970234 4.750696 5.489795 17 O 5.241120 3.573692 3.573933 5.620049 7.049441 18 H 2.699889 1.080556 4.024698 5.614538 5.935694 19 H 4.664009 4.024697 1.080556 2.434832 4.762610 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564214 3.718380 0.000000 14 H 6.009968 4.934395 2.098738 0.000000 15 S 5.813823 4.659409 2.995415 2.995461 0.000000 16 O 5.490280 4.751770 4.146781 4.146575 1.404038 17 O 7.049441 5.620006 3.037757 3.038107 1.406101 18 H 4.762609 2.434829 1.798268 3.734730 3.744897 19 H 5.935694 5.614538 3.734732 1.798270 3.744636 16 17 18 19 16 O 0.000000 17 O 2.641417 0.000000 18 H 4.481207 4.129543 0.000000 19 H 4.480354 4.129847 5.105185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119735 0.6150110 0.6142227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1572582856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.110928058174E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-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= 30 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 -0.000005376 -0.000398197 2 6 0.000289121 0.000004885 -0.000398173 3 6 0.000134153 -0.000010408 -0.000144282 4 6 -0.000064412 0.000007917 0.000132666 5 6 -0.000064324 -0.000007798 0.000132682 6 6 0.000134334 0.000010230 -0.000144286 7 6 0.000427639 0.000013589 -0.000613046 8 6 0.000427480 -0.000014329 -0.000612963 9 1 0.000012908 -0.000001210 -0.000015703 10 1 -0.000022085 -0.000001658 0.000026525 11 1 -0.000022073 0.000001686 0.000026527 12 1 0.000012934 0.000001192 -0.000015702 13 1 0.000042972 0.000002684 -0.000060765 14 1 0.000042963 -0.000002758 -0.000060754 15 16 -0.000698691 0.000000174 0.001245986 16 8 -0.000925091 0.000000628 0.000770275 17 8 -0.000090920 0.000000618 0.000243466 18 1 0.000036954 0.000001511 -0.000057134 19 1 0.000036931 -0.000001577 -0.000057123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245986 RMS 0.000305055 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 = 0.004507316 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57198 # 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 0.798643 -0.744648 -0.829625 2 6 0 0.798575 0.743809 -0.830237 3 6 0 1.898106 1.416486 -0.117198 4 6 0 2.876050 0.729348 0.503389 5 6 0 2.876161 -0.728898 0.503921 6 6 0 1.898302 -1.416637 -0.116136 7 6 0 -0.152638 -1.472640 -1.439223 8 6 0 -0.152708 1.471211 -1.440539 9 1 0 1.882386 2.506656 -0.120767 10 1 0 3.690582 1.229610 1.025702 11 1 0 3.690785 -1.228655 1.026574 12 1 0 1.882749 -2.506811 -0.118912 13 1 0 -0.973633 -1.049542 -2.001640 14 1 0 -0.973590 1.047570 -2.002711 15 16 0 -1.980007 0.000321 0.644078 16 8 0 -1.582665 0.001481 1.990753 17 8 0 -3.151543 -0.000481 -0.133477 18 1 0 -0.163127 -2.553099 -1.439025 19 1 0 -0.163294 2.551669 -1.441233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874927 2.438248 1.458247 0.000000 6 C 1.473053 2.527226 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441324 3.674587 4.218465 9 H 3.499708 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962731 3.393919 2.184329 1.089282 12 H 2.187605 3.499707 3.923328 3.441894 2.129733 13 H 2.146520 2.780111 4.228392 4.925412 4.604516 14 H 2.780106 2.146517 3.455126 4.604512 4.925406 15 S 3.232287 3.232167 4.198193 4.912491 4.912614 16 O 3.765882 3.765547 4.308301 4.756278 4.756601 17 O 4.079507 4.079569 5.244713 6.104927 6.104923 18 H 2.137023 3.487850 4.664066 4.876887 4.042278 19 H 3.487849 2.137022 2.700199 4.042279 4.876887 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923328 4.659876 2.637338 0.000000 10 H 3.393919 5.305502 4.572919 2.492952 0.000000 11 H 2.134037 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013467 4.305722 13 H 3.455127 1.081369 2.709788 4.933667 6.009513 14 H 4.228386 2.709786 1.081368 3.718500 5.564075 15 S 4.198450 3.138317 3.138179 4.667417 5.814841 16 O 4.308965 3.997842 3.997330 4.768752 5.499706 17 O 5.244687 3.586873 3.587102 5.623730 7.047801 18 H 2.700198 1.080510 4.024324 5.614539 5.935894 19 H 4.664066 4.024323 1.080510 2.435254 4.762979 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564078 3.718497 0.000000 14 H 6.009506 4.933660 2.097113 0.000000 15 S 5.815029 4.667842 3.019077 3.019122 0.000000 16 O 5.500195 4.769833 4.173101 4.172892 1.404071 17 O 7.047807 5.623700 3.055136 3.055475 1.406090 18 H 4.762978 2.435251 1.798372 3.733552 3.763021 19 H 5.935894 5.614539 3.733554 1.798374 3.762758 16 17 18 19 16 O 0.000000 17 O 2.640782 0.000000 18 H 4.506034 4.141370 0.000000 19 H 4.505174 4.141658 5.104768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017321 0.6127485 0.6120158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8581883977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.112287400960E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-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= 30 RMS=3.62D-08 Max=3.31D-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 0.000274645 -0.000005397 -0.000375498 2 6 0.000274563 0.000004933 -0.000375472 3 6 0.000127091 -0.000010023 -0.000136177 4 6 -0.000056923 0.000007339 0.000117716 5 6 -0.000056836 -0.000007235 0.000117723 6 6 0.000127266 0.000009850 -0.000136188 7 6 0.000408544 0.000012117 -0.000578705 8 6 0.000408388 -0.000012815 -0.000578622 9 1 0.000012063 -0.000001139 -0.000014509 10 1 -0.000020399 -0.000001566 0.000023991 11 1 -0.000020387 0.000001591 0.000023992 12 1 0.000012088 0.000001122 -0.000014508 13 1 0.000041575 0.000002186 -0.000057949 14 1 0.000041565 -0.000002257 -0.000057937 15 16 -0.000673967 0.000000112 0.001193750 16 8 -0.000893203 0.000000638 0.000733732 17 8 -0.000076549 0.000000605 0.000221720 18 1 0.000035249 0.000001291 -0.000053534 19 1 0.000035228 -0.000001354 -0.000053525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193750 RMS 0.000291158 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 = 0.004539997 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81627 # 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 0.804056 -0.744648 -0.837054 2 6 0 0.803986 0.743800 -0.837666 3 6 0 1.900487 1.416485 -0.119962 4 6 0 2.875149 0.729355 0.505766 5 6 0 2.875261 -0.728903 0.506297 6 6 0 1.900688 -1.416640 -0.118901 7 6 0 -0.144599 -1.472504 -1.450795 8 6 0 -0.144672 1.471061 -1.452109 9 1 0 1.885145 2.506654 -0.124184 10 1 0 3.687119 1.229603 1.032055 11 1 0 3.687324 -1.228642 1.032928 12 1 0 1.885515 -2.506814 -0.122329 13 1 0 -0.964154 -1.048823 -2.014838 14 1 0 -0.964113 1.046835 -2.015906 15 16 0 -1.985039 0.000321 0.652888 16 8 0 -1.595941 0.001491 2.001998 17 8 0 -3.152759 -0.000472 -0.130363 18 1 0 -0.154874 -2.552922 -1.451603 19 1 0 -0.155047 2.551477 -1.453809 --------------------------------------------------------------------- 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 2.468751 1.346718 0.000000 5 C 2.468751 2.874939 2.438253 1.458258 0.000000 6 C 1.473064 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487518 3.781502 4.218435 3.674604 8 C 2.487517 1.344024 2.441366 3.674605 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441899 10 H 3.962737 3.470492 2.134038 1.089277 2.184326 11 H 3.470492 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146221 2.779487 4.227821 4.924998 4.604301 14 H 2.779482 2.146218 3.455022 4.604297 4.924992 15 S 3.248685 3.248564 4.207152 4.916763 4.916887 16 O 3.791691 3.791354 4.327810 4.770655 4.770980 17 O 4.087737 4.087793 5.248159 6.105161 6.105160 18 H 2.137072 3.487794 4.664116 4.877056 4.042542 19 H 3.487793 2.137071 2.700477 4.042542 4.877056 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943566 0.000000 9 H 3.923328 4.659770 2.637422 0.000000 10 H 3.393912 5.305468 4.572963 2.492961 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013468 4.305716 13 H 3.455023 1.081351 2.708880 4.933001 6.009086 14 H 4.227815 2.708879 1.081351 3.718596 5.563940 15 S 4.207411 3.159417 3.159278 4.675882 5.816208 16 O 4.328478 4.025026 4.024509 4.786905 5.509970 17 O 5.248141 3.599923 3.600141 5.627273 7.046150 18 H 2.700476 1.080467 4.023997 5.614538 5.936073 19 H 4.664116 4.023996 1.080467 2.435630 4.763308 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563943 3.718594 0.000000 14 H 6.009080 4.932994 2.095658 0.000000 15 S 5.816398 4.676310 3.042970 3.043015 0.000000 16 O 5.510464 4.787995 4.199677 4.199465 1.404100 17 O 7.046161 5.627257 3.072504 3.072832 1.406077 18 H 4.763308 2.435628 1.798467 3.732500 3.781195 19 H 5.936074 5.614538 3.732502 1.798469 3.780931 16 17 18 19 16 O 0.000000 17 O 2.640199 0.000000 18 H 4.530901 4.153070 0.000000 19 H 4.530034 4.153340 5.104400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916712 0.6112406 0.6090230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5605095851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.113583465100E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 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 0.000261750 -0.000005409 -0.000355442 2 6 0.000261668 0.000004967 -0.000355416 3 6 0.000120972 -0.000009647 -0.000129182 4 6 -0.000050359 0.000006847 0.000104767 5 6 -0.000050278 -0.000006756 0.000104771 6 6 0.000121143 0.000009482 -0.000129202 7 6 0.000391382 0.000010964 -0.000548057 8 6 0.000391233 -0.000011625 -0.000547974 9 1 0.000011335 -0.000001074 -0.000013500 10 1 -0.000018911 -0.000001485 0.000021798 11 1 -0.000018899 0.000001508 0.000021799 12 1 0.000011360 0.000001059 -0.000013501 13 1 0.000040296 0.000001783 -0.000055330 14 1 0.000040288 -0.000001851 -0.000055321 15 16 -0.000651488 0.000000044 0.001146448 16 8 -0.000864867 0.000000651 0.000700650 17 8 -0.000064027 0.000000599 0.000203389 18 1 0.000033712 0.000001115 -0.000050354 19 1 0.000033689 -0.000001174 -0.000050342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146448 RMS 0.000278750 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 = 0.004587974 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.06056 # 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 0.809465 -0.744646 -0.844415 2 6 0 0.809393 0.743789 -0.845027 3 6 0 1.902870 1.416482 -0.122707 4 6 0 2.874325 0.729360 0.507988 5 6 0 2.874439 -0.728907 0.508520 6 6 0 1.903074 -1.416640 -0.121646 7 6 0 -0.136544 -1.472388 -1.462274 8 6 0 -0.136620 1.470931 -1.463586 9 1 0 1.887873 2.506650 -0.127516 10 1 0 3.683777 1.229597 1.038143 11 1 0 3.683985 -1.228629 1.039016 12 1 0 1.888248 -2.506813 -0.125662 13 1 0 -0.954583 -1.048177 -2.028087 14 1 0 -0.954544 1.046173 -2.029152 15 16 0 -1.990122 0.000321 0.661741 16 8 0 -1.609392 0.001502 2.013265 17 8 0 -3.153861 -0.000463 -0.127390 18 1 0 -0.146616 -2.552766 -1.463996 19 1 0 -0.146794 2.551307 -1.466198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 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 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781431 4.218407 3.674618 8 C 2.487414 1.343984 2.441401 3.674618 4.218408 9 H 3.499690 2.187605 1.090281 2.129721 3.441901 10 H 3.962742 3.470507 2.134040 1.089272 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187604 3.499690 3.923324 3.441901 2.129721 13 H 2.145944 2.778918 4.227299 4.924617 4.604098 14 H 2.778914 2.145942 3.454921 4.604095 4.924612 15 S 3.265145 3.265024 4.216190 4.921177 4.921302 16 O 3.817583 3.817243 4.347474 4.785327 4.785655 17 O 4.095838 4.095888 5.251503 6.105356 6.105360 18 H 2.137117 3.487743 4.664159 4.877208 4.042779 19 H 3.487743 2.137117 2.700726 4.042779 4.877208 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781431 2.943318 0.000000 9 H 3.923324 4.659676 2.637492 0.000000 10 H 3.393904 5.305436 4.572999 2.492969 0.000000 11 H 2.134040 4.572998 5.305437 4.305708 2.458226 12 H 1.090281 2.637490 4.659676 5.013463 4.305708 13 H 3.454922 1.081335 2.708068 4.932395 6.008694 14 H 4.227294 2.708066 1.081334 3.718675 5.563808 15 S 4.216450 3.180576 3.180437 4.684384 5.817725 16 O 4.348148 4.052283 4.051762 4.805161 5.520572 17 O 5.251494 3.612849 3.613055 5.630692 7.044488 18 H 2.700725 1.080427 4.023709 5.614536 5.936234 19 H 4.664159 4.023709 1.080427 2.435966 4.763603 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563811 3.718673 0.000000 14 H 6.008688 4.932388 2.094351 0.000000 15 S 5.817916 4.684814 3.067061 3.067105 0.000000 16 O 5.521071 4.806260 4.226479 4.226263 1.404128 17 O 7.044504 5.630689 3.089851 3.090168 1.406064 18 H 4.763603 2.435964 1.798554 3.731557 3.799411 19 H 5.936234 5.614536 3.731558 1.798556 3.799146 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.555803 4.164648 0.000000 19 H 4.554927 4.164899 5.104073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817939 0.6097015 0.6060313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2643278559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.114823054265E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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= 31 RMS=3.56D-08 Max=3.25D-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 0.000250317 -0.000005397 -0.000337650 2 6 0.000250242 0.000004978 -0.000337623 3 6 0.000115640 -0.000009291 -0.000123177 4 6 -0.000044659 0.000006399 0.000093573 5 6 -0.000044578 -0.000006322 0.000093570 6 6 0.000115805 0.000009134 -0.000123196 7 6 0.000375822 0.000010054 -0.000520550 8 6 0.000375676 -0.000010681 -0.000520466 9 1 0.000010712 -0.000001020 -0.000012643 10 1 -0.000017608 -0.000001409 0.000019896 11 1 -0.000017596 0.000001429 0.000019896 12 1 0.000010737 0.000001005 -0.000012646 13 1 0.000039117 0.000001456 -0.000052886 14 1 0.000039108 -0.000001519 -0.000052876 15 16 -0.000630786 -0.000000023 0.001103379 16 8 -0.000839491 0.000000665 0.000670505 17 8 -0.000053072 0.000000597 0.000187935 18 1 0.000032317 0.000000973 -0.000047526 19 1 0.000032297 -0.000001028 -0.000047515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103379 RMS 0.000267597 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 = 0.004651467 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30485 # 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 0.814873 -0.744643 -0.851714 2 6 0 0.814800 0.743777 -0.852325 3 6 0 1.905258 1.416477 -0.125440 4 6 0 2.873573 0.729365 0.510069 5 6 0 2.873689 -0.728910 0.510601 6 6 0 1.905465 -1.416639 -0.124379 7 6 0 -0.128477 -1.472286 -1.473661 8 6 0 -0.128555 1.470815 -1.474971 9 1 0 1.890575 2.506643 -0.130779 10 1 0 3.680547 1.229591 1.043987 11 1 0 3.680758 -1.228617 1.044860 12 1 0 1.890957 -2.506810 -0.128925 13 1 0 -0.944933 -1.047596 -2.041367 14 1 0 -0.944896 1.045576 -2.042431 15 16 0 -1.995250 0.000321 0.670631 16 8 0 -1.623013 0.001514 2.024546 17 8 0 -3.154855 -0.000453 -0.124541 18 1 0 -0.138356 -2.552628 -1.476211 19 1 0 -0.138540 2.551153 -1.478411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527223 1.473087 0.000000 4 C 2.874961 2.468779 1.346710 0.000000 5 C 2.468779 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527222 2.833116 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441431 3.674630 4.218383 9 H 3.499678 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470521 2.134042 1.089266 2.184318 11 H 3.470521 3.962747 3.393895 2.184318 1.089266 12 H 2.187604 3.499677 3.923315 3.441901 2.129715 13 H 2.145687 2.778399 4.226821 4.924267 4.603908 14 H 2.778395 2.145685 3.454822 4.603906 4.924262 15 S 3.281661 3.281540 4.225303 4.925720 4.925846 16 O 3.843555 3.843212 4.367294 4.800280 4.800612 17 O 4.103820 4.103865 5.254753 6.105514 6.105521 18 H 2.137160 3.487696 4.664197 4.877346 4.042992 19 H 3.487696 2.137159 2.700950 4.042992 4.877346 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923315 4.659590 2.637552 0.000000 10 H 3.393895 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305408 4.305699 2.458208 12 H 1.090278 2.637549 4.659590 5.013453 4.305700 13 H 3.454823 1.081320 2.707337 4.931842 6.008332 14 H 4.226817 2.707336 1.081319 3.718740 5.563682 15 S 4.225564 3.201781 3.201642 4.692925 5.819379 16 O 4.367973 4.079605 4.079077 4.823525 5.531493 17 O 5.254752 3.625656 3.625849 5.633998 7.042810 18 H 2.700950 1.080390 4.023455 5.614532 5.936379 19 H 4.664197 4.023455 1.080389 2.436268 4.763868 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563684 3.718738 0.000000 14 H 6.008327 4.931836 2.093172 0.000000 15 S 5.819571 4.693357 3.091316 3.091360 0.000000 16 O 5.531997 4.824635 4.253478 4.253259 1.404154 17 O 7.042832 5.634009 3.107167 3.107474 1.406052 18 H 4.763868 2.436266 1.798635 3.730707 3.817660 19 H 5.936379 5.614532 3.730709 1.798636 3.817395 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.580736 4.176107 0.000000 19 H 4.579851 4.176340 5.103781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721019 0.6081317 0.6030423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9697444974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.116011868990E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-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=3.90D-06 Max=5.33D-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= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240083 -0.000005378 -0.000321768 2 6 0.000240009 0.000004978 -0.000321738 3 6 0.000110981 -0.000008965 -0.000117954 4 6 -0.000039742 0.000006037 0.000083847 5 6 -0.000039665 -0.000005968 0.000083843 6 6 0.000111140 0.000008811 -0.000117982 7 6 0.000361607 0.000009336 -0.000495681 8 6 0.000361466 -0.000009928 -0.000495595 9 1 0.000010175 -0.000000971 -0.000011919 10 1 -0.000016466 -0.000001347 0.000018239 11 1 -0.000016454 0.000001365 0.000018239 12 1 0.000010199 0.000000958 -0.000011922 13 1 0.000038012 0.000001192 -0.000050596 14 1 0.000038003 -0.000001254 -0.000050588 15 16 -0.000611481 -0.000000093 0.001063899 16 8 -0.000816522 0.000000684 0.000642802 17 8 -0.000043400 0.000000596 0.000174855 18 1 0.000031038 0.000000860 -0.000044997 19 1 0.000031017 -0.000000911 -0.000044985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063899 RMS 0.000257486 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 = 0.004736432 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54914 # 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 0.820283 -0.744640 -0.858956 2 6 0 0.820208 0.743765 -0.859567 3 6 0 1.907652 1.416470 -0.128164 4 6 0 2.872886 0.729370 0.512020 5 6 0 2.873004 -0.728912 0.512551 6 6 0 1.907863 -1.416635 -0.127104 7 6 0 -0.120400 -1.472197 -1.484955 8 6 0 -0.120482 1.470713 -1.486264 9 1 0 1.893259 2.506634 -0.133985 10 1 0 3.677417 1.229586 1.049609 11 1 0 3.677632 -1.228606 1.050482 12 1 0 1.893647 -2.506805 -0.132132 13 1 0 -0.935214 -1.047069 -2.054663 14 1 0 -0.935180 1.045033 -2.055724 15 16 0 -2.000417 0.000320 0.679552 16 8 0 -1.636800 0.001526 2.035836 17 8 0 -3.155746 -0.000443 -0.121800 18 1 0 -0.130100 -2.552503 -1.488260 19 1 0 -0.130288 2.551015 -1.490456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833106 2.438255 1.346707 7 C 1.343912 2.487236 3.781306 4.218360 3.674639 8 C 2.487235 1.343912 2.441455 3.674640 4.218361 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 2.184314 1.089261 12 H 2.187604 3.499663 3.923303 3.441899 2.129709 13 H 2.145448 2.777921 4.226383 4.923944 4.603731 14 H 2.777918 2.145446 3.454728 4.603728 4.923939 15 S 3.298230 3.298109 4.234489 4.930382 4.930507 16 O 3.869604 3.869258 4.387266 4.815500 4.815835 17 O 4.111694 4.111733 5.257916 6.105633 6.105644 18 H 2.137199 3.487652 4.664230 4.877471 4.043186 19 H 3.487652 2.137198 2.701154 4.043186 4.877471 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923303 4.659511 2.637602 0.000000 10 H 3.393886 5.305381 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090274 2.637600 4.659511 5.013440 4.305690 13 H 3.454728 1.081306 2.706676 4.931336 6.007997 14 H 4.226378 2.706675 1.081305 3.718793 5.563560 15 S 4.234750 3.223021 3.222883 4.701507 5.821155 16 O 4.387952 4.106982 4.106448 4.842004 5.542714 17 O 5.257924 3.638348 3.638528 5.637201 7.041114 18 H 2.701153 1.080354 4.023228 5.614526 5.936510 19 H 4.664229 4.023228 1.080354 2.436540 4.764109 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563562 3.718792 0.000000 14 H 6.007993 4.931330 2.092102 0.000000 15 S 5.821347 4.701940 3.115705 3.115749 0.000000 16 O 5.543224 4.843125 4.280649 4.280425 1.404181 17 O 7.041142 5.637227 3.124444 3.124739 1.406040 18 H 4.764108 2.436539 1.798709 3.729937 3.835935 19 H 5.936510 5.614526 3.729939 1.798710 3.835670 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.605698 4.187452 0.000000 19 H 4.604802 4.187666 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): 1.5625963 0.6065320 0.6000571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6768576077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.117154587285E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=5.90D-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= 28 RMS=3.49D-08 Max=3.17D-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 0.000230849 -0.000005340 -0.000307454 2 6 0.000230781 0.000004959 -0.000307426 3 6 0.000106844 -0.000008668 -0.000113395 4 6 -0.000035500 0.000005706 0.000075368 5 6 -0.000035424 -0.000005648 0.000075360 6 6 0.000107000 0.000008522 -0.000113428 7 6 0.000348464 0.000008765 -0.000472992 8 6 0.000348323 -0.000009329 -0.000472904 9 1 0.000009708 -0.000000931 -0.000011300 10 1 -0.000015468 -0.000001288 0.000016785 11 1 -0.000015456 0.000001304 0.000016784 12 1 0.000009731 0.000000917 -0.000011305 13 1 0.000036962 0.000000979 -0.000048444 14 1 0.000036955 -0.000001037 -0.000048435 15 16 -0.000593233 -0.000000168 0.001027390 16 8 -0.000795458 0.000000702 0.000617103 17 8 -0.000034760 0.000000603 0.000163697 18 1 0.000029852 0.000000767 -0.000042708 19 1 0.000029832 -0.000000817 -0.000042696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027390 RMS 0.000248221 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 = 0.004841279 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.79343 # 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 0.825694 -0.744635 -0.866147 2 6 0 0.825618 0.743752 -0.866756 3 6 0 1.910055 1.416462 -0.130886 4 6 0 2.872258 0.729373 0.513850 5 6 0 2.872378 -0.728915 0.514381 6 6 0 1.910269 -1.416631 -0.129827 7 6 0 -0.112318 -1.472118 -1.496159 8 6 0 -0.112403 1.470620 -1.497466 9 1 0 1.895931 2.506624 -0.137148 10 1 0 3.674378 1.229580 1.055029 11 1 0 3.674596 -1.228595 1.055901 12 1 0 1.896325 -2.506799 -0.135296 13 1 0 -0.925439 -1.046589 -2.067958 14 1 0 -0.925407 1.044537 -2.069016 15 16 0 -2.005617 0.000318 0.688500 16 8 0 -1.650750 0.001539 2.047128 17 8 0 -3.156538 -0.000432 -0.119153 18 1 0 -0.121849 -2.552390 -1.500148 19 1 0 -0.122044 2.550888 -1.502342 --------------------------------------------------------------------- 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 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674647 8 C 2.487157 1.343880 2.441476 3.674648 4.218341 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923288 3.441896 2.129703 13 H 2.145226 2.777482 4.225978 4.923645 4.603564 14 H 2.777478 2.145224 3.454637 4.603562 4.923641 15 S 3.314847 3.314726 4.243742 4.935149 4.935275 16 O 3.895731 3.895381 4.407389 4.830971 4.831310 17 O 4.119467 4.119500 5.260996 6.105709 6.105725 18 H 2.137235 3.487611 4.664257 4.877585 4.043364 19 H 3.487610 2.137235 2.701340 4.043364 4.877585 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781251 2.942738 0.000000 9 H 3.923288 4.659438 2.637645 0.000000 10 H 3.393876 5.305356 4.573078 2.492990 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637643 4.659438 5.013423 4.305680 13 H 3.454638 1.081293 2.706073 4.930870 6.007687 14 H 4.225974 2.706072 1.081292 3.718838 5.563445 15 S 4.244004 3.244285 3.244149 4.710132 5.823039 16 O 4.408083 4.134407 4.133867 4.860602 5.554218 17 O 5.261013 3.650928 3.651095 5.640309 7.039392 18 H 2.701340 1.080321 4.023022 5.614519 5.936630 19 H 4.664257 4.023022 1.080321 2.436788 4.764328 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563447 3.718836 0.000000 14 H 6.007683 4.930865 2.091126 0.000000 15 S 5.823232 4.710566 3.140201 3.140246 0.000000 16 O 5.554734 4.861736 4.307967 4.307738 1.404208 17 O 7.039426 5.640351 3.141670 3.141953 1.406031 18 H 4.764328 2.436786 1.798777 3.729235 3.854229 19 H 5.936630 5.614519 3.729236 1.798779 3.853965 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 4.630687 4.198686 0.000000 19 H 4.629779 4.198880 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): 1.5532770 0.6049036 0.5970769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3857582432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.118254982883E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-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=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222375 -0.000005305 -0.000294401 2 6 0.000222311 0.000004942 -0.000294371 3 6 0.000103149 -0.000008398 -0.000109344 4 6 -0.000031859 0.000005443 0.000067901 5 6 -0.000031784 -0.000005393 0.000067888 6 6 0.000103299 0.000008253 -0.000109378 7 6 0.000336182 0.000008313 -0.000452082 8 6 0.000336045 -0.000008848 -0.000451991 9 1 0.000009303 -0.000000895 -0.000010771 10 1 -0.000014589 -0.000001238 0.000015496 11 1 -0.000014577 0.000001253 0.000015494 12 1 0.000009325 0.000000883 -0.000010774 13 1 0.000035946 0.000000805 -0.000046396 14 1 0.000035938 -0.000000860 -0.000046386 15 16 -0.000575750 -0.000000248 0.000993296 16 8 -0.000775861 0.000000726 0.000592993 17 8 -0.000026921 0.000000613 0.000154070 18 1 0.000028746 0.000000695 -0.000040628 19 1 0.000028726 -0.000000741 -0.000040616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993296 RMS 0.000239628 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 = 0.004969597 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03772 # 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 0.831110 -0.744630 -0.873290 2 6 0 0.831031 0.743738 -0.873898 3 6 0 1.912467 1.416453 -0.133610 4 6 0 2.871684 0.729377 0.515570 5 6 0 2.871806 -0.728917 0.516101 6 6 0 1.912685 -1.416625 -0.132552 7 6 0 -0.104233 -1.472046 -1.507273 8 6 0 -0.104322 1.470535 -1.508577 9 1 0 1.898595 2.506613 -0.140279 10 1 0 3.671420 1.229576 1.060263 11 1 0 3.671641 -1.228585 1.061135 12 1 0 1.898996 -2.506792 -0.138428 13 1 0 -0.915617 -1.046149 -2.081238 14 1 0 -0.915587 1.044080 -2.082293 15 16 0 -2.010845 0.000315 0.697472 16 8 0 -1.664860 0.001553 2.058418 17 8 0 -3.157232 -0.000421 -0.116590 18 1 0 -0.113609 -2.552286 -1.511887 19 1 0 -0.113809 2.550770 -1.514077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468824 1.346702 0.000000 5 C 2.468824 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441495 3.674656 4.218323 9 H 3.499630 2.187606 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184305 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923271 3.441892 2.129697 13 H 2.145019 2.777074 4.225603 4.923367 4.603409 14 H 2.777071 2.145017 3.454550 4.603407 4.923364 15 S 3.331507 3.331387 4.253061 4.940011 4.940137 16 O 3.921934 3.921580 4.427663 4.846683 4.847026 17 O 4.127144 4.127170 5.263998 6.105740 6.105760 18 H 2.137269 3.487570 4.664281 4.877690 4.043527 19 H 3.487570 2.137269 2.701511 4.043527 4.877690 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 3.923271 4.659369 2.637683 0.000000 10 H 3.393867 5.305333 4.573098 2.492996 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659369 5.013405 4.305669 13 H 3.454551 1.081280 2.705520 4.930438 6.007400 14 H 4.225599 2.705519 1.081280 3.718876 5.563335 15 S 4.253322 3.265565 3.265430 4.718800 5.825018 16 O 4.428364 4.161875 4.161327 4.879324 5.565989 17 O 5.264025 3.663398 3.663551 5.643330 7.037639 18 H 2.701511 1.080290 4.022834 5.614510 5.936739 19 H 4.664281 4.022833 1.080290 2.437015 4.764529 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563337 3.718875 0.000000 14 H 6.007396 4.930434 2.090229 0.000000 15 S 5.825212 4.719234 3.164781 3.164826 0.000000 16 O 5.566512 4.880471 4.335412 4.335177 1.404237 17 O 7.037679 5.643387 3.158833 3.159104 1.406023 18 H 4.764529 2.437013 1.798841 3.728590 3.872537 19 H 5.936739 5.614510 3.728591 1.798842 3.872275 16 17 18 19 16 O 0.000000 17 O 2.637772 0.000000 18 H 4.655701 4.209812 0.000000 19 H 4.654781 4.209984 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): 1.5441435 0.6032476 0.5941030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0965329413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.119316026751E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-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=5.82D-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=3.07D-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 0.000214517 -0.000005243 -0.000282352 2 6 0.000214452 0.000004896 -0.000282317 3 6 0.000099772 -0.000008150 -0.000105704 4 6 -0.000028697 0.000005199 0.000061270 5 6 -0.000028628 -0.000005156 0.000061257 6 6 0.000099919 0.000008012 -0.000105744 7 6 0.000324527 0.000007939 -0.000432574 8 6 0.000324391 -0.000008448 -0.000432480 9 1 0.000008938 -0.000000865 -0.000010304 10 1 -0.000013811 -0.000001195 0.000014343 11 1 -0.000013801 0.000001209 0.000014343 12 1 0.000008961 0.000000852 -0.000010309 13 1 0.000034952 0.000000663 -0.000044445 14 1 0.000034944 -0.000000716 -0.000044436 15 16 -0.000558808 -0.000000324 0.000961122 16 8 -0.000757333 0.000000749 0.000570117 17 8 -0.000019676 0.000000622 0.000145623 18 1 0.000027701 0.000000637 -0.000038711 19 1 0.000027680 -0.000000681 -0.000038698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961122 RMS 0.000231557 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 = 0.005118566 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.28201 # 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 0.836529 -0.744624 -0.880389 2 6 0 0.836449 0.743723 -0.880997 3 6 0 1.914891 1.416443 -0.136339 4 6 0 2.871158 0.729379 0.517188 5 6 0 2.871282 -0.728918 0.517718 6 6 0 1.915113 -1.416619 -0.135282 7 6 0 -0.096150 -1.471980 -1.518298 8 6 0 -0.096241 1.470457 -1.519599 9 1 0 1.901257 2.506600 -0.143388 10 1 0 3.668534 1.229571 1.065326 11 1 0 3.668758 -1.228575 1.066198 12 1 0 1.901664 -2.506783 -0.141539 13 1 0 -0.905758 -1.045741 -2.094489 14 1 0 -0.905731 1.043657 -2.095541 15 16 0 -2.016095 0.000311 0.706464 16 8 0 -1.679129 0.001568 2.069702 17 8 0 -3.157830 -0.000409 -0.114102 18 1 0 -0.105381 -2.552190 -1.523482 19 1 0 -0.105587 2.550660 -1.525668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488348 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468839 2.874999 2.438247 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487013 1.343825 2.441512 3.674664 4.218306 9 H 3.499611 2.187606 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184300 11 H 3.470580 3.962764 3.393857 2.184299 1.089245 12 H 2.187605 3.499611 3.923252 3.441887 2.129691 13 H 2.144825 2.776694 4.225253 4.923109 4.603263 14 H 2.776692 2.144824 3.454468 4.603261 4.923106 15 S 3.348208 3.348089 4.262441 4.944958 4.945084 16 O 3.948212 3.947854 4.448086 4.862625 4.862973 17 O 4.134726 4.134746 5.266922 6.105720 6.105744 18 H 2.137301 3.487531 4.664301 4.877787 4.043679 19 H 3.487530 2.137301 2.701669 4.043678 4.877787 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781149 2.942437 0.000000 9 H 3.923252 4.659304 2.637717 0.000000 10 H 3.393857 5.305312 4.573116 2.493002 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458147 12 H 1.090265 2.637715 4.659304 5.013384 4.305659 13 H 3.454469 1.081269 2.705008 4.930036 6.007131 14 H 4.225250 2.705007 1.081268 3.718909 5.563231 15 S 4.262702 3.286852 3.286719 4.727513 5.827080 16 O 4.448796 4.189381 4.188825 4.898175 5.578015 17 O 5.266959 3.675755 3.675894 5.646266 7.035847 18 H 2.701669 1.080261 4.022659 5.614500 5.936840 19 H 4.664301 4.022659 1.080261 2.437224 4.764715 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563233 3.718908 0.000000 14 H 6.007127 4.930032 2.089399 0.000000 15 S 5.827274 4.727945 3.189422 3.189468 0.000000 16 O 5.578545 4.899336 4.362963 4.362722 1.404268 17 O 7.035894 5.646339 3.175922 3.176180 1.406018 18 H 4.764716 2.437223 1.798900 3.727993 3.890854 19 H 5.936840 5.614500 3.727994 1.798901 3.890596 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 4.680741 4.220827 0.000000 19 H 4.679807 4.220979 5.102851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351952 0.6015649 0.5911365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8092629994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.120339993846E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=5.78D-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=3.01D-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 0.000207093 -0.000005184 -0.000271060 2 6 0.000207031 0.000004852 -0.000271027 3 6 0.000096648 -0.000007925 -0.000102368 4 6 -0.000025948 0.000005007 0.000055318 5 6 -0.000025878 -0.000004970 0.000055300 6 6 0.000096788 0.000007792 -0.000102407 7 6 0.000313340 0.000007636 -0.000414172 8 6 0.000313205 -0.000008120 -0.000414073 9 1 0.000008610 -0.000000838 -0.000009894 10 1 -0.000013112 -0.000001156 0.000013295 11 1 -0.000013101 0.000001168 0.000013292 12 1 0.000008631 0.000000826 -0.000009900 13 1 0.000033965 0.000000547 -0.000042565 14 1 0.000033956 -0.000000597 -0.000042556 15 16 -0.000542190 -0.000000409 0.000930409 16 8 -0.000739548 0.000000775 0.000548175 17 8 -0.000012864 0.000000637 0.000138067 18 1 0.000026697 0.000000591 -0.000036923 19 1 0.000026676 -0.000000632 -0.000036909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930409 RMS 0.000223875 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 = 0.005290449 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52630 # 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 0.841953 -0.744618 -0.887448 2 6 0 0.841871 0.743708 -0.888055 3 6 0 1.917328 1.416432 -0.139078 4 6 0 2.870677 0.729382 0.518709 5 6 0 2.870802 -0.728919 0.519239 6 6 0 1.917553 -1.416612 -0.138022 7 6 0 -0.088070 -1.471919 -1.529233 8 6 0 -0.088165 1.470382 -1.530532 9 1 0 1.903920 2.506588 -0.146483 10 1 0 3.665712 1.229567 1.070231 11 1 0 3.665940 -1.228566 1.071102 12 1 0 1.904333 -2.506774 -0.144636 13 1 0 -0.895873 -1.045362 -2.107699 14 1 0 -0.895849 1.043262 -2.108748 15 16 0 -2.021363 0.000307 0.715474 16 8 0 -1.693555 0.001585 2.080978 17 8 0 -3.158329 -0.000396 -0.111683 18 1 0 -0.097168 -2.552099 -1.534940 19 1 0 -0.097380 2.550557 -1.537122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468854 1.346698 0.000000 5 C 2.468854 2.875008 2.438243 1.458301 0.000000 6 C 1.473136 2.527177 2.833045 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674671 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134056 1.089240 2.184294 11 H 3.470594 3.962767 3.393847 2.184294 1.089240 12 H 2.187605 3.499591 3.923232 3.441882 2.129686 13 H 2.144644 2.776339 4.224926 4.922868 4.603127 14 H 2.776336 2.144643 3.454391 4.603125 4.922865 15 S 3.364945 3.364827 4.271880 4.949982 4.950107 16 O 3.974566 3.974203 4.468660 4.878789 4.879142 17 O 4.142214 4.142227 5.269767 6.105643 6.105672 18 H 2.137331 3.487492 4.664318 4.877878 4.043820 19 H 3.487492 2.137331 2.701816 4.043820 4.877877 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659242 2.637748 0.000000 10 H 3.393847 5.305292 4.573134 2.493008 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637746 4.659241 5.013362 4.305648 13 H 3.454391 1.081258 2.704530 4.929660 6.006879 14 H 4.224923 2.704530 1.081258 3.718939 5.563134 15 S 4.272139 3.308139 3.308009 4.736271 5.829216 16 O 4.469379 4.216921 4.216355 4.917159 5.590286 17 O 5.269814 3.687996 3.688120 5.649119 7.034008 18 H 2.701816 1.080234 4.022494 5.614488 5.936934 19 H 4.664318 4.022494 1.080234 2.437419 4.764889 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563135 3.718938 0.000000 14 H 6.006876 4.929657 2.088624 0.000000 15 S 5.829409 4.736701 3.214103 3.214151 0.000000 16 O 5.590823 4.918336 4.390605 4.390357 1.404301 17 O 7.034062 5.649209 3.192920 3.193165 1.406016 18 H 4.764890 2.437418 1.798955 3.727435 3.909177 19 H 5.936933 5.614487 3.727436 1.798957 3.908922 16 17 18 19 16 O 0.000000 17 O 2.636917 0.000000 18 H 4.705807 4.231732 0.000000 19 H 4.704857 4.231860 5.102657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264312 0.5998567 0.5881786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5240256936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.121328567644E-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=6.43D-03 Max=1.28D-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 0.000199978 -0.000005120 -0.000260355 2 6 0.000199917 0.000004803 -0.000260315 3 6 0.000093693 -0.000007720 -0.000099241 4 6 -0.000023519 0.000004856 0.000049898 5 6 -0.000023453 -0.000004825 0.000049882 6 6 0.000093832 0.000007591 -0.000099288 7 6 0.000302461 0.000007373 -0.000396589 8 6 0.000302326 -0.000007832 -0.000396488 9 1 0.000008311 -0.000000814 -0.000009527 10 1 -0.000012474 -0.000001122 0.000012328 11 1 -0.000012465 0.000001132 0.000012328 12 1 0.000008332 0.000000803 -0.000009532 13 1 0.000032974 0.000000452 -0.000040747 14 1 0.000032967 -0.000000499 -0.000040738 15 16 -0.000525729 -0.000000500 0.000900772 16 8 -0.000722234 0.000000805 0.000526895 17 8 -0.000006337 0.000000658 0.000131169 18 1 0.000025721 0.000000554 -0.000035233 19 1 0.000025700 -0.000000594 -0.000035218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900772 RMS 0.000216474 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 = 0.005490238 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.77059 # 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 0.847381 -0.744611 -0.894469 2 6 0 0.847297 0.743693 -0.895075 3 6 0 1.919777 1.416421 -0.141829 4 6 0 2.870236 0.729383 0.520138 5 6 0 2.870363 -0.728920 0.520668 6 6 0 1.920006 -1.416605 -0.140774 7 6 0 -0.079998 -1.471860 -1.540079 8 6 0 -0.080096 1.470311 -1.541375 9 1 0 1.906587 2.506574 -0.149573 10 1 0 3.662951 1.229562 1.074987 11 1 0 3.663181 -1.228557 1.075857 12 1 0 1.907007 -2.506765 -0.147728 13 1 0 -0.885970 -1.045006 -2.120856 14 1 0 -0.885949 1.042891 -2.121901 15 16 0 -2.026645 0.000301 0.724503 16 8 0 -1.708141 0.001602 2.092243 17 8 0 -3.158725 -0.000383 -0.109330 18 1 0 -0.088974 -2.552014 -1.546266 19 1 0 -0.089193 2.550458 -1.548443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781055 4.218276 3.674679 8 C 2.486882 1.343777 2.441542 3.674680 4.218276 9 H 3.499570 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187605 3.499570 3.923212 3.441876 2.129680 13 H 2.144474 2.776004 4.224617 4.922641 4.602999 14 H 2.776002 2.144473 3.454318 4.602998 4.922639 15 S 3.381714 3.381598 4.281375 4.955075 4.955199 16 O 4.000997 4.000629 4.489385 4.895172 4.895530 17 O 4.149603 4.149609 5.272531 6.105503 6.105536 18 H 2.137359 3.487453 4.664333 4.877962 4.043953 19 H 3.487453 2.137359 2.701955 4.043953 4.877962 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923212 4.659181 2.637777 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637775 4.659181 5.013339 4.305637 13 H 3.454318 1.081248 2.704081 4.929306 6.006643 14 H 4.224615 2.704080 1.081248 3.718966 5.563042 15 S 4.281633 3.329418 3.329292 4.745074 5.831417 16 O 4.490114 4.244492 4.243916 4.936282 5.602796 17 O 5.272588 3.700115 3.700223 5.651889 7.032115 18 H 2.701955 1.080208 4.022338 5.614475 5.937021 19 H 4.664332 4.022338 1.080208 2.437601 4.765053 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563043 3.718965 0.000000 14 H 6.006640 4.929303 2.087898 0.000000 15 S 5.831609 4.745501 3.238807 3.238857 0.000000 16 O 5.603341 4.937476 4.418321 4.418065 1.404337 17 O 7.032176 5.651997 3.209812 3.210043 1.406017 18 H 4.765053 2.437601 1.799008 3.726911 3.927501 19 H 5.937021 5.614474 3.726912 1.799009 3.927252 16 17 18 19 16 O 0.000000 17 O 2.636499 0.000000 18 H 4.730899 4.242520 0.000000 19 H 4.729932 4.242625 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): 1.5178506 0.5981238 0.5852302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2408942045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.122282939058E-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=6.44D-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 0.000193058 -0.000005048 -0.000250038 2 6 0.000192995 0.000004744 -0.000249995 3 6 0.000090861 -0.000007520 -0.000096287 4 6 -0.000021335 0.000004687 0.000044913 5 6 -0.000021274 -0.000004664 0.000044893 6 6 0.000090997 0.000007397 -0.000096335 7 6 0.000291749 0.000007151 -0.000379622 8 6 0.000291616 -0.000007587 -0.000379518 9 1 0.000008029 -0.000000793 -0.000009187 10 1 -0.000011886 -0.000001089 0.000011431 11 1 -0.000011876 0.000001098 0.000011428 12 1 0.000008049 0.000000782 -0.000009192 13 1 0.000031972 0.000000370 -0.000038971 14 1 0.000031962 -0.000000414 -0.000038959 15 16 -0.000509330 -0.000000591 0.000871908 16 8 -0.000705166 0.000000835 0.000506016 17 8 0.000000050 0.000000679 0.000124755 18 1 0.000024774 0.000000523 -0.000033628 19 1 0.000024754 -0.000000560 -0.000033614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871908 RMS 0.000209264 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 = 0.005715517 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01488 # 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 0.852812 -0.744603 -0.901453 2 6 0 0.852726 0.743677 -0.902057 3 6 0 1.922241 1.416410 -0.144595 4 6 0 2.869834 0.729385 0.521480 5 6 0 2.869963 -0.728921 0.522009 6 6 0 1.922473 -1.416597 -0.143542 7 6 0 -0.071937 -1.471804 -1.550835 8 6 0 -0.072039 1.470243 -1.552128 9 1 0 1.909262 2.506561 -0.152662 10 1 0 3.660246 1.229558 1.079599 11 1 0 3.660480 -1.228548 1.080468 12 1 0 1.909688 -2.506755 -0.150819 13 1 0 -0.876059 -1.044670 -2.133949 14 1 0 -0.876041 1.042540 -2.134991 15 16 0 -2.031937 0.000294 0.733548 16 8 0 -1.722887 0.001621 2.103496 17 8 0 -3.159014 -0.000368 -0.107041 18 1 0 -0.080801 -2.551931 -1.557464 19 1 0 -0.081026 2.550363 -1.559636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468883 1.346697 0.000000 5 C 2.468883 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218263 9 H 3.499548 2.187606 1.090257 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 2.187605 3.499548 3.923190 3.441870 2.129676 13 H 2.144315 2.775688 4.224326 4.922427 4.602879 14 H 2.775686 2.144314 3.454249 4.602878 4.922425 15 S 3.398511 3.398397 4.290925 4.960232 4.960355 16 O 4.027505 4.027131 4.510266 4.911771 4.912134 17 O 4.156889 4.156887 5.275208 6.105291 6.105330 18 H 2.137386 3.487415 4.664344 4.878042 4.044080 19 H 3.487415 2.137386 2.702086 4.044079 4.878041 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 3.923191 4.659123 2.637805 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 2.637803 4.659122 5.013316 4.305626 13 H 3.454249 1.081239 2.703655 4.928971 6.006419 14 H 4.224324 2.703655 1.081239 3.718991 5.562955 15 S 4.291180 3.350684 3.350562 4.753923 5.833677 16 O 4.511006 4.272090 4.271503 4.955550 5.615542 17 O 5.275277 3.712104 3.712195 5.654573 7.030159 18 H 2.702086 1.080184 4.022187 5.614460 5.937103 19 H 4.664344 4.022187 1.080184 2.437774 4.765208 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562956 3.718990 0.000000 14 H 6.006417 4.928968 2.087211 0.000000 15 S 5.833867 4.754346 3.263517 3.263570 0.000000 16 O 5.616097 4.956762 4.446097 4.445833 1.404375 17 O 7.030227 5.654700 3.226578 3.226795 1.406021 18 H 4.765208 2.437773 1.799057 3.726415 3.945823 19 H 5.937103 5.614459 3.726416 1.799058 3.945580 16 17 18 19 16 O 0.000000 17 O 2.636083 0.000000 18 H 4.756018 4.253187 0.000000 19 H 4.755032 4.253266 5.102295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094528 0.5963673 0.5822923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9599426328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.123203899782E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.25D-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=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186249 -0.000004954 -0.000240003 2 6 0.000186186 0.000004663 -0.000239960 3 6 0.000088109 -0.000007330 -0.000093426 4 6 -0.000019342 0.000004545 0.000040268 5 6 -0.000019282 -0.000004526 0.000040248 6 6 0.000088240 0.000007211 -0.000093479 7 6 0.000281116 0.000006937 -0.000363090 8 6 0.000280981 -0.000007352 -0.000362980 9 1 0.000007760 -0.000000772 -0.000008871 10 1 -0.000011330 -0.000001061 0.000010582 11 1 -0.000011321 0.000001070 0.000010580 12 1 0.000007779 0.000000762 -0.000008876 13 1 0.000030945 0.000000301 -0.000037223 14 1 0.000030937 -0.000000343 -0.000037214 15 16 -0.000492838 -0.000000682 0.000843497 16 8 -0.000688154 0.000000866 0.000485445 17 8 0.000006319 0.000000700 0.000118645 18 1 0.000023834 0.000000498 -0.000032079 19 1 0.000023814 -0.000000533 -0.000032064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843497 RMS 0.000202170 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 = 0.005960071 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25917 # 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 0.858245 -0.744595 -0.908400 2 6 0 0.858157 0.743660 -0.909004 3 6 0 1.924718 1.416399 -0.147378 4 6 0 2.869469 0.729386 0.522735 5 6 0 2.869600 -0.728922 0.523264 6 6 0 1.924955 -1.416589 -0.146326 7 6 0 -0.063890 -1.471750 -1.561500 8 6 0 -0.063996 1.470176 -1.562790 9 1 0 1.911946 2.506547 -0.155756 10 1 0 3.657595 1.229554 1.084072 11 1 0 3.657832 -1.228540 1.084941 12 1 0 1.912379 -2.506745 -0.153915 13 1 0 -0.866150 -1.044351 -2.146967 14 1 0 -0.866135 1.042207 -2.148004 15 16 0 -2.037235 0.000285 0.742611 16 8 0 -1.737799 0.001641 2.114734 17 8 0 -3.159188 -0.000353 -0.104817 18 1 0 -0.072652 -2.551852 -1.568538 19 1 0 -0.072884 2.550271 -1.570705 --------------------------------------------------------------------- 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 2.468897 1.346696 0.000000 5 C 2.468897 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486758 3.780966 4.218250 3.674697 8 C 2.486758 1.343737 2.441571 3.674697 4.218250 9 H 3.499526 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184278 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187605 3.499525 3.923169 3.441863 2.129671 13 H 2.144164 2.775387 4.224049 4.922225 4.602766 14 H 2.775386 2.144163 3.454184 4.602764 4.922223 15 S 3.415332 3.415221 4.300527 4.965448 4.965570 16 O 4.054091 4.053711 4.531305 4.928589 4.928958 17 O 4.164062 4.164052 5.277793 6.105001 6.105045 18 H 2.137412 3.487376 4.664354 4.878117 4.044200 19 H 3.487376 2.137412 2.702210 4.044200 4.878116 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780967 2.941926 0.000000 9 H 3.923169 4.659065 2.637832 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637830 4.659065 5.013292 4.305615 13 H 3.454184 1.081231 2.703250 4.928652 6.006207 14 H 4.224047 2.703250 1.081231 3.719016 5.562873 15 S 4.300778 3.371929 3.371813 4.762818 5.835991 16 O 4.532057 4.299715 4.299115 4.974969 5.628527 17 O 5.277874 3.723950 3.724023 5.657167 7.028133 18 H 2.702210 1.080161 4.022041 5.614444 5.937181 19 H 4.664354 4.022041 1.080161 2.437938 4.765355 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562874 3.719015 0.000000 14 H 6.006205 4.928650 2.086558 0.000000 15 S 5.836180 4.763235 3.288217 3.288272 0.000000 16 O 5.629090 4.976201 4.473921 4.473647 1.404416 17 O 7.028210 5.657314 3.243198 3.243399 1.406027 18 H 4.765356 2.437938 1.799104 3.725943 3.964139 19 H 5.937180 5.614443 3.725944 1.799105 3.963904 16 17 18 19 16 O 0.000000 17 O 2.635670 0.000000 18 H 4.781164 4.263722 0.000000 19 H 4.780158 4.263775 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): 1.5012374 0.5945879 0.5793660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6812408952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.124091927595E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=1.71D-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=2.74D-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 0.000179471 -0.000004879 -0.000230150 2 6 0.000179418 0.000004601 -0.000230111 3 6 0.000085397 -0.000007152 -0.000090615 4 6 -0.000017481 0.000004434 0.000035883 5 6 -0.000017425 -0.000004419 0.000035864 6 6 0.000085528 0.000007037 -0.000090674 7 6 0.000270482 0.000006743 -0.000346850 8 6 0.000270339 -0.000007134 -0.000346727 9 1 0.000007503 -0.000000753 -0.000008567 10 1 -0.000010800 -0.000001032 0.000009774 11 1 -0.000010790 0.000001040 0.000009772 12 1 0.000007523 0.000000743 -0.000008575 13 1 0.000029895 0.000000241 -0.000035500 14 1 0.000029885 -0.000000282 -0.000035489 15 16 -0.000476237 -0.000000778 0.000815369 16 8 -0.000671058 0.000000900 0.000464990 17 8 0.000012581 0.000000724 0.000112730 18 1 0.000022895 0.000000477 -0.000030570 19 1 0.000022875 -0.000000511 -0.000030555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815369 RMS 0.000195140 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 = 0.006240015 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.50346 # 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 0.863679 -0.744586 -0.915311 2 6 0 0.863589 0.743644 -0.915913 3 6 0 1.927212 1.416387 -0.150180 4 6 0 2.869141 0.729387 0.523905 5 6 0 2.869274 -0.728922 0.524433 6 6 0 1.927452 -1.416581 -0.149130 7 6 0 -0.055863 -1.471696 -1.572070 8 6 0 -0.055973 1.470110 -1.573356 9 1 0 1.914642 2.506533 -0.158859 10 1 0 3.654999 1.229549 1.088409 11 1 0 3.655240 -1.228532 1.089276 12 1 0 1.915081 -2.506735 -0.157021 13 1 0 -0.856250 -1.044047 -2.159898 14 1 0 -0.856239 1.041888 -2.160931 15 16 0 -2.042537 0.000276 0.751692 16 8 0 -1.752882 0.001663 2.125957 17 8 0 -3.159238 -0.000336 -0.102661 18 1 0 -0.064531 -2.551775 -1.579487 19 1 0 -0.064770 2.550182 -1.581648 --------------------------------------------------------------------- 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 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486698 3.780924 4.218238 3.674706 8 C 2.486698 1.343718 2.441585 3.674707 4.218238 9 H 3.499503 2.187606 1.090253 2.129667 3.441857 10 H 3.962774 3.470646 2.134071 1.089220 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187605 3.499502 3.923147 3.441857 2.129667 13 H 2.144022 2.775100 4.223785 4.922033 4.602659 14 H 2.775099 2.144021 3.454123 4.602658 4.922031 15 S 3.432173 3.432065 4.310180 4.970722 4.970842 16 O 4.080759 4.080371 4.552509 4.945629 4.946005 17 O 4.171111 4.171093 5.280278 6.104624 6.104674 18 H 2.137436 3.487337 4.664362 4.878188 4.044316 19 H 3.487337 2.137436 2.702329 4.044315 4.878188 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780924 2.941807 0.000000 9 H 3.923147 4.659008 2.637858 0.000000 10 H 3.393808 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305222 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305605 13 H 3.454123 1.081224 2.702862 4.928348 6.006006 14 H 4.223784 2.702862 1.081223 3.719039 5.562795 15 S 4.310427 3.393147 3.393037 4.771760 5.838357 16 O 4.553273 4.327363 4.326749 4.994545 5.641754 17 O 5.280372 3.735639 3.735694 5.659664 7.026030 18 H 2.702330 1.080139 4.021899 5.614427 5.937255 19 H 4.664361 4.021899 1.080139 2.438095 4.765497 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562796 3.719039 0.000000 14 H 6.006004 4.928346 2.085935 0.000000 15 S 5.838543 4.772170 3.312890 3.312949 0.000000 16 O 5.642328 4.995799 4.501779 4.501494 1.404460 17 O 7.026114 5.659833 3.259649 3.259833 1.406037 18 H 4.765498 2.438095 1.799149 3.725492 3.982445 19 H 5.937254 5.614426 3.725492 1.799150 3.982218 16 17 18 19 16 O 0.000000 17 O 2.635257 0.000000 18 H 4.806339 4.274116 0.000000 19 H 4.805310 4.274140 5.101957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932045 0.5927862 0.5764519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4048607618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.124947264283E-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=6.46D-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=3.08D-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 0.000172692 -0.000004773 -0.000220391 2 6 0.000172641 0.000004508 -0.000220353 3 6 0.000082697 -0.000006972 -0.000087826 4 6 -0.000015708 0.000004315 0.000031716 5 6 -0.000015648 -0.000004304 0.000031690 6 6 0.000082826 0.000006860 -0.000087888 7 6 0.000259776 0.000006540 -0.000330799 8 6 0.000259618 -0.000006912 -0.000330656 9 1 0.000007252 -0.000000734 -0.000008279 10 1 -0.000010281 -0.000001005 0.000008996 11 1 -0.000010271 0.000001013 0.000008993 12 1 0.000007274 0.000000725 -0.000008288 13 1 0.000028811 0.000000191 -0.000033788 14 1 0.000028802 -0.000000230 -0.000033778 15 16 -0.000459495 -0.000000874 0.000787362 16 8 -0.000653770 0.000000933 0.000444548 17 8 0.000018881 0.000000750 0.000106930 18 1 0.000021963 0.000000458 -0.000029105 19 1 0.000021940 -0.000000489 -0.000029086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787362 RMS 0.000188132 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 = 0.006550152 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74776 # 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 0.869112 -0.744578 -0.922184 2 6 0 0.869019 0.743627 -0.922785 3 6 0 1.929721 1.416376 -0.153003 4 6 0 2.868852 0.729388 0.524989 5 6 0 2.868987 -0.728922 0.525515 6 6 0 1.929966 -1.416573 -0.151955 7 6 0 -0.047859 -1.471644 -1.582543 8 6 0 -0.047974 1.470046 -1.583824 9 1 0 1.917351 2.506519 -0.161975 10 1 0 3.652460 1.229545 1.092607 11 1 0 3.652704 -1.228523 1.093473 12 1 0 1.917798 -2.506725 -0.160141 13 1 0 -0.846370 -1.043755 -2.172731 14 1 0 -0.846363 1.041582 -2.173758 15 16 0 -2.047841 0.000264 0.760791 16 8 0 -1.768141 0.001687 2.137165 17 8 0 -3.159154 -0.000318 -0.100578 18 1 0 -0.056442 -2.551700 -1.590314 19 1 0 -0.056689 2.550094 -1.592467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488205 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468923 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218227 9 H 3.499479 2.187606 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184266 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143887 2.774826 4.223533 4.921850 4.602557 14 H 2.774825 2.143886 3.454065 4.602557 4.921848 15 S 3.449030 3.448926 4.319883 4.976052 4.976170 16 O 4.107509 4.107114 4.573883 4.962899 4.963282 17 O 4.178024 4.177997 5.282653 6.104151 6.104207 18 H 2.137460 3.487298 4.664368 4.878257 4.044427 19 H 3.487298 2.137460 2.702444 4.044426 4.878256 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 2.637884 0.000000 10 H 3.393798 5.305205 4.573219 2.493038 0.000000 11 H 2.134076 4.573219 5.305206 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013244 4.305594 13 H 3.454066 1.081217 2.702488 4.928056 6.005814 14 H 4.223531 2.702489 1.081217 3.719063 5.562722 15 S 4.320125 3.414331 3.414227 4.780748 5.840776 16 O 4.574661 4.355032 4.354402 5.014288 5.655233 17 O 5.282761 3.747156 3.747190 5.662058 7.023841 18 H 2.702444 1.080118 4.021759 5.614408 5.937325 19 H 4.664368 4.021760 1.080118 2.438245 4.765633 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562723 3.719062 0.000000 14 H 6.005812 4.928054 2.085337 0.000000 15 S 5.840959 4.781150 3.337523 3.337585 0.000000 16 O 5.655817 5.015565 4.529659 4.529362 1.404506 17 O 7.023934 5.662249 3.275904 3.276070 1.406049 18 H 4.765634 2.438245 1.799192 3.725057 4.000736 19 H 5.937324 5.614408 3.725058 1.799193 4.000518 16 17 18 19 16 O 0.000000 17 O 2.634846 0.000000 18 H 4.831542 4.284354 0.000000 19 H 4.830487 4.284347 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): 1.4853543 0.5909628 0.5735510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1308754429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.125769984884E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 0.000165857 -0.000004676 -0.000210679 2 6 0.000165795 0.000004423 -0.000210620 3 6 0.000080013 -0.000006791 -0.000085056 4 6 -0.000013984 0.000004205 0.000027724 5 6 -0.000013926 -0.000004198 0.000027695 6 6 0.000080144 0.000006684 -0.000085121 7 6 0.000248973 0.000006340 -0.000314872 8 6 0.000248812 -0.000006692 -0.000314725 9 1 0.000007002 -0.000000716 -0.000007989 10 1 -0.000009768 -0.000000978 0.000008244 11 1 -0.000009759 0.000000984 0.000008241 12 1 0.000007021 0.000000706 -0.000007997 13 1 0.000027698 0.000000146 -0.000032090 14 1 0.000027687 -0.000000181 -0.000032077 15 16 -0.000442587 -0.000000976 0.000759344 16 8 -0.000636233 0.000000971 0.000424042 17 8 0.000025240 0.000000777 0.000101216 18 1 0.000021019 0.000000441 -0.000027649 19 1 0.000020996 -0.000000471 -0.000027630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759344 RMS 0.000181120 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 = 0.006901027 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.99205 # 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 0.874540 -0.744569 -0.929019 2 6 0 0.874445 0.743610 -0.929617 3 6 0 1.932248 1.416364 -0.155848 4 6 0 2.868604 0.729389 0.525984 5 6 0 2.868741 -0.728922 0.526510 6 6 0 1.932497 -1.416566 -0.154802 7 6 0 -0.039883 -1.471592 -1.592914 8 6 0 -0.040004 1.469982 -1.594190 9 1 0 1.920075 2.506505 -0.165106 10 1 0 3.649980 1.229541 1.096664 11 1 0 3.650227 -1.228515 1.097529 12 1 0 1.920530 -2.506714 -0.163276 13 1 0 -0.836521 -1.043475 -2.185453 14 1 0 -0.836518 1.041287 -2.186475 15 16 0 -2.053144 0.000251 0.769910 16 8 0 -1.783587 0.001713 2.148356 17 8 0 -3.158925 -0.000298 -0.098573 18 1 0 -0.048388 -2.551626 -1.601015 19 1 0 -0.048644 2.550009 -1.603160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488179 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 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218215 3.674726 8 C 2.486580 1.343685 2.441614 3.674726 4.218215 9 H 3.499455 2.187605 1.090248 2.129660 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187604 3.499454 3.923103 3.441844 2.129660 13 H 2.143759 2.774563 4.223291 4.921675 4.602461 14 H 2.774563 2.143759 3.454012 4.602461 4.921674 15 S 3.465898 3.465798 4.329637 4.981439 4.981555 16 O 4.134345 4.133940 4.595435 4.980409 4.980800 17 O 4.184785 4.184748 5.284909 6.103574 6.103637 18 H 2.137483 3.487259 4.664373 4.878322 4.044534 19 H 3.487259 2.137483 2.702553 4.044533 4.878321 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780840 2.941574 0.000000 9 H 3.923104 4.658897 2.637910 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090247 2.637909 4.658897 5.013220 4.305584 13 H 3.454012 1.081211 2.702128 4.927776 6.005629 14 H 4.223290 2.702129 1.081211 3.719086 5.562653 15 S 4.329872 3.435473 3.435377 4.789784 5.843248 16 O 4.596230 4.382719 4.382071 5.034203 5.668974 17 O 5.285031 3.758481 3.758493 5.664339 7.021559 18 H 2.702554 1.080098 4.021622 5.614390 5.937392 19 H 4.664372 4.021623 1.080099 2.438390 4.765764 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562654 3.719086 0.000000 14 H 6.005628 4.927775 2.084762 0.000000 15 S 5.843427 4.790177 3.362099 3.362165 0.000000 16 O 5.669571 5.035506 4.557549 4.557238 1.404555 17 O 7.021662 5.664554 3.291937 3.292083 1.406064 18 H 4.765765 2.438390 1.799234 3.724639 4.019006 19 H 5.937391 5.614389 3.724639 1.799234 4.018799 16 17 18 19 16 O 0.000000 17 O 2.634435 0.000000 18 H 4.856772 4.294421 0.000000 19 H 4.855689 4.294380 5.101635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776878 0.5891182 0.5706640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8593599444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.126560058453E-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=6.48D-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=5.48D-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=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158951 -0.000004567 -0.000200970 2 6 0.000158882 0.000004325 -0.000200898 3 6 0.000077319 -0.000006605 -0.000082270 4 6 -0.000012280 0.000004091 0.000023879 5 6 -0.000012221 -0.000004089 0.000023847 6 6 0.000077445 0.000006503 -0.000082335 7 6 0.000238045 0.000006133 -0.000299020 8 6 0.000237883 -0.000006463 -0.000298872 9 1 0.000006755 -0.000000697 -0.000007704 10 1 -0.000009254 -0.000000952 0.000007511 11 1 -0.000009247 0.000000956 0.000007508 12 1 0.000006772 0.000000688 -0.000007711 13 1 0.000026554 0.000000104 -0.000030399 14 1 0.000026543 -0.000000136 -0.000030385 15 16 -0.000425545 -0.000001085 0.000731260 16 8 -0.000618391 0.000001013 0.000403414 17 8 0.000031674 0.000000810 0.000095549 18 1 0.000020068 0.000000424 -0.000026212 19 1 0.000020046 -0.000000453 -0.000026192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731260 RMS 0.000174089 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 = 0.007298147 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23634 # 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 0.879963 -0.744559 -0.935811 2 6 0 0.879865 0.743593 -0.936407 3 6 0 1.934793 1.416353 -0.158718 4 6 0 2.868399 0.729389 0.526889 5 6 0 2.868538 -0.728922 0.527413 6 6 0 1.935046 -1.416558 -0.157674 7 6 0 -0.031942 -1.471540 -1.603178 8 6 0 -0.032068 1.469919 -1.604448 9 1 0 1.922817 2.506491 -0.168256 10 1 0 3.647566 1.229536 1.100576 11 1 0 3.647816 -1.228507 1.101439 12 1 0 1.923278 -2.506704 -0.166429 13 1 0 -0.826711 -1.043205 -2.198054 14 1 0 -0.826714 1.041003 -2.199069 15 16 0 -2.058444 0.000236 0.779050 16 8 0 -1.799227 0.001740 2.159529 17 8 0 -3.158538 -0.000277 -0.096654 18 1 0 -0.040375 -2.551554 -1.611588 19 1 0 -0.040640 2.549925 -1.613725 --------------------------------------------------------------------- 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 2.875046 2.468948 1.346698 0.000000 5 C 2.468947 2.875046 2.438208 1.458312 0.000000 6 C 1.473187 2.527070 2.832911 2.438209 1.346698 7 C 1.343670 2.486522 3.780799 4.218205 3.674736 8 C 2.486522 1.343671 2.441628 3.674736 4.218205 9 H 3.499430 2.187605 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.143638 2.774311 4.223058 4.921508 4.602370 14 H 2.774311 2.143637 3.453961 4.602370 4.921507 15 S 3.482773 3.482677 4.339441 4.986886 4.986998 16 O 4.161268 4.160854 4.617175 4.998172 4.998570 17 O 4.191376 4.191328 5.287033 6.102883 6.102953 18 H 2.137505 3.487220 4.664376 4.878385 4.044637 19 H 3.487220 2.137505 2.702660 4.044636 4.878384 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923082 4.658843 2.637935 0.000000 10 H 3.393778 5.305175 4.573253 2.493051 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453961 1.081206 2.701780 4.927507 6.005453 14 H 4.223058 2.701781 1.081206 3.719110 5.562588 15 S 4.339669 3.456565 3.456477 4.798869 5.845777 16 O 4.617986 4.410421 4.409753 5.054302 5.682994 17 O 5.287171 3.769593 3.769580 5.666496 7.019177 18 H 2.702660 1.080080 4.021488 5.614370 5.937456 19 H 4.664376 4.021488 1.080080 2.438530 4.765891 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562588 3.719109 0.000000 14 H 6.005452 4.927505 2.084208 0.000000 15 S 5.845952 4.799250 3.386603 3.386673 0.000000 16 O 5.683603 5.055633 4.585436 4.585109 1.404606 17 O 7.019290 5.666737 3.307717 3.307842 1.406081 18 H 4.765892 2.438531 1.799273 3.724235 4.037250 19 H 5.937455 5.614369 3.724235 1.799274 4.037056 16 17 18 19 16 O 0.000000 17 O 2.634026 0.000000 18 H 4.882028 4.304298 0.000000 19 H 4.880913 4.304221 5.101480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702062 0.5872527 0.5677917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5903938558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.127317400644E-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= 26 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151972 -0.000004445 -0.000191253 2 6 0.000151919 0.000004214 -0.000191198 3 6 0.000074585 -0.000006414 -0.000079418 4 6 -0.000010553 0.000003972 0.000020140 5 6 -0.000010503 -0.000003973 0.000020110 6 6 0.000074711 0.000006314 -0.000079489 7 6 0.000226979 0.000005913 -0.000283215 8 6 0.000226798 -0.000006224 -0.000283039 9 1 0.000006508 -0.000000677 -0.000007423 10 1 -0.000008739 -0.000000922 0.000006797 11 1 -0.000008728 0.000000928 0.000006792 12 1 0.000006530 0.000000669 -0.000007434 13 1 0.000025382 0.000000067 -0.000028719 14 1 0.000025367 -0.000000100 -0.000028703 15 16 -0.000408421 -0.000001191 0.000703081 16 8 -0.000600217 0.000001055 0.000382641 17 8 0.000038195 0.000000839 0.000089915 18 1 0.000019121 0.000000409 -0.000024803 19 1 0.000019095 -0.000000434 -0.000024781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703081 RMS 0.000167033 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 = 0.007749174 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.48063 # 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 0.885376 -0.744550 -0.942558 2 6 0 0.885275 0.743575 -0.943152 3 6 0 1.937358 1.416341 -0.161613 4 6 0 2.868242 0.729389 0.527698 5 6 0 2.868383 -0.728922 0.528221 6 6 0 1.937615 -1.416550 -0.160572 7 6 0 -0.024042 -1.471490 -1.613328 8 6 0 -0.024174 1.469857 -1.614592 9 1 0 1.925576 2.506477 -0.171424 10 1 0 3.645224 1.229532 1.104335 11 1 0 3.645478 -1.228499 1.105197 12 1 0 1.926046 -2.506694 -0.169602 13 1 0 -0.816954 -1.042944 -2.210518 14 1 0 -0.816962 1.040728 -2.211526 15 16 0 -2.063741 0.000219 0.788212 16 8 0 -1.815074 0.001771 2.170683 17 8 0 -3.157978 -0.000254 -0.094830 18 1 0 -0.032408 -2.551484 -1.622029 19 1 0 -0.032684 2.549843 -1.624155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488126 0.000000 3 C 2.527053 1.473193 0.000000 4 C 2.875049 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 1.346698 7 C 1.343657 2.486465 3.780758 4.218194 3.674747 8 C 2.486465 1.343657 2.441643 3.674747 4.218194 9 H 3.499406 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 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143522 2.774068 4.222834 4.921347 4.602283 14 H 2.774068 2.143522 3.453913 4.602283 4.921347 15 S 3.499648 3.499557 4.349295 4.992396 4.992504 16 O 4.188281 4.187855 4.639112 5.016201 5.016609 17 O 4.197777 4.197717 5.289013 6.102069 6.102146 18 H 2.137526 3.487181 4.664379 4.878445 4.044737 19 H 3.487181 2.137526 2.702762 4.044737 4.878444 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941347 0.000000 9 H 3.923060 4.658789 2.637961 0.000000 10 H 3.393769 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 3.453913 1.081202 2.701443 4.927247 6.005283 14 H 4.222834 2.701444 1.081201 3.719133 5.562525 15 S 4.349514 3.477599 3.477519 4.808002 5.848369 16 O 4.639942 4.438134 4.437443 5.074592 5.697310 17 O 5.289167 3.780466 3.780427 5.668517 7.016689 18 H 2.702763 1.080062 4.021356 5.614350 5.937518 19 H 4.664379 4.021356 1.080062 2.438666 4.766014 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562526 3.719133 0.000000 14 H 6.005283 4.927246 2.083672 0.000000 15 S 5.848539 4.808370 3.411019 3.411092 0.000000 16 O 5.697934 5.075954 4.613307 4.612962 1.404659 17 O 7.016813 5.668786 3.323211 3.323312 1.406100 18 H 4.766015 2.438666 1.799312 3.723845 4.055460 19 H 5.937517 5.614349 3.723844 1.799312 4.055279 16 17 18 19 16 O 0.000000 17 O 2.633619 0.000000 18 H 4.907308 4.313965 0.000000 19 H 4.906158 4.313849 5.101327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629115 0.5853667 0.5649348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3240640604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.128041915659E-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=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-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 0.000144910 -0.000004325 -0.000181524 2 6 0.000144840 0.000004105 -0.000181437 3 6 0.000071862 -0.000006213 -0.000076580 4 6 -0.000008821 0.000003852 0.000016537 5 6 -0.000008766 -0.000003858 0.000016503 6 6 0.000071989 0.000006118 -0.000076653 7 6 0.000215805 0.000005684 -0.000267474 8 6 0.000215621 -0.000005975 -0.000267301 9 1 0.000006261 -0.000000657 -0.000007136 10 1 -0.000008211 -0.000000893 0.000006100 11 1 -0.000008204 0.000000896 0.000006097 12 1 0.000006277 0.000000648 -0.000007143 13 1 0.000024180 0.000000033 -0.000027046 14 1 0.000024164 -0.000000060 -0.000027028 15 16 -0.000391234 -0.000001307 0.000674773 16 8 -0.000581736 0.000001101 0.000361705 17 8 0.000044779 0.000000876 0.000084363 18 1 0.000018154 0.000000392 -0.000023388 19 1 0.000018131 -0.000000417 -0.000023367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674773 RMS 0.000159958 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 = 0.008266278 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72492 # 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 0.890776 -0.744540 -0.949257 2 6 0 0.890673 0.743558 -0.949848 3 6 0 1.939944 1.416330 -0.164534 4 6 0 2.868138 0.729389 0.528407 5 6 0 2.868282 -0.728922 0.528929 6 6 0 1.940206 -1.416542 -0.163496 7 6 0 -0.016189 -1.471440 -1.623357 8 6 0 -0.016327 1.469796 -1.624613 9 1 0 1.928356 2.506463 -0.174615 10 1 0 3.642963 1.229527 1.107934 11 1 0 3.643220 -1.228492 1.108794 12 1 0 1.928833 -2.506684 -0.172798 13 1 0 -0.807259 -1.042692 -2.222833 14 1 0 -0.807275 1.040463 -2.223833 15 16 0 -2.069033 0.000199 0.797396 16 8 0 -1.831138 0.001804 2.181817 17 8 0 -3.157230 -0.000229 -0.093111 18 1 0 -0.024495 -2.551415 -1.632331 19 1 0 -0.024781 2.549763 -1.634446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488099 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468969 1.346699 0.000000 5 C 2.468969 2.875051 2.438198 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780719 4.218184 3.674757 8 C 2.486408 1.343644 2.441657 3.674757 4.218184 9 H 3.499381 2.187603 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089194 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089194 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143412 2.773833 4.222619 4.921193 4.602201 14 H 2.773834 2.143412 3.453867 4.602201 4.921193 15 S 3.516518 3.516433 4.359201 4.997973 4.998076 16 O 4.215385 4.214947 4.661256 5.034515 5.034933 17 O 4.203966 4.203895 5.290834 6.101122 6.101206 18 H 2.137547 3.487142 4.664381 4.878503 4.044834 19 H 3.487142 2.137547 2.702861 4.044833 4.878502 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780719 2.941236 0.000000 9 H 3.923039 4.658735 2.637985 0.000000 10 H 3.393759 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 3.453867 1.081198 2.701117 4.926996 6.005120 14 H 4.222619 2.701119 1.081198 3.719156 5.562466 15 S 4.359411 3.498562 3.498492 4.817186 5.851032 16 O 4.662106 4.465853 4.465137 5.095084 5.711944 17 O 5.291006 3.791075 3.791008 5.670390 7.014088 18 H 2.702862 1.080045 4.021226 5.614329 5.937577 19 H 4.664381 4.021227 1.080045 2.438796 4.766132 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562466 3.719156 0.000000 14 H 6.005120 4.926995 2.083155 0.000000 15 S 5.851195 4.817537 3.435328 3.435405 0.000000 16 O 5.712583 5.096480 4.641147 4.640783 1.404713 17 O 7.014223 5.670688 3.338384 3.338459 1.406121 18 H 4.766133 2.438797 1.799349 3.723467 4.073628 19 H 5.937576 5.614328 3.723467 1.799350 4.073463 16 17 18 19 16 O 0.000000 17 O 2.633215 0.000000 18 H 4.932608 4.323399 0.000000 19 H 4.931418 4.323241 5.101178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558063 0.5834603 0.5620941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0604611433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128733541889E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-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= 26 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-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 0.000137782 -0.000004185 -0.000171784 2 6 0.000137720 0.000003976 -0.000171708 3 6 0.000069110 -0.000005998 -0.000073675 4 6 -0.000007041 0.000003723 0.000013031 5 6 -0.000006989 -0.000003733 0.000012996 6 6 0.000069233 0.000005906 -0.000073751 7 6 0.000204520 0.000005443 -0.000251796 8 6 0.000204323 -0.000005713 -0.000251602 9 1 0.000006013 -0.000000635 -0.000006851 10 1 -0.000007676 -0.000000863 0.000005421 11 1 -0.000007667 0.000000865 0.000005416 12 1 0.000006031 0.000000627 -0.000006861 13 1 0.000022953 0.000000001 -0.000025385 14 1 0.000022937 -0.000000028 -0.000025367 15 16 -0.000374076 -0.000001425 0.000646389 16 8 -0.000562943 0.000001150 0.000340614 17 8 0.000051413 0.000000913 0.000078886 18 1 0.000017192 0.000000375 -0.000021998 19 1 0.000017165 -0.000000399 -0.000021974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646389 RMS 0.000152872 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 = 0.008858871 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96920 # 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 0.896159 -0.744531 -0.955902 2 6 0 0.896053 0.743541 -0.956491 3 6 0 1.942553 1.416318 -0.167483 4 6 0 2.868095 0.729389 0.529010 5 6 0 2.868241 -0.728922 0.529530 6 6 0 1.942819 -1.416535 -0.166448 7 6 0 -0.008391 -1.471391 -1.633256 8 6 0 -0.008537 1.469736 -1.634504 9 1 0 1.931157 2.506449 -0.177828 10 1 0 3.640793 1.229523 1.111362 11 1 0 3.641054 -1.228484 1.112221 12 1 0 1.931643 -2.506674 -0.176016 13 1 0 -0.797642 -1.042449 -2.234982 14 1 0 -0.797665 1.040206 -2.235973 15 16 0 -2.074318 0.000176 0.806605 16 8 0 -1.847433 0.001841 2.192929 17 8 0 -3.156276 -0.000201 -0.091507 18 1 0 -0.016641 -2.551348 -1.642488 19 1 0 -0.016939 2.549685 -1.644591 --------------------------------------------------------------------- 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 1.473202 2.527017 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499355 2.187602 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393748 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.143306 2.773608 4.222411 4.921045 4.602122 14 H 2.773609 2.143307 3.453824 4.602122 4.921045 15 S 3.533377 3.533298 4.369160 5.003624 5.003722 16 O 4.242583 4.242132 4.683619 5.053134 5.053562 17 O 4.209921 4.209836 5.292481 6.100032 6.100125 18 H 2.137567 3.487104 4.664382 4.878559 4.044928 19 H 3.487104 2.137567 2.702957 4.044927 4.878558 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923017 4.658683 2.638009 0.000000 10 H 3.393749 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090238 2.638009 4.658682 5.013123 4.305543 13 H 3.453824 1.081195 2.700802 4.926753 6.004963 14 H 4.222412 2.700804 1.081195 3.719179 5.562409 15 S 4.369358 3.519444 3.519385 4.826421 5.853773 16 O 4.684492 4.493571 4.492828 5.115789 5.726920 17 O 5.292673 3.801391 3.801292 5.672100 7.011367 18 H 2.702958 1.080028 4.021100 5.614308 5.937634 19 H 4.664382 4.021101 1.080029 2.438922 4.766247 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562410 3.719179 0.000000 14 H 6.004963 4.926753 2.082655 0.000000 15 S 5.853929 4.826754 3.459511 3.459593 0.000000 16 O 5.727576 5.117222 4.668940 4.668553 1.404768 17 O 7.011515 5.672430 3.353196 3.353242 1.406143 18 H 4.766248 2.438923 1.799386 3.723102 4.091744 19 H 5.937633 5.614307 3.723101 1.799386 4.091596 16 17 18 19 16 O 0.000000 17 O 2.632816 0.000000 18 H 4.957923 4.332575 0.000000 19 H 4.956690 4.332369 5.101033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488937 0.5815338 0.5592703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7996869734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.129392272963E-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=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130608 -0.000004041 -0.000162054 2 6 0.000130541 0.000003838 -0.000161972 3 6 0.000066351 -0.000005770 -0.000070744 4 6 -0.000005216 0.000003591 0.000009635 5 6 -0.000005166 -0.000003604 0.000009598 6 6 0.000066472 0.000005683 -0.000070826 7 6 0.000193161 0.000005186 -0.000236214 8 6 0.000192950 -0.000005441 -0.000236002 9 1 0.000005764 -0.000000611 -0.000006562 10 1 -0.000007127 -0.000000828 0.000004759 11 1 -0.000007118 0.000000830 0.000004756 12 1 0.000005783 0.000000604 -0.000006573 13 1 0.000021710 -0.000000026 -0.000023743 14 1 0.000021690 0.000000002 -0.000023722 15 16 -0.000356998 -0.000001541 0.000617939 16 8 -0.000543894 0.000001201 0.000319382 17 8 0.000058071 0.000000948 0.000073558 18 1 0.000016224 0.000000359 -0.000020622 19 1 0.000016195 -0.000000379 -0.000020594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617939 RMS 0.000145792 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 = 0.009544448 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21349 # 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 0.901522 -0.744521 -0.962489 2 6 0 0.901412 0.743523 -0.963074 3 6 0 1.945187 1.416307 -0.170461 4 6 0 2.868119 0.729388 0.529499 5 6 0 2.868268 -0.728922 0.530018 6 6 0 1.945458 -1.416527 -0.169429 7 6 0 -0.000657 -1.471343 -1.643016 8 6 0 -0.000812 1.469677 -1.644254 9 1 0 1.933982 2.506435 -0.181065 10 1 0 3.638728 1.229518 1.114608 11 1 0 3.638993 -1.228476 1.115464 12 1 0 1.934476 -2.506664 -0.179258 13 1 0 -0.788115 -1.042214 -2.246949 14 1 0 -0.788146 1.039959 -2.247929 15 16 0 -2.079595 0.000150 0.815838 16 8 0 -1.863975 0.001881 2.204016 17 8 0 -3.155098 -0.000171 -0.090030 18 1 0 -0.008854 -2.551283 -1.652492 19 1 0 -0.009167 2.549609 -1.654579 --------------------------------------------------------------------- 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 2.468989 2.875054 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346702 7 C 1.343620 2.486299 3.780642 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499330 2.187600 1.090237 2.129650 3.441811 10 H 3.962758 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962758 3.393738 2.184224 1.089183 12 H 2.187599 3.499329 3.922995 3.441811 2.129649 13 H 2.143206 2.773390 4.222211 4.920903 4.602046 14 H 2.773392 2.143206 3.453784 4.602047 4.920903 15 S 3.550217 3.550146 4.379174 5.009357 5.009450 16 O 4.269876 4.269409 4.706215 5.072079 5.072520 17 O 4.215615 4.215515 5.293939 6.098789 6.098891 18 H 2.137587 3.487066 4.664382 4.878613 4.045019 19 H 3.487066 2.137587 2.703050 4.045018 4.878612 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780642 2.941021 0.000000 9 H 3.922996 4.658631 2.638032 0.000000 10 H 3.393739 5.305116 4.573318 2.493079 0.000000 11 H 2.134098 4.573319 5.305116 4.305533 2.457994 12 H 1.090236 2.638032 4.658631 5.013099 4.305533 13 H 3.453783 1.081193 2.700497 4.926520 6.004812 14 H 4.222212 2.700499 1.081193 3.719202 5.562355 15 S 4.379359 3.540232 3.540184 4.835709 5.856605 16 O 4.707112 4.521283 4.520507 5.136718 5.742268 17 O 5.294152 3.811380 3.811246 5.673632 7.008521 18 H 2.703050 1.080012 4.020977 5.614287 5.937688 19 H 4.664382 4.020977 1.080013 2.439044 4.766358 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562355 3.719201 0.000000 14 H 6.004812 4.926520 2.082173 0.000000 15 S 5.856752 4.836021 3.483549 3.483635 0.000000 16 O 5.742942 5.138193 4.696669 4.696256 1.404825 17 O 7.008682 5.673996 3.367605 3.367619 1.406166 18 H 4.766359 2.439045 1.799421 3.722749 4.109797 19 H 5.937687 5.614286 3.722748 1.799421 4.109668 16 17 18 19 16 O 0.000000 17 O 2.632423 0.000000 18 H 4.983249 4.341464 0.000000 19 H 4.981966 4.341207 5.100892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421777 0.5795870 0.5564641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5418531945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.130018184146E-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=6.53D-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= 26 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123408 -0.000003890 -0.000152366 2 6 0.000123340 0.000003695 -0.000152271 3 6 0.000063593 -0.000005527 -0.000067799 4 6 -0.000003343 0.000003434 0.000006365 5 6 -0.000003294 -0.000003451 0.000006321 6 6 0.000063715 0.000005442 -0.000067878 7 6 0.000181765 0.000004922 -0.000220765 8 6 0.000181530 -0.000005154 -0.000220532 9 1 0.000005517 -0.000000586 -0.000006272 10 1 -0.000006567 -0.000000792 0.000004120 11 1 -0.000006558 0.000000793 0.000004115 12 1 0.000005537 0.000000579 -0.000006287 13 1 0.000020445 -0.000000053 -0.000022115 14 1 0.000020424 0.000000030 -0.000022094 15 16 -0.000340075 -0.000001665 0.000589488 16 8 -0.000524632 0.000001256 0.000298029 17 8 0.000064715 0.000000987 0.000068425 18 1 0.000015254 0.000000341 -0.000019257 19 1 0.000015224 -0.000000361 -0.000019228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589488 RMS 0.000138738 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 = 0.010339501 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45778 # 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 0.906859 -0.744511 -0.969010 2 6 0 0.906746 0.743506 -0.969591 3 6 0 1.947849 1.416296 -0.173469 4 6 0 2.868220 0.729388 0.529867 5 6 0 2.868371 -0.728922 0.530385 6 6 0 1.948125 -1.416520 -0.172441 7 6 0 0.007004 -1.471297 -1.652623 8 6 0 0.006839 1.469620 -1.653850 9 1 0 1.936832 2.506421 -0.184326 10 1 0 3.636781 1.229513 1.117657 11 1 0 3.637050 -1.228469 1.118511 12 1 0 1.937336 -2.506654 -0.182526 13 1 0 -0.778694 -1.041988 -2.258714 14 1 0 -0.778736 1.039719 -2.259681 15 16 0 -2.084864 0.000121 0.825097 16 8 0 -1.880778 0.001926 2.215074 17 8 0 -3.153678 -0.000138 -0.088692 18 1 0 -0.001144 -2.551220 -1.662330 19 1 0 -0.001473 2.549535 -1.664400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832816 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187599 1.090235 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184218 11 H 3.470720 3.962753 3.393728 2.184217 1.089177 12 H 2.187598 3.499303 3.922974 3.441804 2.129648 13 H 2.143110 2.773181 4.222019 4.920766 4.601974 14 H 2.773183 2.143111 3.453745 4.601975 4.920767 15 S 3.567030 3.566967 4.389244 5.015181 5.015267 16 O 4.297265 4.296780 4.729055 5.091376 5.091830 17 O 4.221020 4.220904 5.295191 6.097383 6.097496 18 H 2.137606 3.487029 4.664382 4.878664 4.045107 19 H 3.487029 2.137606 2.703139 4.045106 4.878664 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940918 0.000000 9 H 3.922975 4.658581 2.638054 0.000000 10 H 3.393729 5.305102 4.573333 2.493086 0.000000 11 H 2.134101 4.573334 5.305101 4.305522 2.457982 12 H 1.090234 2.638054 4.658580 5.013075 4.305523 13 H 3.453745 1.081191 2.700203 4.926294 6.004666 14 H 4.222020 2.700206 1.081191 3.719223 5.562304 15 S 4.389414 3.560910 3.560875 4.845051 5.859541 16 O 4.729981 4.548977 4.548164 5.157884 5.758016 17 O 5.295427 3.821007 3.820835 5.674969 7.005544 18 H 2.703140 1.079997 4.020857 5.614265 5.937741 19 H 4.664382 4.020858 1.079998 2.439160 4.766465 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 5.562303 3.719223 0.000000 14 H 6.004667 4.926295 2.081707 0.000000 15 S 5.859678 4.845340 3.507415 3.507505 0.000000 16 O 5.758711 5.159404 4.724312 4.723870 1.404881 17 O 7.005720 5.675372 3.381567 3.381545 1.406191 18 H 4.766466 2.439162 1.799455 3.722408 4.127774 19 H 5.937739 5.614265 3.722407 1.799455 4.127666 16 17 18 19 16 O 0.000000 17 O 2.632037 0.000000 18 H 5.008576 4.350037 0.000000 19 H 5.007236 4.349722 5.100755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356633 0.5776200 0.5536765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2870849045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.130611449192E-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=6.54D-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= 24 RMS=2.45D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.28D-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 0.000116214 -0.000003721 -0.000142723 2 6 0.000116143 0.000003534 -0.000142625 3 6 0.000060835 -0.000005269 -0.000064828 4 6 -0.000001410 0.000003279 0.000003201 5 6 -0.000001365 -0.000003299 0.000003163 6 6 0.000060967 0.000005188 -0.000064928 7 6 0.000170363 0.000004636 -0.000205491 8 6 0.000170107 -0.000004853 -0.000205231 9 1 0.000005269 -0.000000559 -0.000005981 10 1 -0.000005996 -0.000000753 0.000003506 11 1 -0.000005988 0.000000754 0.000003502 12 1 0.000005289 0.000000552 -0.000005992 13 1 0.000019168 -0.000000073 -0.000020512 14 1 0.000019144 0.000000051 -0.000020490 15 16 -0.000323419 -0.000001785 0.000561123 16 8 -0.000505198 0.000001310 0.000276574 17 8 0.000071327 0.000001025 0.000063537 18 1 0.000014291 0.000000323 -0.000017920 19 1 0.000014258 -0.000000340 -0.000017886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561123 RMS 0.000131735 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 = 0.011270904 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.70207 # 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 0.912166 -0.744502 -0.975459 2 6 0 0.912048 0.743488 -0.976035 3 6 0 1.950540 1.416284 -0.176508 4 6 0 2.868408 0.729387 0.530105 5 6 0 2.868562 -0.728921 0.530621 6 6 0 1.950823 -1.416512 -0.175485 7 6 0 0.014580 -1.471253 -1.662065 8 6 0 0.014404 1.469565 -1.663279 9 1 0 1.939710 2.506407 -0.187612 10 1 0 3.634969 1.229507 1.120494 11 1 0 3.635242 -1.228461 1.121346 12 1 0 1.940224 -2.506644 -0.185821 13 1 0 -0.769397 -1.041770 -2.270256 14 1 0 -0.769451 1.039489 -2.271208 15 16 0 -2.090125 0.000087 0.834380 16 8 0 -1.897860 0.001975 2.226099 17 8 0 -3.151993 -0.000102 -0.087507 18 1 0 0.006478 -2.551159 -1.671991 19 1 0 0.006131 2.549463 -1.674040 --------------------------------------------------------------------- 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 2.469008 1.346704 0.000000 5 C 2.469008 2.875056 2.438176 1.458308 0.000000 6 C 1.473215 2.526962 2.832797 2.438176 1.346704 7 C 1.343599 2.486195 3.780568 4.218147 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499279 2.187597 1.090233 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184210 11 H 3.470727 3.962748 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922953 3.441797 2.129647 13 H 2.143018 2.772979 4.221833 4.920635 4.601905 14 H 2.772982 2.143019 3.453708 4.601906 4.920636 15 S 3.583808 3.583754 4.399373 5.021106 5.021184 16 O 4.324749 4.324245 4.752155 5.111051 5.111520 17 O 4.226107 4.225972 5.296218 6.095805 6.095928 18 H 2.137625 3.486992 4.664382 4.878714 4.045191 19 H 3.486993 2.137625 2.703225 4.045190 4.878713 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922953 4.658531 2.638075 0.000000 10 H 3.393719 5.305088 4.573348 2.493093 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638075 4.658530 5.013051 4.305513 13 H 3.453708 1.081190 2.699920 4.926076 6.004526 14 H 4.221835 2.699923 1.081190 3.719244 5.562254 15 S 4.399527 3.581461 3.581439 4.854449 5.862596 16 O 4.753112 4.576642 4.575788 5.179298 5.774201 17 O 5.296479 3.830236 3.830019 5.676095 7.002432 18 H 2.703226 1.079982 4.020742 5.614244 5.937790 19 H 4.664381 4.020743 1.079983 2.439273 4.766568 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562253 3.719244 0.000000 14 H 6.004527 4.926078 2.081259 0.000000 15 S 5.862721 4.854711 3.531084 3.531177 0.000000 16 O 5.774918 5.180871 4.751847 4.751370 1.404938 17 O 7.002625 5.676539 3.395030 3.394968 1.406215 18 H 4.766569 2.439274 1.799489 3.722080 4.145660 19 H 5.937789 5.614244 3.722079 1.799489 4.145573 16 17 18 19 16 O 0.000000 17 O 2.631659 0.000000 18 H 5.033896 4.358259 0.000000 19 H 5.032491 4.357880 5.100623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293563 0.5756328 0.5509082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0355219806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.131172353341E-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=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.44D-08 Max=2.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109062 -0.000003541 -0.000133182 2 6 0.000108990 0.000003359 -0.000133068 3 6 0.000058093 -0.000004988 -0.000061863 4 6 0.000000569 0.000003093 0.000000186 5 6 0.000000614 -0.000003116 0.000000138 6 6 0.000058227 0.000004910 -0.000061964 7 6 0.000158999 0.000004340 -0.000190432 8 6 0.000158713 -0.000004536 -0.000190144 9 1 0.000005027 -0.000000531 -0.000005693 10 1 -0.000005411 -0.000000712 0.000002914 11 1 -0.000005403 0.000000712 0.000002910 12 1 0.000005049 0.000000526 -0.000005707 13 1 0.000017884 -0.000000090 -0.000018944 14 1 0.000017858 0.000000067 -0.000018920 15 16 -0.000307096 -0.000001923 0.000532915 16 8 -0.000485666 0.000001373 0.000255042 17 8 0.000077865 0.000001073 0.000058969 18 1 0.000013334 0.000000303 -0.000016598 19 1 0.000013293 -0.000000318 -0.000016559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532915 RMS 0.000124808 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 = 0.012363069 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94635 # 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 0.917438 -0.744492 -0.981827 2 6 0 0.917315 0.743471 -0.982398 3 6 0 1.953266 1.416273 -0.179579 4 6 0 2.868695 0.729386 0.530202 5 6 0 2.868852 -0.728921 0.530716 6 6 0 1.953555 -1.416505 -0.178562 7 6 0 0.022060 -1.471210 -1.671326 8 6 0 0.021869 1.469512 -1.672524 9 1 0 1.942620 2.506392 -0.190925 10 1 0 3.633310 1.229502 1.123102 11 1 0 3.633587 -1.228454 1.123951 12 1 0 1.943145 -2.506634 -0.189142 13 1 0 -0.760244 -1.041560 -2.281552 14 1 0 -0.760312 1.039267 -2.282486 15 16 0 -2.095375 0.000049 0.843687 16 8 0 -1.915240 0.002030 2.237085 17 8 0 -3.150023 -0.000061 -0.086490 18 1 0 0.014001 -2.551101 -1.681460 19 1 0 0.013633 2.549394 -1.683485 --------------------------------------------------------------------- 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 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473219 2.526943 2.832778 2.438171 1.346705 7 C 1.343589 2.486145 3.780533 4.218138 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499253 2.187595 1.090231 2.129646 3.441791 10 H 3.962744 3.470733 2.134106 1.089166 2.184202 11 H 3.470733 3.962743 3.393708 2.184201 1.089166 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.142930 2.772785 4.221654 4.920509 4.601840 14 H 2.772788 2.142931 3.453673 4.601841 4.920511 15 S 3.600539 3.600495 4.409564 5.027146 5.027215 16 O 4.352328 4.351802 4.775530 5.131134 5.131620 17 O 4.230844 4.230689 5.297002 6.094044 6.094180 18 H 2.137644 3.486957 4.664381 4.878762 4.045273 19 H 3.486957 2.137644 2.703308 4.045272 4.878761 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940723 0.000000 9 H 3.922932 4.658483 2.638093 0.000000 10 H 3.393709 5.305074 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305503 13 H 3.453672 1.081191 2.699648 4.925866 6.004390 14 H 4.221657 2.699651 1.081191 3.719264 5.562206 15 S 4.409699 3.601864 3.601855 4.863906 5.865787 16 O 4.776523 4.604264 4.603362 5.200976 5.790860 17 O 5.297291 3.839023 3.838756 5.676991 6.999182 18 H 2.703309 1.079968 4.020631 5.614223 5.937838 19 H 4.664381 4.020632 1.079969 2.439380 4.766667 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562205 3.719264 0.000000 14 H 6.004392 4.925868 2.080827 0.000000 15 S 5.865899 4.864138 3.554524 3.554620 0.000000 16 O 5.791601 5.202606 4.779245 4.778728 1.404995 17 O 6.999392 5.677482 3.407941 3.407832 1.406240 18 H 4.766669 2.439382 1.799522 3.721765 4.163436 19 H 5.937837 5.614223 3.721763 1.799521 4.163373 16 17 18 19 16 O 0.000000 17 O 2.631291 0.000000 18 H 5.059195 4.366095 0.000000 19 H 5.057715 4.365642 5.100495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232638 0.5736251 0.5481602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7873241745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131701300423E-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=6.56D-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=5.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101955 -0.000003342 -0.000123762 2 6 0.000101872 0.000003167 -0.000123632 3 6 0.000055416 -0.000004689 -0.000058905 4 6 0.000002579 0.000002916 -0.000002695 5 6 0.000002627 -0.000002943 -0.000002746 6 6 0.000055555 0.000004615 -0.000059015 7 6 0.000147726 0.000004036 -0.000175648 8 6 0.000147413 -0.000004218 -0.000175335 9 1 0.000004786 -0.000000500 -0.000005401 10 1 -0.000004816 -0.000000668 0.000002350 11 1 -0.000004809 0.000000667 0.000002345 12 1 0.000004806 0.000000494 -0.000005415 13 1 0.000016599 -0.000000106 -0.000017405 14 1 0.000016569 0.000000087 -0.000017376 15 16 -0.000291176 -0.000002064 0.000504910 16 8 -0.000466099 0.000001441 0.000233502 17 8 0.000084276 0.000001120 0.000054788 18 1 0.000012381 0.000000282 -0.000015301 19 1 0.000012341 -0.000000296 -0.000015260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504910 RMS 0.000117985 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 = 0.013644132 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.19064 # 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 0.922668 -0.744482 -0.988106 2 6 0 0.922539 0.743454 -0.988670 3 6 0 1.956029 1.416261 -0.182684 4 6 0 2.869095 0.729385 0.530148 5 6 0 2.869254 -0.728921 0.530659 6 6 0 1.956325 -1.416498 -0.181673 7 6 0 0.029429 -1.471170 -1.680388 8 6 0 0.029223 1.469461 -1.681567 9 1 0 1.945564 2.506378 -0.194265 10 1 0 3.631826 1.229496 1.125461 11 1 0 3.632108 -1.228447 1.126307 12 1 0 1.946101 -2.506624 -0.192493 13 1 0 -0.751255 -1.041359 -2.292573 14 1 0 -0.751341 1.039053 -2.293487 15 16 0 -2.100614 0.000005 0.853016 16 8 0 -1.932937 0.002092 2.248025 17 8 0 -3.147744 -0.000016 -0.085654 18 1 0 0.021412 -2.551045 -1.690719 19 1 0 0.021018 2.549328 -1.692716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875058 2.469026 1.346706 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343580 2.441734 3.674816 4.218129 9 H 3.499227 2.187593 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089160 2.184194 11 H 3.470739 3.962738 3.393697 2.184193 1.089160 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 H 2.142846 2.772599 4.221483 4.920388 4.601777 14 H 2.772602 2.142848 3.453639 4.601778 4.920390 15 S 3.617212 3.617178 4.419821 5.033314 5.033372 16 O 4.379999 4.379447 4.799196 5.151656 5.152161 17 O 4.235198 4.235019 5.297524 6.092092 6.092242 18 H 2.137662 3.486922 4.664380 4.878809 4.045352 19 H 3.486923 2.137662 2.703388 4.045351 4.878807 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922911 4.658436 2.638111 0.000000 10 H 3.393698 5.305060 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 3.453639 1.081191 2.699387 4.925664 6.004261 14 H 4.221486 2.699391 1.081192 3.719283 5.562160 15 S 4.419934 3.622096 3.622102 4.873424 5.869135 16 O 4.800228 4.631826 4.630868 5.222930 5.808034 17 O 5.297845 3.847323 3.847001 5.677640 6.995790 18 H 2.703389 1.079954 4.020524 5.614202 5.937884 19 H 4.664380 4.020526 1.079955 2.439483 4.766762 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562159 3.719283 0.000000 14 H 6.004263 4.925667 2.080412 0.000000 15 S 5.869232 4.873621 3.577701 3.577798 0.000000 16 O 5.808803 5.224626 4.806474 4.805912 1.405052 17 O 6.996019 5.678182 3.420241 3.420079 1.406265 18 H 4.766764 2.439485 1.799554 3.721462 4.181081 19 H 5.937882 5.614202 3.721460 1.799553 4.181043 16 17 18 19 16 O 0.000000 17 O 2.630935 0.000000 18 H 5.084456 4.373503 0.000000 19 H 5.082892 4.372969 5.100373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173940 0.5715967 0.5454335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5426688172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.132198816233E-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=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094954 -0.000003130 -0.000114498 2 6 0.000094867 0.000002961 -0.000114355 3 6 0.000052772 -0.000004370 -0.000055964 4 6 0.000004639 0.000002717 -0.000005430 5 6 0.000004686 -0.000002748 -0.000005484 6 6 0.000052916 0.000004299 -0.000056081 7 6 0.000136575 0.000003718 -0.000161173 8 6 0.000136233 -0.000003883 -0.000160830 9 1 0.000004551 -0.000000467 -0.000005113 10 1 -0.000004213 -0.000000620 0.000001817 11 1 -0.000004206 0.000000618 0.000001812 12 1 0.000004572 0.000000461 -0.000005128 13 1 0.000015314 -0.000000115 -0.000015908 14 1 0.000015281 0.000000098 -0.000015878 15 16 -0.000275771 -0.000002210 0.000477217 16 8 -0.000446555 0.000001513 0.000211966 17 8 0.000090543 0.000001170 0.000051057 18 1 0.000011444 0.000000260 -0.000014035 19 1 0.000011400 -0.000000273 -0.000013991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477217 RMS 0.000111294 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 = 0.015154790 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43492 # 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 0.927849 -0.744473 -0.994283 2 6 0 0.927713 0.743437 -0.994840 3 6 0 1.958836 1.416250 -0.185824 4 6 0 2.869622 0.729383 0.529930 5 6 0 2.869785 -0.728920 0.530438 6 6 0 1.959139 -1.416490 -0.184820 7 6 0 0.036672 -1.471132 -1.689230 8 6 0 0.036447 1.469413 -1.690388 9 1 0 1.948547 2.506364 -0.197633 10 1 0 3.630541 1.229490 1.127550 11 1 0 3.630828 -1.228439 1.128392 12 1 0 1.949097 -2.506614 -0.195872 13 1 0 -0.742456 -1.041166 -2.303289 14 1 0 -0.742562 1.038848 -2.304179 15 16 0 -2.105842 -0.000045 0.862365 16 8 0 -1.950970 0.002161 2.258909 17 8 0 -3.145132 0.000034 -0.085016 18 1 0 0.028694 -2.550992 -1.699749 19 1 0 0.028272 2.549264 -1.701714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487910 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469034 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438159 1.346708 7 C 1.343571 2.486051 3.780465 4.218121 3.674825 8 C 2.486051 1.343571 2.441744 3.674824 4.218120 9 H 3.499202 2.187590 1.090227 2.129645 3.441777 10 H 3.962733 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187589 3.499200 3.922888 3.441777 2.129645 13 H 2.142765 2.772420 4.221318 4.920273 4.601716 14 H 2.772424 2.142768 3.453607 4.601718 4.920275 15 S 3.633813 3.633791 4.430146 5.039625 5.039673 16 O 4.407757 4.407175 4.823168 5.172653 5.173178 17 O 4.239131 4.238926 5.297765 6.089940 6.090105 18 H 2.137680 3.486889 4.664378 4.878853 4.045427 19 H 3.486890 2.137681 2.703464 4.045426 4.878852 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940545 0.000000 9 H 3.922889 4.658390 2.638126 0.000000 10 H 3.393687 5.305046 4.573385 2.493115 0.000000 11 H 2.134112 4.573386 5.305045 4.305481 2.457930 12 H 1.090226 2.638127 4.658389 5.012978 4.305482 13 H 3.453606 1.081193 2.699138 4.925470 6.004136 14 H 4.221322 2.699142 1.081193 3.719301 5.562116 15 S 4.430236 3.642129 3.642150 4.883006 5.872663 16 O 4.824245 4.659304 4.658283 5.245176 5.825769 17 O 5.298121 3.855089 3.854703 5.678022 6.992255 18 H 2.703466 1.079941 4.020423 5.614182 5.937927 19 H 4.664378 4.020425 1.079942 2.439581 4.766852 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562115 3.719301 0.000000 14 H 6.004138 4.925473 2.080015 0.000000 15 S 5.872743 4.883164 3.600572 3.600671 0.000000 16 O 5.826570 5.246945 4.833497 4.832881 1.405107 17 O 6.992506 5.678622 3.431864 3.431641 1.406290 18 H 4.766855 2.439583 1.799585 3.721172 4.198572 19 H 5.937925 5.614181 3.721170 1.799585 4.198561 16 17 18 19 16 O 0.000000 17 O 2.630591 0.000000 18 H 5.109661 4.380441 0.000000 19 H 5.108000 4.379815 5.100257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117568 0.5695474 0.5427293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3017602510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.132665548852E-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=6.58D-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=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-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 0.000088088 -0.000002898 -0.000105424 2 6 0.000087996 0.000002735 -0.000105266 3 6 0.000050187 -0.000004028 -0.000053061 4 6 0.000006733 0.000002497 -0.000008005 5 6 0.000006782 -0.000002532 -0.000008065 6 6 0.000050337 0.000003960 -0.000053187 7 6 0.000125591 0.000003388 -0.000147056 8 6 0.000125217 -0.000003537 -0.000146683 9 1 0.000004320 -0.000000432 -0.000004828 10 1 -0.000003603 -0.000000569 0.000001317 11 1 -0.000003596 0.000000567 0.000001311 12 1 0.000004342 0.000000427 -0.000004845 13 1 0.000014036 -0.000000120 -0.000014456 14 1 0.000013999 0.000000105 -0.000014422 15 16 -0.000260957 -0.000002366 0.000449919 16 8 -0.000427101 0.000001594 0.000190466 17 8 0.000096628 0.000001222 0.000047840 18 1 0.000010523 0.000000237 -0.000012802 19 1 0.000010475 -0.000000249 -0.000012754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449919 RMS 0.000104765 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 = 0.016940744 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67920 # 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 0.932975 -0.744464 -1.000347 2 6 0 0.932831 0.743420 -1.000896 3 6 0 1.961690 1.416238 -0.189001 4 6 0 2.870295 0.729381 0.529533 5 6 0 2.870461 -0.728920 0.530038 6 6 0 1.962002 -1.416483 -0.188005 7 6 0 0.043770 -1.471097 -1.697829 8 6 0 0.043525 1.469366 -1.698961 9 1 0 1.951573 2.506349 -0.201031 10 1 0 3.629482 1.229484 1.129343 11 1 0 3.629774 -1.228432 1.130182 12 1 0 1.952139 -2.506604 -0.199283 13 1 0 -0.733874 -1.040982 -2.313665 14 1 0 -0.734004 1.038652 -2.314526 15 16 0 -2.111058 -0.000102 0.871728 16 8 0 -1.969363 0.002239 2.269725 17 8 0 -3.142162 0.000090 -0.084591 18 1 0 0.035830 -2.550942 -1.708526 19 1 0 0.035375 2.549204 -1.710452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875057 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438153 1.346709 7 C 1.343563 2.486006 3.780433 4.218114 3.674833 8 C 2.486006 1.343563 2.441754 3.674832 4.218112 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 3.393675 2.184175 1.089147 12 H 2.187587 3.499174 3.922867 3.441770 2.129644 13 H 2.142688 2.772248 4.221160 4.920162 4.601659 14 H 2.772253 2.142691 3.453577 4.601661 4.920165 15 S 3.650326 3.650316 4.440545 5.046100 5.046134 16 O 4.435595 4.434979 4.847464 5.194160 5.194709 17 O 4.242606 4.242372 5.297705 6.087582 6.087763 18 H 2.137698 3.486857 4.664377 4.878895 4.045500 19 H 3.486858 2.137698 2.703538 4.045499 4.878894 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922868 4.658346 2.638139 0.000000 10 H 3.393676 5.305032 4.573395 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305470 2.457916 12 H 1.090224 2.638140 4.658345 5.012953 4.305471 13 H 3.453575 1.081196 2.698899 4.925283 6.004015 14 H 4.221164 2.698904 1.081196 3.719317 5.562073 15 S 4.440607 3.661930 3.661968 4.892656 5.876398 16 O 4.848592 4.686674 4.685579 5.267727 5.844114 17 O 5.298100 3.862265 3.861808 5.678118 6.988577 18 H 2.703539 1.079928 4.020327 5.614161 5.937968 19 H 4.664377 4.020329 1.079929 2.439674 4.766939 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562072 3.719318 0.000000 14 H 6.004018 4.925287 2.079634 0.000000 15 S 5.876457 4.892768 3.623092 3.623190 0.000000 16 O 5.844951 5.269579 4.860268 4.859591 1.405162 17 O 6.988853 5.678782 3.442738 3.442447 1.406315 18 H 4.766942 2.439676 1.799616 3.720895 4.215878 19 H 5.937966 5.614161 3.720892 1.799615 4.215897 16 17 18 19 16 O 0.000000 17 O 2.630260 0.000000 18 H 5.134785 4.386862 0.000000 19 H 5.133012 4.386130 5.100146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063637 0.5674767 0.5400489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0648313980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.133102266491E-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=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-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 0.000081378 -0.000002653 -0.000096566 2 6 0.000081279 0.000002492 -0.000096391 3 6 0.000047678 -0.000003666 -0.000050199 4 6 0.000008855 0.000002268 -0.000010422 5 6 0.000008905 -0.000002307 -0.000010486 6 6 0.000047835 0.000003600 -0.000050336 7 6 0.000114823 0.000003049 -0.000133343 8 6 0.000114415 -0.000003182 -0.000132936 9 1 0.000004099 -0.000000394 -0.000004550 10 1 -0.000002986 -0.000000515 0.000000849 11 1 -0.000002980 0.000000512 0.000000844 12 1 0.000004123 0.000000390 -0.000004568 13 1 0.000012770 -0.000000120 -0.000013053 14 1 0.000012729 0.000000106 -0.000013016 15 16 -0.000246815 -0.000002529 0.000423097 16 8 -0.000407801 0.000001680 0.000169031 17 8 0.000102499 0.000001278 0.000045203 18 1 0.000009623 0.000000214 -0.000011606 19 1 0.000009570 -0.000000224 -0.000011553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423097 RMS 0.000098427 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 = 0.019059206 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.92348 # 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 0.938037 -0.744454 -1.006283 2 6 0 0.937884 0.743403 -1.006822 3 6 0 1.964599 1.416226 -0.192215 4 6 0 2.871133 0.729379 0.528941 5 6 0 2.871304 -0.728920 0.529443 6 6 0 1.964921 -1.416476 -0.191228 7 6 0 0.050705 -1.471064 -1.706155 8 6 0 0.050434 1.469323 -1.707258 9 1 0 1.954649 2.506334 -0.204458 10 1 0 3.628681 1.229478 1.130813 11 1 0 3.628978 -1.228425 1.131647 12 1 0 1.955231 -2.506594 -0.202725 13 1 0 -0.725542 -1.040806 -2.323659 14 1 0 -0.725699 1.038464 -2.324486 15 16 0 -2.116262 -0.000168 0.881101 16 8 0 -1.988136 0.002327 2.280460 17 8 0 -3.138808 0.000154 -0.084398 18 1 0 0.042800 -2.550895 -1.717023 19 1 0 0.042306 2.549146 -1.718904 --------------------------------------------------------------------- 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 2.875058 2.469052 1.346710 0.000000 5 C 2.469051 2.875057 2.438145 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438147 1.346711 7 C 1.343555 2.485964 3.780403 4.218106 3.674840 8 C 2.485964 1.343555 2.441762 3.674840 4.218105 9 H 3.499150 2.187585 1.090223 2.129645 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962719 3.393663 2.184166 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.142615 2.772083 4.221009 4.920056 4.601604 14 H 2.772089 2.142618 3.453547 4.601607 4.920059 15 S 3.666732 3.666736 4.451022 5.052758 5.052776 16 O 4.463502 4.462848 4.872098 5.216217 5.216794 17 O 4.245583 4.245315 5.297324 6.085010 6.085211 18 H 2.137715 3.486826 4.664375 4.878936 4.045570 19 H 3.486828 2.137716 2.703608 4.045568 4.878935 6 7 8 9 10 6 C 0.000000 7 C 2.441763 0.000000 8 C 3.780402 2.940387 0.000000 9 H 3.922846 4.658304 2.638150 0.000000 10 H 3.393665 5.305019 4.573404 2.493129 0.000000 11 H 2.134116 4.573405 5.305017 4.305460 2.457903 12 H 1.090221 2.638151 4.658303 5.012928 4.305460 13 H 3.453546 1.081199 2.698673 4.925103 6.003900 14 H 4.221014 2.698678 1.081200 3.719332 5.562032 15 S 4.451053 3.681464 3.681518 4.902378 5.880370 16 O 4.873285 4.713901 4.712722 5.290598 5.863124 17 O 5.297764 3.868794 3.868255 5.677910 6.984761 18 H 2.703610 1.079915 4.020237 5.614142 5.938007 19 H 4.664375 4.020239 1.079916 2.439762 4.767022 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562031 3.719333 0.000000 14 H 6.003904 4.925108 2.079270 0.000000 15 S 5.880406 4.902439 3.645204 3.645300 0.000000 16 O 5.864000 5.292546 4.886735 4.885986 1.405215 17 O 6.985063 5.678646 3.452787 3.452416 1.406339 18 H 4.767024 2.439765 1.799646 3.720631 4.232966 19 H 5.938005 5.614141 3.720628 1.799645 4.233018 16 17 18 19 16 O 0.000000 17 O 2.629944 0.000000 18 H 5.159798 4.392715 0.000000 19 H 5.157897 4.391863 5.100041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012282 0.5653843 0.5373938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8321485526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.133509853111E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-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=6.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074856 -0.000002387 -0.000087953 2 6 0.000074756 0.000002228 -0.000087766 3 6 0.000045253 -0.000003282 -0.000047397 4 6 0.000011003 0.000002023 -0.000012673 5 6 0.000011050 -0.000002067 -0.000012743 6 6 0.000045422 0.000003220 -0.000047544 7 6 0.000104309 0.000002701 -0.000120071 8 6 0.000103859 -0.000002817 -0.000119628 9 1 0.000003886 -0.000000355 -0.000004277 10 1 -0.000002367 -0.000000458 0.000000417 11 1 -0.000002360 0.000000455 0.000000411 12 1 0.000003910 0.000000350 -0.000004296 13 1 0.000011521 -0.000000115 -0.000011704 14 1 0.000011474 0.000000103 -0.000011662 15 16 -0.000233432 -0.000002704 0.000396833 16 8 -0.000388709 0.000001775 0.000147687 17 8 0.000108135 0.000001339 0.000043203 18 1 0.000008745 0.000000190 -0.000010448 19 1 0.000008689 -0.000000198 -0.000010391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396833 RMS 0.000092309 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 = 0.021576051 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16776 # 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 0.943026 -0.744446 -1.012074 2 6 0 0.942863 0.743386 -1.012601 3 6 0 1.967569 1.416214 -0.195467 4 6 0 2.872159 0.729377 0.528138 5 6 0 2.872334 -0.728919 0.528636 6 6 0 1.967903 -1.416469 -0.194492 7 6 0 0.057453 -1.471033 -1.714178 8 6 0 0.057153 1.469282 -1.715246 9 1 0 1.957782 2.506319 -0.207915 10 1 0 3.628172 1.229471 1.131928 11 1 0 3.628475 -1.228418 1.132758 12 1 0 1.958382 -2.506583 -0.206201 13 1 0 -0.717494 -1.040637 -2.333224 14 1 0 -0.717684 1.038284 -2.334013 15 16 0 -2.121452 -0.000244 0.890475 16 8 0 -2.007312 0.002428 2.291097 17 8 0 -3.135043 0.000225 -0.084455 18 1 0 0.049582 -2.550850 -1.725209 19 1 0 0.049043 2.549091 -1.727037 --------------------------------------------------------------------- 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 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458297 0.000000 6 C 1.473237 2.526852 2.832683 2.438140 1.346712 7 C 1.343548 2.485923 3.780373 4.218099 3.674847 8 C 2.485923 1.343547 2.441769 3.674847 4.218097 9 H 3.499125 2.187582 1.090221 2.129644 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962712 3.393651 2.184157 1.089134 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142544 2.771925 4.220864 4.919955 4.601552 14 H 2.771932 2.142548 3.453519 4.601555 4.919959 15 S 3.683009 3.683030 4.461583 5.059624 5.059624 16 O 4.491464 4.490764 4.897088 5.238866 5.239474 17 O 4.248019 4.247713 5.296603 6.082221 6.082443 18 H 2.137733 3.486797 4.664374 4.878976 4.045637 19 H 3.486798 2.137734 2.703675 4.045635 4.878974 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940316 0.000000 9 H 3.922824 4.658263 2.638159 0.000000 10 H 3.393653 5.305005 4.573411 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305448 2.457889 12 H 1.090219 2.638161 4.658261 5.012903 4.305449 13 H 3.453518 1.081204 2.698457 4.924931 6.003790 14 H 4.220869 2.698464 1.081205 3.719346 5.561993 15 S 4.461577 3.700685 3.700758 4.912176 5.884614 16 O 4.898342 4.740946 4.739668 5.313803 5.882855 17 O 5.297093 3.874614 3.873981 5.677378 6.980811 18 H 2.703677 1.079902 4.020152 5.614122 5.938044 19 H 4.664374 4.020154 1.079904 2.439845 4.767100 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561991 3.719347 0.000000 14 H 6.003794 4.924937 2.078922 0.000000 15 S 5.884622 4.912177 3.666846 3.666937 0.000000 16 O 5.883777 5.315860 4.912836 4.912003 1.405267 17 O 6.981143 5.678195 3.461922 3.461460 1.406363 18 H 4.767103 2.439849 1.799676 3.720380 4.249798 19 H 5.938042 5.614122 3.720375 1.799675 4.249886 16 17 18 19 16 O 0.000000 17 O 2.629644 0.000000 18 H 5.184665 4.397943 0.000000 19 H 5.182614 4.396954 5.099942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963660 0.5632696 0.5347656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6040182069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Cheletropic\OptTS_chel_xyleneSO2_IRC.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) = -0.133889303266E-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=6.61D-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=7.01D-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=6.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.72D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068558 -0.000002106 -0.000079618 2 6 0.000068443 0.000001948 -0.000079406 3 6 0.000042933 -0.000002881 -0.000044667 4 6 0.000013162 0.000001766 -0.000014759 5 6 0.000013213 -0.000001813 -0.000014836 6 6 0.000043106 0.000002820 -0.000044827 7 6 0.000094084 0.000002344 -0.000107274 8 6 0.000093595 -0.000002446 -0.000106788 9 1 0.000003681 -0.000000313 -0.000004009 10 1 -0.000001748 -0.000000398 0.000000021 11 1 -0.000001741 0.000000394 0.000000015 12 1 0.000003707 0.000000310 -0.000004029 13 1 0.000010292 -0.000000107 -0.000010407 14 1 0.000010241 0.000000095 -0.000010363 15 16 -0.000220873 -0.000002892 0.000371201 16 8 -0.000369885 0.000001876 0.000126457 17 8 0.000113506 0.000001409 0.000041894 18 1 0.000007894 0.000000166 -0.000009334 19 1 0.000007832 -0.000000172 -0.000009270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371201 RMS 0.000086441 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 = 0.024568056 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.41204 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41204 2 -0.01735 -14.16776 3 -0.01731 -13.92348 4 -0.01727 -13.67920 5 -0.01722 -13.43492 6 -0.01717 -13.19064 7 -0.01712 -12.94635 8 -0.01706 -12.70207 9 -0.01700 -12.45778 10 -0.01694 -12.21349 11 -0.01688 -11.96920 12 -0.01681 -11.72492 13 -0.01673 -11.48063 14 -0.01666 -11.23634 15 -0.01658 -10.99205 16 -0.01650 -10.74776 17 -0.01641 -10.50346 18 -0.01632 -10.25917 19 -0.01623 -10.01488 20 -0.01613 -9.77059 21 -0.01604 -9.52630 22 -0.01593 -9.28201 23 -0.01583 -9.03772 24 -0.01572 -8.79343 25 -0.01560 -8.54914 26 -0.01548 -8.30485 27 -0.01536 -8.06056 28 -0.01523 -7.81627 29 -0.01509 -7.57198 30 -0.01495 -7.32770 31 -0.01480 -7.08341 32 -0.01464 -6.83912 33 -0.01447 -6.59483 34 -0.01429 -6.35054 35 -0.01409 -6.10626 36 -0.01388 -5.86197 37 -0.01366 -5.61768 38 -0.01341 -5.37339 39 -0.01315 -5.12911 40 -0.01286 -4.88483 41 -0.01255 -4.64056 42 -0.01221 -4.39630 43 -0.01184 -4.15205 44 -0.01143 -3.90781 45 -0.01098 -3.66358 46 -0.01049 -3.41934 47 -0.00994 -3.17512 48 -0.00935 -2.93089 49 -0.00869 -2.68667 50 -0.00797 -2.44244 51 -0.00718 -2.19820 52 -0.00633 -1.95396 53 -0.00543 -1.70970 54 -0.00448 -1.46545 55 -0.00351 -1.22119 56 -0.00254 -0.97693 57 -0.00162 -0.73268 58 -0.00082 -0.48844 59 -0.00023 -0.24423 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00137 0.48845 63 -0.00339 0.73269 64 -0.00647 0.97696 65 -0.01052 1.22122 66 -0.01536 1.46548 67 -0.02076 1.70974 68 -0.02654 1.95400 69 -0.03251 2.19825 70 -0.03853 2.44251 71 -0.04447 2.68677 72 -0.05023 2.93103 73 -0.05571 3.17528 74 -0.06082 3.41953 75 -0.06548 3.66375 76 -0.06963 3.90794 77 -0.07324 4.15206 78 -0.07630 4.39607 79 -0.07883 4.63992 80 -0.08092 4.88368 81 -0.08266 5.12750 82 -0.08414 5.37146 83 -0.08539 5.61550 84 -0.08647 5.85952 85 -0.08740 6.10349 86 -0.08821 6.34743 87 -0.08894 6.59138 88 -0.08962 6.83542 89 -0.09025 7.07954 90 -0.09086 7.32374 91 -0.09144 7.56797 92 -0.09201 7.81224 93 -0.09256 8.05651 94 -0.09309 8.30079 95 -0.09361 8.54508 96 -0.09412 8.78937 97 -0.09461 9.03365 98 -0.09509 9.27794 99 -0.09555 9.52223 100 -0.09600 9.76652 101 -0.09644 10.01081 102 -0.09687 10.25510 103 -0.09728 10.49939 104 -0.09768 10.74368 105 -0.09807 10.98797 106 -0.09844 11.23226 107 -0.09880 11.47655 108 -0.09915 11.72084 109 -0.09949 11.96512 110 -0.09982 12.20941 111 -0.10014 12.45370 112 -0.10045 12.69799 113 -0.10074 12.94228 114 -0.10103 13.18657 115 -0.10130 13.43086 116 -0.10156 13.67515 117 -0.10182 13.91944 118 -0.10206 14.16373 119 -0.10230 14.40802 120 -0.10252 14.65231 121 -0.10274 14.89660 122 -0.10294 15.14089 123 -0.10314 15.38518 124 -0.10333 15.62947 125 -0.10351 15.87376 126 -0.10368 16.11805 127 -0.10385 16.36234 128 -0.10400 16.60663 129 -0.10415 16.85092 130 -0.10429 17.09521 131 -0.10442 17.33950 132 -0.10455 17.58379 133 -0.10467 17.82808 134 -0.10478 18.07237 135 -0.10488 18.31666 136 -0.10498 18.56095 137 -0.10507 18.80524 138 -0.10515 19.04953 139 -0.10522 19.29382 140 -0.10529 19.53811 141 -0.10536 19.78240 142 -0.10541 20.02669 143 -0.10546 20.27098 144 -0.10551 20.51528 145 -0.10555 20.75957 -------------------------------------------------------------------------- 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 0.943026 -0.744446 -1.012074 2 6 0 0.942863 0.743386 -1.012601 3 6 0 1.967569 1.416214 -0.195467 4 6 0 2.872159 0.729377 0.528138 5 6 0 2.872334 -0.728919 0.528636 6 6 0 1.967903 -1.416469 -0.194492 7 6 0 0.057453 -1.471033 -1.714178 8 6 0 0.057153 1.469282 -1.715246 9 1 0 1.957782 2.506319 -0.207915 10 1 0 3.628172 1.229471 1.131928 11 1 0 3.628475 -1.228418 1.132758 12 1 0 1.958382 -2.506583 -0.206201 13 1 0 -0.717494 -1.040637 -2.333224 14 1 0 -0.717684 1.038284 -2.334013 15 16 0 -2.121452 -0.000244 0.890475 16 8 0 -2.007312 0.002428 2.291097 17 8 0 -3.135043 0.000225 -0.084455 18 1 0 0.049582 -2.550850 -1.725209 19 1 0 0.049043 2.549091 -1.727037 --------------------------------------------------------------------- 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 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458297 0.000000 6 C 1.473237 2.526852 2.832683 2.438140 1.346712 7 C 1.343548 2.485923 3.780373 4.218099 3.674847 8 C 2.485923 1.343547 2.441769 3.674847 4.218097 9 H 3.499125 2.187582 1.090221 2.129644 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962712 3.393651 2.184157 1.089134 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.142544 2.771925 4.220864 4.919955 4.601552 14 H 2.771932 2.142548 3.453519 4.601555 4.919959 15 S 3.683009 3.683030 4.461583 5.059624 5.059624 16 O 4.491464 4.490764 4.897088 5.238866 5.239474 17 O 4.248019 4.247713 5.296603 6.082221 6.082443 18 H 2.137733 3.486797 4.664374 4.878976 4.045637 19 H 3.486798 2.137734 2.703675 4.045635 4.878974 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940316 0.000000 9 H 3.922824 4.658263 2.638159 0.000000 10 H 3.393653 5.305005 4.573411 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305448 2.457889 12 H 1.090219 2.638161 4.658261 5.012903 4.305449 13 H 3.453518 1.081204 2.698457 4.924931 6.003790 14 H 4.220869 2.698464 1.081205 3.719346 5.561993 15 S 4.461577 3.700685 3.700758 4.912176 5.884614 16 O 4.898342 4.740946 4.739668 5.313803 5.882855 17 O 5.297093 3.874614 3.873981 5.677378 6.980811 18 H 2.703677 1.079902 4.020152 5.614122 5.938044 19 H 4.664374 4.020154 1.079904 2.439845 4.767100 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561991 3.719347 0.000000 14 H 6.003794 4.924937 2.078922 0.000000 15 S 5.884622 4.912177 3.666846 3.666937 0.000000 16 O 5.883777 5.315860 4.912836 4.912003 1.405267 17 O 6.981143 5.678195 3.461922 3.461460 1.406363 18 H 4.767103 2.439849 1.799676 3.720380 4.249798 19 H 5.938042 5.614122 3.720375 1.799675 4.249886 16 17 18 19 16 O 0.000000 17 O 2.629644 0.000000 18 H 5.184665 4.397943 0.000000 19 H 5.182614 4.396954 5.099942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963660 0.5632696 0.5347656 ********************************************************************** 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 -0.72376 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51054 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16350 0.18497 0.19249 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946337 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174314 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174347 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 4.369094 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369073 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 0.851639 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851643 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847567 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 0.836009 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836007 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856729 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 6.576385 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841574 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 0.841567 Mulliken charges: 1 1 C 0.053663 2 C 0.053633 3 C -0.174314 4 C -0.133039 5 C -0.133016 6 C -0.174347 7 C -0.369094 8 C -0.369073 9 H 0.152437 10 H 0.148361 11 H 0.148357 12 H 0.152433 13 H 0.163991 14 H 0.163993 15 S 1.143271 16 O -0.567729 17 O -0.576385 18 H 0.158426 19 H 0.158433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053663 2 C 0.053633 3 C -0.021877 4 C 0.015322 5 C 0.015341 6 C -0.021914 7 C -0.046677 8 C -0.046647 15 S 1.143271 16 O -0.567729 17 O -0.576385 APT charges: 1 1 C 0.053663 2 C 0.053633 3 C -0.174314 4 C -0.133039 5 C -0.133016 6 C -0.174347 7 C -0.369094 8 C -0.369073 9 H 0.152437 10 H 0.148361 11 H 0.148357 12 H 0.152433 13 H 0.163991 14 H 0.163993 15 S 1.143271 16 O -0.567729 17 O -0.576385 18 H 0.158426 19 H 0.158433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053663 2 C 0.053633 3 C -0.021877 4 C 0.015322 5 C 0.015341 6 C -0.021914 7 C -0.046677 8 C -0.046647 15 S 1.143271 16 O -0.567729 17 O -0.576385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4959 Y= -0.0068 Z= -0.6510 Tot= 2.5794 N-N= 3.206040182069D+02 E-N=-5.698006828985D+02 KE=-3.403490752326D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.175 0.019 70.631 51.876 0.034 77.905 This type of calculation cannot be archived. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 13 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 19:20:06 2017.