Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5432. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_ir c.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(17,18)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=17,102=18/1,23; 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=1,101=17,102=18/23(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=1,101=17,102=18/23(-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 0.57185 -0.37563 1.72982 C 0.20514 0.82196 1.13151 C -1.0518 0.91381 0.35971 C -1.55992 -0.3765 -0.1797 C -0.67964 -1.55407 0.05304 C 0.12151 -1.5986 1.18628 H -1.31516 3.02147 0.57635 H 1.30585 -0.38748 2.53821 H 0.62276 1.7626 1.4957 C -1.67649 2.08656 0.17604 C -2.73068 -0.51409 -0.8166 H -0.88446 -2.45344 -0.53061 H 0.51527 -2.53895 1.55894 H -3.08716 -1.45504 -1.21122 H -2.59762 2.19393 -0.37612 H -3.41754 0.3034 -0.98654 S 1.39786 0.372 -0.78904 O 0.65252 -0.83886 -1.16808 O 2.75902 0.48647 -0.36698 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 0.571853 -0.375627 1.729816 2 6 0 0.205144 0.821963 1.131505 3 6 0 -1.051795 0.913810 0.359705 4 6 0 -1.559921 -0.376501 -0.179695 5 6 0 -0.679637 -1.554073 0.053036 6 6 0 0.121514 -1.598597 1.186278 7 1 0 -1.315159 3.021467 0.576354 8 1 0 1.305848 -0.387484 2.538209 9 1 0 0.622757 1.762604 1.495697 10 6 0 -1.676494 2.086563 0.176040 11 6 0 -2.730676 -0.514087 -0.816602 12 1 0 -0.884458 -2.453436 -0.530614 13 1 0 0.515266 -2.538949 1.558941 14 1 0 -3.087162 -1.455041 -1.211219 15 1 0 -2.597621 2.193931 -0.376123 16 1 0 -3.417539 0.303396 -0.986543 17 16 0 1.397860 0.371999 -0.789044 18 8 0 0.652522 -0.838863 -1.168082 19 8 0 2.759023 0.486466 -0.366981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388047 0.000000 3 C 2.485173 1.477839 0.000000 4 C 2.861939 2.504200 1.487967 0.000000 5 C 2.401365 2.755264 2.514556 1.488536 0.000000 6 C 1.412053 2.422624 2.893452 2.487293 1.388547 7 H 4.053583 2.730812 2.135068 3.489657 4.649012 8 H 1.091965 2.157111 3.463773 3.949652 3.388092 9 H 2.151612 1.091715 2.194323 3.485225 3.844197 10 C 3.678541 2.460221 1.341392 2.491349 3.776650 11 C 4.172543 3.768181 2.498245 1.339869 2.458577 12 H 3.398187 3.831202 3.486978 2.212025 1.091537 13 H 2.170798 3.402147 3.976857 3.464886 2.159982 14 H 4.816971 4.638144 3.495994 2.135358 2.721089 15 H 4.591642 3.465650 2.137693 2.778943 4.232065 16 H 4.873903 4.228341 2.789576 2.136354 3.468000 17 S 2.754249 2.305113 2.759346 3.111274 2.955477 18 O 2.935798 2.871688 2.882827 2.466899 1.943528 19 O 3.150155 2.979986 3.902951 4.408295 4.020522 6 7 8 9 10 6 C 0.000000 7 H 4.876580 0.000000 8 H 2.167293 4.726468 0.000000 9 H 3.412427 2.487056 2.485221 0.000000 10 C 4.223011 1.079287 4.538184 2.670768 0.000000 11 C 3.650024 4.055140 5.250172 4.666429 2.976578 12 H 2.165744 5.602271 4.299218 4.914532 4.662432 13 H 1.085440 5.935837 2.492546 4.303361 5.302036 14 H 4.008017 5.135614 5.873366 5.607507 4.056776 15 H 4.921185 1.799093 5.513085 3.749745 1.079299 16 H 4.567672 3.774991 5.933934 4.961330 2.750004 17 S 3.068258 4.030442 3.414073 2.784710 3.650037 18 O 2.530252 4.670864 3.790405 3.723471 3.973550 19 O 3.703587 4.890304 3.363872 3.108332 4.746472 11 12 13 14 15 11 C 0.000000 12 H 2.692840 0.000000 13 H 4.503267 2.516502 0.000000 14 H 1.080833 2.512354 4.671844 0.000000 15 H 2.746832 4.955483 5.986208 3.775186 0.000000 16 H 1.081175 3.771537 5.479541 1.803255 2.149186 17 S 4.222643 3.641270 3.842606 4.861248 4.410647 18 O 3.416877 2.318517 3.216487 3.790353 4.515359 19 O 5.598219 4.684523 4.230456 6.217722 5.622202 16 17 18 19 16 H 0.000000 17 S 4.819936 0.000000 18 O 4.231207 1.471525 0.000000 19 O 6.210257 1.429687 2.614499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5587533 0.9422749 0.8590483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7644235825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061758044E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54765 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01496 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16325 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26994 0.28008 Alpha virt. eigenvalues -- 0.28576 0.29137 0.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996834 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900565 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008125 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877069 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353801 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838671 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400786 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327570 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827416 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841809 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838105 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839669 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810164 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624147 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628672 Mulliken charges: 1 1 C 0.003166 2 C -0.349703 3 C 0.099435 4 C -0.008125 5 C 0.122931 6 C -0.353801 7 H 0.161329 8 H 0.146558 9 H 0.171413 10 C -0.400786 11 C -0.327570 12 H 0.145136 13 H 0.172584 14 H 0.158191 15 H 0.161895 16 H 0.160331 17 S 1.189836 18 O -0.624147 19 O -0.628672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178291 3 C 0.099435 4 C -0.008125 5 C 0.268067 6 C -0.181217 10 C -0.077562 11 C -0.009048 17 S 1.189836 18 O -0.624147 19 O -0.628672 APT charges: 1 1 C 0.003166 2 C -0.349703 3 C 0.099435 4 C -0.008125 5 C 0.122931 6 C -0.353801 7 H 0.161329 8 H 0.146558 9 H 0.171413 10 C -0.400786 11 C -0.327570 12 H 0.145136 13 H 0.172584 14 H 0.158191 15 H 0.161895 16 H 0.160331 17 S 1.189836 18 O -0.624147 19 O -0.628672 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149725 2 C -0.178291 3 C 0.099435 4 C -0.008125 5 C 0.268067 6 C -0.181217 10 C -0.077562 11 C -0.009048 17 S 1.189836 18 O -0.624147 19 O -0.628672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4729 Y= 0.3382 Z= 0.0807 Tot= 2.4973 N-N= 3.477644235825D+02 E-N=-6.237565103832D+02 KE=-3.449010113812D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.242 15.576 98.103 20.911 3.372 65.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003997 0.000011133 -0.000000664 2 6 0.000004742 -0.000009486 -0.000018019 3 6 0.000005000 -0.000006005 0.000010255 4 6 -0.000001190 0.000000032 0.000002569 5 6 0.000012918 0.000009645 -0.000005652 6 6 -0.000003198 -0.000004572 -0.000001945 7 1 -0.000000113 -0.000000290 -0.000000180 8 1 0.000000590 0.000000763 -0.000000252 9 1 -0.000003058 -0.000004125 0.000000784 10 6 0.000000930 0.000004347 -0.000000785 11 6 -0.000001941 -0.000003313 -0.000001287 12 1 -0.000003191 -0.000003328 0.000003409 13 1 -0.000001263 -0.000000439 0.000000640 14 1 -0.000000195 0.000000123 -0.000000065 15 1 -0.000000311 0.000000509 -0.000000290 16 1 -0.000000407 0.000000180 -0.000000249 17 16 0.000001378 0.000000450 0.000009042 18 8 -0.000005058 0.000004908 0.000003456 19 8 -0.000001635 -0.000000532 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018019 RMS 0.000004827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 17 18 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 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 0.519776 -0.377433 1.747055 2 6 0 0.163513 0.824006 1.132545 3 6 0 -1.103187 0.917490 0.376749 4 6 0 -1.611176 -0.372310 -0.163810 5 6 0 -0.713036 -1.542264 0.051350 6 6 0 0.073054 -1.593052 1.206078 7 1 0 -1.366648 3.024687 0.593929 8 1 0 1.244012 -0.381987 2.564355 9 1 0 0.576633 1.762937 1.506250 10 6 0 -1.729071 2.089689 0.194944 11 6 0 -2.782871 -0.512579 -0.797489 12 1 0 -0.921582 -2.445715 -0.525545 13 1 0 0.450405 -2.538091 1.583032 14 1 0 -3.137248 -1.453169 -1.194906 15 1 0 -2.652158 2.196710 -0.353754 16 1 0 -3.473526 0.303317 -0.961361 17 16 0 1.341325 0.376825 -0.765320 18 8 0 0.586507 -0.844834 -1.135876 19 8 0 2.706025 0.487045 -0.348179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395709 0.000000 3 C 2.487685 1.478004 0.000000 4 C 2.862235 2.502245 1.487899 0.000000 5 C 2.398348 2.745279 2.511672 1.490551 0.000000 6 C 1.403547 2.419868 2.893812 2.490669 1.397824 7 H 4.057427 2.733952 2.134680 3.489062 4.645282 8 H 1.092025 2.161476 3.461735 3.949061 3.389908 9 H 2.154624 1.091748 2.193707 3.483517 3.834623 10 C 3.681447 2.462300 1.341206 2.490791 3.774126 11 C 4.171384 3.767316 2.499054 1.339437 2.462722 12 H 3.394115 3.823320 3.486870 2.214814 1.092027 13 H 2.167985 3.404254 3.976155 3.462974 2.165945 14 H 4.815202 4.636548 3.496789 2.135488 2.727251 15 H 4.593558 3.467189 2.137603 2.778414 4.231339 16 H 4.872925 4.228902 2.790386 2.135628 3.471608 17 S 2.748795 2.277961 2.751777 3.104880 2.927499 18 O 2.921336 2.847751 2.872087 2.449081 1.893337 19 O 3.149129 2.961496 3.901397 4.405758 3.995959 6 7 8 9 10 6 C 0.000000 7 H 4.875549 0.000000 8 H 2.163964 4.722664 0.000000 9 H 3.406810 2.490117 2.483079 0.000000 10 C 4.222869 1.079241 4.534591 2.672557 0.000000 11 C 3.652124 4.056351 5.247365 4.665989 2.977787 12 H 2.171372 5.601482 4.300728 4.907708 4.662728 13 H 1.085168 5.935024 2.498318 4.303565 5.300307 14 H 4.011275 5.136745 5.871535 5.606469 4.057892 15 H 4.921600 1.798940 5.508646 3.751382 1.079172 16 H 4.568614 3.776734 5.929206 4.962196 2.751598 17 S 3.061917 4.023909 3.416431 2.768770 3.644632 18 O 2.511615 4.666929 3.786588 3.712330 3.967922 19 O 3.697980 4.890180 3.372767 3.098567 4.746949 11 12 13 14 15 11 C 0.000000 12 H 2.697288 0.000000 13 H 4.497072 2.517336 0.000000 14 H 1.080848 2.518405 4.665325 0.000000 15 H 2.748496 4.957470 5.982924 3.776832 0.000000 16 H 1.081455 3.776179 5.472182 1.803571 2.151457 17 S 4.219131 3.625600 3.847757 4.857061 4.407865 18 O 3.402588 2.282467 3.205949 3.773580 4.511280 19 O 5.597241 4.668198 4.238968 6.214918 5.624331 16 17 18 19 16 H 0.000000 17 S 4.819401 0.000000 18 O 4.222863 1.483075 0.000000 19 O 6.212616 1.431279 2.624257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5649911 0.9463872 0.8609618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1015614137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.098279 0.005086 0.033907 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603921138554E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071301 -0.001349947 0.000056558 2 6 0.001965988 0.000156529 -0.003555100 3 6 0.000050540 0.000183000 -0.000064804 4 6 -0.000046743 0.000197405 -0.000284505 5 6 0.003644575 0.002019853 -0.004349608 6 6 0.000992116 0.000629012 0.000829887 7 1 0.000006620 0.000008949 -0.000003164 8 1 -0.000229026 0.000059856 0.000106670 9 1 0.000054551 -0.000048046 -0.000073766 10 6 -0.000089500 0.000059501 0.000177143 11 6 -0.000006577 -0.000193642 0.000229047 12 1 0.000135793 0.000019940 -0.000131145 13 1 -0.000273905 0.000021850 0.000088174 14 1 0.000027224 -0.000006478 -0.000015951 15 1 -0.000034333 0.000002015 0.000058749 16 1 -0.000044630 -0.000052373 0.000097661 17 16 -0.001916154 0.001754532 0.003135470 18 8 -0.004098639 -0.002969971 0.003425423 19 8 -0.000209203 -0.000491984 0.000273261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349608 RMS 0.001398728 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 = 0.000005729 at pt 43 Maximum DWI gradient std dev = 0.037617972 at pt 39 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 0.30322 # 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 0.519862 -0.382742 1.746937 2 6 0 0.173440 0.823594 1.115664 3 6 0 -1.103104 0.918268 0.376529 4 6 0 -1.611227 -0.371037 -0.165041 5 6 0 -0.694539 -1.532621 0.031238 6 6 0 0.077058 -1.590047 1.208878 7 1 0 -1.366146 3.025146 0.593402 8 1 0 1.233179 -0.378715 2.573587 9 1 0 0.580417 1.760442 1.501315 10 6 0 -1.729605 2.090046 0.195691 11 6 0 -2.783187 -0.513515 -0.796561 12 1 0 -0.910828 -2.442177 -0.534573 13 1 0 0.435954 -2.540185 1.589814 14 1 0 -3.135827 -1.453739 -1.196416 15 1 0 -2.654112 2.196887 -0.350408 16 1 0 -3.476786 0.301137 -0.955749 17 16 0 1.337451 0.379643 -0.759803 18 8 0 0.571856 -0.855029 -1.123010 19 8 0 2.705525 0.485300 -0.347065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404906 0.000000 3 C 2.490917 1.478124 0.000000 4 C 2.863100 2.500477 1.487882 0.000000 5 C 2.395958 2.735163 2.508587 1.492689 0.000000 6 C 1.393976 2.417363 2.894346 2.494785 1.409077 7 H 4.062188 2.736771 2.134282 3.488461 4.641156 8 H 1.091873 2.166594 3.459400 3.948517 3.392806 9 H 2.158063 1.091806 2.192862 3.481846 3.825037 10 C 3.685261 2.464109 1.340995 2.490194 3.771223 11 C 4.170926 3.766446 2.499764 1.338883 2.467039 12 H 3.390197 3.816305 3.487071 2.217371 1.092802 13 H 2.164784 3.407161 3.975130 3.460588 2.173099 14 H 4.813982 4.634998 3.497504 2.135505 2.733723 15 H 4.596461 3.468480 2.137505 2.777805 4.230226 16 H 4.872925 4.229405 2.791089 2.134794 3.475300 17 S 2.744709 2.251531 2.745483 3.100316 2.900255 18 O 2.909012 2.826336 2.863336 2.432653 1.842599 19 O 3.148883 2.943718 3.900860 4.404633 3.971845 6 7 8 9 10 6 C 0.000000 7 H 4.874593 0.000000 8 H 2.160179 4.718463 0.000000 9 H 3.400687 2.492567 2.480294 0.000000 10 C 4.222993 1.079207 4.530702 2.673854 0.000000 11 C 3.655368 4.057355 5.244737 4.665292 2.978780 12 H 2.177537 5.601005 4.302941 4.902108 4.663124 13 H 1.084749 5.934081 2.505061 4.303963 5.298327 14 H 4.015800 5.137668 5.869992 5.605282 4.058797 15 H 4.922554 1.798791 5.504044 3.752538 1.079052 16 H 4.570776 3.778213 5.924709 4.962623 2.752935 17 S 3.056791 4.017373 3.420156 2.755424 3.639406 18 O 2.494550 4.664513 3.785374 3.705111 3.963478 19 O 3.692812 4.890174 3.382977 3.091696 4.747648 11 12 13 14 15 11 C 0.000000 12 H 2.700760 0.000000 13 H 4.490551 2.517230 0.000000 14 H 1.080860 2.523027 4.658440 0.000000 15 H 2.749907 4.959220 5.979366 3.778207 0.000000 16 H 1.081701 3.779854 5.464662 1.803819 2.153392 17 S 4.216484 3.614990 3.854710 4.854084 4.404833 18 O 3.388143 2.250255 3.196503 3.756428 4.507546 19 O 5.596931 4.656531 4.249237 6.213103 5.626300 16 17 18 19 16 H 0.000000 17 S 4.818862 0.000000 18 O 4.213810 1.497488 0.000000 19 O 6.214931 1.432879 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703110 0.9499663 0.8625513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3868187653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000149 0.000000 0.000106 Rot= 1.000000 0.000000 0.000039 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467861155147E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182119 -0.002530831 0.000166927 2 6 0.004563379 0.000001578 -0.007860272 3 6 -0.000000410 0.000368932 -0.000113608 4 6 -0.000101904 0.000511118 -0.000548791 5 6 0.008482344 0.004532620 -0.009521594 6 6 0.001946853 0.001225998 0.001452961 7 1 0.000020547 0.000023411 -0.000019926 8 1 -0.000488881 0.000137658 0.000312760 9 1 0.000143514 -0.000107637 -0.000188555 10 6 -0.000214654 0.000142489 0.000363453 11 6 -0.000104646 -0.000405706 0.000454906 12 1 0.000369342 0.000125064 -0.000306617 13 1 -0.000608057 -0.000017961 0.000234293 14 1 0.000059691 -0.000015333 -0.000051171 15 1 -0.000080980 0.000003702 0.000125373 16 1 -0.000115552 -0.000097468 0.000212338 17 16 -0.004501273 0.003900751 0.006884018 18 8 -0.009214832 -0.006726886 0.007703556 19 8 -0.000336600 -0.001071496 0.000699949 ------------------------------------------------------------------- Cartesian Forces: Max 0.009521594 RMS 0.003123923 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 = 0.000004618 at pt 69 Maximum DWI gradient std dev = 0.012242499 at pt 67 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.60641 # 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 0.520105 -0.388076 1.747178 2 6 0 0.183258 0.823337 1.098902 3 6 0 -1.103166 0.918982 0.376392 4 6 0 -1.611481 -0.369874 -0.166056 5 6 0 -0.676181 -1.522876 0.011023 6 6 0 0.081113 -1.587217 1.211851 7 1 0 -1.365605 3.025636 0.592781 8 1 0 1.221763 -0.375176 2.583260 9 1 0 0.583925 1.757982 1.496746 10 6 0 -1.730094 2.090378 0.196416 11 6 0 -2.783511 -0.514367 -0.795662 12 1 0 -0.901554 -2.439015 -0.542319 13 1 0 0.420817 -2.542334 1.596627 14 1 0 -3.134452 -1.454239 -1.197848 15 1 0 -2.655987 2.197021 -0.347249 16 1 0 -3.479871 0.299036 -0.950576 17 16 0 1.333806 0.382825 -0.754345 18 8 0 0.557059 -0.865975 -1.110807 19 8 0 2.705151 0.483621 -0.345860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414655 0.000000 3 C 2.494487 1.478532 0.000000 4 C 2.864342 2.498992 1.487879 0.000000 5 C 2.394391 2.725222 2.505690 1.495178 0.000000 6 C 1.384641 2.415360 2.895090 2.499086 1.421134 7 H 4.067181 2.739572 2.133937 3.487947 4.637102 8 H 1.091569 2.172152 3.456936 3.947916 3.396441 9 H 2.161562 1.091959 2.192120 3.480300 3.815661 10 C 3.689308 2.465926 1.340745 2.489638 3.768383 11 C 4.170835 3.765706 2.500352 1.338258 2.471573 12 H 3.386630 3.809641 3.487237 2.219666 1.093750 13 H 2.161794 3.410558 3.973941 3.457871 2.181018 14 H 4.813073 4.633531 3.498076 2.135388 2.740287 15 H 4.599664 3.469823 2.137356 2.777188 4.229140 16 H 4.873377 4.230102 2.791756 2.133961 3.479182 17 S 2.741170 2.225385 2.739501 3.096345 2.873592 18 O 2.897901 2.806478 2.855553 2.416865 1.791899 19 O 3.148824 2.926208 3.900573 4.403873 3.948013 6 7 8 9 10 6 C 0.000000 7 H 4.873875 0.000000 8 H 2.156592 4.714021 0.000000 9 H 3.394752 2.494948 2.477440 0.000000 10 C 4.223303 1.079196 4.526526 2.675075 0.000000 11 C 3.658851 4.058306 5.242014 4.664582 2.979698 12 H 2.183645 5.600554 4.305479 4.896858 4.663434 13 H 1.084297 5.933068 2.512277 4.304567 5.296134 14 H 4.020472 5.138526 5.868370 5.604063 4.059619 15 H 4.923715 1.798706 5.499184 3.753678 1.078991 16 H 4.573253 3.779737 5.920128 4.963098 2.754308 17 S 3.052250 4.010738 3.424431 2.742406 3.634167 18 O 2.478195 4.662991 3.785346 3.699352 3.959788 19 O 3.687873 4.890189 3.393776 3.085255 4.748382 11 12 13 14 15 11 C 0.000000 12 H 2.703742 0.000000 13 H 4.483684 2.516829 0.000000 14 H 1.080867 2.526923 4.651127 0.000000 15 H 2.751174 4.960738 5.975522 3.779438 0.000000 16 H 1.081914 3.783030 5.456830 1.804004 2.155258 17 S 4.214138 3.606184 3.862275 4.851477 4.401759 18 O 3.373775 2.219276 3.187309 3.739102 4.504290 19 O 5.596760 4.646366 4.260028 6.211453 5.628281 16 17 18 19 16 H 0.000000 17 S 4.818403 0.000000 18 O 4.204727 1.513242 0.000000 19 O 6.217254 1.434437 2.649689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751407 0.9533229 0.8639770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6500122977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222482739895E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348721 -0.003658888 0.000415305 2 6 0.007321266 -0.000201691 -0.012386240 3 6 -0.000109689 0.000519692 -0.000129004 4 6 -0.000250520 0.000799667 -0.000717044 5 6 0.013601382 0.007246122 -0.014915375 6 6 0.002888641 0.001753720 0.002077557 7 1 0.000037762 0.000038995 -0.000042033 8 1 -0.000787115 0.000236593 0.000561545 9 1 0.000226012 -0.000165743 -0.000293114 10 6 -0.000323944 0.000227830 0.000564620 11 6 -0.000231470 -0.000605328 0.000687700 12 1 0.000533118 0.000200759 -0.000427252 13 1 -0.000998787 -0.000071313 0.000394583 14 1 0.000091678 -0.000022682 -0.000085004 15 1 -0.000126689 0.000004086 0.000194530 16 1 -0.000183210 -0.000146403 0.000318563 17 16 -0.007037423 0.006683831 0.010832250 18 8 -0.014624690 -0.011165608 0.011724697 19 8 -0.000375046 -0.001673640 0.001223714 ------------------------------------------------------------------- Cartesian Forces: Max 0.014915375 RMS 0.004945994 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 = 0.000002577 at pt 17 Maximum DWI gradient std dev = 0.006570453 at pt 12 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 0.90964 # 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 0.520492 -0.393093 1.747713 2 6 0 0.193171 0.823033 1.082154 3 6 0 -1.103331 0.919636 0.376242 4 6 0 -1.611848 -0.368790 -0.166936 5 6 0 -0.657813 -1.513059 -0.009094 6 6 0 0.085007 -1.584677 1.214694 7 1 0 -1.364961 3.026196 0.592015 8 1 0 1.209596 -0.371293 2.593419 9 1 0 0.587553 1.755516 1.492034 10 6 0 -1.730528 2.090698 0.197181 11 6 0 -2.783855 -0.515183 -0.794739 12 1 0 -0.893439 -2.436023 -0.548998 13 1 0 0.404802 -2.544509 1.603467 14 1 0 -3.133026 -1.454701 -1.199266 15 1 0 -2.657914 2.197078 -0.344019 16 1 0 -3.482934 0.296865 -0.945564 17 16 0 1.330239 0.386335 -0.748859 18 8 0 0.542276 -0.877512 -1.099173 19 8 0 2.704839 0.481917 -0.344565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424454 0.000000 3 C 2.498198 1.479379 0.000000 4 C 2.865894 2.497751 1.487842 0.000000 5 C 2.393553 2.715202 2.502994 1.498149 0.000000 6 C 1.376091 2.413779 2.895985 2.503318 1.433377 7 H 4.072114 2.742616 2.133683 3.487533 4.633166 8 H 1.091127 2.177947 3.454273 3.947165 3.400577 9 H 2.164807 1.092274 2.191523 3.478824 3.806298 10 C 3.693299 2.467949 1.340457 2.489126 3.765678 11 C 4.171052 3.765133 2.500812 1.337597 2.476499 12 H 3.383437 3.803002 3.487202 2.221607 1.094933 13 H 2.159348 3.414219 3.972512 3.454702 2.189382 14 H 4.812472 4.632120 3.498480 2.135156 2.747106 15 H 4.602890 3.471405 2.137139 2.776561 4.228202 16 H 4.874136 4.231104 2.792405 2.133148 3.483405 17 S 2.737895 2.199145 2.733592 3.092688 2.847332 18 O 2.887888 2.787816 2.848617 2.401690 1.741381 19 O 3.148752 2.908671 3.900426 4.403299 3.924271 6 7 8 9 10 6 C 0.000000 7 H 4.873426 0.000000 8 H 2.153574 4.709235 0.000000 9 H 3.389153 2.497393 2.474531 0.000000 10 C 4.223728 1.079208 4.521912 2.676283 0.000000 11 C 3.662240 4.059275 5.239081 4.663882 2.980607 12 H 2.189237 5.600008 4.308208 4.891641 4.663551 13 H 1.083832 5.931935 2.520033 4.305349 5.293622 14 H 4.024902 5.139375 5.866566 5.602793 4.060408 15 H 4.924923 1.798700 5.493879 3.754880 1.079008 16 H 4.575710 3.781429 5.915292 4.963709 2.755836 17 S 3.048119 4.003862 3.429195 2.729073 3.628793 18 O 2.462349 4.662254 3.786398 3.694488 3.956823 19 O 3.683153 4.890175 3.405211 3.078644 4.749121 11 12 13 14 15 11 C 0.000000 12 H 2.706231 0.000000 13 H 4.476281 2.516010 0.000000 14 H 1.080859 2.530137 4.643191 0.000000 15 H 2.752339 4.961957 5.971230 3.780564 0.000000 16 H 1.082073 3.785687 5.448437 1.804101 2.157157 17 S 4.211960 3.598665 3.870364 4.849022 4.398642 18 O 3.359629 2.189275 3.178372 3.721695 4.501619 19 O 5.596662 4.637216 4.271329 6.209804 5.630355 16 17 18 19 16 H 0.000000 17 S 4.818021 0.000000 18 O 4.195840 1.530005 0.000000 19 O 6.219645 1.436007 2.663487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796296 0.9565384 0.8652826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8999539423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127552686200E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558152 -0.004368998 0.000751817 2 6 0.009864093 -0.000448005 -0.016389482 3 6 -0.000208886 0.000622177 -0.000214080 4 6 -0.000375500 0.001015570 -0.000834920 5 6 0.018016126 0.009592593 -0.019437690 6 6 0.003557209 0.002036758 0.002454346 7 1 0.000059764 0.000055801 -0.000069795 8 1 -0.001088777 0.000343480 0.000803497 9 1 0.000321996 -0.000215717 -0.000417122 10 6 -0.000386516 0.000304963 0.000801730 11 6 -0.000351560 -0.000791989 0.000940864 12 1 0.000628576 0.000262048 -0.000493305 13 1 -0.001388827 -0.000113986 0.000529492 14 1 0.000126718 -0.000030671 -0.000115274 15 1 -0.000173670 -0.000001027 0.000274684 16 1 -0.000249381 -0.000198875 0.000418086 17 16 -0.009323353 0.009633234 0.014488373 18 8 -0.019153044 -0.015400993 0.014766120 19 8 -0.000433120 -0.002296362 0.001742660 ------------------------------------------------------------------- Cartesian Forces: Max 0.019437690 RMS 0.006534693 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 = 0.000006744 at pt 27 Maximum DWI gradient std dev = 0.005464762 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 1.21288 # 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 0.521001 -0.397584 1.748466 2 6 0 0.203372 0.822551 1.065269 3 6 0 -1.103529 0.920243 0.375982 4 6 0 -1.612228 -0.367760 -0.167756 5 6 0 -0.639420 -1.503237 -0.028927 6 6 0 0.088606 -1.582469 1.217203 7 1 0 -1.364161 3.026852 0.591067 8 1 0 1.196482 -0.366973 2.604105 9 1 0 0.591689 1.753030 1.486667 10 6 0 -1.730905 2.091016 0.198048 11 6 0 -2.784221 -0.516013 -0.793735 12 1 0 -0.886212 -2.433041 -0.554848 13 1 0 0.387722 -2.546655 1.610287 14 1 0 -3.131453 -1.455166 -1.200713 15 1 0 -2.660026 2.197023 -0.340430 16 1 0 -3.486128 0.294486 -0.940425 17 16 0 1.326608 0.390185 -0.743233 18 8 0 0.527689 -0.889547 -1.088097 19 8 0 2.704509 0.480091 -0.343177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434007 0.000000 3 C 2.501894 1.480759 0.000000 4 C 2.867658 2.496717 1.487742 0.000000 5 C 2.393359 2.704968 2.500520 1.501645 0.000000 6 C 1.368633 2.412546 2.896965 2.507283 1.445385 7 H 4.076785 2.746083 2.133541 3.487226 4.629401 8 H 1.090564 2.183862 3.451305 3.946146 3.405067 9 H 2.167643 1.092775 2.191100 3.477372 3.796831 10 C 3.697027 2.470324 1.340139 2.488670 3.763179 11 C 4.171487 3.764753 2.501159 1.336935 2.481878 12 H 3.380619 3.796163 3.486859 2.223135 1.096374 13 H 2.157629 3.417980 3.970733 3.450917 2.197900 14 H 4.812126 4.630737 3.498716 2.134829 2.754201 15 H 4.605910 3.473357 2.136843 2.775934 4.227506 16 H 4.875056 4.232501 2.793076 2.132389 3.488034 17 S 2.734619 2.172391 2.727484 3.089080 2.821444 18 O 2.878916 2.770099 2.842488 2.387161 1.691331 19 O 3.148490 2.890794 3.900266 4.402709 3.900539 6 7 8 9 10 6 C 0.000000 7 H 4.873236 0.000000 8 H 2.151352 4.703963 0.000000 9 H 3.383970 2.500015 2.471610 0.000000 10 C 4.224191 1.079237 4.516682 2.677539 0.000000 11 C 3.665288 4.060313 5.235793 4.663213 2.981562 12 H 2.194063 5.599285 4.311059 4.886222 4.663417 13 H 1.083347 5.930590 2.528395 4.306295 5.290652 14 H 4.028810 5.140261 5.864454 5.601457 4.061217 15 H 4.926029 1.798769 5.487897 3.756203 1.079103 16 H 4.577886 3.783389 5.909996 4.964545 2.757617 17 S 3.044228 3.996575 3.434369 2.714757 3.623151 18 O 2.446905 4.662282 3.788498 3.690083 3.954640 19 O 3.678572 4.890080 3.417328 3.071272 4.749832 11 12 13 14 15 11 C 0.000000 12 H 2.708229 0.000000 13 H 4.468115 2.514682 0.000000 14 H 1.080838 2.532684 4.634400 0.000000 15 H 2.753448 4.962851 5.966285 3.781642 0.000000 16 H 1.082174 3.787827 5.439203 1.804114 2.159186 17 S 4.209830 3.592028 3.878865 4.846537 4.395472 18 O 3.345882 2.160057 3.169680 3.704313 4.499717 19 O 5.596551 4.628652 4.283074 6.207982 5.632593 16 17 18 19 16 H 0.000000 17 S 4.817725 0.000000 18 O 4.187418 1.547552 0.000000 19 O 6.222149 1.437615 2.677566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5838990 0.9596899 0.8665039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1435234644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558680605360E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744602 -0.004449813 0.001047640 2 6 0.011907812 -0.000787355 -0.019345157 3 6 -0.000222573 0.000670756 -0.000413929 4 6 -0.000390408 0.001142349 -0.000930634 5 6 0.020903743 0.011088721 -0.022149781 6 6 0.003771470 0.002043227 0.002419653 7 1 0.000086471 0.000072193 -0.000100971 8 1 -0.001358219 0.000445332 0.000996745 9 1 0.000438066 -0.000251024 -0.000569331 10 6 -0.000388683 0.000364454 0.001080032 11 6 -0.000445439 -0.000970244 0.001213374 12 1 0.000656655 0.000305865 -0.000508171 13 1 -0.001723217 -0.000132934 0.000615630 14 1 0.000164265 -0.000040201 -0.000140005 15 1 -0.000222011 -0.000012705 0.000370041 16 1 -0.000311726 -0.000253630 0.000511889 17 16 -0.011260738 0.012277345 0.017454602 18 8 -0.021767747 -0.018576948 0.016269653 19 8 -0.000582325 -0.002935391 0.002178719 ------------------------------------------------------------------- Cartesian Forces: Max 0.022149781 RMS 0.007618009 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 = 0.000009407 at pt 28 Maximum DWI gradient std dev = 0.004711303 at pt 25 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 1.51612 # 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 0.521592 -0.401447 1.749347 2 6 0 0.214079 0.821792 1.047990 3 6 0 -1.103668 0.920815 0.375521 4 6 0 -1.612532 -0.366763 -0.168579 5 6 0 -0.621121 -1.493524 -0.048268 6 6 0 0.091831 -1.580568 1.219267 7 1 0 -1.363139 3.027621 0.589898 8 1 0 1.182142 -0.362096 2.615380 9 1 0 0.596707 1.750502 1.480143 10 6 0 -1.731216 2.091340 0.199089 11 6 0 -2.784613 -0.516913 -0.792585 12 1 0 -0.879719 -2.430010 -0.560031 13 1 0 0.369322 -2.548693 1.617090 14 1 0 -3.129641 -1.455686 -1.202228 15 1 0 -2.662457 2.196823 -0.336150 16 1 0 -3.489604 0.291762 -0.934857 17 16 0 1.322768 0.394432 -0.737329 18 8 0 0.513565 -0.902003 -1.077664 19 8 0 2.704074 0.478026 -0.341680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443183 0.000000 3 C 2.505443 1.482726 0.000000 4 C 2.869517 2.495839 1.487564 0.000000 5 C 2.393710 2.694444 2.498296 1.505643 0.000000 6 C 1.362353 2.411558 2.897938 2.510835 1.456888 7 H 4.081058 2.750118 2.133521 3.487023 4.625862 8 H 1.089902 2.189851 3.447863 3.944699 3.409825 9 H 2.170022 1.093464 2.190855 3.475893 3.787195 10 C 3.700328 2.473168 1.339803 2.488280 3.760950 11 C 4.172019 3.764572 2.501422 1.336302 2.487664 12 H 3.378160 3.788976 3.486178 2.224238 1.098080 13 H 2.156698 3.421716 3.968461 3.446328 2.206303 14 H 4.811935 4.629347 3.498803 2.134433 2.761473 15 H 4.608522 3.475776 2.136468 2.775320 4.227126 16 H 4.875980 4.234370 2.793831 2.131722 3.493062 17 S 2.731093 2.144573 2.720865 3.085268 2.796048 18 O 2.870995 2.753101 2.837226 2.373437 1.642274 19 O 3.147871 2.872183 3.899915 4.401900 3.876857 6 7 8 9 10 6 C 0.000000 7 H 4.873238 0.000000 8 H 2.150018 4.698001 0.000000 9 H 3.379198 2.502912 2.468718 0.000000 10 C 4.224591 1.079276 4.510595 2.678899 0.000000 11 C 3.667811 4.061474 5.231953 4.662594 2.982623 12 H 2.198036 5.598372 4.314020 4.880453 4.663036 13 H 1.082834 5.928897 2.537413 4.307381 5.287049 14 H 4.032012 5.141235 5.861872 5.600038 4.062102 15 H 4.926876 1.798894 5.480925 3.757696 1.079267 16 H 4.579579 3.785718 5.903975 4.965691 2.759754 17 S 3.040411 3.988649 3.439879 2.698754 3.617070 18 O 2.431913 4.663124 3.791710 3.685793 3.953383 19 O 3.673986 4.889836 3.430202 3.062552 4.750475 11 12 13 14 15 11 C 0.000000 12 H 2.709731 0.000000 13 H 4.458920 2.512776 0.000000 14 H 1.080809 2.534536 4.624496 0.000000 15 H 2.754563 4.963452 5.960432 3.782747 0.000000 16 H 1.082224 3.789463 5.428805 1.804060 2.161454 17 S 4.207633 3.586063 3.887715 4.843864 4.392218 18 O 3.332798 2.131663 3.161343 3.687145 4.498854 19 O 5.596329 4.620381 4.295215 6.205805 5.635065 16 17 18 19 16 H 0.000000 17 S 4.817518 0.000000 18 O 4.179812 1.565688 0.000000 19 O 6.224806 1.439282 2.691557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880549 0.9628498 0.8676714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3859334302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103423740337E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-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 0.000839279 -0.003945407 0.001185028 2 6 0.013273182 -0.001207519 -0.021028187 3 6 -0.000090427 0.000671612 -0.000726183 4 6 -0.000264395 0.001180911 -0.001011626 5 6 0.021681625 0.011408783 -0.022546564 6 6 0.003511861 0.001858985 0.002017690 7 1 0.000117035 0.000085607 -0.000131170 8 1 -0.001568448 0.000531842 0.001111281 9 1 0.000567263 -0.000267903 -0.000740223 10 6 -0.000328899 0.000395693 0.001394088 11 6 -0.000502555 -0.001144231 0.001496053 12 1 0.000619259 0.000322906 -0.000475439 13 1 -0.001960728 -0.000120556 0.000646537 14 1 0.000200630 -0.000051887 -0.000155951 15 1 -0.000269458 -0.000029468 0.000480471 16 1 -0.000365339 -0.000307148 0.000597395 17 16 -0.012762266 0.014340986 0.019486531 18 8 -0.021842213 -0.020141153 0.015907254 19 8 -0.000855406 -0.003582055 0.002493014 ------------------------------------------------------------------- Cartesian Forces: Max 0.022546564 RMS 0.008046111 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 = 0.000010608 at pt 19 Maximum DWI gradient std dev = 0.004273965 at pt 25 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 1.81934 # 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 0.522210 -0.404640 1.750252 2 6 0 0.225570 0.820661 1.029933 3 6 0 -1.103625 0.921372 0.374753 4 6 0 -1.612673 -0.365780 -0.169459 5 6 0 -0.603217 -1.484126 -0.066838 6 6 0 0.094620 -1.578894 1.220854 7 1 0 -1.361790 3.028515 0.588466 8 1 0 1.166171 -0.356480 2.627331 9 1 0 0.603021 1.747903 1.471913 10 6 0 -1.731447 2.091668 0.200405 11 6 0 -2.785032 -0.517952 -0.791200 12 1 0 -0.873951 -2.426979 -0.564607 13 1 0 0.349252 -2.550513 1.623962 14 1 0 -3.127496 -1.456327 -1.203827 15 1 0 -2.665367 2.196440 -0.330735 16 1 0 -3.493527 0.288529 -0.928528 17 16 0 1.318551 0.399205 -0.730979 18 8 0 0.500314 -0.914818 -1.068115 19 8 0 2.703429 0.475560 -0.340031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451970 0.000000 3 C 2.508713 1.485316 0.000000 4 C 2.871328 2.495060 1.487298 0.000000 5 C 2.394512 2.683624 2.496364 1.510044 0.000000 6 C 1.357191 2.410698 2.898795 2.513856 1.467688 7 H 4.084820 2.754855 2.133629 3.486923 4.622638 8 H 1.089162 2.195922 3.443688 3.942601 3.414801 9 H 2.171967 1.094346 2.190789 3.474343 3.777403 10 C 3.703045 2.476588 1.339459 2.487962 3.759072 11 C 4.172489 3.764590 2.501645 1.335718 2.493694 12 H 3.376047 3.781358 3.485198 2.224948 1.100020 13 H 2.156533 3.425344 3.965521 3.440722 2.214313 14 H 4.811754 4.627895 3.498774 2.133986 2.768665 15 H 4.610506 3.478751 2.136013 2.774733 4.227135 16 H 4.876729 4.236793 2.794757 2.131177 3.498387 17 S 2.727055 2.114956 2.713344 3.081003 2.771499 18 O 2.864254 2.736636 2.833034 2.360877 1.595133 19 O 3.146705 2.852311 3.899144 4.400647 3.853429 6 7 8 9 10 6 C 0.000000 7 H 4.873322 0.000000 8 H 2.149580 4.691029 0.000000 9 H 3.374772 2.506178 2.465879 0.000000 10 C 4.224792 1.079315 4.503287 2.680419 0.000000 11 C 3.669654 4.062822 5.227278 4.662047 2.983863 12 H 2.201193 5.597319 4.317121 4.874269 4.662479 13 H 1.082301 5.926674 2.547133 4.308584 5.282581 14 H 4.034369 5.142357 5.858585 5.598521 4.063138 15 H 4.927282 1.799054 5.472499 3.759400 1.079488 16 H 4.580602 3.788549 5.896860 4.967253 2.762377 17 S 3.036533 3.979752 3.445653 2.680243 3.610317 18 O 2.417636 4.664929 3.796239 3.681355 3.953335 19 O 3.669200 4.889345 3.443935 3.051838 4.751000 11 12 13 14 15 11 C 0.000000 12 H 2.710712 0.000000 13 H 4.448376 2.510243 0.000000 14 H 1.080782 2.535593 4.613178 0.000000 15 H 2.755770 4.963856 5.953346 3.783987 0.000000 16 H 1.082236 3.790594 5.416854 1.803965 2.164100 17 S 4.205258 3.580790 3.896937 4.840859 4.388832 18 O 3.320796 2.104461 3.153664 3.670512 4.499466 19 O 5.595876 4.612246 4.307729 6.203065 5.637862 16 17 18 19 16 H 0.000000 17 S 4.817403 0.000000 18 O 4.173523 1.584244 0.000000 19 O 6.227647 1.441027 2.704991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921802 0.9660883 0.8688088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6300256560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151211602541E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794690 -0.003035105 0.001092875 2 6 0.013849446 -0.001638057 -0.021397090 3 6 0.000219720 0.000636708 -0.001125851 4 6 -0.000016244 0.001140025 -0.001071653 5 6 0.020071837 0.010405543 -0.020550080 6 6 0.002852440 0.001598544 0.001426460 7 1 0.000150286 0.000093140 -0.000155041 8 1 -0.001698155 0.000595172 0.001127852 9 1 0.000693309 -0.000264386 -0.000906183 10 6 -0.000210108 0.000387757 0.001734588 11 6 -0.000519826 -0.001311700 0.001776229 12 1 0.000519392 0.000301698 -0.000399370 13 1 -0.002071463 -0.000074181 0.000629636 14 1 0.000229968 -0.000065958 -0.000157948 15 1 -0.000311886 -0.000048738 0.000602192 16 1 -0.000403340 -0.000354330 0.000667135 17 16 -0.013720241 0.015722086 0.020420823 18 8 -0.019182820 -0.019864779 0.013604252 19 8 -0.001247005 -0.004223440 0.002681176 ------------------------------------------------------------------- Cartesian Forces: Max 0.021397090 RMS 0.007792464 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= -0.0014109597 Current lowest Hessian eigenvalue = 0.0001625633 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010724 at pt 19 Maximum DWI gradient std dev = 0.004582245 at pt 36 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.12249 # 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 0.522769 -0.407122 1.751033 2 6 0 0.238192 0.819064 1.010584 3 6 0 -1.103215 0.921934 0.373519 4 6 0 -1.612557 -0.364790 -0.170458 5 6 0 -0.586285 -1.475416 -0.084180 6 6 0 0.096867 -1.577340 1.221993 7 1 0 -1.359941 3.029545 0.586721 8 1 0 1.148025 -0.349846 2.640025 9 1 0 0.611144 1.745210 1.461316 10 6 0 -1.731559 2.091992 0.202158 11 6 0 -2.785488 -0.519226 -0.789444 12 1 0 -0.869080 -2.424137 -0.568511 13 1 0 0.327079 -2.551940 1.631117 14 1 0 -3.124916 -1.457189 -1.205474 15 1 0 -2.668984 2.195814 -0.323515 16 1 0 -3.498087 0.284569 -0.921037 17 16 0 1.313748 0.404743 -0.723971 18 8 0 0.488625 -0.927924 -1.059927 19 8 0 2.702430 0.472445 -0.338147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460404 0.000000 3 C 2.511524 1.488558 0.000000 4 C 2.872897 2.494322 1.486943 0.000000 5 C 2.395676 2.672623 2.494793 1.514652 0.000000 6 C 1.353029 2.409859 2.899392 2.516213 1.477557 7 H 4.087896 2.760419 2.133867 3.486925 4.619884 8 H 1.088362 2.202096 3.438394 3.939524 3.419947 9 H 2.173540 1.095444 2.190915 3.472698 3.767602 10 C 3.704940 2.480689 1.339111 2.487726 3.757665 11 C 4.172668 3.764806 2.501893 1.335201 2.499638 12 H 3.374296 3.773320 3.484024 2.225335 1.102098 13 H 2.157063 3.428795 3.961703 3.433873 2.221572 14 H 4.811359 4.626309 3.498674 2.133500 2.775298 15 H 4.611541 3.482375 2.135477 2.774195 4.227629 16 H 4.877056 4.239885 2.795983 2.130788 3.503779 17 S 2.722209 2.082586 2.704382 3.076008 2.748537 18 O 2.859003 2.720607 2.830317 2.350158 1.551534 19 O 3.144716 2.830493 3.897620 4.398659 3.830706 6 7 8 9 10 6 C 0.000000 7 H 4.873320 0.000000 8 H 2.149998 4.682545 0.000000 9 H 3.370622 2.509902 2.463099 0.000000 10 C 4.224596 1.079348 4.494193 2.682162 0.000000 11 C 3.670621 4.064455 5.221348 4.661620 2.985382 12 H 2.203638 5.596262 4.320428 4.867721 4.661890 13 H 1.081769 5.923662 2.557551 4.309875 5.276933 14 H 4.035706 5.143723 5.854237 5.596898 4.064426 15 H 4.926989 1.799230 5.461915 3.761370 1.079758 16 H 4.580718 3.792083 5.888124 4.969392 2.765677 17 S 3.032529 3.969397 3.451571 2.658191 3.602558 18 O 2.404657 4.667998 3.802451 3.676591 3.954993 19 O 3.663962 4.888456 3.458591 3.038334 4.751328 11 12 13 14 15 11 C 0.000000 12 H 2.711110 0.000000 13 H 4.436115 2.507088 0.000000 14 H 1.080771 2.535647 4.600108 0.000000 15 H 2.757192 4.964234 5.944589 3.785519 0.000000 16 H 1.082220 3.791179 5.402885 1.803852 2.167326 17 S 4.202588 3.576516 3.906652 4.837394 4.385254 18 O 3.310590 2.079303 3.147259 3.654994 4.502281 19 O 5.595027 4.604230 4.320556 6.199492 5.641126 16 17 18 19 16 H 0.000000 17 S 4.817368 0.000000 18 O 4.169328 1.603028 0.000000 19 O 6.230688 1.442872 2.717156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963227 0.9694772 0.8699323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8752250747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000331 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195228986491E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-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 0.000590837 -0.001918686 0.000751404 2 6 0.013537334 -0.001969841 -0.020443401 3 6 0.000704418 0.000578087 -0.001580942 4 6 0.000307214 0.001024869 -0.001101390 5 6 0.016230046 0.008164574 -0.016509454 6 6 0.001887545 0.001344786 0.000859948 7 1 0.000184354 0.000091763 -0.000166256 8 1 -0.001725230 0.000628163 0.001033259 9 1 0.000791590 -0.000238997 -0.001031513 10 6 -0.000036107 0.000331041 0.002089687 11 6 -0.000501523 -0.001460072 0.002038252 12 1 0.000367104 0.000236692 -0.000287897 13 1 -0.002031399 0.000004576 0.000580535 14 1 0.000244392 -0.000082339 -0.000138440 15 1 -0.000342846 -0.000067484 0.000727775 16 1 -0.000417104 -0.000388401 0.000708444 17 16 -0.013985428 0.016388111 0.020075348 18 8 -0.014088630 -0.017827615 0.009635811 19 8 -0.001716567 -0.004839228 0.002758830 ------------------------------------------------------------------- Cartesian Forces: Max 0.020443401 RMS 0.006955997 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 = 0.000009796 at pt 29 Maximum DWI gradient std dev = 0.005455280 at pt 36 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 = 0.30298 NET REACTION COORDINATE UP TO THIS POINT = 2.42548 # 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 0.523121 -0.408774 1.751458 2 6 0 0.252247 0.816931 0.989486 3 6 0 -1.102135 0.922524 0.371553 4 6 0 -1.612048 -0.363796 -0.171652 5 6 0 -0.571321 -1.468048 -0.099529 6 6 0 0.098320 -1.575776 1.222783 7 1 0 -1.357310 3.030699 0.584660 8 1 0 1.127202 -0.341828 2.653300 9 1 0 0.621648 1.742450 1.447653 10 6 0 -1.731472 2.092283 0.204618 11 6 0 -2.785994 -0.520872 -0.787105 12 1 0 -0.865492 -2.421849 -0.571521 13 1 0 0.302514 -2.552658 1.638931 14 1 0 -3.121834 -1.458441 -1.206973 15 1 0 -2.673612 2.194865 -0.313451 16 1 0 -3.503467 0.279608 -0.911935 17 16 0 1.308131 0.411402 -0.716134 18 8 0 0.479657 -0.941157 -1.053906 19 8 0 2.700865 0.468283 -0.335894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468444 0.000000 3 C 2.513553 1.492428 0.000000 4 C 2.873903 2.493582 1.486506 0.000000 5 C 2.397085 2.661831 2.493695 1.519107 0.000000 6 C 1.349758 2.408977 2.899516 2.517678 1.486113 7 H 4.089916 2.766826 2.134228 3.487046 4.617858 8 H 1.087526 2.208290 3.431457 3.935012 3.425115 9 H 2.174804 1.096795 2.191278 3.470996 3.758223 10 C 3.705562 2.485494 1.338756 2.487602 3.756915 11 C 4.172182 3.765222 2.502251 1.334768 2.504931 12 H 3.372973 3.765073 3.482846 2.225494 1.104106 13 H 2.158139 3.431972 3.956788 3.425620 2.227601 14 H 4.810385 4.624518 3.498560 2.132977 2.780583 15 H 4.611062 3.486689 2.134859 2.773766 4.228750 16 H 4.876571 4.243761 2.797691 2.130600 3.508816 17 S 2.716237 2.046578 2.693268 3.069990 2.728530 18 O 2.855764 2.705188 2.829718 2.342423 1.514267 19 O 3.141470 2.806050 3.894820 4.395514 3.809520 6 7 8 9 10 6 C 0.000000 7 H 4.872953 0.000000 8 H 2.151187 4.671831 0.000000 9 H 3.366759 2.514083 2.460363 0.000000 10 C 4.223678 1.079376 4.482516 2.684155 0.000000 11 C 3.670387 4.066513 5.213592 4.661415 2.987325 12 H 2.205515 5.595437 4.323977 4.861073 4.661513 13 H 1.081282 5.919491 2.568428 4.311193 5.269708 14 H 4.035700 5.145470 5.848319 5.595212 4.066121 15 H 4.925583 1.799409 5.448175 3.763629 1.080068 16 H 4.579557 3.796615 5.877089 4.972337 2.769918 17 S 3.028518 3.956937 3.457336 2.631524 3.593373 18 O 2.394049 4.672792 3.810759 3.671472 3.959133 19 O 3.657989 4.886940 3.473899 3.021206 4.751330 11 12 13 14 15 11 C 0.000000 12 H 2.710815 0.000000 13 H 4.421841 2.503486 0.000000 14 H 1.080793 2.534370 4.585045 0.000000 15 H 2.759023 4.964872 5.933641 3.787602 0.000000 16 H 1.082183 3.791130 5.386478 1.803748 2.171417 17 S 4.199528 3.573914 3.917046 4.833407 4.381458 18 O 3.303376 2.057807 3.143196 3.641668 4.508438 19 O 5.593535 4.596442 4.333370 6.194745 5.645050 16 17 18 19 16 H 0.000000 17 S 4.817384 0.000000 18 O 4.168417 1.621690 0.000000 19 O 6.233872 1.444827 2.726871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004564 0.9730775 0.8710500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1154377931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232546246548E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238522 -0.000783230 0.000202403 2 6 0.012222226 -0.002057913 -0.018121671 3 6 0.001299150 0.000504410 -0.002044850 4 6 0.000651308 0.000829050 -0.001103458 5 6 0.011036981 0.005163311 -0.011374005 6 6 0.000717741 0.001139154 0.000497014 7 1 0.000215155 0.000078492 -0.000156282 8 1 -0.001623656 0.000622094 0.000823768 9 1 0.000826665 -0.000190048 -0.001066162 10 6 0.000182462 0.000223226 0.002436778 11 6 -0.000457397 -0.001564830 0.002260922 12 1 0.000193109 0.000139492 -0.000160913 13 1 -0.001826603 0.000106157 0.000517342 14 1 0.000233835 -0.000100408 -0.000087992 15 1 -0.000351855 -0.000081633 0.000842421 16 1 -0.000396824 -0.000400413 0.000705207 17 16 -0.013364769 0.016268120 0.018195917 18 8 -0.007613226 -0.014503148 0.004886728 19 8 -0.002182823 -0.005391886 0.002746832 ------------------------------------------------------------------- Cartesian Forces: Max 0.018195917 RMS 0.005779358 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 = 0.000007788 at pt 33 Maximum DWI gradient std dev = 0.006719267 at pt 36 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 = 0.30260 NET REACTION COORDINATE UP TO THIS POINT = 2.72808 # 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 0.523003 -0.409360 1.751166 2 6 0 0.267510 0.814380 0.966912 3 6 0 -1.099976 0.923154 0.368474 4 6 0 -1.610938 -0.362870 -0.173161 5 6 0 -0.559562 -1.462882 -0.111938 6 6 0 0.098468 -1.574061 1.223425 7 1 0 -1.353533 3.031877 0.582505 8 1 0 1.103963 -0.332196 2.666282 9 1 0 0.634653 1.739835 1.430872 10 6 0 -1.731045 2.092479 0.208176 11 6 0 -2.786562 -0.523053 -0.783886 12 1 0 -0.863590 -2.420615 -0.573378 13 1 0 0.276069 -2.552142 1.647862 14 1 0 -3.118386 -1.460339 -1.207739 15 1 0 -2.679512 2.193544 -0.299244 16 1 0 -3.509667 0.273446 -0.900943 17 16 0 1.301604 0.419525 -0.707635 18 8 0 0.474954 -0.954143 -1.050963 19 8 0 2.698471 0.462509 -0.333094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475761 0.000000 3 C 2.514258 1.496656 0.000000 4 C 2.873831 2.492840 1.486038 0.000000 5 C 2.398544 2.652148 2.493193 1.522881 0.000000 6 C 1.347319 2.408117 2.898844 2.517838 1.492836 7 H 4.090143 2.773597 2.134669 3.487347 4.616871 8 H 1.086695 2.214079 3.422451 3.928622 3.429909 9 H 2.175798 1.098418 2.191939 3.469434 3.750175 10 C 3.704154 2.490671 1.338381 2.487686 3.757051 11 C 4.170448 3.765817 2.502803 1.334442 2.508848 12 H 3.372135 3.757269 3.481918 2.225537 1.105718 13 H 2.159436 3.434710 3.950698 3.416114 2.231964 14 H 4.808263 4.622526 3.498495 2.132414 2.783589 15 H 4.608188 3.491444 2.134168 2.773626 4.230688 16 H 4.874663 4.248360 2.800027 2.130666 3.512903 17 S 2.709054 2.007329 2.679411 3.062794 2.713347 18 O 2.855000 2.691194 2.831863 2.339035 1.486878 19 O 3.136393 2.779101 3.890064 4.390654 3.790887 6 7 8 9 10 6 C 0.000000 7 H 4.871730 0.000000 8 H 2.152925 4.658154 0.000000 9 H 3.363397 2.518329 2.457601 0.000000 10 C 4.221536 1.079401 4.467506 2.686238 0.000000 11 C 3.668421 4.069167 5.203487 4.661602 2.989868 12 H 2.206969 5.595156 4.327604 4.855007 4.661686 13 H 1.080893 5.913700 2.578905 4.312394 5.260580 14 H 4.033813 5.147784 5.840290 5.593630 4.068420 15 H 4.922453 1.799584 5.430321 3.766011 1.080406 16 H 4.576556 3.802430 5.863231 4.976249 2.775341 17 S 3.025048 3.941903 3.462291 2.600241 3.582520 18 O 2.387233 4.679736 3.821045 3.666405 3.966581 19 O 3.651081 4.884538 3.488592 3.000414 4.750831 11 12 13 14 15 11 C 0.000000 12 H 2.709774 0.000000 13 H 4.405713 2.500006 0.000000 14 H 1.080862 2.531531 4.568240 0.000000 15 H 2.761565 4.966204 5.920153 3.790625 0.000000 16 H 1.082125 3.790381 5.367695 1.803673 2.176689 17 S 4.196114 3.573861 3.928218 4.829111 4.377581 18 O 3.300705 2.042138 3.142740 3.632204 4.519255 19 O 5.591076 4.588946 4.345152 6.188552 5.649808 16 17 18 19 16 H 0.000000 17 S 4.817369 0.000000 18 O 4.172132 1.639570 0.000000 19 O 6.236921 1.446847 2.732447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044039 0.9768906 0.8721654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3382753273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262134013799E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206663 0.000175833 -0.000408786 2 6 0.009878447 -0.001747334 -0.014479556 3 6 0.001820373 0.000420248 -0.002422092 4 6 0.000965537 0.000552624 -0.001113023 5 6 0.006235748 0.002364138 -0.006748740 6 6 -0.000488772 0.001005073 0.000398284 7 1 0.000233360 0.000052028 -0.000114131 8 1 -0.001377902 0.000567285 0.000532078 9 1 0.000756857 -0.000119122 -0.000956206 10 6 0.000405115 0.000086243 0.002722918 11 6 -0.000395372 -0.001597636 0.002416610 12 1 0.000058735 0.000044656 -0.000059838 13 1 -0.001483168 0.000202982 0.000452112 14 1 0.000189516 -0.000118761 -0.000001485 15 1 -0.000323973 -0.000084444 0.000916490 16 1 -0.000337175 -0.000381158 0.000648047 17 16 -0.011707628 0.015214725 0.014601805 18 8 -0.001703951 -0.010822933 0.000962840 19 8 -0.002519086 -0.005814447 0.002652674 ------------------------------------------------------------------- Cartesian Forces: Max 0.015214725 RMS 0.004565443 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 = 0.000005151 at pt 33 Maximum DWI gradient std dev = 0.007476230 at pt 36 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 = 0.30215 NET REACTION COORDINATE UP TO THIS POINT = 3.03023 # 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 0.522046 -0.408641 1.749828 2 6 0 0.282676 0.811991 0.944621 3 6 0 -1.096474 0.923804 0.363951 4 6 0 -1.608954 -0.362175 -0.175221 5 6 0 -0.551247 -1.460286 -0.121319 6 6 0 0.096639 -1.572019 1.224196 7 1 0 -1.348387 3.032816 0.581070 8 1 0 1.080051 -0.321277 2.677312 9 1 0 0.648879 1.737872 1.412745 10 6 0 -1.730139 2.092523 0.213261 11 6 0 -2.787189 -0.525920 -0.779453 12 1 0 -0.863004 -2.420693 -0.574351 13 1 0 0.249240 -2.549844 1.658146 14 1 0 -3.115149 -1.463214 -1.206582 15 1 0 -2.686575 2.192023 -0.280008 16 1 0 -3.516294 0.266172 -0.888168 17 16 0 1.294451 0.429163 -0.699384 18 8 0 0.475421 -0.966512 -1.051101 19 8 0 2.695048 0.454467 -0.329601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481756 0.000000 3 C 2.513100 1.500578 0.000000 4 C 2.872131 2.492184 1.485627 0.000000 5 C 2.399814 2.644787 2.493320 1.525614 0.000000 6 C 1.345626 2.407546 2.897011 2.516175 1.497548 7 H 4.087560 2.779316 2.135072 3.487956 4.617006 8 H 1.085923 2.218631 3.411616 3.920379 3.433775 9 H 2.176517 1.100227 2.192927 3.468378 3.744578 10 C 3.699892 2.495210 1.337962 2.488201 3.758215 11 C 4.166780 3.766498 2.503516 1.334221 2.511099 12 H 3.371724 3.751014 3.481463 2.225588 1.106712 13 H 2.160458 3.436885 3.943618 3.405880 2.234818 14 H 4.804339 4.620546 3.498497 2.131810 2.784133 15 H 4.602059 3.495806 2.133421 2.774199 4.233695 16 H 4.870584 4.253141 2.802823 2.130976 3.515710 17 S 2.701326 1.967993 2.663057 3.054624 2.703844 18 O 2.856326 2.680136 2.836639 2.340301 1.470495 19 O 3.129044 2.751545 3.882902 4.383512 3.774664 6 7 8 9 10 6 C 0.000000 7 H 4.868903 0.000000 8 H 2.154763 4.641280 0.000000 9 H 3.360937 2.521435 2.454615 0.000000 10 C 4.217579 1.079431 4.449174 2.687800 0.000000 11 C 3.664068 4.072564 5.191016 4.662300 2.993171 12 H 2.208151 5.595656 4.330857 4.850567 4.662764 13 H 1.080621 5.905811 2.587558 4.313287 5.249496 14 H 4.029404 5.150868 5.829954 5.592471 4.071544 15 H 4.917004 1.799760 5.408317 3.767881 1.080734 16 H 4.571029 3.809568 5.846720 4.980840 2.781915 17 S 3.023184 3.924687 3.465719 2.567211 3.570411 18 O 2.384762 4.688804 3.831837 3.662556 3.977537 19 O 3.643167 4.881247 3.500218 2.978205 4.749758 11 12 13 14 15 11 C 0.000000 12 H 2.708270 0.000000 13 H 4.388401 2.497560 0.000000 14 H 1.080980 2.527576 4.550445 0.000000 15 H 2.765282 4.968824 5.904300 3.795125 0.000000 16 H 1.082045 3.789153 5.347234 1.803630 2.183391 17 S 4.192658 3.576580 3.940164 4.825237 4.374029 18 O 3.303413 2.033056 3.146128 3.628096 4.535323 19 O 5.587347 4.581068 4.354194 6.181018 5.655390 16 17 18 19 16 H 0.000000 17 S 4.817207 0.000000 18 O 4.180891 1.656026 0.000000 19 O 6.239249 1.448810 2.732488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078420 0.9808300 0.8733015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5344902328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284604486740E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641186 0.000791150 -0.000827133 2 6 0.006831630 -0.001018063 -0.010000339 3 6 0.001978818 0.000334270 -0.002551220 4 6 0.001205531 0.000255094 -0.001190073 5 6 0.003315230 0.000636920 -0.003879216 6 6 -0.001451971 0.000954048 0.000430414 7 1 0.000224293 0.000016658 -0.000031691 8 1 -0.001024362 0.000461644 0.000251150 9 1 0.000569997 -0.000039727 -0.000698645 10 6 0.000536105 -0.000020813 0.002859877 11 6 -0.000317315 -0.001553497 0.002478029 12 1 0.000018111 -0.000013220 -0.000026216 13 1 -0.001095529 0.000257306 0.000377946 14 1 0.000115456 -0.000135264 0.000108013 15 1 -0.000249896 -0.000066935 0.000906514 16 1 -0.000249705 -0.000330582 0.000552943 17 16 -0.009125261 0.013150269 0.009656698 18 8 0.001963157 -0.007658707 -0.000861014 19 8 -0.002603101 -0.006020550 0.002443960 ------------------------------------------------------------------- Cartesian Forces: Max 0.013150269 RMS 0.003444769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003179 at pt 33 Maximum DWI gradient std dev = 0.007831187 at pt 36 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 = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 3.33228 # 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 0.519825 -0.406527 1.747500 2 6 0 0.295774 0.810784 0.925202 3 6 0 -1.091906 0.924455 0.357935 4 6 0 -1.605746 -0.361851 -0.178333 5 6 0 -0.544807 -1.459589 -0.129060 6 6 0 0.092334 -1.569363 1.225232 7 1 0 -1.342134 3.033112 0.582163 8 1 0 1.057710 -0.310028 2.685160 9 1 0 0.661650 1.737238 1.396589 10 6 0 -1.728816 2.092470 0.220306 11 6 0 -2.787877 -0.529688 -0.773380 12 1 0 -0.862043 -2.421775 -0.575686 13 1 0 0.223027 -2.545532 1.669495 14 1 0 -3.113054 -1.467515 -1.201818 15 1 0 -2.694199 2.190967 -0.255996 16 1 0 -3.522831 0.257987 -0.873566 17 16 0 1.287286 0.440049 -0.692875 18 8 0 0.480754 -0.978219 -1.052918 19 8 0 2.690527 0.443315 -0.325353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486008 0.000000 3 C 2.509996 1.503452 0.000000 4 C 2.868603 2.491714 1.485328 0.000000 5 C 2.400803 2.640575 2.494022 1.527432 0.000000 6 C 1.344507 2.407593 2.893744 2.512281 1.500702 7 H 4.081178 2.781934 2.135258 3.489071 4.618000 8 H 1.085283 2.221311 3.400114 3.911046 3.436479 9 H 2.176921 1.101993 2.194169 3.468089 3.742038 10 C 3.692384 2.497711 1.337481 2.489528 3.760459 11 C 4.160637 3.767088 2.504142 1.334048 2.512215 12 H 3.371643 3.747351 3.481629 2.225819 1.107211 13 H 2.160907 3.438623 3.935740 3.395195 2.236882 14 H 4.798123 4.618980 3.498484 2.131195 2.783301 15 H 4.592485 3.498581 2.132676 2.776264 4.238226 16 H 4.863603 4.257099 2.805383 2.131376 3.517525 17 S 2.694647 1.933576 2.645639 3.045888 2.698718 18 O 2.858444 2.673520 2.843226 2.344843 1.461850 19 O 3.119439 2.726493 3.873652 4.373542 3.758585 6 7 8 9 10 6 C 0.000000 7 H 4.863539 0.000000 8 H 2.156215 4.621519 0.000000 9 H 3.359627 2.521454 2.451241 0.000000 10 C 4.211352 1.079477 4.428571 2.687780 0.000000 11 C 3.656637 4.076912 5.176707 4.663363 2.997455 12 H 2.209241 5.597043 4.333364 4.848597 4.665116 13 H 1.080443 5.895192 2.593405 4.313814 5.236498 14 H 4.021873 5.155035 5.817530 5.592008 4.075788 15 H 4.909061 1.799944 5.383512 3.768107 1.080985 16 H 4.562190 3.817840 5.828253 4.985145 2.789332 17 S 3.024034 3.906859 3.467917 2.537712 3.558267 18 O 2.385433 4.699700 3.840910 3.661491 3.991544 19 O 3.633978 4.877806 3.506680 2.958997 4.748479 11 12 13 14 15 11 C 0.000000 12 H 2.707012 0.000000 13 H 4.369990 2.496703 0.000000 14 H 1.081119 2.523828 4.531666 0.000000 15 H 2.770998 4.973569 5.886608 3.801909 0.000000 16 H 1.081955 3.788094 5.325255 1.803615 2.191902 17 S 4.189729 3.580975 3.953117 4.822947 4.371362 18 O 3.311083 2.028474 3.151892 3.630019 4.556221 19 O 5.582148 4.570794 4.359035 6.172603 5.661658 16 17 18 19 16 H 0.000000 17 S 4.816952 0.000000 18 O 4.193932 1.670811 0.000000 19 O 6.240249 1.450575 2.726391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104455 0.9847576 0.8745005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7061591973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000439 -0.000002 0.000486 Rot= 1.000000 0.000074 -0.000046 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300996353146E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965463 0.001029299 -0.000854165 2 6 0.003800461 -0.000141409 -0.005681610 3 6 0.001606451 0.000279148 -0.002290029 4 6 0.001311336 0.000048319 -0.001336993 5 6 0.002098467 -0.000003437 -0.002514401 6 6 -0.001913541 0.000948825 0.000393062 7 1 0.000175622 -0.000016918 0.000085122 8 1 -0.000662496 0.000322810 0.000071634 9 1 0.000324372 0.000023801 -0.000388778 10 6 0.000455038 -0.000044089 0.002767974 11 6 -0.000237196 -0.001457133 0.002417917 12 1 0.000054317 -0.000028837 -0.000051251 13 1 -0.000760282 0.000259685 0.000278032 14 1 0.000035553 -0.000145904 0.000205987 15 1 -0.000144419 -0.000026481 0.000779760 16 1 -0.000161930 -0.000265899 0.000454055 17 16 -0.006084264 0.010257995 0.004548628 18 8 0.003459956 -0.005117741 -0.000938406 19 8 -0.002391984 -0.005922035 0.002053461 ------------------------------------------------------------------- Cartesian Forces: Max 0.010257995 RMS 0.002448678 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 = 0.000002012 at pt 33 Maximum DWI gradient std dev = 0.009041632 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30178 NET REACTION COORDINATE UP TO THIS POINT = 3.63406 # 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 0.515920 -0.403094 1.744871 2 6 0 0.304900 0.811666 0.910924 3 6 0 -1.087381 0.925199 0.351038 4 6 0 -1.601107 -0.361802 -0.183147 5 6 0 -0.538426 -1.459583 -0.136592 6 6 0 0.085673 -1.565779 1.226319 7 1 0 -1.336235 3.032341 0.588676 8 1 0 1.038354 -0.299819 2.690001 9 1 0 0.670145 1.738459 1.385337 10 6 0 -1.727721 2.092560 0.229519 11 6 0 -2.788710 -0.534646 -0.765306 12 1 0 -0.858620 -2.423056 -0.578958 13 1 0 0.197954 -2.539458 1.680654 14 1 0 -3.112947 -1.473732 -1.192007 15 1 0 -2.701345 2.191545 -0.229783 16 1 0 -3.529086 0.248916 -0.856692 17 16 0 1.281035 0.451381 -0.689585 18 8 0 0.490337 -0.988761 -1.054727 19 8 0 2.685175 0.428286 -0.320620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488502 0.000000 3 C 2.505535 1.504928 0.000000 4 C 2.863697 2.491362 1.485140 0.000000 5 C 2.401607 2.639519 2.495260 1.528589 0.000000 6 C 1.343817 2.408273 2.889143 2.506269 1.502766 7 H 4.070562 2.780030 2.135052 3.490856 4.619513 8 H 1.084838 2.222267 3.389715 3.901997 3.438156 9 H 2.176993 1.103367 2.195465 3.468405 3.742244 10 C 3.682187 2.497309 1.336986 2.492031 3.763799 11 C 4.151972 3.767324 2.504375 1.333861 2.512881 12 H 3.371912 3.746592 3.482533 2.226369 1.107471 13 H 2.160851 3.440051 3.927317 3.384163 2.238474 14 H 4.789592 4.618121 3.498396 2.130691 2.782492 15 H 4.580634 3.498970 2.132103 2.780698 4.244720 16 H 4.853382 4.259178 2.806758 2.131605 3.518745 17 S 2.691116 1.908998 2.629980 3.037185 2.695927 18 O 2.860316 2.672023 2.851072 2.350930 1.457051 19 O 3.108555 2.707284 3.863965 4.360660 3.740256 6 7 8 9 10 6 C 0.000000 7 H 4.855010 0.000000 8 H 2.156993 4.599732 0.000000 9 H 3.359298 2.516816 2.447918 0.000000 10 C 4.203029 1.079557 4.407791 2.685343 0.000000 11 C 3.645804 4.082444 5.161464 4.664328 3.002930 12 H 2.210348 5.599361 4.335059 4.849102 4.669021 13 H 1.080314 5.881420 2.596350 4.314018 5.222031 14 H 4.010978 5.160643 5.803564 5.592197 4.081425 15 H 4.899509 1.800094 5.358861 3.765747 1.081065 16 H 4.549565 3.826896 5.808756 4.987883 2.797104 17 S 3.027955 3.891710 3.470562 2.516955 3.548356 18 O 2.387441 4.712367 3.846810 3.663874 4.007943 19 O 3.623082 4.876439 3.507990 2.947404 4.748274 11 12 13 14 15 11 C 0.000000 12 H 2.706670 0.000000 13 H 4.349960 2.497147 0.000000 14 H 1.081242 2.521713 4.511099 0.000000 15 H 2.779665 4.981175 5.868398 3.811765 0.000000 16 H 1.081886 3.787870 5.301319 1.803643 2.202720 17 S 4.188175 3.585073 3.966890 4.823439 4.370233 18 O 3.322971 2.025647 3.157920 3.638365 4.580580 19 O 5.575698 4.555806 4.358770 6.164025 5.668504 16 17 18 19 16 H 0.000000 17 S 4.817279 0.000000 18 O 4.210324 1.683015 0.000000 19 O 6.239918 1.451991 2.713714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120077 0.9883165 0.8756920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8505636110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000433 0.000005 0.000634 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312595297697E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-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 -0.001127488 0.000995234 -0.000562914 2 6 0.001596871 0.000450987 -0.002662347 3 6 0.000891310 0.000297483 -0.001696584 4 6 0.001190320 0.000004769 -0.001423492 5 6 0.001617337 -0.000009045 -0.001818866 6 6 -0.001810667 0.000917060 0.000232653 7 1 0.000091528 -0.000036392 0.000198960 8 1 -0.000397221 0.000196333 0.000012758 9 1 0.000125924 0.000052122 -0.000165776 10 6 0.000130234 -0.000006008 0.002445180 11 6 -0.000182132 -0.001326802 0.002212069 12 1 0.000100130 -0.000015907 -0.000084329 13 1 -0.000503466 0.000222037 0.000165002 14 1 -0.000014969 -0.000143330 0.000253078 15 1 -0.000061031 0.000017508 0.000558005 16 1 -0.000100748 -0.000212566 0.000372305 17 16 -0.003294348 0.007076473 0.000932951 18 8 0.003665612 -0.003038159 -0.000446361 19 8 -0.001917198 -0.005441798 0.001477708 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076473 RMS 0.001695075 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 = 0.000000945 at pt 33 Maximum DWI gradient std dev = 0.009991025 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30123 NET REACTION COORDINATE UP TO THIS POINT = 3.93529 # 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 0.510231 -0.398611 1.742875 2 6 0 0.309578 0.814520 0.901789 3 6 0 -1.084369 0.926344 0.344488 4 6 0 -1.595591 -0.361583 -0.189647 5 6 0 -0.531449 -1.458991 -0.144345 6 6 0 0.077915 -1.561251 1.226940 7 1 0 -1.333567 3.030488 0.602436 8 1 0 1.021400 -0.291251 2.693405 9 1 0 0.673773 1.741364 1.378734 10 6 0 -1.728223 2.092985 0.240399 11 6 0 -2.789880 -0.540855 -0.755484 12 1 0 -0.852115 -2.423449 -0.584684 13 1 0 0.175476 -2.532447 1.689631 14 1 0 -3.114558 -1.481917 -1.177687 15 1 0 -2.707567 2.194132 -0.205837 16 1 0 -3.535548 0.238678 -0.837518 17 16 0 1.276729 0.461691 -0.689533 18 8 0 0.502937 -0.996909 -1.055766 19 8 0 2.679962 0.409770 -0.316216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489757 0.000000 3 C 2.500748 1.505383 0.000000 4 C 2.858408 2.490807 1.485059 0.000000 5 C 2.402312 2.640185 2.496898 1.529299 0.000000 6 C 1.343435 2.409083 2.884052 2.499309 1.504062 7 H 4.056959 2.774897 2.134493 3.493164 4.621309 8 H 1.084586 2.222455 3.381451 3.894300 3.439154 9 H 2.176888 1.104153 2.196586 3.468748 3.743608 10 C 3.670990 2.494904 1.336576 2.495483 3.767868 11 C 4.141589 3.766993 2.504272 1.333655 2.513360 12 H 3.372460 3.747476 3.484023 2.227129 1.107657 13 H 2.160590 3.441056 3.919165 3.373576 2.239535 14 H 4.779365 4.617635 3.498343 2.130407 2.782225 15 H 4.568809 3.497618 2.131881 2.787190 4.252596 16 H 4.840753 4.259317 2.806831 2.131544 3.519542 17 S 2.691514 1.895303 2.619138 3.029502 2.693651 18 O 2.861889 2.674077 2.859922 2.357461 1.454016 19 O 3.098560 2.695566 3.856626 4.346419 3.719539 6 7 8 9 10 6 C 0.000000 7 H 4.844209 0.000000 8 H 2.157217 4.577332 0.000000 9 H 3.359369 2.508763 2.445553 0.000000 10 C 4.193906 1.079693 4.388878 2.681237 0.000000 11 C 3.632556 4.088922 5.146162 4.664794 3.009321 12 H 2.211407 5.602364 4.336149 4.850672 4.674025 13 H 1.080195 5.865616 2.597327 4.313980 5.207588 14 H 3.997550 5.167453 5.788712 5.592520 4.088132 15 H 4.890262 1.800187 5.337408 3.761559 1.080959 16 H 4.534186 3.836195 5.789129 4.988809 2.804779 17 S 3.033532 3.883497 3.475109 2.505763 3.543393 18 O 2.389534 4.726766 3.850070 3.667986 4.025614 19 O 3.610666 4.880625 3.507147 2.944621 4.751329 11 12 13 14 15 11 C 0.000000 12 H 2.707077 0.000000 13 H 4.328783 2.498066 0.000000 14 H 1.081328 2.521266 4.488814 0.000000 15 H 2.790885 4.990819 5.851947 3.824064 0.000000 16 H 1.081860 3.788358 5.276107 1.803717 2.215485 17 S 4.188885 3.587060 3.979704 4.826935 4.371490 18 O 3.337784 2.023142 3.162644 3.651899 4.605699 19 O 5.569185 4.535943 4.353449 6.156060 5.676407 16 17 18 19 16 H 0.000000 17 S 4.819713 0.000000 18 O 4.228909 1.691270 0.000000 19 O 6.239678 1.452971 2.695388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129196 0.9909392 0.8766042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9581162270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320904253262E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001121679 0.000870581 -0.000258017 2 6 0.000496165 0.000614806 -0.001252537 3 6 0.000271949 0.000363509 -0.001091897 4 6 0.000852443 0.000073630 -0.001299221 5 6 0.001277896 0.000188199 -0.001359321 6 6 -0.001360195 0.000824158 0.000030659 7 1 0.000001160 -0.000043793 0.000247435 8 1 -0.000261915 0.000123134 0.000014061 9 1 0.000029333 0.000054184 -0.000074870 10 6 -0.000288218 0.000009560 0.002005226 11 6 -0.000151790 -0.001160207 0.001888028 12 1 0.000110297 0.000006383 -0.000091220 13 1 -0.000315486 0.000164029 0.000075394 14 1 -0.000020882 -0.000125276 0.000239509 15 1 -0.000045641 0.000032398 0.000344817 16 1 -0.000070087 -0.000181852 0.000304867 17 16 -0.001258362 0.004349363 -0.000452769 18 8 0.003138016 -0.001534599 -0.000152878 19 8 -0.001283003 -0.004628209 0.000882732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628209 RMS 0.001189063 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010288497 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30166 NET REACTION COORDINATE UP TO THIS POINT = 4.23695 # 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 0.503029 -0.393189 1.741654 2 6 0 0.311217 0.818611 0.895304 3 6 0 -1.083354 0.928221 0.338812 4 6 0 -1.590246 -0.360763 -0.196913 5 6 0 -0.524205 -1.457077 -0.152296 6 6 0 0.070577 -1.555930 1.226609 7 1 0 -1.336420 3.028046 0.621724 8 1 0 1.004524 -0.283182 2.696857 9 1 0 0.674368 1.745503 1.373794 10 6 0 -1.731674 2.093502 0.252280 11 6 0 -2.791573 -0.548155 -0.744478 12 1 0 -0.843842 -2.422332 -0.592066 13 1 0 0.156783 -2.525148 1.695414 14 1 0 -3.116532 -1.491750 -1.160914 15 1 0 -2.714505 2.197027 -0.185308 16 1 0 -3.543103 0.226719 -0.816526 17 16 0 1.274982 0.470005 -0.690965 18 8 0 0.516455 -1.002108 -1.056556 19 8 0 2.676167 0.388897 -0.312722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490490 0.000000 3 C 2.496137 1.505498 0.000000 4 C 2.853225 2.489864 1.485065 0.000000 5 C 2.402939 2.640862 2.498695 1.529816 0.000000 6 C 1.343225 2.409589 2.879366 2.492624 1.504963 7 H 4.042605 2.769684 2.133857 3.495514 4.623324 8 H 1.084441 2.222660 3.374479 3.887513 3.439871 9 H 2.176851 1.104517 2.197436 3.468710 3.744602 10 C 3.660023 2.492435 1.336297 2.499039 3.772039 11 C 4.130287 3.766197 2.504239 1.333465 2.513518 12 H 3.373090 3.748352 3.485699 2.227854 1.107828 13 H 2.160388 3.441621 3.912041 3.364160 2.240213 14 H 4.767909 4.616846 3.498464 2.130254 2.781847 15 H 4.557952 3.496104 2.131953 2.793990 4.260396 16 H 4.826982 4.258694 2.806648 2.131362 3.519959 17 S 2.694188 1.888549 2.613838 3.023870 2.690889 18 O 2.863729 2.677106 2.869252 2.364000 1.451777 19 O 3.091060 2.690162 3.853488 4.333322 3.698073 6 7 8 9 10 6 C 0.000000 7 H 4.833049 0.000000 8 H 2.157261 4.555263 0.000000 9 H 3.359418 2.500758 2.444394 0.000000 10 C 4.185186 1.079854 4.371654 2.677300 0.000000 11 C 3.618383 4.095508 5.130629 4.664835 3.015836 12 H 2.212327 5.605581 4.336985 4.851846 4.679095 13 H 1.080089 5.849822 2.597685 4.313907 5.194308 14 H 3.982719 5.174471 5.772880 5.592448 4.094995 15 H 4.882098 1.800281 5.318786 3.757543 1.080813 16 H 4.517845 3.845185 5.769295 4.989114 2.812206 17 S 3.038436 3.884088 3.481060 2.500172 3.544775 18 O 2.391310 4.742563 3.852684 3.671635 4.043506 19 O 3.597359 4.892765 3.507656 2.948206 4.759619 11 12 13 14 15 11 C 0.000000 12 H 2.707291 0.000000 13 H 4.307479 2.498877 0.000000 14 H 1.081383 2.520851 4.465547 0.000000 15 H 2.802612 5.000331 5.837837 3.836732 0.000000 16 H 1.081858 3.788649 5.250882 1.803802 2.228705 17 S 4.192419 3.586754 3.989501 4.832673 4.376562 18 O 3.353582 2.020691 3.165810 3.667319 4.629540 19 O 5.564230 4.513480 4.344142 6.149116 5.687259 16 17 18 19 16 H 0.000000 17 S 4.825856 0.000000 18 O 4.248251 1.695918 0.000000 19 O 6.241750 1.453605 2.674424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141919 0.9922857 0.8769174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0276408059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326955427390E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979168 0.000757233 -0.000117361 2 6 0.000086765 0.000577457 -0.000744999 3 6 -0.000065711 0.000405065 -0.000692144 4 6 0.000457512 0.000133289 -0.001001471 5 6 0.000922984 0.000317603 -0.001006334 6 6 -0.000865696 0.000702777 -0.000130565 7 1 -0.000064830 -0.000048839 0.000216872 8 1 -0.000198864 0.000091235 0.000013048 9 1 -0.000002238 0.000051001 -0.000051790 10 6 -0.000616286 -0.000047277 0.001561696 11 6 -0.000125636 -0.000954130 0.001517800 12 1 0.000089406 0.000021147 -0.000076183 13 1 -0.000184496 0.000112914 0.000021713 14 1 -0.000006946 -0.000100508 0.000194319 15 1 -0.000063862 0.000012603 0.000218394 16 1 -0.000049081 -0.000160980 0.000240367 17 16 0.000086801 0.002405505 -0.000486374 18 8 0.002230918 -0.000613288 -0.000147288 19 8 -0.000651572 -0.003662807 0.000470301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662807 RMS 0.000831588 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012502667 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 = 0.30209 NET REACTION COORDINATE UP TO THIS POINT = 4.53904 # 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 0.494920 -0.386658 1.740568 2 6 0 0.311275 0.823678 0.889299 3 6 0 -1.084008 0.930834 0.333726 4 6 0 -1.585948 -0.359377 -0.203856 5 6 0 -0.517409 -1.453891 -0.160298 6 6 0 0.064539 -1.549823 1.225058 7 1 0 -1.345448 3.025422 0.642942 8 1 0 0.986775 -0.274312 2.700371 9 1 0 0.673387 1.750906 1.368287 10 6 0 -1.738838 2.093458 0.264760 11 6 0 -2.793935 -0.556276 -0.732738 12 1 0 -0.835460 -2.419880 -0.599994 13 1 0 0.142337 -2.517557 1.698187 14 1 0 -3.118130 -1.502816 -1.143160 15 1 0 -2.724563 2.197671 -0.165868 16 1 0 -3.552016 0.213055 -0.794675 17 16 0 1.276258 0.476044 -0.692287 18 8 0 0.528573 -1.004338 -1.058114 19 8 0 2.674809 0.366658 -0.309788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491073 0.000000 3 C 2.491587 1.505642 0.000000 4 C 2.848078 2.488788 1.485121 0.000000 5 C 2.403558 2.641154 2.500402 1.530240 0.000000 6 C 1.343106 2.409797 2.875291 2.486577 1.505682 7 H 4.029148 2.766423 2.133369 3.497395 4.625483 8 H 1.084326 2.223031 3.367719 3.880809 3.440553 9 H 2.177067 1.104674 2.198015 3.468360 3.745036 10 C 3.649474 2.491054 1.336133 2.501875 3.775745 11 C 4.118565 3.765316 2.504533 1.333310 2.513159 12 H 3.373742 3.748822 3.487248 2.228414 1.107982 13 H 2.160287 3.441902 3.906031 3.355961 2.240673 14 H 4.755611 4.615657 3.498785 2.130100 2.780677 15 H 4.547343 3.495360 2.132109 2.799354 4.266786 16 H 4.812983 4.258361 2.807055 2.131236 3.519940 17 S 2.696948 1.885062 2.613502 3.021377 2.687918 18 O 2.866231 2.679791 2.877938 2.370007 1.449913 19 O 3.085994 2.689419 3.855011 4.323471 3.677908 6 7 8 9 10 6 C 0.000000 7 H 4.822841 0.000000 8 H 2.157313 4.534372 0.000000 9 H 3.359468 2.495238 2.444211 0.000000 10 C 4.177061 1.079969 4.355170 2.674685 0.000000 11 C 3.604299 4.101118 5.114636 4.664730 3.021476 12 H 2.213100 5.608591 4.337789 4.852443 4.683387 13 H 1.080005 5.835380 2.597998 4.314003 5.182180 14 H 3.967373 5.180493 5.756058 5.591930 4.100960 15 H 4.874164 1.800362 5.300949 3.754902 1.080720 16 H 4.501836 3.852933 5.749217 4.989731 2.818853 17 S 3.041153 3.893008 3.486683 2.496936 3.552854 18 O 2.392854 4.758625 3.856046 3.674202 4.060479 19 O 3.583596 4.913165 3.510179 2.955971 4.774120 11 12 13 14 15 11 C 0.000000 12 H 2.706708 0.000000 13 H 4.286923 2.499452 0.000000 14 H 1.081429 2.519250 4.442251 0.000000 15 H 2.812539 5.007889 5.824705 3.847545 0.000000 16 H 1.081847 3.788129 5.226742 1.803860 2.240263 17 S 4.199261 3.585283 3.995220 4.840437 4.387218 18 O 3.368336 2.018470 3.167996 3.681597 4.651006 19 O 5.562180 4.491214 4.331752 6.143907 5.703204 16 17 18 19 16 H 0.000000 17 S 4.836515 0.000000 18 O 4.266456 1.698350 0.000000 19 O 6.247564 1.454034 2.654421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167667 0.9922172 0.8763894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0616574643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 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) = -0.331323087919E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737249 0.000651812 -0.000108393 2 6 -0.000032981 0.000499991 -0.000556100 3 6 -0.000208715 0.000388295 -0.000460966 4 6 0.000129882 0.000126852 -0.000672060 5 6 0.000581425 0.000328793 -0.000707567 6 6 -0.000475206 0.000584692 -0.000208337 7 1 -0.000093045 -0.000048317 0.000153870 8 1 -0.000149127 0.000073449 -0.000001064 9 1 -0.000011142 0.000047181 -0.000047130 10 6 -0.000760465 -0.000158682 0.001159661 11 6 -0.000106143 -0.000725292 0.001156037 12 1 0.000060589 0.000023751 -0.000054494 13 1 -0.000097821 0.000077476 -0.000002995 14 1 0.000002235 -0.000073983 0.000146233 15 1 -0.000075192 -0.000019564 0.000156821 16 1 -0.000027600 -0.000135082 0.000176934 17 16 0.000894770 0.001158943 -0.000195141 18 8 0.001291329 -0.000075504 -0.000257662 19 8 -0.000185542 -0.002724813 0.000322354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724813 RMS 0.000584804 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017224206 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 = 0.30191 NET REACTION COORDINATE UP TO THIS POINT = 4.84095 # 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 0.487182 -0.378973 1.738793 2 6 0 0.310619 0.829640 0.882655 3 6 0 -1.085927 0.933733 0.328975 4 6 0 -1.583351 -0.357889 -0.209613 5 6 0 -0.511788 -1.449899 -0.167891 6 6 0 0.060335 -1.542965 1.222367 7 1 0 -1.359780 3.022648 0.662997 8 1 0 0.969942 -0.264166 2.702785 9 1 0 0.671410 1.757700 1.361165 10 6 0 -1.749513 2.092182 0.277300 11 6 0 -2.797140 -0.564680 -0.720831 12 1 0 -0.827955 -2.416710 -0.607433 13 1 0 0.132474 -2.509506 1.698690 14 1 0 -3.119768 -1.514328 -1.125369 15 1 0 -2.738658 2.194406 -0.145833 16 1 0 -3.561768 0.198785 -0.773474 17 16 0 1.280752 0.479782 -0.692965 18 8 0 0.537276 -1.003443 -1.061232 19 8 0 2.676105 0.344114 -0.305989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491607 0.000000 3 C 2.487058 1.505901 0.000000 4 C 2.843208 2.488051 1.485192 0.000000 5 C 2.404218 2.641268 2.501642 1.530514 0.000000 6 C 1.343046 2.409835 2.871603 2.481265 1.506254 7 H 4.017416 2.765459 2.133104 3.498494 4.627434 8 H 1.084213 2.223508 3.361032 3.874293 3.441259 9 H 2.177594 1.104734 2.198311 3.467998 3.745218 10 C 3.639419 2.490905 1.336047 2.503506 3.778425 11 C 4.107433 3.764766 2.505112 1.333188 2.512407 12 H 3.374423 3.749067 3.488392 2.228818 1.108099 13 H 2.160231 3.442027 3.900836 3.348900 2.240974 14 H 4.743684 4.614531 3.499232 2.129914 2.778934 15 H 4.536533 3.495492 2.132196 2.802323 4.270878 16 H 4.799925 4.258652 2.808083 2.131187 3.519555 17 S 2.698270 1.883119 2.617556 3.022980 2.685623 18 O 2.869252 2.681467 2.884461 2.374669 1.448418 19 O 3.081456 2.691493 3.860533 4.317993 3.660630 6 7 8 9 10 6 C 0.000000 7 H 4.813984 0.000000 8 H 2.157394 4.515693 0.000000 9 H 3.359623 2.492642 2.444792 0.000000 10 C 4.169292 1.080010 4.339446 2.673483 0.000000 11 C 3.591410 4.104864 5.099251 4.664654 3.025344 12 H 2.213743 5.611011 4.338597 4.852749 4.686377 13 H 1.079949 5.822732 2.598290 4.314328 5.170857 14 H 3.952940 5.184589 5.739633 5.591247 4.105118 15 H 4.865622 1.800416 5.283267 3.753708 1.080694 16 H 4.487394 3.858290 5.730191 4.990661 2.823711 17 S 3.041286 3.908607 3.490155 2.494759 3.567037 18 O 2.394448 4.772965 3.860253 3.675583 4.074796 19 O 3.569201 4.939822 3.511939 2.965877 4.793961 11 12 13 14 15 11 C 0.000000 12 H 2.705654 0.000000 13 H 4.268380 2.499847 0.000000 14 H 1.081467 2.516934 4.420720 0.000000 15 H 2.818971 5.012609 5.811407 3.854794 0.000000 16 H 1.081807 3.787099 5.205176 1.803871 2.248098 17 S 4.209617 3.583801 3.996799 4.850569 4.403969 18 O 3.380343 2.016709 3.170057 3.693113 4.668612 19 O 5.563669 4.471181 4.316474 6.141444 5.724412 16 17 18 19 16 H 0.000000 17 S 4.851333 0.000000 18 O 4.281392 1.699510 0.000000 19 O 6.257054 1.454362 2.638350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212056 0.9907712 0.8749849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0676648530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 -0.000125 -0.000139 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) = -0.334459790905E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453854 0.000539320 -0.000147821 2 6 -0.000053409 0.000411984 -0.000464090 3 6 -0.000255309 0.000328243 -0.000315123 4 6 -0.000075431 0.000076813 -0.000402108 5 6 0.000318402 0.000277321 -0.000462673 6 6 -0.000203395 0.000472656 -0.000211426 7 1 -0.000090077 -0.000041899 0.000097622 8 1 -0.000096380 0.000058953 -0.000015605 9 1 -0.000012966 0.000041077 -0.000045742 10 6 -0.000720740 -0.000255212 0.000817251 11 6 -0.000101868 -0.000511509 0.000836842 12 1 0.000038263 0.000019562 -0.000035053 13 1 -0.000043455 0.000053708 -0.000009759 14 1 0.000002760 -0.000049100 0.000105395 15 1 -0.000064989 -0.000042360 0.000119963 16 1 -0.000012365 -0.000102153 0.000121760 17 16 0.001217093 0.000447403 -0.000023625 18 8 0.000574663 0.000217391 -0.000350239 19 8 0.000033057 -0.001942198 0.000384432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942198 RMS 0.000428905 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022983173 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 = 0.30172 NET REACTION COORDINATE UP TO THIS POINT = 5.14267 # 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 0.481397 -0.370448 1.735758 2 6 0 0.309700 0.836203 0.875010 3 6 0 -1.088751 0.936348 0.324577 4 6 0 -1.582663 -0.356807 -0.213726 5 6 0 -0.507632 -1.445617 -0.174573 6 6 0 0.058452 -1.535618 1.218828 7 1 0 -1.377064 3.019668 0.680105 8 1 0 0.957001 -0.252983 2.702855 9 1 0 0.668784 1.765652 1.352148 10 6 0 -1.762328 2.089567 0.289113 11 6 0 -2.801209 -0.572745 -0.709379 12 1 0 -0.821578 -2.413446 -0.613637 13 1 0 0.127542 -2.501106 1.697665 14 1 0 -3.122092 -1.525324 -1.108429 15 1 0 -2.755500 2.187543 -0.125559 16 1 0 -3.571619 0.185311 -0.754163 17 16 0 1.287781 0.481522 -0.693279 18 8 0 0.541696 -0.999593 -1.066182 19 8 0 2.679035 0.322202 -0.299420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492104 0.000000 3 C 2.482844 1.506210 0.000000 4 C 2.839193 2.487902 1.485250 0.000000 5 C 2.404897 2.641279 2.502120 1.530598 0.000000 6 C 1.343027 2.409745 2.868166 2.476907 1.506691 7 H 4.007639 2.765986 2.133013 3.498827 4.628731 8 H 1.084100 2.224037 3.354968 3.868735 3.441963 9 H 2.178348 1.104753 2.198312 3.467825 3.745275 10 C 3.630257 2.491485 1.335994 2.503972 3.779788 11 C 4.098185 3.764728 2.505782 1.333100 2.511656 12 H 3.375091 3.749143 3.488946 2.229112 1.108166 13 H 2.160177 3.442030 3.896259 3.343088 2.241156 14 H 4.733738 4.613896 3.499688 2.129735 2.777381 15 H 4.526072 3.496099 2.132173 2.803040 4.272606 16 H 4.789105 4.259402 2.809337 2.131176 3.519072 17 S 2.697467 1.882013 2.625033 3.028566 2.684479 18 O 2.872338 2.681827 2.887981 2.377552 1.447409 19 O 3.074301 2.693925 3.868172 4.316302 3.646315 6 7 8 9 10 6 C 0.000000 7 H 4.806408 0.000000 8 H 2.157516 4.499958 0.000000 9 H 3.359861 2.491925 2.445888 0.000000 10 C 4.161921 1.079996 4.325325 2.673064 0.000000 11 C 3.580889 4.106616 5.086229 4.664638 3.027238 12 H 2.214263 5.612580 4.339361 4.852871 4.687973 13 H 1.079919 5.811903 2.598550 4.314806 5.160418 14 H 3.941078 5.186611 5.725708 5.590681 4.107253 15 H 4.856710 1.800448 5.266759 3.753309 1.080714 16 H 4.475680 3.860930 5.714147 4.991498 2.826332 17 S 3.039121 3.928074 3.490364 2.493175 3.585257 18 O 2.396272 4.783891 3.864653 3.675738 4.085127 19 O 3.553031 4.968674 3.508546 2.975287 4.816187 11 12 13 14 15 11 C 0.000000 12 H 2.704862 0.000000 13 H 4.253236 2.500126 0.000000 14 H 1.081487 2.515143 4.403003 0.000000 15 H 2.821724 5.014715 5.798233 3.858213 0.000000 16 H 1.081752 3.786292 5.187687 1.803844 2.251694 17 S 4.222745 3.582817 3.994851 4.862794 4.425035 18 O 3.388882 2.015513 3.172525 3.701557 4.681251 19 O 5.567950 4.453852 4.297619 6.141736 5.748382 16 17 18 19 16 H 0.000000 17 S 4.868801 0.000000 18 O 4.291936 1.699824 0.000000 19 O 6.268669 1.454680 2.627410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274436 0.9883755 0.8729878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0627228578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000650 -0.000004 0.000584 Rot= 1.000000 -0.000001 -0.000135 -0.000164 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) = -0.336741623498E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-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 -0.000210981 0.000422315 -0.000177386 2 6 -0.000048371 0.000325003 -0.000389900 3 6 -0.000248673 0.000256011 -0.000212482 4 6 -0.000154405 0.000027168 -0.000215045 5 6 0.000159225 0.000211898 -0.000291079 6 6 -0.000025628 0.000364402 -0.000185247 7 1 -0.000071451 -0.000032568 0.000057707 8 1 -0.000049028 0.000045696 -0.000020497 9 1 -0.000012245 0.000032683 -0.000042572 10 6 -0.000572134 -0.000277962 0.000541581 11 6 -0.000098713 -0.000346016 0.000584825 12 1 0.000024194 0.000014427 -0.000020907 13 1 -0.000010309 0.000037016 -0.000009954 14 1 0.000000400 -0.000030651 0.000073442 15 1 -0.000040059 -0.000048151 0.000091011 16 1 -0.000006025 -0.000070331 0.000080581 17 16 0.001163083 0.000098964 0.000014266 18 8 0.000157306 0.000330373 -0.000377426 19 8 0.000043816 -0.001360276 0.000499082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360276 RMS 0.000325537 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027848673 at pt 48 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 = 0.30192 NET REACTION COORDINATE UP TO THIS POINT = 5.44459 # 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 0.478367 -0.361603 1.731417 2 6 0 0.308655 0.843018 0.866644 3 6 0 -1.092128 0.938473 0.320625 4 6 0 -1.583471 -0.356310 -0.216210 5 6 0 -0.504645 -1.441394 -0.180272 6 6 0 0.059181 -1.528191 1.214603 7 1 0 -1.394622 3.016729 0.693574 8 1 0 0.949477 -0.241405 2.700264 9 1 0 0.665790 1.774273 1.341734 10 6 0 -1.775523 2.086206 0.299433 11 6 0 -2.805839 -0.580210 -0.698604 12 1 0 -0.816166 -2.410414 -0.618485 13 1 0 0.127720 -2.492756 1.695357 14 1 0 -3.125126 -1.535373 -1.092736 15 1 0 -2.772868 2.178829 -0.106433 16 1 0 -3.581078 0.173194 -0.736912 17 16 0 1.296003 0.481869 -0.693584 18 8 0 0.542392 -0.993533 -1.072782 19 8 0 2.681985 0.301256 -0.289091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492564 0.000000 3 C 2.479312 1.506467 0.000000 4 C 2.836275 2.488192 1.485285 0.000000 5 C 2.405581 2.641217 2.501959 1.530543 0.000000 6 C 1.343035 2.409553 2.865160 2.473628 1.507020 7 H 3.999793 2.766971 2.133013 3.498681 4.629312 8 H 1.084000 2.224587 3.350066 3.864563 3.442663 9 H 2.179208 1.104759 2.198068 3.467816 3.745255 10 C 3.622481 2.492197 1.335952 2.503728 3.780107 11 C 4.091308 3.765057 2.506398 1.333049 2.511135 12 H 3.375719 3.749086 3.489000 2.229332 1.108185 13 H 2.160108 3.441931 3.892461 3.338662 2.241257 14 H 4.726387 4.613758 3.500083 2.129598 2.776390 15 H 4.516859 3.496720 2.132075 2.802436 4.272739 16 H 4.780978 4.260291 2.810499 2.131183 3.518690 17 S 2.694551 1.881381 2.634441 3.036742 2.684170 18 O 2.875234 2.681217 2.888925 2.378878 1.446873 19 O 3.062314 2.694796 3.875788 4.316459 3.633633 6 7 8 9 10 6 C 0.000000 7 H 4.800137 0.000000 8 H 2.157692 4.487432 0.000000 9 H 3.360120 2.491808 2.447252 0.000000 10 C 4.155423 1.079957 4.313628 2.672771 0.000000 11 C 3.573145 4.107026 5.076365 4.664630 3.027772 12 H 2.214669 5.613376 4.340068 4.852860 4.688552 13 H 1.079911 5.803062 2.598789 4.315334 5.151489 14 H 3.932388 5.187213 5.715206 5.590299 4.107967 15 H 4.848467 1.800458 5.252706 3.753028 1.080741 16 H 4.467058 3.861680 5.701929 4.992004 2.827305 17 S 3.035004 3.948315 3.487321 2.491986 3.604754 18 O 2.398225 4.791058 3.868758 3.675032 4.091515 19 O 3.533706 4.995814 3.497472 2.982350 4.837540 11 12 13 14 15 11 C 0.000000 12 H 2.704600 0.000000 13 H 4.242010 2.500313 0.000000 14 H 1.081490 2.514340 4.389880 0.000000 15 H 2.822065 5.015179 5.786498 3.859038 0.000000 16 H 1.081703 3.786000 5.174786 1.803803 2.252394 17 S 4.237116 3.582206 3.990028 4.875959 4.447486 18 O 3.394332 2.014849 3.175251 3.707381 4.689206 19 O 5.573231 4.438323 4.274203 6.143419 5.771834 16 17 18 19 16 H 0.000000 17 S 4.887032 0.000000 18 O 4.298495 1.699569 0.000000 19 O 6.280359 1.455054 2.620785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348561 0.9857236 0.8708372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0656838745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338415748877E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059593 0.000307233 -0.000172303 2 6 -0.000039830 0.000244029 -0.000304678 3 6 -0.000207523 0.000186624 -0.000138310 4 6 -0.000153452 -0.000002689 -0.000101749 5 6 0.000081261 0.000153658 -0.000186300 6 6 0.000072977 0.000263611 -0.000156067 7 1 -0.000049825 -0.000022283 0.000031002 8 1 -0.000017780 0.000033097 -0.000018139 9 1 -0.000010692 0.000023369 -0.000035616 10 6 -0.000398817 -0.000232030 0.000326912 11 6 -0.000080909 -0.000231938 0.000405841 12 1 0.000015885 0.000010760 -0.000012268 13 1 0.000007902 0.000024789 -0.000009606 14 1 -0.000000606 -0.000018968 0.000050447 15 1 -0.000016172 -0.000041230 0.000064541 16 1 -0.000003135 -0.000046722 0.000053243 17 16 0.000930982 -0.000040175 0.000020882 18 8 -0.000027342 0.000330306 -0.000342707 19 8 -0.000043331 -0.000941442 0.000524873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941442 RMS 0.000244381 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032065887 at pt 72 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 = 0.30235 NET REACTION COORDINATE UP TO THIS POINT = 5.74694 # 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 0.477731 -0.352947 1.726161 2 6 0 0.307454 0.849810 0.858181 3 6 0 -1.095739 0.940215 0.317082 4 6 0 -1.585133 -0.356321 -0.217341 5 6 0 -0.502282 -1.437344 -0.185336 6 6 0 0.062311 -1.521065 1.209695 7 1 0 -1.410779 3.014245 0.703157 8 1 0 0.946609 -0.230158 2.695677 9 1 0 0.662526 1.783042 1.330924 10 6 0 -1.787872 2.082822 0.307602 11 6 0 -2.810705 -0.587275 -0.688083 12 1 0 -0.811342 -2.407608 -0.622497 13 1 0 0.132494 -2.484919 1.691656 14 1 0 -3.128551 -1.544733 -1.077768 15 1 0 -2.789076 2.169914 -0.089944 16 1 0 -3.590101 0.162042 -0.720763 17 16 0 1.304331 0.481521 -0.693875 18 8 0 0.540558 -0.985982 -1.080663 19 8 0 2.683906 0.281046 -0.275516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492986 0.000000 3 C 2.476607 1.506623 0.000000 4 C 2.834188 2.488652 1.485302 0.000000 5 C 2.406275 2.641150 2.501480 1.530426 0.000000 6 C 1.343059 2.409295 2.862819 2.471261 1.507277 7 H 3.993869 2.767876 2.133051 3.498347 4.629410 8 H 1.083921 2.225138 3.346442 3.861517 3.443373 9 H 2.180095 1.104756 2.197665 3.467849 3.745225 10 C 3.616385 2.492759 1.335922 2.503215 3.779855 11 C 4.086232 3.765509 2.506928 1.333028 2.510815 12 H 3.376319 3.748984 3.488783 2.229502 1.108169 13 H 2.160019 3.441759 3.889673 3.335482 2.241306 14 H 4.720979 4.613877 3.500414 2.129506 2.775834 15 H 4.509445 3.497158 2.131952 2.801351 4.272100 16 H 4.774925 4.261106 2.811497 2.131204 3.518430 17 S 2.690014 1.881031 2.644385 3.045993 2.684121 18 O 2.878009 2.680221 2.888147 2.379151 1.446669 19 O 3.045631 2.693750 3.882190 4.316749 3.621159 6 7 8 9 10 6 C 0.000000 7 H 4.795373 0.000000 8 H 2.157908 4.478120 0.000000 9 H 3.360368 2.491695 2.448719 0.000000 10 C 4.150295 1.079913 4.304668 2.672360 0.000000 11 C 3.567596 4.106859 5.069001 4.664561 3.027705 12 H 2.214984 5.613659 4.340732 4.852802 4.688566 13 H 1.079920 5.796518 2.598998 4.315849 5.144674 14 H 3.926149 5.187169 5.707357 5.590005 4.108020 15 H 4.841775 1.800446 5.241695 3.752611 1.080757 16 H 4.460900 3.861613 5.692769 4.992184 2.827536 17 S 3.029281 3.967142 3.481883 2.491121 3.623374 18 O 2.400161 4.794950 3.872581 3.673979 4.094682 19 O 3.510871 5.019425 3.479585 2.987076 4.856256 11 12 13 14 15 11 C 0.000000 12 H 2.704693 0.000000 13 H 4.233985 2.500421 0.000000 14 H 1.081483 2.514216 4.380419 0.000000 15 H 2.821406 5.014853 5.777295 3.858710 0.000000 16 H 1.081667 3.786061 5.165645 1.803764 2.251915 17 S 4.251574 3.581652 3.982929 4.889123 4.468936 18 O 3.397653 2.014589 3.177905 3.711411 4.693363 19 O 5.578077 4.423348 4.246178 6.145058 5.792736 16 17 18 19 16 H 0.000000 17 S 4.904922 0.000000 18 O 4.302305 1.698976 0.000000 19 O 6.290912 1.455486 2.616785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427673 0.9833309 0.8688361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0862837448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339608896301E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 0.000003867 0.000197118 -0.000135161 2 6 -0.000029654 0.000165443 -0.000208328 3 6 -0.000149117 0.000123395 -0.000086583 4 6 -0.000126251 -0.000017347 -0.000042723 5 6 0.000046010 0.000106430 -0.000123203 6 6 0.000100548 0.000172233 -0.000123803 7 1 -0.000030799 -0.000013145 0.000012913 8 1 -0.000003497 0.000021089 -0.000013534 9 1 -0.000008685 0.000014262 -0.000025559 10 6 -0.000242320 -0.000158031 0.000161370 11 6 -0.000049291 -0.000152166 0.000285961 12 1 0.000010986 0.000008447 -0.000007896 13 1 0.000013860 0.000016057 -0.000009523 14 1 0.000000152 -0.000011066 0.000034931 15 1 -0.000000298 -0.000029108 0.000039776 16 1 0.000000601 -0.000031593 0.000036157 17 16 0.000674378 -0.000069093 0.000044031 18 8 -0.000076548 0.000275296 -0.000264035 19 8 -0.000133942 -0.000618220 0.000425209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674378 RMS 0.000172503 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038770171 at pt 96 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 = 0.30273 NET REACTION COORDINATE UP TO THIS POINT = 6.04968 # 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 0.478470 -0.345052 1.720496 2 6 0 0.306022 0.856274 0.850300 3 6 0 -1.099288 0.941695 0.313691 4 6 0 -1.587230 -0.356777 -0.217375 5 6 0 -0.500089 -1.433430 -0.190361 6 6 0 0.067149 -1.514634 1.203978 7 1 0 -1.424653 3.012622 0.708099 8 1 0 0.946401 -0.220093 2.690123 9 1 0 0.658864 1.791393 1.320939 10 6 0 -1.798603 2.079938 0.312647 11 6 0 -2.815882 -0.594458 -0.676596 12 1 0 -0.806620 -2.404814 -0.626717 13 1 0 0.140559 -2.478099 1.686279 14 1 0 -3.132460 -1.554095 -1.061903 15 1 0 -2.803001 2.161812 -0.077901 16 1 0 -3.599188 0.150962 -0.703590 17 16 0 1.312330 0.481187 -0.693816 18 8 0 0.537280 -0.977141 -1.089499 19 8 0 2.684619 0.261255 -0.259978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493373 0.000000 3 C 2.474700 1.506700 0.000000 4 C 2.832420 2.489142 1.485311 0.000000 5 C 2.406974 2.641123 2.500865 1.530289 0.000000 6 C 1.343093 2.409015 2.861248 2.469382 1.507493 7 H 3.990088 2.768627 2.133110 3.497969 4.629193 8 H 1.083859 2.225668 3.343953 3.858952 3.444083 9 H 2.180960 1.104738 2.197188 3.467850 3.745222 10 C 3.612157 2.493165 1.335904 2.502635 3.779274 11 C 4.081790 3.765942 2.507415 1.333027 2.510616 12 H 3.376905 3.748899 3.488430 2.229656 1.108131 13 H 2.159918 3.441552 3.887958 3.333041 2.241326 14 H 4.716179 4.614061 3.500716 2.129444 2.775522 15 H 4.504070 3.497430 2.131822 2.800150 4.271043 16 H 4.769646 4.261773 2.812404 2.131239 3.518254 17 S 2.684566 1.880862 2.653873 3.055590 2.684043 18 O 2.880810 2.679124 2.886040 2.378864 1.446645 19 O 3.026050 2.691559 3.887165 4.316535 3.608209 6 7 8 9 10 6 C 0.000000 7 H 4.792434 0.000000 8 H 2.158135 4.472221 0.000000 9 H 3.360599 2.491589 2.450188 0.000000 10 C 4.146861 1.079870 4.298556 2.671901 0.000000 11 C 3.563025 4.106571 5.062580 4.664364 3.027516 12 H 2.215250 5.613583 4.341372 4.852748 4.688223 13 H 1.079939 5.792646 2.599168 4.316327 5.140323 14 H 3.920876 5.186947 5.700383 5.589666 4.107890 15 H 4.837068 1.800422 5.233875 3.752129 1.080762 16 H 4.455901 3.861420 5.684835 4.992067 2.827683 17 S 3.022483 3.983040 3.475160 2.490562 3.639626 18 O 2.402074 4.795701 3.876344 3.672843 4.094886 19 O 3.485413 5.039177 3.457773 2.990703 4.871836 11 12 13 14 15 11 C 0.000000 12 H 2.704997 0.000000 13 H 4.227508 2.500493 0.000000 14 H 1.081474 2.514487 4.372521 0.000000 15 H 2.820571 5.014061 5.771105 3.858077 0.000000 16 H 1.081642 3.786336 5.158405 1.803730 2.251425 17 S 4.266081 3.580985 3.974327 4.902451 4.487739 18 O 3.400092 2.014568 3.180441 3.714920 4.694020 19 O 5.582233 4.408080 4.214762 6.146299 5.810270 16 17 18 19 16 H 0.000000 17 S 4.922617 0.000000 18 O 4.304870 1.698231 0.000000 19 O 6.300412 1.455940 2.613961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507950 0.9813841 0.8670554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1243153754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340374936266E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 0.000010624 0.000093342 -0.000081302 2 6 -0.000016220 0.000087746 -0.000111820 3 6 -0.000086435 0.000065251 -0.000051987 4 6 -0.000105063 -0.000025618 -0.000020548 5 6 0.000024794 0.000067347 -0.000081877 6 6 0.000075158 0.000089897 -0.000085089 7 1 -0.000015251 -0.000006103 0.000000532 8 1 0.000000000 0.000009897 -0.000008101 9 1 -0.000006042 0.000006009 -0.000014206 10 6 -0.000111480 -0.000081578 0.000036311 11 6 -0.000006783 -0.000087532 0.000204663 12 1 0.000007420 0.000006882 -0.000006040 13 1 0.000010959 0.000009661 -0.000008743 14 1 0.000002190 -0.000004148 0.000024565 15 1 0.000008031 -0.000016048 0.000017753 16 1 0.000007125 -0.000022264 0.000025376 17 16 0.000445292 -0.000050827 0.000076685 18 8 -0.000058074 0.000194345 -0.000159168 19 8 -0.000186243 -0.000336260 0.000242996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445292 RMS 0.000106696 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056246181 at pt 145 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 = 0.30265 NET REACTION COORDINATE UP TO THIS POINT = 6.35233 # 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 0.479194 -0.339526 1.714988 2 6 0 0.304218 0.861455 0.844258 3 6 0 -1.102215 0.942866 0.309872 4 6 0 -1.589687 -0.357831 -0.216210 5 6 0 -0.497872 -1.429713 -0.196360 6 6 0 0.072553 -1.510111 1.196931 7 1 0 -1.433944 3.012805 0.704569 8 1 0 0.946360 -0.213548 2.684799 9 1 0 0.654450 1.797871 1.314182 10 6 0 -1.805839 2.078428 0.311290 11 6 0 -2.822262 -0.602547 -0.661062 12 1 0 -0.801632 -2.401659 -0.633273 13 1 0 0.149935 -2.473805 1.678187 14 1 0 -3.138214 -1.564448 -1.041175 15 1 0 -2.812028 2.156159 -0.075461 16 1 0 -3.609641 0.138792 -0.680525 17 16 0 1.319741 0.481813 -0.692649 18 8 0 0.533496 -0.966692 -1.099008 19 8 0 2.684487 0.242929 -0.243998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.473810 1.506735 0.000000 4 C 2.830218 2.489604 1.485330 0.000000 5 C 2.407575 2.641152 2.500126 1.530158 0.000000 6 C 1.343135 2.408812 2.860778 2.467339 1.507683 7 H 3.989883 2.769301 2.133185 3.497611 4.628593 8 H 1.083811 2.226111 3.342788 3.855931 3.444698 9 H 2.181702 1.104702 2.196712 3.467752 3.745247 10 C 3.610852 2.493476 1.335886 2.502067 3.778299 11 C 4.076078 3.766187 2.507902 1.333049 2.510566 12 H 3.377460 3.748855 3.487939 2.229844 1.108080 13 H 2.159841 3.441395 3.887648 3.330521 2.241363 14 H 4.709832 4.614131 3.501034 2.129419 2.775477 15 H 4.501810 3.497589 2.131671 2.798942 4.269474 16 H 4.762966 4.262100 2.813291 2.131299 3.518200 17 S 2.679148 1.880823 2.661482 3.065415 2.684017 18 O 2.883550 2.677867 2.882170 2.378644 1.446679 19 O 3.006692 2.689341 3.890475 4.316278 3.595471 6 7 8 9 10 6 C 0.000000 7 H 4.792570 0.000000 8 H 2.158325 4.471746 0.000000 9 H 3.360818 2.491803 2.451450 0.000000 10 C 4.146123 1.079831 4.296661 2.671615 0.000000 11 C 3.557495 4.106476 5.054564 4.663809 3.027575 12 H 2.215559 5.613026 4.341993 4.852711 4.687410 13 H 1.079954 5.793056 2.599293 4.316741 5.139678 14 H 3.914217 5.186849 5.691358 5.589024 4.107910 15 H 4.835424 1.800390 5.230680 3.751792 1.080756 16 H 4.449975 3.861618 5.675094 4.991379 2.828354 17 S 3.015584 3.992608 3.468443 2.490380 3.650524 18 O 2.403977 4.791671 3.880062 3.671638 4.090744 19 O 3.460004 5.053065 3.436177 2.994465 4.882667 11 12 13 14 15 11 C 0.000000 12 H 2.705646 0.000000 13 H 4.219911 2.500706 0.000000 14 H 1.081464 2.515337 4.362772 0.000000 15 H 2.820193 5.012639 5.769321 3.857709 0.000000 16 H 1.081632 3.786956 5.150106 1.803701 2.252124 17 S 4.281708 3.580245 3.965474 4.917522 4.500652 18 O 3.403749 2.014598 3.182974 3.720499 4.689603 19 O 5.586865 4.392996 4.183228 6.148655 5.822416 16 17 18 19 16 H 0.000000 17 S 4.941317 0.000000 18 O 4.308458 1.697491 0.000000 19 O 6.310107 1.456326 2.611703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586040 0.9800154 0.8654274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1733676834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000271 -0.000057 0.000140 Rot= 1.000000 0.000088 -0.000152 -0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755144154E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 -0.000004273 0.000004458 -0.000028853 2 6 0.000000110 0.000018183 -0.000030668 3 6 -0.000028404 0.000005950 -0.000028969 4 6 -0.000120592 -0.000035407 -0.000029668 5 6 0.000001397 0.000035615 -0.000050948 6 6 0.000027103 0.000024004 -0.000041088 7 1 -0.000003586 -0.000001617 -0.000006497 8 1 -0.000000579 0.000000625 -0.000002597 9 1 -0.000002564 -0.000000219 -0.000003685 10 6 -0.000016197 -0.000009697 -0.000040615 11 6 0.000065349 -0.000020799 0.000144864 12 1 0.000003354 0.000006107 -0.000004534 13 1 0.000004071 0.000005051 -0.000006491 14 1 0.000007376 0.000004421 0.000017472 15 1 0.000006646 -0.000003337 0.000000048 16 1 0.000021586 -0.000018210 0.000017830 17 16 0.000239400 -0.000029098 0.000089417 18 8 -0.000016125 0.000100445 -0.000047968 19 8 -0.000184072 -0.000086476 0.000052950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239400 RMS 0.000056167 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 = 0.000000047 at pt 37 Maximum DWI gradient std dev = 0.123583023 at pt 295 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 = 0.29898 NET REACTION COORDINATE UP TO THIS POINT = 6.65131 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000722 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 0.519989 -0.368445 1.748416 2 6 0 0.142834 0.825295 1.166304 3 6 0 -1.104344 0.915505 0.378500 4 6 0 -1.612607 -0.375317 -0.159741 5 6 0 -0.750180 -1.560507 0.090561 6 6 0 0.066033 -1.598767 1.202317 7 1 0 -1.367612 3.023622 0.594617 8 1 0 1.263743 -0.387606 2.547901 9 1 0 0.564939 1.767647 1.520983 10 6 0 -1.727858 2.088813 0.192975 11 6 0 -2.782422 -0.510220 -0.799876 12 1 0 -0.951275 -2.455782 -0.499844 13 1 0 0.476186 -2.534431 1.570688 14 1 0 -3.141017 -1.451538 -1.191693 15 1 0 -2.647025 2.196528 -0.362653 16 1 0 -3.465493 0.308851 -0.975886 17 16 0 1.350454 0.372548 -0.776930 18 8 0 0.614596 -0.827517 -1.164450 19 8 0 2.708080 0.491262 -0.349944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380622 0.000000 3 C 2.482671 1.477913 0.000000 4 C 2.861656 2.506279 1.488037 0.000000 5 C 2.404750 2.765275 2.517732 1.486979 0.000000 6 C 1.420560 2.425546 2.893099 2.483921 1.379735 7 H 4.049742 2.727804 2.135457 3.490253 4.652906 8 H 1.092115 2.153225 3.465867 3.950299 3.386754 9 H 2.148636 1.091786 2.194976 3.486952 3.853861 10 C 3.675640 2.458320 1.341581 2.491912 3.779401 11 C 4.173705 3.769163 2.497440 1.340313 2.454789 12 H 3.402390 3.839086 3.487190 2.209381 1.091116 13 H 2.173707 3.400354 3.977619 3.466874 2.154827 14 H 4.818744 4.639805 3.495201 2.135232 2.715171 15 H 4.589736 3.464290 2.137801 2.779493 4.233053 16 H 4.874897 4.227968 2.788802 2.137139 3.464785 17 S 2.759731 2.332269 2.766921 3.117684 2.983605 18 O 2.950336 2.895990 2.893713 2.484826 1.993725 19 O 3.151183 2.998511 3.904509 4.410836 4.045165 6 7 8 9 10 6 C 0.000000 7 H 4.877614 0.000000 8 H 2.170718 4.730309 0.000000 9 H 3.418069 2.484025 2.487569 0.000000 10 C 4.223158 1.079335 4.541806 2.669021 0.000000 11 C 3.647932 4.053929 5.253009 4.666893 2.975370 12 H 2.160264 5.603129 4.297954 4.921381 4.662233 13 H 1.085997 5.936688 2.486775 4.303280 5.303800 14 H 4.004764 5.134484 5.875238 5.608553 4.055663 15 H 4.920781 1.799264 5.517534 3.748165 1.079441 16 H 4.566755 3.773271 5.938670 4.960527 2.748431 17 S 3.074612 4.036981 3.411723 2.800666 3.655446 18 O 2.548987 4.674905 3.794267 3.734821 3.979280 19 O 3.709198 4.890430 3.355000 3.118104 4.745996 11 12 13 14 15 11 C 0.000000 12 H 2.688555 0.000000 13 H 4.509494 2.516135 0.000000 14 H 1.080828 2.506418 4.678415 0.000000 15 H 2.745174 4.953622 5.989510 3.773555 0.000000 16 H 1.080945 3.767108 5.486905 1.803004 2.146921 17 S 4.226165 3.657073 3.837471 4.865453 4.413430 18 O 3.431228 2.354761 3.227025 3.807201 4.519502 19 O 5.599198 4.700895 4.221967 6.220527 5.620075 16 17 18 19 16 H 0.000000 17 S 4.820475 0.000000 18 O 4.239577 1.460074 0.000000 19 O 6.207905 1.428131 2.604856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5524757 0.9381170 0.8570885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4266754361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= 0.008350 0.000051 -0.007841 Rot= 0.999999 -0.000734 0.000757 0.000750 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612977751848E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092870 0.000106168 0.000270586 2 6 -0.001676796 0.000423564 0.002320829 3 6 -0.000143517 -0.000165875 0.000265936 4 6 -0.000303125 -0.000327437 0.000440400 5 6 -0.002884747 -0.001165000 0.002454875 6 6 -0.000163281 -0.000300786 0.000251920 7 1 -0.000008481 -0.000008873 0.000008138 8 1 0.000064201 -0.000023949 -0.000134711 9 1 -0.000125347 0.000019296 0.000148016 10 6 0.000117702 -0.000093496 -0.000176207 11 6 0.000074036 0.000217519 -0.000195096 12 1 -0.000300033 -0.000128849 0.000245550 13 1 0.000104783 0.000077326 -0.000092882 14 1 -0.000030241 0.000016745 0.000031493 15 1 0.000044570 0.000000499 -0.000073208 16 1 0.000074037 0.000032021 -0.000117533 17 16 0.002370141 -0.000230755 -0.002266573 18 8 0.002415489 0.001049017 -0.003241754 19 8 0.000277738 0.000502864 -0.000139779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241754 RMS 0.000972408 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 = 0.000006786 at pt 16 Maximum DWI gradient std dev = 0.041957229 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.30316 # 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 0.520281 -0.365109 1.749669 2 6 0 0.132044 0.826047 1.183014 3 6 0 -1.105631 0.914229 0.380384 4 6 0 -1.614361 -0.377057 -0.156607 5 6 0 -0.768514 -1.568803 0.109419 6 6 0 0.063224 -1.601294 1.201610 7 1 0 -1.368069 3.022986 0.594600 8 1 0 1.272483 -0.389909 2.540961 9 1 0 0.556332 1.769691 1.531550 10 6 0 -1.727185 2.088269 0.191598 11 6 0 -2.782333 -0.508702 -0.801490 12 1 0 -0.970598 -2.462459 -0.482616 13 1 0 0.487097 -2.532978 1.565463 14 1 0 -3.143512 -1.450314 -1.190205 15 1 0 -2.643596 2.196566 -0.368696 16 1 0 -3.460489 0.312479 -0.985239 17 16 0 1.355840 0.371090 -0.783124 18 8 0 0.627749 -0.820577 -1.180202 19 8 0 2.709786 0.493900 -0.350533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375019 0.000000 3 C 2.480975 1.477779 0.000000 4 C 2.861944 2.508381 1.488148 0.000000 5 C 2.408380 2.774693 2.520420 1.485425 0.000000 6 C 1.427383 2.428387 2.892834 2.481491 1.373217 7 H 4.047127 2.724539 2.135795 3.490740 4.656114 8 H 1.092046 2.150156 3.467607 3.951063 3.386422 9 H 2.146216 1.091770 2.195249 3.488597 3.863058 10 C 3.673929 2.456185 1.341767 2.492350 3.781532 11 C 4.175679 3.770067 2.496575 1.340658 2.451334 12 H 3.406566 3.847651 3.487839 2.206720 1.090854 13 H 2.175934 3.399320 3.977993 3.468377 2.150873 14 H 4.821194 4.641472 3.494392 2.135067 2.709923 15 H 4.589092 3.462702 2.137954 2.779900 4.233501 16 H 4.877025 4.227454 2.787899 2.137821 3.461824 17 S 2.766802 2.360161 2.776255 3.126394 3.012092 18 O 2.967010 2.922650 2.906818 2.504300 2.042674 19 O 3.153201 3.017754 3.907470 4.415248 4.069996 6 7 8 9 10 6 C 0.000000 7 H 4.878629 0.000000 8 H 2.173389 4.733782 0.000000 9 H 3.422799 2.480311 2.489107 0.000000 10 C 4.223572 1.079385 4.545204 2.666724 0.000000 11 C 3.647377 4.052411 5.256199 4.666994 2.973856 12 H 2.155693 5.604327 4.297545 4.929449 4.662200 13 H 1.086321 5.937420 2.482171 4.303359 5.305325 14 H 4.003340 5.133045 5.877676 5.609388 4.054249 15 H 4.921023 1.799411 5.521923 3.746024 1.079568 16 H 4.567426 3.771069 5.943774 4.959087 2.746400 17 S 3.082259 4.043557 3.411101 2.820109 3.661124 18 O 2.569287 4.680405 3.801080 3.750759 3.986093 19 O 3.715275 4.890649 3.347789 3.131652 4.745801 11 12 13 14 15 11 C 0.000000 12 H 2.683510 0.000000 13 H 4.515455 2.514851 0.000000 14 H 1.080825 2.499335 4.684783 0.000000 15 H 2.743179 4.951607 5.992561 3.771542 0.000000 16 H 1.080739 3.761976 5.494191 1.802755 2.144113 17 S 4.230703 3.678535 3.834604 4.871078 4.415836 18 O 3.445193 2.395228 3.238947 3.823491 4.523649 19 O 5.601066 4.722576 4.215848 6.224638 5.617660 16 17 18 19 16 H 0.000000 17 S 4.820924 0.000000 18 O 4.246824 1.451846 0.000000 19 O 6.205486 1.426670 2.598283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5452974 0.9333581 0.8547880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0327205956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000028 -0.000019 0.000014 Rot= 1.000000 0.000032 -0.000009 0.000017 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) = 0.535039759404E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-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 0.000088684 0.000312602 0.000361569 2 6 -0.002613555 0.000399325 0.003760805 3 6 -0.000333073 -0.000295959 0.000541658 4 6 -0.000555045 -0.000472857 0.000813786 5 6 -0.004341103 -0.001796574 0.004087767 6 6 -0.000384766 -0.000432880 0.000223963 7 1 -0.000011033 -0.000015016 0.000001058 8 1 0.000130791 -0.000039543 -0.000163362 9 1 -0.000202479 0.000041252 0.000248250 10 6 0.000171702 -0.000154352 -0.000346928 11 6 0.000062383 0.000389766 -0.000384927 12 1 -0.000452682 -0.000182791 0.000384298 13 1 0.000176590 0.000072878 -0.000118146 14 1 -0.000052661 0.000031102 0.000034771 15 1 0.000080844 0.000000366 -0.000126460 16 1 0.000121732 0.000061121 -0.000195346 17 16 0.003682757 -0.000593590 -0.003842626 18 8 0.003881374 0.001798695 -0.005109865 19 8 0.000549541 0.000876454 -0.000170268 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109865 RMS 0.001553511 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 = 0.000004746 at pt 14 Maximum DWI gradient std dev = 0.026255851 at pt 25 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60630 # 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 0.520610 -0.362492 1.751117 2 6 0 0.121087 0.826733 1.199523 3 6 0 -1.107359 0.912805 0.382940 4 6 0 -1.616732 -0.378893 -0.152815 5 6 0 -0.786430 -1.576508 0.127778 6 6 0 0.060808 -1.603526 1.201526 7 1 0 -1.368510 3.022306 0.594247 8 1 0 1.280556 -0.391991 2.534724 9 1 0 0.546128 1.771497 1.544034 10 6 0 -1.726490 2.087652 0.189962 11 6 0 -2.782296 -0.506977 -0.803370 12 1 0 -0.992088 -2.469935 -0.463108 13 1 0 0.496836 -2.531725 1.560819 14 1 0 -3.146291 -1.448765 -1.189018 15 1 0 -2.639656 2.196623 -0.375670 16 1 0 -3.454898 0.316589 -0.995613 17 16 0 1.361625 0.369872 -0.789553 18 8 0 0.640385 -0.814425 -1.196510 19 8 0 2.711815 0.496864 -0.350972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370450 0.000000 3 C 2.479632 1.477598 0.000000 4 C 2.862422 2.510452 1.488281 0.000000 5 C 2.411933 2.783486 2.522852 1.484054 0.000000 6 C 1.433050 2.431007 2.892511 2.479538 1.368019 7 H 4.045242 2.721360 2.136081 3.491113 4.658916 8 H 1.091983 2.147654 3.469121 3.951875 3.386577 9 H 2.144165 1.091753 2.195338 3.490191 3.871773 10 C 3.672856 2.454113 1.341950 2.492667 3.783338 11 C 4.177974 3.770941 2.495702 1.340957 2.448349 12 H 3.410625 3.856361 3.488841 2.204295 1.090712 13 H 2.177693 3.398670 3.978143 3.469639 2.147747 14 H 4.823956 4.643143 3.493610 2.134922 2.705404 15 H 4.589072 3.461147 2.138133 2.780166 4.233725 16 H 4.879584 4.226883 2.786902 2.138424 3.459269 17 S 2.774648 2.388321 2.786646 3.136351 3.040401 18 O 2.984475 2.950261 2.921060 2.524592 2.090529 19 O 3.155733 3.037222 3.911231 4.420695 4.094606 6 7 8 9 10 6 C 0.000000 7 H 4.879555 0.000000 8 H 2.175550 4.737132 0.000000 9 H 3.426897 2.476379 2.490287 0.000000 10 C 4.224038 1.079432 4.548501 2.664255 0.000000 11 C 3.647638 4.050674 5.259549 4.666921 2.972126 12 H 2.151803 5.605747 4.297645 4.938063 4.662343 13 H 1.086630 5.938100 2.478138 4.303536 5.306701 14 H 4.003015 5.131376 5.880476 5.610135 4.052613 15 H 4.921503 1.799529 5.526245 3.743690 1.079670 16 H 4.568856 3.768498 5.948940 4.957294 2.744020 17 S 3.090440 4.050178 3.411426 2.841692 3.666970 18 O 2.590205 4.686466 3.809249 3.769145 3.993300 19 O 3.721522 4.890843 3.341528 3.147370 4.745711 11 12 13 14 15 11 C 0.000000 12 H 2.678400 0.000000 13 H 4.521249 2.513363 0.000000 14 H 1.080825 2.492052 4.691138 0.000000 15 H 2.740936 4.949635 5.995402 3.769227 0.000000 16 H 1.080561 3.756822 5.501312 1.802531 2.140906 17 S 4.235698 3.702842 3.832933 4.877327 4.417983 18 O 3.458876 2.437941 3.251552 3.839447 4.527566 19 O 5.603358 4.746933 4.211108 6.229382 5.614984 16 17 18 19 16 H 0.000000 17 S 4.821224 0.000000 18 O 4.253339 1.445117 0.000000 19 O 6.202936 1.425305 2.593306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377955 0.9283140 0.8523344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6164996753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430708557985E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102141 0.000308715 0.000459533 2 6 -0.003119987 0.000331064 0.004447012 3 6 -0.000550231 -0.000405004 0.000858023 4 6 -0.000837460 -0.000565159 0.001172988 5 6 -0.004969472 -0.001982178 0.004836263 6 6 -0.000434594 -0.000465093 0.000316311 7 1 -0.000011228 -0.000018655 -0.000011355 8 1 0.000151531 -0.000041592 -0.000162015 9 1 -0.000275077 0.000042056 0.000335213 10 6 0.000206923 -0.000200104 -0.000501529 11 6 0.000038726 0.000526800 -0.000552379 12 1 -0.000567358 -0.000213763 0.000506070 13 1 0.000186785 0.000064589 -0.000117304 14 1 -0.000069356 0.000045370 0.000028164 15 1 0.000110130 0.000000616 -0.000173103 16 1 0.000157823 0.000085542 -0.000255834 17 16 0.004611795 -0.000632451 -0.004799124 18 8 0.004467061 0.001941618 -0.006251739 19 8 0.000801846 0.001177629 -0.000135194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251739 RMS 0.001861883 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 = 0.000003332 at pt 67 Maximum DWI gradient std dev = 0.014775755 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.90949 # 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 0.520980 -0.360561 1.752770 2 6 0 0.110032 0.827204 1.215718 3 6 0 -1.109643 0.911203 0.386306 4 6 0 -1.619821 -0.380809 -0.148261 5 6 0 -0.803745 -1.583505 0.145627 6 6 0 0.058757 -1.605483 1.202041 7 1 0 -1.368842 3.021616 0.593345 8 1 0 1.287890 -0.393814 2.529314 9 1 0 0.534317 1.772948 1.558375 10 6 0 -1.725756 2.086962 0.188013 11 6 0 -2.782320 -0.505029 -0.805570 12 1 0 -1.015482 -2.477991 -0.441386 13 1 0 0.505200 -2.530745 1.556906 14 1 0 -3.149287 -1.446819 -1.188379 15 1 0 -2.635164 2.196679 -0.383655 16 1 0 -3.448713 0.321200 -1.007013 17 16 0 1.367815 0.368851 -0.796236 18 8 0 0.652450 -0.809014 -1.213323 19 8 0 2.714188 0.500201 -0.351243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366781 0.000000 3 C 2.478617 1.477359 0.000000 4 C 2.863103 2.512395 1.488401 0.000000 5 C 2.415242 2.791344 2.524889 1.482845 0.000000 6 C 1.437631 2.433266 2.892109 2.478057 1.363966 7 H 4.044108 2.718429 2.136326 3.491341 4.661214 8 H 1.091915 2.145640 3.470407 3.952767 3.387074 9 H 2.142389 1.091725 2.195213 3.491646 3.879696 10 C 3.672418 2.452200 1.342134 2.492828 3.784736 11 C 4.180642 3.771757 2.494820 1.341227 2.445945 12 H 3.414461 3.864854 3.490069 2.202118 1.090653 13 H 2.179061 3.398292 3.978069 3.470668 2.145299 14 H 4.827128 4.644785 3.492856 2.134827 2.701818 15 H 4.589666 3.459705 2.138340 2.780247 4.233677 16 H 4.882588 4.226256 2.785801 2.138952 3.457215 17 S 2.783272 2.416622 2.798276 3.147671 3.068301 18 O 3.002683 2.978535 2.936484 2.545768 2.137074 19 O 3.158789 3.056783 3.915940 4.427304 4.118806 6 7 8 9 10 6 C 0.000000 7 H 4.880429 0.000000 8 H 2.177284 4.740396 0.000000 9 H 3.430295 2.472341 2.491074 0.000000 10 C 4.224557 1.079472 4.551703 2.661659 0.000000 11 C 3.648729 4.048717 5.263120 4.666637 2.970177 12 H 2.148514 5.607246 4.298183 4.946858 4.662556 13 H 1.086899 5.938787 2.474805 4.303792 5.307942 14 H 4.003851 5.129467 5.883758 5.610748 4.050741 15 H 4.922202 1.799618 5.530497 3.741209 1.079753 16 H 4.571036 3.765535 5.954181 4.955131 2.741274 17 S 3.099151 4.056770 3.412818 2.865379 3.672987 18 O 2.611670 4.692910 3.818837 3.789828 4.000786 19 O 3.727990 4.890901 3.336345 3.165180 4.745704 11 12 13 14 15 11 C 0.000000 12 H 2.673375 0.000000 13 H 4.526876 2.511658 0.000000 14 H 1.080822 2.484842 4.697527 0.000000 15 H 2.738410 4.947650 5.998016 3.766560 0.000000 16 H 1.080422 3.751803 5.508239 1.802343 2.137254 17 S 4.241153 3.729683 3.832628 4.884121 4.419844 18 O 3.472221 2.482613 3.264997 3.854947 4.531109 19 O 5.606113 4.773698 4.208004 6.234743 5.612010 16 17 18 19 16 H 0.000000 17 S 4.821373 0.000000 18 O 4.259048 1.439818 0.000000 19 O 6.200276 1.424076 2.589979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300381 0.9229925 0.8497413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1805159280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313908560588E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107698 0.000233669 0.000524207 2 6 -0.003307846 0.000212281 0.004651424 3 6 -0.000759501 -0.000479132 0.001145838 4 6 -0.001091611 -0.000606364 0.001460884 5 6 -0.005054847 -0.001920827 0.005063296 6 6 -0.000429327 -0.000443476 0.000413953 7 1 -0.000007947 -0.000019490 -0.000028413 8 1 0.000150338 -0.000038339 -0.000144832 9 1 -0.000325455 0.000034473 0.000394217 10 6 0.000229371 -0.000234122 -0.000625578 11 6 0.000018884 0.000623384 -0.000682294 12 1 -0.000628783 -0.000219649 0.000588018 13 1 0.000169922 0.000051388 -0.000102273 14 1 -0.000077129 0.000058280 0.000012079 15 1 0.000131407 -0.000000787 -0.000205641 16 1 0.000182730 0.000099866 -0.000291622 17 16 0.005142270 -0.000614192 -0.005313373 18 8 0.004571241 0.001869989 -0.006779638 19 8 0.000978586 0.001393047 -0.000080252 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779638 RMS 0.001987730 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 = 0.000002200 at pt 45 Maximum DWI gradient std dev = 0.010095780 at pt 47 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21269 # 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 0.521363 -0.359206 1.754587 2 6 0 0.098969 0.827385 1.231542 3 6 0 -1.112498 0.909439 0.390472 4 6 0 -1.623601 -0.382775 -0.142980 5 6 0 -0.820392 -1.589802 0.163014 6 6 0 0.056968 -1.607212 1.203059 7 1 0 -1.368977 3.020956 0.591763 8 1 0 1.294540 -0.395415 2.524662 9 1 0 0.521206 1.774003 1.574205 10 6 0 -1.724974 2.086204 0.185766 11 6 0 -2.782383 -0.502888 -0.808076 12 1 0 -1.040191 -2.486318 -0.417904 13 1 0 0.512254 -2.530046 1.553708 14 1 0 -3.152343 -1.444472 -1.188481 15 1 0 -2.630189 2.196683 -0.392501 16 1 0 -3.442025 0.326204 -1.019181 17 16 0 1.374348 0.367939 -0.803157 18 8 0 0.664015 -0.804159 -1.230480 19 8 0 2.716832 0.503894 -0.351369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363815 0.000000 3 C 2.477857 1.477087 0.000000 4 C 2.863946 2.514168 1.488494 0.000000 5 C 2.418219 2.798172 2.526513 1.481786 0.000000 6 C 1.441307 2.435125 2.891623 2.476970 1.360794 7 H 4.043642 2.715868 2.136540 3.491427 4.663031 8 H 1.091847 2.144013 3.471491 3.953735 3.387755 9 H 2.140822 1.091691 2.194923 3.492937 3.886712 10 C 3.672501 2.450519 1.342314 2.492831 3.785737 11 C 4.183614 3.772513 2.493932 1.341475 2.444137 12 H 3.418008 3.872852 3.491399 2.200192 1.090650 13 H 2.180133 3.398078 3.977813 3.471512 2.143370 14 H 4.830691 4.646383 3.492128 2.134789 2.699195 15 H 4.590734 3.458438 2.138557 2.780123 4.233371 16 H 4.885901 4.225586 2.784597 2.139404 3.455666 17 S 2.792557 2.444929 2.811117 3.160237 3.095661 18 O 3.021417 3.007119 2.952948 2.567763 2.182321 19 O 3.162289 3.076273 3.921551 4.434970 4.142476 6 7 8 9 10 6 C 0.000000 7 H 4.881285 0.000000 8 H 2.178686 4.743629 0.000000 9 H 3.433057 2.468375 2.491543 0.000000 10 C 4.225106 1.079504 4.554815 2.659052 0.000000 11 C 3.650495 4.046571 5.266878 4.666176 2.968034 12 H 2.145719 5.608707 4.299017 4.955481 4.662757 13 H 1.087135 5.939527 2.472119 4.304107 5.309069 14 H 4.005700 5.127349 5.887506 5.611237 4.048655 15 H 4.923032 1.799682 5.534647 3.738701 1.079820 16 H 4.573774 3.762227 5.959414 4.952673 2.738203 17 S 3.108313 4.063266 3.415180 2.890798 3.679158 18 O 2.633536 4.699482 3.829586 3.812292 4.008394 19 O 3.734687 4.890699 3.332150 3.184616 4.745720 11 12 13 14 15 11 C 0.000000 12 H 2.668607 0.000000 13 H 4.532331 2.509831 0.000000 14 H 1.080814 2.477987 4.703971 0.000000 15 H 2.735607 4.945628 6.000387 3.763541 0.000000 16 H 1.080318 3.747082 5.514911 1.802185 2.133189 17 S 4.246973 3.758351 3.833579 4.891241 4.421455 18 O 3.485233 2.528687 3.279241 3.869929 4.534208 19 O 5.609238 4.802189 4.206455 6.240521 5.608730 16 17 18 19 16 H 0.000000 17 S 4.821396 0.000000 18 O 4.264028 1.435616 0.000000 19 O 6.197505 1.422975 2.588029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221395 0.9174542 0.8470441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7314839567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193515303641E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102221 0.000140081 0.000559025 2 6 -0.003293089 0.000081676 0.004568014 3 6 -0.000936327 -0.000520206 0.001376137 4 6 -0.001291690 -0.000611537 0.001665639 5 6 -0.004849404 -0.001744971 0.004990618 6 6 -0.000408987 -0.000402273 0.000496625 7 1 -0.000001765 -0.000018351 -0.000047243 8 1 0.000138858 -0.000033434 -0.000123443 9 1 -0.000352972 0.000022349 0.000424602 10 6 0.000244949 -0.000256656 -0.000712463 11 6 0.000010468 0.000678075 -0.000770378 12 1 -0.000645543 -0.000206966 0.000631242 13 1 0.000142434 0.000038077 -0.000082749 14 1 -0.000076550 0.000068098 -0.000009235 15 1 0.000144507 -0.000003558 -0.000223581 16 1 0.000196612 0.000105646 -0.000305817 17 16 0.005376850 -0.000592368 -0.005518647 18 8 0.004424053 0.001725602 -0.006890503 19 8 0.001075373 0.001530716 -0.000027843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890503 RMS 0.002001534 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= -0.0004015090 Current lowest Hessian eigenvalue = 0.0000625831 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007785593 at pt 47 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 1.51591 # 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 0.521729 -0.358324 1.756537 2 6 0 0.087967 0.827247 1.246963 3 6 0 -1.115906 0.907540 0.395390 4 6 0 -1.628018 -0.384767 -0.137033 5 6 0 -0.836387 -1.595454 0.179997 6 6 0 0.055337 -1.608765 1.204503 7 1 0 -1.368831 3.020357 0.589420 8 1 0 1.300592 -0.396838 2.520651 9 1 0 0.507140 1.774646 1.591112 10 6 0 -1.724134 2.085388 0.183255 11 6 0 -2.782453 -0.500602 -0.810856 12 1 0 -1.065655 -2.494640 -0.393145 13 1 0 0.518124 -2.529613 1.551164 14 1 0 -3.155294 -1.441764 -1.189450 15 1 0 -2.624822 2.196597 -0.402005 16 1 0 -3.434943 0.331469 -1.031845 17 16 0 1.381171 0.367074 -0.810292 18 8 0 0.675165 -0.799699 -1.247857 19 8 0 2.719672 0.507914 -0.351375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361394 0.000000 3 C 2.477293 1.476799 0.000000 4 C 2.864911 2.515755 1.488552 0.000000 5 C 2.420836 2.803984 2.527746 1.480862 0.000000 6 C 1.444253 2.436601 2.891066 2.476201 1.358293 7 H 4.043743 2.713734 2.136730 3.491386 4.664422 8 H 1.091779 2.142691 3.472405 3.954767 3.388513 9 H 2.139425 1.091655 2.194518 3.494060 3.892800 10 C 3.672988 2.449103 1.342486 2.492686 3.786384 11 C 4.186809 3.773210 2.493044 1.341706 2.442880 12 H 3.421223 3.880172 3.492726 2.198502 1.090684 13 H 2.180983 3.397953 3.977422 3.472218 2.141834 14 H 4.834582 4.647931 3.491425 2.134806 2.697468 15 H 4.592135 3.457374 2.138770 2.779797 4.232834 16 H 4.889391 4.224885 2.783305 2.139781 3.454575 17 S 2.802401 2.473143 2.825096 3.173919 3.122459 18 O 3.040517 3.035767 2.970330 2.590512 2.226383 19 O 3.166168 3.095567 3.927979 4.443561 4.165582 6 7 8 9 10 6 C 0.000000 7 H 4.882146 0.000000 8 H 2.179833 4.746861 0.000000 9 H 3.435268 2.464640 2.491777 0.000000 10 C 4.225663 1.079527 4.557832 2.656541 0.000000 11 C 3.652773 4.044286 5.270765 4.665580 2.965744 12 H 2.143332 5.610039 4.300012 4.963645 4.662884 13 H 1.087339 5.940346 2.469997 4.304459 5.310097 14 H 4.008372 5.125071 5.891658 5.611617 4.046398 15 H 4.923911 1.799727 5.538655 3.736274 1.079877 16 H 4.576878 3.758648 5.964558 4.950019 2.734879 17 S 3.117880 4.069596 3.418367 2.917522 3.685466 18 O 2.655719 4.705989 3.841238 3.836044 4.016023 19 O 3.741627 4.890125 3.328799 3.205179 4.745700 11 12 13 14 15 11 C 0.000000 12 H 2.664220 0.000000 13 H 4.537603 2.507971 0.000000 14 H 1.080801 2.471688 4.710455 0.000000 15 H 2.732561 4.943560 6.002503 3.760205 0.000000 16 H 1.080242 3.742774 5.521274 1.802054 2.128778 17 S 4.253073 3.788189 3.835638 4.898487 4.422876 18 O 3.497936 2.575619 3.294205 3.884337 4.536868 19 O 5.612630 4.831747 4.206309 6.246506 5.605161 16 17 18 19 16 H 0.000000 17 S 4.821339 0.000000 18 O 4.268395 1.432225 0.000000 19 O 6.194632 1.421979 2.587188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141814 0.9117546 0.8442691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2747055207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748281017252E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084371 0.000055400 0.000569867 2 6 -0.003157906 -0.000037254 0.004327892 3 6 -0.001068821 -0.000532489 0.001536525 4 6 -0.001430139 -0.000592876 0.001789675 5 6 -0.004512365 -0.001534058 0.004761801 6 6 -0.000396213 -0.000359518 0.000557230 7 1 0.000006277 -0.000016224 -0.000064908 8 1 0.000123780 -0.000028616 -0.000103521 9 1 -0.000360690 0.000009070 0.000430983 10 6 0.000256697 -0.000268908 -0.000760109 11 6 0.000014352 0.000693789 -0.000817016 12 1 -0.000630154 -0.000183571 0.000642206 13 1 0.000113417 0.000026546 -0.000063735 14 1 -0.000069538 0.000073915 -0.000031295 15 1 0.000150353 -0.000007014 -0.000228584 16 1 0.000201232 0.000104560 -0.000303416 17 16 0.005403533 -0.000577186 -0.005515479 18 8 0.004166028 0.001572271 -0.006741100 19 8 0.001105786 0.001602163 0.000012983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741100 RMS 0.001949930 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006324228 at pt 47 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 1.81914 # 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 0.522034 -0.357824 1.758593 2 6 0 0.077078 0.826802 1.261970 3 6 0 -1.119823 0.905538 0.400979 4 6 0 -1.633005 -0.386763 -0.130496 5 6 0 -0.851796 -1.600539 0.196637 6 6 0 0.053753 -1.610191 1.206314 7 1 0 -1.368330 3.019836 0.586311 8 1 0 1.306129 -0.398130 2.517145 9 1 0 0.492455 1.774887 1.608712 10 6 0 -1.723226 2.084525 0.180534 11 6 0 -2.782501 -0.498231 -0.813859 12 1 0 -1.091416 -2.502752 -0.367546 13 1 0 0.522946 -2.529419 1.549201 14 1 0 -3.157994 -1.438772 -1.191320 15 1 0 -2.619157 2.196401 -0.411945 16 1 0 -3.427576 0.336857 -1.044759 17 16 0 1.388239 0.366221 -0.817615 18 8 0 0.685998 -0.795510 -1.265376 19 8 0 2.722648 0.512222 -0.351290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359396 0.000000 3 C 2.476871 1.476508 0.000000 4 C 2.865953 2.517158 1.488578 0.000000 5 C 2.423109 2.808866 2.528639 1.480053 0.000000 6 C 1.446624 2.437739 2.890456 2.475680 1.356304 7 H 4.044292 2.712032 2.136904 3.491243 4.665460 8 H 1.091711 2.141609 3.473176 3.955837 3.389276 9 H 2.138175 1.091620 2.194043 3.495019 3.898008 10 C 3.673762 2.447952 1.342648 2.492418 3.786734 11 C 4.190128 3.773854 2.492167 1.341920 2.442091 12 H 3.424091 3.886725 3.493977 2.197026 1.090737 13 H 2.181668 3.397870 3.976938 3.472821 2.140599 14 H 4.838702 4.649424 3.490751 2.134868 2.696506 15 H 4.593733 3.456513 2.138966 2.779288 4.232103 16 H 4.892932 4.224174 2.781956 2.140090 3.453869 17 S 2.812721 2.501190 2.840108 3.188579 3.148748 18 O 3.059875 3.064336 2.988527 2.613963 2.269442 19 O 3.170376 3.114579 3.935122 4.452936 4.188154 6 7 8 9 10 6 C 0.000000 7 H 4.883018 0.000000 8 H 2.180784 4.750088 0.000000 9 H 3.437024 2.461244 2.491850 0.000000 10 C 4.226205 1.079542 4.560737 2.654206 0.000000 11 C 3.655392 4.041924 5.274705 4.664896 2.963361 12 H 2.141287 5.611194 4.301058 4.971160 4.662906 13 H 1.087518 5.941238 2.468337 4.304826 5.311028 14 H 4.011652 5.122700 5.896105 5.611912 4.044028 15 H 4.924769 1.799758 5.542475 3.734014 1.079926 16 H 4.580172 3.754898 5.969534 4.947270 2.731391 17 S 3.127834 4.075702 3.422222 2.945136 3.691895 18 O 2.678187 4.712311 3.853562 3.860671 4.023633 19 O 3.748835 4.889102 3.326136 3.226404 4.745605 11 12 13 14 15 11 C 0.000000 12 H 2.660277 0.000000 13 H 4.542660 2.506151 0.000000 14 H 1.080782 2.466050 4.716915 0.000000 15 H 2.729332 4.941458 6.004355 3.756628 0.000000 16 H 1.080189 3.738936 5.527277 1.801947 2.124123 17 S 4.259386 3.818673 3.838657 4.905700 4.424178 18 O 3.510375 2.622970 3.309814 3.898147 4.539155 19 O 5.616196 4.861832 4.207391 6.252518 5.601341 16 17 18 19 16 H 0.000000 17 S 4.821259 0.000000 18 O 4.272286 1.429424 0.000000 19 O 6.191681 1.421063 2.587211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062177 0.9059401 0.8414332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8139847756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391410944189E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054630 -0.000011594 0.000563353 2 6 -0.002957119 -0.000132745 0.004011107 3 6 -0.001154387 -0.000521897 0.001627483 4 6 -0.001510273 -0.000559760 0.001843629 5 6 -0.004133681 -0.001328100 0.004460040 6 6 -0.000399048 -0.000321797 0.000598104 7 1 0.000014952 -0.000013979 -0.000079074 8 1 0.000108100 -0.000024536 -0.000087009 9 1 -0.000353424 -0.000003196 0.000419872 10 6 0.000265458 -0.000272569 -0.000770408 11 6 0.000027264 0.000676254 -0.000826000 12 1 -0.000594919 -0.000156136 0.000629515 13 1 0.000086556 0.000017370 -0.000047053 14 1 -0.000058595 0.000075609 -0.000050439 15 1 0.000150379 -0.000010379 -0.000223365 16 1 0.000198828 0.000098460 -0.000289818 17 16 0.005291797 -0.000561052 -0.005375988 18 8 0.003874187 0.001429998 -0.006444857 19 8 0.001089294 0.001620048 0.000040909 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444857 RMS 0.001861960 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005508118 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 2.12239 # 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 0.522231 -0.357631 1.760732 2 6 0 0.066343 0.826079 1.276557 3 6 0 -1.124190 0.903469 0.407141 4 6 0 -1.638486 -0.388747 -0.123457 5 6 0 -0.866710 -1.605145 0.212989 6 6 0 0.052112 -1.611528 1.208455 7 1 0 -1.367428 3.019392 0.582500 8 1 0 1.311217 -0.399328 2.514025 9 1 0 0.477442 1.774748 1.626673 10 6 0 -1.722244 2.083629 0.177674 11 6 0 -2.782506 -0.495840 -0.817021 12 1 0 -1.117142 -2.510526 -0.341460 13 1 0 0.526827 -2.529434 1.547758 14 1 0 -3.160340 -1.435597 -1.194032 15 1 0 -2.613287 2.196092 -0.422100 16 1 0 -3.420023 0.342233 -1.057725 17 16 0 1.395516 0.365370 -0.825100 18 8 0 0.696619 -0.791505 -1.282998 19 8 0 2.725710 0.516778 -0.351134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357730 0.000000 3 C 2.476547 1.476226 0.000000 4 C 2.867026 2.518389 1.488575 0.000000 5 C 2.425068 2.812937 2.529255 1.479344 0.000000 6 C 1.448544 2.438600 2.889809 2.475339 1.354705 7 H 4.045161 2.710726 2.137065 3.491025 4.666219 8 H 1.091644 2.140715 3.473823 3.956914 3.390003 9 H 2.137059 1.091584 2.193539 3.495829 3.902426 10 C 3.674710 2.447043 1.342796 2.492055 3.786851 11 C 4.193471 3.774451 2.491315 1.342118 2.441670 12 H 3.426619 3.892500 3.495113 2.195740 1.090800 13 H 2.182225 3.397803 3.976391 3.473339 2.139594 14 H 4.842930 4.650857 3.490113 2.134963 2.696144 15 H 4.595403 3.455834 2.139141 2.778635 4.231226 16 H 4.896415 4.223474 2.780588 2.140341 3.453462 17 S 2.823453 2.529015 2.856027 3.204086 3.174622 18 O 3.079441 3.092757 3.007466 2.638080 2.311706 19 O 3.174884 3.133253 3.942872 4.462961 4.210258 6 7 8 9 10 6 C 0.000000 7 H 4.883884 0.000000 8 H 2.181579 4.753269 0.000000 9 H 3.438412 2.458247 2.491823 0.000000 10 C 4.226704 1.079551 4.563496 2.652098 0.000000 11 C 3.658192 4.039549 5.278612 4.664169 2.960952 12 H 2.139530 5.612160 4.302078 4.977934 4.662822 13 H 1.087673 5.942171 2.467041 4.305189 5.311855 14 H 4.015313 5.120306 5.900708 5.612144 4.041615 15 H 4.925549 1.799780 5.546058 3.731971 1.079970 16 H 4.583500 3.751088 5.974273 4.944525 2.727843 17 S 3.138185 4.081547 3.426606 2.973281 3.698432 18 O 2.700956 4.718401 3.866383 3.885857 4.031235 19 O 3.756345 4.887589 3.324030 3.247910 4.745414 11 12 13 14 15 11 C 0.000000 12 H 2.656794 0.000000 13 H 4.547457 2.504423 0.000000 14 H 1.080759 2.461099 4.723249 0.000000 15 H 2.726004 4.939353 6.005935 3.752907 0.000000 16 H 1.080154 3.735576 5.532868 1.801859 2.119348 17 S 4.265866 3.849433 3.842521 4.912781 4.425432 18 O 3.522621 2.670442 3.326020 3.911381 4.541184 19 O 5.619865 4.892052 4.209547 6.258421 5.597322 16 17 18 19 16 H 0.000000 17 S 4.821210 0.000000 18 O 4.275845 1.427055 0.000000 19 O 6.188681 1.420206 2.587892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982802 0.9000464 0.8385443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3517200860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146789460831E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014821 -0.000060509 0.000545643 2 6 -0.002725175 -0.000202078 0.003663836 3 6 -0.001196431 -0.000494858 0.001656736 4 6 -0.001540415 -0.000518795 0.001840716 5 6 -0.003758578 -0.001143539 0.004131151 6 6 -0.000417959 -0.000290349 0.000624381 7 1 0.000023149 -0.000012200 -0.000088395 8 1 0.000092867 -0.000021252 -0.000073848 9 1 -0.000335935 -0.000013358 0.000397304 10 6 0.000270649 -0.000269445 -0.000747925 11 6 0.000044243 0.000632862 -0.000803025 12 1 -0.000549448 -0.000128913 0.000601313 13 1 0.000062733 0.000010383 -0.000032755 14 1 -0.000046103 0.000073638 -0.000064398 15 1 0.000146067 -0.000013064 -0.000210795 16 1 0.000191538 0.000089009 -0.000269593 17 16 0.005092025 -0.000535970 -0.005151394 18 8 0.003588322 0.001302187 -0.006076835 19 8 0.001043629 0.001596250 0.000057884 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076835 RMS 0.001755261 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005158630 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 2.42564 # 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 0.522269 -0.357685 1.762944 2 6 0 0.055793 0.825120 1.290719 3 6 0 -1.128940 0.901364 0.413768 4 6 0 -1.644385 -0.390705 -0.116002 5 6 0 -0.881221 -1.609352 0.229100 6 6 0 0.050313 -1.612807 1.210908 7 1 0 -1.366107 3.019010 0.578109 8 1 0 1.315884 -0.400466 2.511200 9 1 0 0.462342 1.774265 1.644729 10 6 0 -1.721188 2.082710 0.174754 11 6 0 -2.782455 -0.493496 -0.820271 12 1 0 -1.142623 -2.517896 -0.315148 13 1 0 0.529831 -2.529628 1.546808 14 1 0 -3.162276 -1.432354 -1.197453 15 1 0 -2.607293 2.195687 -0.432268 16 1 0 -3.412368 0.347478 -1.070594 17 16 0 1.402972 0.364524 -0.832727 18 8 0 0.707133 -0.787622 -1.300722 19 8 0 2.728827 0.521536 -0.350926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356327 0.000000 3 C 2.476282 1.475957 0.000000 4 C 2.868086 2.519464 1.488551 0.000000 5 C 2.426754 2.816325 2.529657 1.478721 0.000000 6 C 1.450109 2.439239 2.889139 2.475121 1.353409 7 H 4.046216 2.709754 2.137213 3.490757 4.666761 8 H 1.091578 2.139968 3.474355 3.957964 3.390672 9 H 2.136066 1.091550 2.193034 3.496508 3.906153 10 C 3.675728 2.446339 1.342931 2.491629 3.786795 11 C 4.196742 3.775007 2.490502 1.342298 2.441517 12 H 3.428825 3.897534 3.496119 2.194623 1.090866 13 H 2.182684 3.397739 3.975803 3.473780 2.138769 14 H 4.847137 4.652221 3.489518 2.135079 2.696218 15 H 4.597045 3.455309 2.139293 2.777884 4.230255 16 H 4.899751 4.222805 2.779239 2.140543 3.453273 17 S 2.834560 2.556572 2.872720 3.220318 3.200187 18 O 3.099205 3.121018 3.027097 2.662846 2.353394 19 O 3.179682 3.151551 3.951126 4.473518 4.231969 6 7 8 9 10 6 C 0.000000 7 H 4.884712 0.000000 8 H 2.182246 4.756336 0.000000 9 H 3.439509 2.455666 2.491738 0.000000 10 C 4.227135 1.079554 4.566065 2.650239 0.000000 11 C 3.661027 4.037228 5.282398 4.663440 2.958580 12 H 2.138020 5.612948 4.303023 4.983942 4.662651 13 H 1.087809 5.943093 2.466022 4.305536 5.312559 14 H 4.019141 5.117958 5.905321 5.612331 4.039228 15 H 4.926207 1.799795 5.549354 3.730170 1.080009 16 H 4.586734 3.747331 5.978715 4.941870 2.724337 17 S 3.148963 4.087121 3.431420 3.001657 3.705072 18 O 2.724084 4.724276 3.879590 3.911378 4.038884 19 O 3.764198 4.885588 3.322388 3.269393 4.745128 11 12 13 14 15 11 C 0.000000 12 H 2.653751 0.000000 13 H 4.551937 2.502822 0.000000 14 H 1.080734 2.456799 4.729337 0.000000 15 H 2.722671 4.937291 6.007237 3.749160 0.000000 16 H 1.080134 3.732668 5.538002 1.801788 2.114589 17 S 4.272487 3.880242 3.847165 4.919683 4.426709 18 O 3.534766 2.717867 3.342820 3.924115 4.543101 19 O 5.623594 4.922149 4.212669 6.264136 5.593172 16 17 18 19 16 H 0.000000 17 S 4.821242 0.000000 18 O 4.279218 1.425009 0.000000 19 O 6.185669 1.419394 2.589064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903860 0.8940986 0.8356035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8891966946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000205 -0.000031 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247366804803E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032393 -0.000094248 0.000522192 2 6 -0.002482938 -0.000247450 0.003311560 3 6 -0.001201378 -0.000457386 0.001635223 4 6 -0.001530390 -0.000474380 0.001793884 5 6 -0.003406733 -0.000984426 0.003799390 6 6 -0.000449982 -0.000264506 0.000641423 7 1 0.000030041 -0.000011139 -0.000092490 8 1 0.000078330 -0.000018701 -0.000063220 9 1 -0.000312125 -0.000021081 0.000367928 10 6 0.000270994 -0.000261254 -0.000698757 11 6 0.000060330 0.000571500 -0.000754596 12 1 -0.000500234 -0.000104099 0.000564085 13 1 0.000041751 0.000005141 -0.000020241 14 1 -0.000033953 0.000068792 -0.000072315 15 1 0.000138678 -0.000014775 -0.000193409 16 1 0.000181101 0.000077577 -0.000246066 17 16 0.004839671 -0.000498256 -0.004877814 18 8 0.003327138 0.001187464 -0.005683497 19 8 0.000982093 0.001541224 0.000066722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683497 RMS 0.001640512 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005109070 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 2.72891 # 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 0.522093 -0.357939 1.765224 2 6 0 0.045454 0.823964 1.304446 3 6 0 -1.134002 0.899253 0.420748 4 6 0 -1.650630 -0.392627 -0.108218 5 6 0 -0.895414 -1.613232 0.245003 6 6 0 0.048260 -1.614052 1.213675 7 1 0 -1.364380 3.018666 0.573302 8 1 0 1.320130 -0.401570 2.508619 9 1 0 0.447350 1.773474 1.662658 10 6 0 -1.720070 2.081777 0.171858 11 6 0 -2.782352 -0.491259 -0.823533 12 1 0 -1.167731 -2.524838 -0.288799 13 1 0 0.531979 -2.529980 1.546360 14 1 0 -3.163799 -1.429155 -1.201396 15 1 0 -2.601254 2.195213 -0.442263 16 1 0 -3.404686 0.352490 -1.083258 17 16 0 1.410584 0.363698 -0.840478 18 8 0 0.717652 -0.783824 -1.318568 19 8 0 2.731980 0.526452 -0.350680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355137 0.000000 3 C 2.476045 1.475705 0.000000 4 C 2.869097 2.520400 1.488511 0.000000 5 C 2.428201 2.819144 2.529899 1.478172 0.000000 6 C 1.451394 2.439707 2.888456 2.474976 1.352348 7 H 4.047335 2.709044 2.137348 3.490463 4.667139 8 H 1.091514 2.139338 3.474782 3.958956 3.391270 9 H 2.135188 1.091515 2.192550 3.497073 3.909289 10 C 3.676727 2.445796 1.343050 2.491172 3.786621 11 C 4.199857 3.775526 2.489743 1.342460 2.441542 12 H 3.430739 3.901887 3.496998 2.193656 1.090930 13 H 2.183063 3.397672 3.975190 3.474146 2.138085 14 H 4.851200 4.653503 3.488970 2.135207 2.696577 15 H 4.598574 3.454906 2.139422 2.777083 4.229241 16 H 4.902872 4.222189 2.777947 2.140704 3.453228 17 S 2.846025 2.583820 2.890057 3.237169 3.225546 18 O 3.119198 3.149132 3.047391 2.688260 2.394713 19 O 3.184776 3.169445 3.959786 4.484503 4.253360 6 7 8 9 10 6 C 0.000000 7 H 4.885459 0.000000 8 H 2.182807 4.759208 0.000000 9 H 3.440377 2.453480 2.491628 0.000000 10 C 4.227472 1.079553 4.568400 2.648631 0.000000 11 C 3.663775 4.035018 5.285986 4.662740 2.956309 12 H 2.136724 5.613584 4.303866 4.989204 4.662423 13 H 1.087928 5.943946 2.465209 4.305857 5.313123 14 H 4.022943 5.115718 5.909802 5.612489 4.036932 15 H 4.926718 1.799806 5.552318 3.728611 1.080045 16 H 4.589773 3.743733 5.982815 4.939376 2.720971 17 S 3.160217 4.092439 3.436607 3.030013 3.711821 18 O 2.747657 4.730006 3.893129 3.937073 4.046669 19 O 3.772442 4.883138 3.321165 3.290612 4.744769 11 12 13 14 15 11 C 0.000000 12 H 2.651111 0.000000 13 H 4.556048 2.501369 0.000000 14 H 1.080708 2.453089 4.735056 0.000000 15 H 2.719429 4.935324 6.008263 3.745501 0.000000 16 H 1.080124 3.730168 5.542640 1.801732 2.109978 17 S 4.279247 3.910972 3.852572 4.926415 4.428077 18 O 3.546926 2.765180 3.360259 3.936476 4.545076 19 O 5.627361 4.951964 4.216698 6.269635 5.588966 16 17 18 19 16 H 0.000000 17 S 4.821400 0.000000 18 O 4.282552 1.423212 0.000000 19 O 6.182686 1.418618 2.590588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825434 0.8881118 0.8326062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4268929271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340637078864E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084044 -0.000116483 0.000497483 2 6 -0.002242557 -0.000273121 0.002967889 3 6 -0.001176671 -0.000414546 0.001574572 4 6 -0.001489700 -0.000429394 0.001714754 5 6 -0.003084627 -0.000849247 0.003477009 6 6 -0.000490914 -0.000243289 0.000653707 7 1 0.000035123 -0.000010782 -0.000091734 8 1 0.000064502 -0.000016756 -0.000054205 9 1 -0.000284850 -0.000026431 0.000334993 10 6 0.000265143 -0.000249528 -0.000629607 11 6 0.000071604 0.000499681 -0.000687284 12 1 -0.000451177 -0.000082495 0.000522423 13 1 0.000023151 0.000001163 -0.000008844 14 1 -0.000023425 0.000061974 -0.000074441 15 1 0.000129146 -0.000015482 -0.000173227 16 1 0.000168768 0.000065262 -0.000221389 17 16 0.004559411 -0.000448216 -0.004580397 18 8 0.003097440 0.001083785 -0.005291810 19 8 0.000913679 0.001463902 0.000070108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291810 RMS 0.001524230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005227097 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 = 0.30327 NET REACTION COORDINATE UP TO THIS POINT = 3.03217 # 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 0.521653 -0.358357 1.767582 2 6 0 0.035352 0.822649 1.317718 3 6 0 -1.139308 0.897158 0.427975 4 6 0 -1.657151 -0.394505 -0.100192 5 6 0 -0.909357 -1.616841 0.260724 6 6 0 0.045866 -1.615284 1.216772 7 1 0 -1.362285 3.018330 0.568260 8 1 0 1.323931 -0.402661 2.506265 9 1 0 0.432634 1.772415 1.680268 10 6 0 -1.718910 2.080836 0.169072 11 6 0 -2.782215 -0.489182 -0.826730 12 1 0 -1.192395 -2.531352 -0.262547 13 1 0 0.533255 -2.530475 1.546456 14 1 0 -3.164946 -1.426098 -1.205649 15 1 0 -2.595249 2.194700 -0.451919 16 1 0 -3.397045 0.357187 -1.095629 17 16 0 1.418338 0.362914 -0.848342 18 8 0 0.728284 -0.780085 -1.336570 19 8 0 2.735159 0.531482 -0.350405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354120 0.000000 3 C 2.475814 1.475473 0.000000 4 C 2.870031 2.521211 1.488461 0.000000 5 C 2.429443 2.821493 2.530027 1.477687 0.000000 6 C 1.452457 2.440045 2.887767 2.474866 1.351473 7 H 4.048408 2.708522 2.137469 3.490161 4.667390 8 H 1.091451 2.138800 3.475106 3.959866 3.391794 9 H 2.134417 1.091480 2.192102 3.497539 3.911917 10 C 3.677638 2.445374 1.343155 2.490710 3.786369 11 C 4.202751 3.776009 2.489049 1.342605 2.441673 12 H 3.432389 3.905628 3.497759 2.192823 1.090988 13 H 2.183376 3.397598 3.974561 3.474435 2.137514 14 H 4.855017 4.654691 3.488475 2.135336 2.697093 15 H 4.599931 3.454591 2.139531 2.776278 4.228230 16 H 4.905729 4.221641 2.776746 2.140833 3.453270 17 S 2.857855 2.610713 2.907912 3.254542 3.250787 18 O 3.139476 3.177130 3.068332 2.714333 2.435851 19 O 3.190186 3.186906 3.968763 4.495825 4.274489 6 7 8 9 10 6 C 0.000000 7 H 4.886085 0.000000 8 H 2.183277 4.761807 0.000000 9 H 3.441063 2.451652 2.491513 0.000000 10 C 4.227695 1.079549 4.570461 2.647258 0.000000 11 C 3.666339 4.032969 5.289308 4.662092 2.954189 12 H 2.135616 5.614096 4.304595 4.993762 4.662167 13 H 1.088034 5.944677 2.464547 4.306146 5.313533 14 H 4.026564 5.113637 5.914029 5.612626 4.034782 15 H 4.927067 1.799815 5.554918 3.727280 1.080077 16 H 4.592545 3.740383 5.986538 4.937096 2.717826 17 S 3.172009 4.097543 3.442152 3.058132 3.718698 18 O 2.771787 4.735696 3.906997 3.962824 4.054699 19 O 3.781130 4.880308 3.320354 3.311369 4.744374 11 12 13 14 15 11 C 0.000000 12 H 2.648828 0.000000 13 H 4.559741 2.500072 0.000000 14 H 1.080683 2.449895 4.740298 0.000000 15 H 2.716369 4.933501 6.009020 3.742037 0.000000 16 H 1.080122 3.728025 5.546753 1.801688 2.105634 17 S 4.286161 3.941555 3.858773 4.933023 4.429612 18 O 3.559236 2.812378 3.378423 3.948634 4.547287 19 O 5.631168 4.981400 4.221616 6.274934 5.584787 16 17 18 19 16 H 0.000000 17 S 4.821732 0.000000 18 O 4.285998 1.421614 0.000000 19 O 6.179779 1.417877 2.592350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747561 0.8820934 0.8295441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647453656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426674611663E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-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 -0.000137258 -0.000130677 0.000474821 2 6 -0.002010833 -0.000283627 0.002639885 3 6 -0.001129596 -0.000370258 0.001485812 4 6 -0.001426722 -0.000385663 0.001613363 5 6 -0.002792469 -0.000734529 0.003169739 6 6 -0.000536488 -0.000225862 0.000664465 7 1 0.000038176 -0.000010959 -0.000086979 8 1 0.000051403 -0.000015307 -0.000046069 9 1 -0.000256064 -0.000029655 0.000300647 10 6 0.000252081 -0.000235549 -0.000547127 11 6 0.000075565 0.000423936 -0.000607283 12 1 -0.000404372 -0.000064180 0.000479277 13 1 0.000006557 -0.000001953 0.000001911 14 1 -0.000015207 0.000054039 -0.000071716 15 1 0.000118131 -0.000015332 -0.000151761 16 1 0.000155380 0.000052921 -0.000196811 17 16 0.004268314 -0.000388637 -0.004276335 18 8 0.002899395 0.000989515 -0.004916074 19 8 0.000844008 0.001371777 0.000070236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916074 RMS 0.001410415 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005421700 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 = 0.30327 NET REACTION COORDINATE UP TO THIS POINT = 3.33544 # 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 0.520898 -0.358914 1.770037 2 6 0 0.025516 0.821208 1.330508 3 6 0 -1.144791 0.895096 0.435347 4 6 0 -1.663889 -0.396334 -0.092004 5 6 0 -0.923101 -1.620222 0.276272 6 6 0 0.043051 -1.616518 1.220228 7 1 0 -1.359887 3.017973 0.563170 8 1 0 1.327245 -0.403758 2.504155 9 1 0 0.418338 1.771125 1.697384 10 6 0 -1.717740 2.079894 0.166479 11 6 0 -2.782073 -0.487304 -0.829784 12 1 0 -1.216572 -2.537449 -0.236500 13 1 0 0.533617 -2.531107 1.547168 14 1 0 -3.165789 -1.423267 -1.209994 15 1 0 -2.589362 2.194175 -0.461088 16 1 0 -3.389514 0.361509 -1.107632 17 16 0 1.426220 0.362193 -0.856314 18 8 0 0.739132 -0.776389 -1.354769 19 8 0 2.738358 0.536585 -0.350105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.475573 1.475260 0.000000 4 C 2.870870 2.521911 1.488405 0.000000 5 C 2.430508 2.823450 2.530074 1.477259 0.000000 6 C 1.453339 2.440282 2.887077 2.474762 1.350747 7 H 4.049352 2.708123 2.137572 3.489866 4.667542 8 H 1.091391 2.138337 3.475334 3.960678 3.392242 9 H 2.133744 1.091444 2.191698 3.497922 3.914110 10 C 3.678408 2.445035 1.343245 2.490264 3.786075 11 C 4.205374 3.776456 2.488428 1.342732 2.441851 12 H 3.433804 3.908819 3.498413 2.192110 1.091038 13 H 2.183634 3.397517 3.973924 3.474648 2.137035 14 H 4.858508 4.655775 3.488034 2.135462 2.697670 15 H 4.601076 3.454337 2.139623 2.775511 4.227263 16 H 4.908291 4.221171 2.775658 2.140936 3.453352 17 S 2.870074 2.637206 2.926170 3.272354 3.275977 18 O 3.160115 3.205039 3.089910 2.741081 2.476967 19 O 3.195942 3.203900 3.977978 4.507408 4.295398 6 7 8 9 10 6 C 0.000000 7 H 4.886560 0.000000 8 H 2.183668 4.764068 0.000000 9 H 3.441605 2.450134 2.491407 0.000000 10 C 4.227793 1.079544 4.572219 2.646099 0.000000 11 C 3.668650 4.031117 5.292316 4.661513 2.952262 12 H 2.134671 5.614510 4.305209 4.997664 4.661911 13 H 1.088127 5.945242 2.463997 4.306397 5.313779 14 H 4.029885 5.111752 5.917909 5.612749 4.032823 15 H 4.927251 1.799821 5.557133 3.726155 1.080104 16 H 4.595000 3.737348 5.989862 4.935065 2.714965 17 S 3.184412 4.102499 3.448076 3.085821 3.725733 18 O 2.796598 4.741472 3.921227 3.988531 4.063098 19 O 3.790314 4.877188 3.319982 3.331485 4.743992 11 12 13 14 15 11 C 0.000000 12 H 2.646861 0.000000 13 H 4.562985 2.498935 0.000000 14 H 1.080659 2.447149 4.744983 0.000000 15 H 2.713560 4.931862 6.009525 3.738852 0.000000 16 H 1.080124 3.726191 5.550329 1.801653 2.101649 17 S 4.293259 3.971956 3.865831 4.939585 4.431395 18 O 3.571843 2.859481 3.397428 3.960785 4.549922 19 O 5.635033 5.010395 4.227441 6.280078 5.580727 16 17 18 19 16 H 0.000000 17 S 4.822287 0.000000 18 O 4.289709 1.420182 0.000000 19 O 6.176999 1.417168 2.594254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670262 0.8760450 0.8264059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5023705289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505740911649E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189493 -0.000139667 0.000456263 2 6 -0.001791407 -0.000282962 0.002331159 3 6 -0.001066688 -0.000327315 0.001378691 4 6 -0.001348465 -0.000344300 0.001498141 5 6 -0.002527879 -0.000636596 0.002879811 6 6 -0.000582860 -0.000211576 0.000675586 7 1 0.000039209 -0.000011435 -0.000079291 8 1 0.000039095 -0.000014270 -0.000038333 9 1 -0.000227053 -0.000031052 0.000266284 10 6 0.000231407 -0.000220337 -0.000457393 11 6 0.000071178 0.000349450 -0.000520061 12 1 -0.000360794 -0.000048924 0.000436399 13 1 -0.000008259 -0.000004502 0.000012267 14 1 -0.000009516 0.000045733 -0.000065384 15 1 0.000106078 -0.000014565 -0.000130123 16 1 0.000141470 0.000041208 -0.000173040 17 16 0.003978012 -0.000323459 -0.003977113 18 8 0.002729635 0.000903544 -0.004562609 19 8 0.000776329 0.001271024 0.000068747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562609 RMS 0.001301493 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005632230 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 3.63870 # 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 0.519783 -0.359594 1.772619 2 6 0 0.015978 0.819666 1.342780 3 6 0 -1.150391 0.893081 0.442768 4 6 0 -1.670784 -0.398107 -0.083731 5 6 0 -0.936680 -1.623407 0.291644 6 6 0 0.039743 -1.617770 1.224085 7 1 0 -1.357269 3.017571 0.558205 8 1 0 1.330019 -0.404878 2.502326 9 1 0 0.404597 1.769644 1.713842 10 6 0 -1.716603 2.078951 0.164153 11 6 0 -2.781966 -0.485654 -0.832621 12 1 0 -1.240226 -2.543140 -0.210756 13 1 0 0.533009 -2.531876 1.548583 14 1 0 -3.166425 -1.420720 -1.214226 15 1 0 -2.583686 2.193661 -0.469632 16 1 0 -3.382164 0.365416 -1.119189 17 16 0 1.434224 0.361557 -0.864391 18 8 0 0.750291 -0.772726 -1.373206 19 8 0 2.741577 0.541723 -0.349782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352493 0.000000 3 C 2.475314 1.475068 0.000000 4 C 2.871603 2.522512 1.488347 0.000000 5 C 2.431418 2.825075 2.530064 1.476881 0.000000 6 C 1.454075 2.440441 2.886390 2.474645 1.350141 7 H 4.050107 2.707794 2.137658 3.489588 4.667615 8 H 1.091332 2.137934 3.475473 3.961383 3.392617 9 H 2.133161 1.091407 2.191342 3.498231 3.915925 10 C 3.679007 2.444749 1.343321 2.489852 3.785762 11 C 4.207697 3.776866 2.487884 1.342843 2.442035 12 H 3.435009 3.911520 3.498969 2.191503 1.091080 13 H 2.183844 3.397427 3.973285 3.474784 2.136632 14 H 4.861621 4.656747 3.487649 2.135579 2.698238 15 H 4.601991 3.454121 2.139700 2.774810 4.226367 16 H 4.910538 4.220782 2.774699 2.141019 3.453441 17 S 2.882721 2.663248 2.944727 3.290530 3.301164 18 O 3.181199 3.232879 3.112116 2.768517 2.518185 19 O 3.202081 3.220389 3.987355 4.519180 4.316108 6 7 8 9 10 6 C 0.000000 7 H 4.886862 0.000000 8 H 2.183991 4.765950 0.000000 9 H 3.442028 2.448875 2.491317 0.000000 10 C 4.227761 1.079539 4.573660 2.645127 0.000000 11 C 3.670664 4.029485 5.294981 4.661012 2.950552 12 H 2.133870 5.614847 4.305711 5.000963 4.661676 13 H 1.088209 5.945617 2.463528 4.306608 5.313862 14 H 4.032829 5.110086 5.921377 5.612860 4.031081 15 H 4.927278 1.799827 5.558959 3.725209 1.080127 16 H 4.597109 3.734672 5.992779 4.933303 2.712428 17 S 3.197506 4.107386 3.454427 3.112897 3.732969 18 O 2.822216 4.747473 3.935879 4.014102 4.071990 19 O 3.800049 4.873889 3.320101 3.350793 4.743687 11 12 13 14 15 11 C 0.000000 12 H 2.645170 0.000000 13 H 4.565765 2.497952 0.000000 14 H 1.080638 2.444795 4.749062 0.000000 15 H 2.711052 4.930435 6.009798 3.736007 0.000000 16 H 1.080129 3.724627 5.553367 1.801626 2.098088 17 S 4.300585 4.002147 3.873833 4.946197 4.433513 18 O 3.584896 2.906512 3.417407 3.973139 4.553163 19 O 5.638986 5.038895 4.234214 6.285136 5.576888 16 17 18 19 16 H 0.000000 17 S 4.823124 0.000000 18 O 4.293841 1.418892 0.000000 19 O 6.174404 1.416494 2.596226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593565 0.8699646 0.8231788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0392502748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578208432341E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-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 -0.000238665 -0.000145560 0.000442708 2 6 -0.001586136 -0.000274352 0.002043602 3 6 -0.000993531 -0.000287501 0.001261383 4 6 -0.001260537 -0.000305941 0.001375960 5 6 -0.002287784 -0.000552253 0.002607675 6 6 -0.000626751 -0.000199894 0.000687722 7 1 0.000038389 -0.000011993 -0.000069752 8 1 0.000027687 -0.000013585 -0.000030747 9 1 -0.000198667 -0.000030923 0.000232829 10 6 0.000203414 -0.000204638 -0.000365622 11 6 0.000058630 0.000279988 -0.000430283 12 1 -0.000320791 -0.000036401 0.000394756 13 1 -0.000021400 -0.000006666 0.000022271 14 1 -0.000006228 0.000037632 -0.000056712 15 1 0.000093337 -0.000013428 -0.000109106 16 1 0.000127378 0.000030591 -0.000150454 17 16 0.003696249 -0.000256766 -0.003690120 18 8 0.002583093 0.000825079 -0.004232882 19 8 0.000712312 0.001166610 0.000066771 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232882 RMS 0.001198863 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 = 0.000000076 at pt 69 Maximum DWI gradient std dev = 0.005816385 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 3.94196 # 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 0.518267 -0.360386 1.775363 2 6 0 0.006772 0.818049 1.354492 3 6 0 -1.156050 0.891123 0.450156 4 6 0 -1.677785 -0.399821 -0.075443 5 6 0 -0.950107 -1.626419 0.306825 6 6 0 0.035884 -1.619055 1.228387 7 1 0 -1.354530 3.017103 0.553517 8 1 0 1.332200 -0.406036 2.500837 9 1 0 0.391537 1.768010 1.729481 10 6 0 -1.715554 2.078008 0.162164 11 6 0 -2.781942 -0.484248 -0.835174 12 1 0 -1.263319 -2.548440 -0.185417 13 1 0 0.531370 -2.532786 1.550797 14 1 0 -3.166964 -1.418494 -1.218163 15 1 0 -2.578323 2.193167 -0.477430 16 1 0 -3.375070 0.368887 -1.130221 17 16 0 1.442345 0.361023 -0.872574 18 8 0 0.761843 -0.769091 -1.391910 19 8 0 2.744816 0.546861 -0.349435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.475032 1.474895 0.000000 4 C 2.872227 2.523025 1.488287 0.000000 5 C 2.432194 2.826420 2.530014 1.476545 0.000000 6 C 1.454690 2.440538 2.885713 2.474503 1.349633 7 H 4.050643 2.707497 2.137725 3.489334 4.667623 8 H 1.091276 2.137581 3.475529 3.961978 3.392926 9 H 2.132660 1.091369 2.191034 3.498477 3.917411 10 C 3.679420 2.444493 1.343384 2.489482 3.785447 11 C 4.209706 3.777240 2.487417 1.342937 2.442199 12 H 3.436027 3.913783 3.499436 2.190990 1.091112 13 H 2.184015 3.397328 3.972649 3.474847 2.136291 14 H 4.864331 4.657604 3.487319 2.135686 2.698754 15 H 4.602672 3.453926 2.139766 2.774193 4.225563 16 H 4.912467 4.220473 2.773873 2.141084 3.453518 17 S 2.895845 2.688785 2.963491 3.309005 3.326370 18 O 3.202809 3.260655 3.134937 2.796647 2.559587 19 O 3.208642 3.236325 3.996826 4.531080 4.336621 6 7 8 9 10 6 C 0.000000 7 H 4.886988 0.000000 8 H 2.184256 4.767437 0.000000 9 H 3.442353 2.447831 2.491247 0.000000 10 C 4.227604 1.079534 4.574786 2.644317 0.000000 11 C 3.672358 4.028079 5.297287 4.660589 2.949071 12 H 2.133196 5.615123 4.306108 5.003711 4.661475 13 H 1.088283 5.945792 2.463121 4.306777 5.313792 14 H 4.035352 5.108648 5.924399 5.612962 4.029568 15 H 4.927162 1.799831 5.560407 3.724418 1.080145 16 H 4.598864 3.732372 5.995287 4.931812 2.710230 17 S 3.211367 4.112299 3.461273 3.139188 3.740460 18 O 2.848756 4.753838 3.951024 4.039442 4.081496 19 O 3.810385 4.870529 3.320775 3.369127 4.743527 11 12 13 14 15 11 C 0.000000 12 H 2.643726 0.000000 13 H 4.568085 2.497116 0.000000 14 H 1.080620 2.442786 4.752521 0.000000 15 H 2.708873 4.929233 6.009869 3.733534 0.000000 16 H 1.080135 3.723297 5.555882 1.801603 2.094979 17 S 4.308188 4.032093 3.882877 4.952963 4.436064 18 O 3.598542 2.953471 3.438497 3.985905 4.557187 19 O 5.643065 5.066847 4.241987 6.290187 5.573376 16 17 18 19 16 H 0.000000 17 S 4.824306 0.000000 18 O 4.298549 1.417727 0.000000 19 O 6.172059 1.415854 2.598205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517518 0.8638488 0.8198495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5748844511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644511382842E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283136 -0.000149713 0.000434083 2 6 -0.001395965 -0.000260316 0.001778288 3 6 -0.000914693 -0.000251775 0.001140453 4 6 -0.001167359 -0.000270848 0.001252185 5 6 -0.002069198 -0.000478999 0.002353016 6 6 -0.000665510 -0.000190322 0.000700496 7 1 0.000035993 -0.000012458 -0.000059309 8 1 0.000017284 -0.000013194 -0.000023238 9 1 -0.000171493 -0.000029574 0.000200932 10 6 0.000169067 -0.000188950 -0.000276016 11 6 0.000039026 0.000217948 -0.000341777 12 1 -0.000284394 -0.000026321 0.000354858 13 1 -0.000032891 -0.000008538 0.000031808 14 1 -0.000005011 0.000030149 -0.000046815 15 1 0.000080217 -0.000012126 -0.000089278 16 1 0.000113347 0.000021359 -0.000129273 17 16 0.003427972 -0.000192168 -0.003419843 18 8 0.002454158 0.000753457 -0.003925555 19 8 0.000652586 0.001062390 0.000064984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925555 RMS 0.001103225 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005943950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 4.24521 # 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 0.516318 -0.361286 1.778310 2 6 0 -0.002065 0.816377 1.365602 3 6 0 -1.161716 0.889228 0.457437 4 6 0 -1.684844 -0.401474 -0.067206 5 6 0 -0.963381 -1.629272 0.321784 6 6 0 0.031424 -1.620384 1.233179 7 1 0 -1.351779 3.016556 0.549235 8 1 0 1.333734 -0.407250 2.499753 9 1 0 0.379278 1.766261 1.744151 10 6 0 -1.714649 2.077062 0.160568 11 6 0 -2.782052 -0.483088 -0.837381 12 1 0 -1.285805 -2.553357 -0.160590 13 1 0 0.528644 -2.533843 1.553906 14 1 0 -3.167519 -1.416606 -1.221652 15 1 0 -2.573381 2.192696 -0.484376 16 1 0 -3.368310 0.371921 -1.140643 17 16 0 1.450582 0.360608 -0.880867 18 8 0 0.773853 -0.765482 -1.410895 19 8 0 2.748078 0.551968 -0.349058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.474730 1.474741 0.000000 4 C 2.872744 2.523459 1.488228 0.000000 5 C 2.432851 2.827522 2.529936 1.476249 0.000000 6 C 1.455203 2.440586 2.885049 2.474332 1.349206 7 H 4.050954 2.707207 2.137774 3.489106 4.667580 8 H 1.091221 2.137270 3.475512 3.962465 3.393174 9 H 2.132230 1.091330 2.190773 3.498670 3.918610 10 C 3.679653 2.444254 1.343435 2.489158 3.785143 11 C 4.211403 3.777574 2.487025 1.343017 2.442328 12 H 3.436882 3.915656 3.499820 2.190560 1.091135 13 H 2.184151 3.397218 3.972024 3.474843 2.136004 14 H 4.866634 4.658347 3.487041 2.135782 2.699194 15 H 4.603130 3.453742 2.139822 2.773670 4.224858 16 H 4.914083 4.220237 2.773179 2.141136 3.453570 17 S 2.909502 2.713767 2.982381 3.327718 3.351597 18 O 3.225016 3.288352 3.158347 2.825454 2.601209 19 O 3.215662 3.251654 4.006328 4.543049 4.356921 6 7 8 9 10 6 C 0.000000 7 H 4.886946 0.000000 8 H 2.184472 4.768538 0.000000 9 H 3.442595 2.446962 2.491199 0.000000 10 C 4.227336 1.079531 4.575613 2.643646 0.000000 11 C 3.673732 4.026896 5.299237 4.660245 2.947816 12 H 2.132633 5.615349 4.306413 5.005961 4.661312 13 H 1.088348 5.945779 2.462762 4.306902 5.313587 14 H 4.037445 5.107434 5.926967 5.613056 4.028285 15 H 4.926924 1.799836 5.561501 3.723758 1.080159 16 H 4.600272 3.730439 5.997400 4.930581 2.708366 17 S 3.226070 4.117339 3.468696 3.164534 3.748265 18 O 2.876314 4.760697 3.966732 4.064447 4.091723 19 O 3.821361 4.867232 3.322077 3.386333 4.743581 11 12 13 14 15 11 C 0.000000 12 H 2.642502 0.000000 13 H 4.569963 2.496418 0.000000 14 H 1.080604 2.441087 4.755372 0.000000 15 H 2.707023 4.928256 6.009769 3.731438 0.000000 16 H 1.080142 3.722174 5.557905 1.801585 2.092324 17 S 4.316121 4.061749 3.893063 4.959988 4.439147 18 O 3.612910 3.000325 3.460819 3.999274 4.562152 19 O 5.647312 5.094191 4.250811 6.295315 5.570298 16 17 18 19 16 H 0.000000 17 S 4.825902 0.000000 18 O 4.303979 1.416676 0.000000 19 O 6.170026 1.415251 2.600142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442194 0.8576950 0.8164050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1089082610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705112207720E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-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 -0.000321732 -0.000152884 0.000429582 2 6 -0.001221399 -0.000242811 0.001535910 3 6 -0.000833836 -0.000220486 0.001020918 4 6 -0.001072319 -0.000239071 0.001130809 5 6 -0.001869583 -0.000414991 0.002115308 6 6 -0.000697071 -0.000182329 0.000712766 7 1 0.000032357 -0.000012715 -0.000048720 8 1 0.000007981 -0.000013040 -0.000015853 9 1 -0.000145973 -0.000027321 0.000171080 10 6 0.000129898 -0.000173560 -0.000191748 11 6 0.000014042 0.000164557 -0.000257565 12 1 -0.000251484 -0.000018358 0.000316999 13 1 -0.000042719 -0.000010137 0.000040677 14 1 -0.000005421 0.000023540 -0.000036596 15 1 0.000067038 -0.000010808 -0.000071029 16 1 0.000099567 0.000013652 -0.000109643 17 16 0.003176098 -0.000132467 -0.003168712 18 8 0.002337389 0.000688006 -0.003637876 19 8 0.000597169 0.000961221 0.000063694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637876 RMS 0.001014785 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005997141 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 4.54846 # 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 0.513909 -0.362291 1.781501 2 6 0 -0.010498 0.814668 1.376070 3 6 0 -1.167344 0.887400 0.464548 4 6 0 -1.691915 -0.403062 -0.059077 5 6 0 -0.976486 -1.631975 0.336480 6 6 0 0.026333 -1.621769 1.238498 7 1 0 -1.349129 3.015927 0.545459 8 1 0 1.334578 -0.408534 2.499145 9 1 0 0.367921 1.764436 1.757720 10 6 0 -1.713951 2.076112 0.159411 11 6 0 -2.782347 -0.482167 -0.839190 12 1 0 -1.307634 -2.557901 -0.136391 13 1 0 0.524791 -2.535056 1.557992 14 1 0 -3.168202 -1.415051 -1.224573 15 1 0 -2.568966 2.192242 -0.490381 16 1 0 -3.361963 0.374531 -1.150371 17 16 0 1.458934 0.360319 -0.889276 18 8 0 0.786363 -0.761903 -1.430154 19 8 0 2.751361 0.557018 -0.348647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350781 0.000000 3 C 2.474410 1.474603 0.000000 4 C 2.873161 2.523822 1.488170 0.000000 5 C 2.433406 2.828417 2.529838 1.475985 0.000000 6 C 1.455633 2.440596 2.884404 2.474131 1.348847 7 H 4.051057 2.706914 2.137807 3.488904 4.667497 8 H 1.091167 2.136995 3.475433 3.962851 3.393367 9 H 2.131864 1.091291 2.190554 3.498818 3.919562 10 C 3.679721 2.444024 1.343475 2.488880 3.784854 11 C 4.212802 3.777870 2.486701 1.343084 2.442416 12 H 3.437592 3.917183 3.500130 2.190201 1.091148 13 H 2.184258 3.397099 3.971415 3.474780 2.135762 14 H 4.868545 4.658979 3.486810 2.135867 2.699549 15 H 4.603390 3.453564 2.139871 2.773237 4.224255 16 H 4.915401 4.220064 2.772608 2.141176 3.453591 17 S 2.923746 2.738149 3.001332 3.346615 3.376832 18 O 3.247869 3.315940 3.182305 2.854905 2.643041 19 O 3.223174 3.266328 4.015805 4.555031 4.376978 6 7 8 9 10 6 C 0.000000 7 H 4.886759 0.000000 8 H 2.184644 4.769287 0.000000 9 H 3.442768 2.446235 2.491170 0.000000 10 C 4.226978 1.079528 4.576172 2.643091 0.000000 11 C 3.674802 4.025919 5.300846 4.659974 2.946771 12 H 2.132166 5.615532 4.306636 5.007768 4.661188 13 H 1.088407 5.945604 2.462441 4.306986 5.313272 14 H 4.039123 5.106428 5.929096 5.613143 4.027216 15 H 4.926589 1.799840 5.562279 3.723208 1.080169 16 H 4.601354 3.728849 5.999137 4.929591 2.706815 17 S 3.241673 4.122613 3.476780 3.188800 3.756447 18 O 2.904948 4.768162 3.983064 4.089013 4.102757 19 O 3.833004 4.864121 3.324077 3.402268 4.743921 11 12 13 14 15 11 C 0.000000 12 H 2.641473 0.000000 13 H 4.571433 2.495844 0.000000 14 H 1.080591 2.439665 4.757655 0.000000 15 H 2.705487 4.927487 6.009534 3.729703 0.000000 16 H 1.080148 3.721234 5.559477 1.801569 2.090097 17 S 4.324437 4.091057 3.904477 4.967369 4.442864 18 O 3.628110 3.047008 3.484467 4.013409 4.568192 19 O 5.651766 5.120861 4.260728 6.300598 5.567757 16 17 18 19 16 H 0.000000 17 S 4.827984 0.000000 18 O 4.310263 1.415727 0.000000 19 O 6.168371 1.414686 2.602004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367697 0.8515025 0.8128339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6411730210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760477594912E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-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 -0.000353701 -0.000155300 0.000427952 2 6 -0.001062729 -0.000223392 0.001316943 3 6 -0.000753830 -0.000193531 0.000906427 4 6 -0.000978015 -0.000210501 0.001014665 5 6 -0.001686891 -0.000358864 0.001894112 6 6 -0.000719970 -0.000175366 0.000722936 7 1 0.000027844 -0.000012709 -0.000038540 8 1 -0.000000163 -0.000013051 -0.000008716 9 1 -0.000122456 -0.000024489 0.000143638 10 6 0.000087832 -0.000158616 -0.000115019 11 6 -0.000014355 0.000120114 -0.000179938 12 1 -0.000221882 -0.000012263 0.000281360 13 1 -0.000050865 -0.000011433 0.000048617 14 1 -0.000006981 0.000017922 -0.000026724 15 1 0.000054143 -0.000009557 -0.000054599 16 1 0.000086212 0.000007489 -0.000091681 17 16 0.002942063 -0.000079518 -0.002937717 18 8 0.002227993 0.000627979 -0.003366643 19 8 0.000545751 0.000865088 0.000062926 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366643 RMS 0.000933406 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005965439 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 4.85170 # 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 0.511028 -0.363400 1.784974 2 6 0 -0.018499 0.812938 1.385868 3 6 0 -1.172895 0.885642 0.471441 4 6 0 -1.698957 -0.404584 -0.051108 5 6 0 -0.989399 -1.634537 0.350868 6 6 0 0.020598 -1.623217 1.244371 7 1 0 -1.346688 3.015214 0.542265 8 1 0 1.334694 -0.409902 2.499077 9 1 0 0.357549 1.762568 1.770083 10 6 0 -1.713520 2.075155 0.158726 11 6 0 -2.782874 -0.481469 -0.840562 12 1 0 -1.328750 -2.562083 -0.112938 13 1 0 0.519793 -2.536426 1.563115 14 1 0 -3.169113 -1.413811 -1.226841 15 1 0 -2.565175 2.191796 -0.495380 16 1 0 -3.356106 0.376741 -1.159329 17 16 0 1.467404 0.360162 -0.897811 18 8 0 0.799393 -0.758357 -1.449660 19 8 0 2.754663 0.561989 -0.348196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.474079 1.474480 0.000000 4 C 2.873487 2.524123 1.488114 0.000000 5 C 2.433871 2.829135 2.529725 1.475751 0.000000 6 C 1.455992 2.440574 2.883785 2.473904 1.348544 7 H 4.050983 2.706616 2.137825 3.488725 4.667383 8 H 1.091115 2.136751 3.475305 3.963144 3.393515 9 H 2.131553 1.091252 2.190372 3.498929 3.920302 10 C 3.679652 2.443801 1.343506 2.488644 3.784585 11 C 4.213925 3.778127 2.486438 1.343140 2.442462 12 H 3.438177 3.918411 3.500370 2.189903 1.091154 13 H 2.184340 3.396971 3.970830 3.474668 2.135558 14 H 4.870095 4.659509 3.486622 2.135941 2.699822 15 H 4.603484 3.453390 2.139913 2.772887 4.223746 16 H 4.916446 4.219942 2.772147 2.141206 3.453582 17 S 2.938628 2.761903 3.020291 3.365649 3.402045 18 O 3.271391 3.343372 3.206755 2.884937 2.685027 19 O 3.231201 3.280303 4.025204 4.566975 4.396751 6 7 8 9 10 6 C 0.000000 7 H 4.886457 0.000000 8 H 2.184781 4.769732 0.000000 9 H 3.442884 2.445625 2.491158 0.000000 10 C 4.226552 1.079527 4.576501 2.642633 0.000000 11 C 3.675594 4.025125 5.302139 4.659767 2.945916 12 H 2.131783 5.615679 4.306791 5.009190 4.661097 13 H 1.088459 5.945300 2.462152 4.307030 5.312878 14 H 4.040420 5.105607 5.930816 5.613224 4.026342 15 H 4.926183 1.799843 5.562786 3.722752 1.080175 16 H 4.602144 3.727562 6.000529 4.928814 2.705544 17 S 3.258219 4.128224 3.485608 3.211881 3.765070 18 O 2.934674 4.776324 4.000062 4.113033 4.114661 19 O 3.845323 4.861309 3.326837 3.416819 4.744608 11 12 13 14 15 11 C 0.000000 12 H 2.640619 0.000000 13 H 4.572539 2.495380 0.000000 14 H 1.080580 2.438492 4.759427 0.000000 15 H 2.704235 4.926903 6.009202 3.728294 0.000000 16 H 1.080153 3.720455 5.560650 1.801554 2.088259 17 S 4.333184 4.119954 3.917186 4.975192 4.447306 18 O 3.644216 3.093420 3.509489 4.028438 4.575410 19 O 5.656461 5.146789 4.271759 6.306102 5.565844 16 17 18 19 16 H 0.000000 17 S 4.830623 0.000000 18 O 4.317512 1.414872 0.000000 19 O 6.167151 1.414159 2.603770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294150 0.8452739 0.8091266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1717819257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811060947109E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378667 -0.000156829 0.000427718 2 6 -0.000920104 -0.000203312 0.001121634 3 6 -0.000676860 -0.000170531 0.000799494 4 6 -0.000886475 -0.000184944 0.000905602 5 6 -0.001519502 -0.000309642 0.001689190 6 6 -0.000733329 -0.000168882 0.000729235 7 1 0.000022820 -0.000012430 -0.000029120 8 1 -0.000007126 -0.000013151 -0.000001980 9 1 -0.000101224 -0.000021407 0.000118876 10 6 0.000044975 -0.000144199 -0.000047186 11 6 -0.000044135 0.000084269 -0.000110507 12 1 -0.000195382 -0.000007769 0.000248096 13 1 -0.000057333 -0.000012376 0.000055374 14 1 -0.000009245 0.000013314 -0.000017643 15 1 0.000041877 -0.000008413 -0.000040124 16 1 0.000073463 0.000002775 -0.000075476 17 16 0.002726290 -0.000034224 -0.002726825 18 8 0.002122066 0.000572534 -0.003108892 19 8 0.000497890 0.000775217 0.000062532 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108892 RMS 0.000858725 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005852642 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 5.15494 # 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 0.507668 -0.364611 1.788757 2 6 0 -0.026051 0.811201 1.394981 3 6 0 -1.178338 0.883955 0.478078 4 6 0 -1.705935 -0.406039 -0.043341 5 6 0 -1.002091 -1.636960 0.364897 6 6 0 0.014222 -1.624733 1.250808 7 1 0 -1.344557 3.014423 0.539704 8 1 0 1.334064 -0.411365 2.499605 9 1 0 0.348212 1.760690 1.781174 10 6 0 -1.713407 2.074192 0.158533 11 6 0 -2.783675 -0.480972 -0.841469 12 1 0 -1.349103 -2.565913 -0.090345 13 1 0 0.513658 -2.537953 1.569303 14 1 0 -3.170337 -1.412857 -1.228403 15 1 0 -2.562091 2.191347 -0.499337 16 1 0 -3.350804 0.378585 -1.167453 17 16 0 1.475995 0.360138 -0.906483 18 8 0 0.812940 -0.754856 -1.469359 19 8 0 2.757981 0.566862 -0.347699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.473744 1.474370 0.000000 4 C 2.873732 2.524372 1.488059 0.000000 5 C 2.434260 2.829703 2.529602 1.475541 0.000000 6 C 1.456291 2.440529 2.883196 2.473656 1.348288 7 H 4.050771 2.706316 2.137832 3.488567 4.667249 8 H 1.091065 2.136534 3.475139 3.963357 3.393624 9 H 2.131288 1.091214 2.190223 3.499013 3.920866 10 C 3.679478 2.443587 1.343530 2.488444 3.784337 11 C 4.214803 3.778347 2.486229 1.343185 2.442472 12 H 3.438656 3.919382 3.500550 2.189656 1.091153 13 H 2.184402 3.396838 3.970274 3.474517 2.135387 14 H 4.871324 4.659947 3.486471 2.136007 2.700022 15 H 4.603446 3.453222 2.139951 2.772607 4.223321 16 H 4.917248 4.219859 2.771784 2.141228 3.453545 17 S 2.954190 2.785020 3.039223 3.384778 3.427203 18 O 3.295574 3.370592 3.231625 2.915465 2.727076 19 O 3.239752 3.293550 4.034483 4.578833 4.416193 6 7 8 9 10 6 C 0.000000 7 H 4.886074 0.000000 8 H 2.184889 4.769932 0.000000 9 H 3.442953 2.445110 2.491158 0.000000 10 C 4.226086 1.079526 4.576646 2.642256 0.000000 11 C 3.676144 4.024486 5.303150 4.659616 2.945223 12 H 2.131471 5.615793 4.306891 5.010285 4.661033 13 H 1.088507 5.944907 2.461891 4.307040 5.312435 14 H 4.041385 5.104947 5.932172 5.613300 4.025636 15 H 4.925735 1.799847 5.563074 3.722373 1.080178 16 H 4.602681 3.726534 6.001611 4.928219 2.704514 17 S 3.275728 4.134272 3.495254 3.233719 3.774192 18 O 2.965459 4.785248 4.017740 4.136413 4.127466 19 O 3.858305 4.858895 3.330406 3.429914 4.745695 11 12 13 14 15 11 C 0.000000 12 H 2.639917 0.000000 13 H 4.573335 2.495013 0.000000 14 H 1.080572 2.437541 4.760758 0.000000 15 H 2.703228 4.926473 6.008809 3.727169 0.000000 16 H 1.080157 3.719817 5.561483 1.801540 2.086757 17 S 4.342405 4.148377 3.931227 4.983527 4.452554 18 O 3.661270 3.139433 3.535884 4.044443 4.583873 19 O 5.661423 5.171909 4.283895 6.311884 5.564630 16 17 18 19 16 H 0.000000 17 S 4.833885 0.000000 18 O 4.325807 1.414102 0.000000 19 O 6.166417 1.413670 2.605426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221695 0.8390149 0.8052762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7010828478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857290004711E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396621 -0.000157153 0.000427439 2 6 -0.000793509 -0.000183564 0.000949930 3 6 -0.000604563 -0.000150952 0.000701705 4 6 -0.000799236 -0.000162184 0.000804791 5 6 -0.001366197 -0.000266547 0.001500437 6 6 -0.000736850 -0.000162370 0.000730066 7 1 0.000017615 -0.000011907 -0.000020678 8 1 -0.000012922 -0.000013262 0.000004192 9 1 -0.000082480 -0.000018375 0.000096977 10 6 0.000003386 -0.000130380 0.000011095 11 6 -0.000073392 0.000056217 -0.000050266 12 1 -0.000171760 -0.000004610 0.000217347 13 1 -0.000062143 -0.000012913 0.000060717 14 1 -0.000011805 0.000009662 -0.000009652 15 1 0.000030576 -0.000007384 -0.000027643 16 1 0.000061489 -0.000000627 -0.000061083 17 16 0.002528472 0.000003343 -0.002535263 18 8 0.002016812 0.000520770 -0.002862341 19 8 0.000453127 0.000692237 0.000062228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862341 RMS 0.000790247 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005671613 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 5.45817 # 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 0.503836 -0.365923 1.792874 2 6 0 -0.033152 0.809467 1.403415 3 6 0 -1.183652 0.882338 0.484439 4 6 0 -1.712819 -0.407425 -0.035809 5 6 0 -1.014531 -1.639251 0.378520 6 6 0 0.007232 -1.626316 1.257799 7 1 0 -1.342818 3.013564 0.537806 8 1 0 1.332682 -0.412930 2.500771 9 1 0 0.339922 1.758826 1.790972 10 6 0 -1.713653 2.073222 0.158840 11 6 0 -2.784780 -0.480650 -0.841900 12 1 0 -1.368652 -2.569406 -0.068706 13 1 0 0.506425 -2.539630 1.576549 14 1 0 -3.171937 -1.412153 -1.229239 15 1 0 -2.559769 2.190887 -0.502240 16 1 0 -3.346113 0.380104 -1.174700 17 16 0 1.484712 0.360243 -0.915307 18 8 0 0.826980 -0.751413 -1.489180 19 8 0 2.761307 0.571624 -0.347150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.473414 1.474272 0.000000 4 C 2.873911 2.524574 1.488007 0.000000 5 C 2.434584 2.830147 2.529473 1.475354 0.000000 6 C 1.456541 2.440466 2.882644 2.473396 1.348072 7 H 4.050465 2.706021 2.137828 3.488425 4.667101 8 H 1.091015 2.136339 3.474946 3.963501 3.393703 9 H 2.131063 1.091177 2.190100 3.499074 3.921287 10 C 3.679232 2.443384 1.343547 2.488272 3.784109 11 C 4.215471 3.778531 2.486066 1.343222 2.442450 12 H 3.439045 3.920138 3.500676 2.189450 1.091147 13 H 2.184447 3.396700 3.969752 3.474340 2.135243 14 H 4.872276 4.660304 3.486353 2.136066 2.700160 15 H 4.603314 3.453062 2.139984 2.772383 4.222967 16 H 4.917841 4.219803 2.771501 2.141244 3.453485 17 S 2.970468 2.807522 3.058111 3.403974 3.452272 18 O 3.320377 3.397540 3.256832 2.946387 2.769066 19 O 3.248827 3.306062 4.043611 4.590564 4.435259 6 7 8 9 10 6 C 0.000000 7 H 4.885644 0.000000 8 H 2.184972 4.769947 0.000000 9 H 3.442984 2.444670 2.491166 0.000000 10 C 4.225604 1.079527 4.576652 2.641944 0.000000 11 C 3.676495 4.023975 5.303916 4.659510 2.944666 12 H 2.131218 5.615878 4.306949 5.011109 4.660986 13 H 1.088549 5.944465 2.461654 4.307020 5.311972 14 H 4.042071 5.104419 5.933213 5.613371 4.025070 15 H 4.925268 1.799851 5.563192 3.722057 1.080178 16 H 4.603009 3.725719 6.002426 4.927773 2.703684 17 S 3.294200 4.140843 3.505781 3.254308 3.783864 18 O 2.997221 4.794972 4.036089 4.159077 4.141177 19 O 3.871915 4.856961 3.334812 3.441529 4.747219 11 12 13 14 15 11 C 0.000000 12 H 2.639346 0.000000 13 H 4.573874 2.494727 0.000000 14 H 1.080564 2.436782 4.761722 0.000000 15 H 2.702427 4.926165 6.008386 3.726281 0.000000 16 H 1.080161 3.719299 5.562038 1.801526 2.085539 17 S 4.352132 4.176274 3.946601 4.992427 4.458666 18 O 3.679279 3.184909 3.563590 4.061464 4.593609 19 O 5.666669 5.196168 4.297094 6.317978 5.564163 16 17 18 19 16 H 0.000000 17 S 4.837825 0.000000 18 O 4.335197 1.413408 0.000000 19 O 6.166206 1.413216 2.606968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150471 0.8327342 0.8012782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2296207611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000069 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899559108700E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-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 -0.000407818 -0.000155906 0.000425856 2 6 -0.000682736 -0.000164900 0.000801438 3 6 -0.000538122 -0.000134215 0.000613956 4 6 -0.000717489 -0.000141995 0.000712832 5 6 -0.001225986 -0.000228970 0.001327845 6 6 -0.000730813 -0.000155430 0.000724191 7 1 0.000012527 -0.000011191 -0.000013311 8 1 -0.000017597 -0.000013312 0.000009648 9 1 -0.000066331 -0.000015630 0.000078016 10 6 -0.000035089 -0.000117233 0.000059685 11 6 -0.000100480 0.000034974 0.000000336 12 1 -0.000150776 -0.000002508 0.000189226 13 1 -0.000065355 -0.000013016 0.000064495 14 1 -0.000014331 0.000006863 -0.000002893 15 1 0.000020503 -0.000006467 -0.000017109 16 1 0.000050455 -0.000002921 -0.000048515 17 16 0.002347809 0.000033699 -0.002361775 18 8 0.001910549 0.000471846 -0.002625626 19 8 0.000411078 0.000616310 0.000061704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625626 RMS 0.000727432 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005446541 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 5.76140 # 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 0.499547 -0.367329 1.797336 2 6 0 -0.039814 0.807745 1.411195 3 6 0 -1.188828 0.880791 0.490517 4 6 0 -1.719586 -0.408744 -0.028534 5 6 0 -1.026695 -1.641413 0.391701 6 6 0 -0.000331 -1.627961 1.265314 7 1 0 -1.341534 3.012649 0.536580 8 1 0 1.330557 -0.414598 2.502597 9 1 0 0.332653 1.756993 1.799507 10 6 0 -1.714285 2.072247 0.159643 11 6 0 -2.786209 -0.480475 -0.841860 12 1 0 -1.387367 -2.572580 -0.048097 13 1 0 0.498165 -2.541443 1.584806 14 1 0 -3.173956 -1.411658 -1.229358 15 1 0 -2.558236 2.190410 -0.504110 16 1 0 -3.342067 0.381341 -1.181050 17 16 0 1.493563 0.360473 -0.924301 18 8 0 0.841472 -0.748047 -1.509035 19 8 0 2.764636 0.576264 -0.346548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349375 0.000000 3 C 2.473093 1.474184 0.000000 4 C 2.874034 2.524738 1.487957 0.000000 5 C 2.434854 2.830491 2.529341 1.475185 0.000000 6 C 1.456750 2.440390 2.882130 2.473131 1.347889 7 H 4.050103 2.705740 2.137816 3.488295 4.666948 8 H 1.090966 2.136165 3.474738 3.963589 3.393759 9 H 2.130869 1.091142 2.189998 3.499120 3.921596 10 C 3.678943 2.443195 1.343559 2.488123 3.783901 11 C 4.215964 3.778684 2.485940 1.343253 2.442405 12 H 3.439361 3.920718 3.500756 2.189278 1.091136 13 H 2.184478 3.396560 3.969269 3.474146 2.135123 14 H 4.873000 4.660592 3.486262 2.136119 2.700250 15 H 4.603121 3.452912 2.140015 2.772202 4.222673 16 H 4.918261 4.219767 2.771286 2.141255 3.453409 17 S 2.987486 2.829459 3.076957 3.423217 3.477226 18 O 3.345736 3.424164 3.282291 2.977587 2.810862 19 O 3.258410 3.317859 4.052566 4.602132 4.453907 6 7 8 9 10 6 C 0.000000 7 H 4.885196 0.000000 8 H 2.185036 4.769834 0.000000 9 H 3.442987 2.444291 2.491176 0.000000 10 C 4.225126 1.079528 4.576560 2.641684 0.000000 11 C 3.676687 4.023567 5.304479 4.659440 2.944218 12 H 2.131015 5.615935 4.306976 5.011718 4.660950 13 H 1.088587 5.944006 2.461440 4.306976 5.311512 14 H 4.042533 5.103998 5.933992 5.613437 4.024619 15 H 4.924804 1.799854 5.563189 3.721793 1.080177 16 H 4.603172 3.725073 6.003016 4.927444 2.703016 17 S 3.313609 4.148010 3.517234 3.273700 3.794127 18 O 3.029834 4.805506 4.055069 4.180977 4.155772 19 O 3.886097 4.855566 3.340063 3.451697 4.749203 11 12 13 14 15 11 C 0.000000 12 H 2.638887 0.000000 13 H 4.574211 2.494509 0.000000 14 H 1.080558 2.436189 4.762395 0.000000 15 H 2.701790 4.925947 6.007960 3.725586 0.000000 16 H 1.080164 3.718882 5.562374 1.801511 2.084555 17 S 4.362389 4.203604 3.963275 5.001923 4.465680 18 O 3.698214 3.229703 3.592490 4.079492 4.604608 19 O 5.672205 5.219523 4.311278 6.324402 5.564464 16 17 18 19 16 H 0.000000 17 S 4.842486 0.000000 18 O 4.345698 1.412781 0.000000 19 O 6.166540 1.412795 2.608397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080610 0.8264427 0.7971305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7580643049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938225762440E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412758 -0.000152830 0.000422057 2 6 -0.000587309 -0.000147801 0.000675294 3 6 -0.000478262 -0.000119744 0.000536580 4 6 -0.000642121 -0.000124134 0.000629963 5 6 -0.001098075 -0.000196358 0.001171302 6 6 -0.000715918 -0.000147795 0.000710926 7 1 0.000007787 -0.000010342 -0.000007036 8 1 -0.000021228 -0.000013243 0.000014292 9 1 -0.000052800 -0.000013330 0.000061993 10 6 -0.000069038 -0.000104862 0.000098885 11 6 -0.000124086 0.000019455 0.000041347 12 1 -0.000132210 -0.000001212 0.000163814 13 1 -0.000067065 -0.000012697 0.000066636 14 1 -0.000016572 0.000004797 0.000002589 15 1 0.000011861 -0.000005651 -0.000008449 16 1 0.000040500 -0.000004315 -0.000037729 17 16 0.002183276 0.000057798 -0.002204762 18 8 0.001802599 0.000424975 -0.002398362 19 8 0.000371419 0.000547290 0.000060657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398362 RMS 0.000669754 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005204713 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.06464 # 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 0.494823 -0.368820 1.802144 2 6 0 -0.046073 0.806041 1.418373 3 6 0 -1.193868 0.879310 0.496320 4 6 0 -1.726225 -0.409995 -0.021527 5 6 0 -1.038561 -1.643452 0.404409 6 6 0 -0.008411 -1.629659 1.273309 7 1 0 -1.340745 3.011688 0.536021 8 1 0 1.327715 -0.416367 2.505089 9 1 0 0.326335 1.755203 1.806859 10 6 0 -1.715318 2.071273 0.160926 11 6 0 -2.787971 -0.480416 -0.841365 12 1 0 -1.405238 -2.575456 -0.028565 13 1 0 0.488974 -2.543371 1.593990 14 1 0 -3.176409 -1.411331 -1.228799 15 1 0 -2.557489 2.189916 -0.504994 16 1 0 -3.338686 0.382341 -1.186506 17 16 0 1.502556 0.360820 -0.933486 18 8 0 0.856362 -0.744779 -1.528830 19 8 0 2.767958 0.580775 -0.345892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.472788 1.474104 0.000000 4 C 2.874114 2.524870 1.487910 0.000000 5 C 2.435080 2.830754 2.529208 1.475032 0.000000 6 C 1.456924 2.440307 2.881657 2.472867 1.347734 7 H 4.049719 2.705477 2.137800 3.488176 4.666794 8 H 1.090917 2.136007 3.474523 3.963633 3.393796 9 H 2.130701 1.091108 2.189912 3.499154 3.921818 10 C 3.678638 2.443024 1.343568 2.487990 3.783710 11 C 4.216317 3.778808 2.485845 1.343278 2.442343 12 H 3.439617 3.921158 3.500798 2.189133 1.091123 13 H 2.184498 3.396421 3.968825 3.473945 2.135022 14 H 4.873540 4.660822 3.486193 2.136168 2.700304 15 H 4.602894 3.452776 2.140043 2.772052 4.222424 16 H 4.918543 4.219742 2.771124 2.141261 3.453321 17 S 3.005258 2.850915 3.095784 3.442506 3.502048 18 O 3.371564 3.450426 3.307921 3.008953 2.852325 19 O 3.268475 3.328985 4.061342 4.613515 4.472105 6 7 8 9 10 6 C 0.000000 7 H 4.884754 0.000000 8 H 2.185084 4.769641 0.000000 9 H 3.442967 2.443960 2.491185 0.000000 10 C 4.224669 1.079529 4.576407 2.641466 0.000000 11 C 3.676759 4.023239 5.304877 4.659397 2.943856 12 H 2.130852 5.615968 4.306982 5.012158 4.660916 13 H 1.088621 5.943556 2.461246 4.306913 5.311074 14 H 4.042823 5.103661 5.934560 5.613499 4.024258 15 H 4.924360 1.799858 5.563104 3.721570 1.080175 16 H 4.603213 3.724558 6.003425 4.927206 2.702478 17 S 3.333912 4.155829 3.529644 3.292004 3.805009 18 O 3.063139 4.816839 4.074620 4.202101 4.171206 19 O 3.900776 4.854745 3.346144 3.460511 4.751653 11 12 13 14 15 11 C 0.000000 12 H 2.638519 0.000000 13 H 4.574396 2.494344 0.000000 14 H 1.080552 2.435733 4.762844 0.000000 15 H 2.701285 4.925793 6.007551 3.725042 0.000000 16 H 1.080167 3.718549 5.562547 1.801495 2.083759 17 S 4.373189 4.230350 3.981182 5.012029 4.473607 18 O 3.718018 3.273683 3.622417 4.098481 4.616823 19 O 5.678024 5.241951 4.326337 6.331153 5.565522 16 17 18 19 16 H 0.000000 17 S 4.847897 0.000000 18 O 4.357294 1.412215 0.000000 19 O 6.167423 1.412406 2.609719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012220 0.8201522 0.7928334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2871202991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973610891049E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 -0.000412089 -0.000147848 0.000415484 2 6 -0.000506546 -0.000132504 0.000570263 3 6 -0.000425347 -0.000107043 0.000469479 4 6 -0.000573627 -0.000108364 0.000556092 5 6 -0.000981805 -0.000168170 0.001030539 6 6 -0.000693228 -0.000139359 0.000690204 7 1 0.000003564 -0.000009421 -0.000001830 8 1 -0.000023907 -0.000013022 0.000018062 9 1 -0.000041793 -0.000011536 0.000048813 10 6 -0.000097513 -0.000093357 0.000129294 11 6 -0.000143334 0.000008617 0.000073238 12 1 -0.000115829 -0.000000490 0.000141123 13 1 -0.000067399 -0.000012005 0.000067183 14 1 -0.000018357 0.000003331 0.000006829 15 1 0.000004736 -0.000004925 -0.000001521 16 1 0.000031719 -0.000005019 -0.000028643 17 16 0.002033610 0.000076661 -0.002062497 18 8 0.001693202 0.000379632 -0.002180964 19 8 0.000333941 0.000484821 0.000058851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180964 RMS 0.000616744 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972272 at pt 71 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.36788 # 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 0.489693 -0.370386 1.807291 2 6 0 -0.051977 0.804358 1.425020 3 6 0 -1.198781 0.877893 0.501872 4 6 0 -1.732731 -0.411179 -0.014787 5 6 0 -1.050117 -1.645372 0.416631 6 6 0 -0.016939 -1.631397 1.281718 7 1 0 -1.340470 3.010696 0.536109 8 1 0 1.324192 -0.418229 2.508233 9 1 0 0.320862 1.753458 1.813153 10 6 0 -1.716748 2.070303 0.162665 11 6 0 -2.790061 -0.480448 -0.840444 12 1 0 -1.422269 -2.578055 -0.010127 13 1 0 0.478971 -2.545389 1.603984 14 1 0 -3.179290 -1.411133 -1.227619 15 1 0 -2.557496 2.189407 -0.504964 16 1 0 -3.335966 0.383147 -1.191095 17 16 0 1.511702 0.361279 -0.942887 18 8 0 0.871592 -0.741638 -1.548469 19 8 0 2.771264 0.585151 -0.345183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.472502 1.474031 0.000000 4 C 2.874162 2.524977 1.487866 0.000000 5 C 2.435270 2.830955 2.529077 1.474894 0.000000 6 C 1.457070 2.440219 2.881224 2.472610 1.347602 7 H 4.049336 2.705236 2.137779 3.488064 4.666642 8 H 1.090870 2.135863 3.474307 3.963642 3.393822 9 H 2.130552 1.091076 2.189838 3.499181 3.921977 10 C 3.678334 2.442871 1.343575 2.487870 3.783534 11 C 4.216563 3.778909 2.485774 1.343299 2.442271 12 H 3.439827 3.921487 3.500809 2.189009 1.091108 13 H 2.184510 3.396283 3.968421 3.473745 2.134936 14 H 4.873938 4.661006 3.486143 2.136212 2.700334 15 H 4.602655 3.452654 2.140069 2.771924 4.222210 16 H 4.918720 4.219723 2.771006 2.141265 3.453227 17 S 3.023792 2.872002 3.114633 3.461850 3.526734 18 O 3.397764 3.476308 3.333650 3.040376 2.893323 19 O 3.278988 3.339515 4.069946 4.624696 4.489827 6 7 8 9 10 6 C 0.000000 7 H 4.884332 0.000000 8 H 2.185120 4.769405 0.000000 9 H 3.442932 2.443668 2.491191 0.000000 10 C 4.224242 1.079530 4.576221 2.641280 0.000000 11 C 3.676746 4.022971 5.305147 4.659373 2.943562 12 H 2.130722 5.615978 4.306975 5.012471 4.660881 13 H 1.088652 5.943131 2.461072 4.306836 5.310668 14 H 4.042989 5.103388 5.934964 5.613555 4.023967 15 H 4.923943 1.799861 5.562969 3.721379 1.080172 16 H 4.603166 3.724145 6.003691 4.927033 2.702042 17 S 3.355052 4.164340 3.543025 3.309384 3.816530 18 O 3.096953 4.828944 4.094664 4.222477 4.187421 19 O 3.915862 4.854513 3.353024 3.468115 4.754560 11 12 13 14 15 11 C 0.000000 12 H 2.638227 0.000000 13 H 4.574471 2.494221 0.000000 14 H 1.080546 2.435389 4.763129 0.000000 15 H 2.700881 4.925678 6.007170 3.724614 0.000000 16 H 1.080169 3.718285 5.562602 1.801477 2.083115 17 S 4.384536 4.256514 4.000226 5.022740 4.482432 18 O 3.738612 3.316733 3.653167 4.118351 4.630180 19 O 5.684111 5.263445 4.342136 6.338213 5.567301 16 17 18 19 16 H 0.000000 17 S 4.854068 0.000000 18 O 4.369943 1.411699 0.000000 19 O 6.168844 1.412043 2.610943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945376 0.8138743 0.7883887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8174570925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100600189350E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-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 -0.000406582 -0.000141084 0.000406016 2 6 -0.000439467 -0.000119014 0.000484661 3 6 -0.000379402 -0.000095719 0.000412254 4 6 -0.000512238 -0.000094447 0.000490935 5 6 -0.000876504 -0.000143890 0.000904986 6 6 -0.000664057 -0.000130150 0.000662565 7 1 -0.000000049 -0.000008478 0.000002391 8 1 -0.000025744 -0.000012636 0.000020957 9 1 -0.000033143 -0.000010220 0.000038316 10 6 -0.000120063 -0.000082759 0.000151701 11 6 -0.000157740 0.000001497 0.000096781 12 1 -0.000101417 -0.000000149 0.000121103 13 1 -0.000066509 -0.000011025 0.000066262 14 1 -0.000019593 0.000002343 0.000009910 15 1 -0.000000872 -0.000004283 0.000003815 16 1 0.000024151 -0.000005218 -0.000021126 17 16 0.001897496 0.000091254 -0.001933246 18 8 0.001583234 0.000335525 -0.001974410 19 8 0.000298498 0.000428451 0.000056127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974410 RMS 0.000568008 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774146 at pt 71 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 6.67112 # 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 0.484188 -0.372013 1.812763 2 6 0 -0.057593 0.802699 1.431223 3 6 0 -1.203592 0.876536 0.507208 4 6 0 -1.739108 -0.412299 -0.008301 5 6 0 -1.061358 -1.647178 0.428361 6 6 0 -0.025841 -1.633160 1.290470 7 1 0 -1.340707 3.009684 0.536814 8 1 0 1.320034 -0.420171 2.512003 9 1 0 0.316097 1.751757 1.818555 10 6 0 -1.718563 2.069343 0.164830 11 6 0 -2.792464 -0.480543 -0.839136 12 1 0 -1.438477 -2.580402 0.007223 13 1 0 0.468294 -2.547469 1.614650 14 1 0 -3.182573 -1.411026 -1.225894 15 1 0 -2.558197 2.188891 -0.504114 16 1 0 -3.333889 0.383798 -1.194863 17 16 0 1.521013 0.361841 -0.952530 18 8 0 0.887101 -0.738652 -1.567864 19 8 0 2.774546 0.589390 -0.344426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472236 1.473964 0.000000 4 C 2.874186 2.525063 1.487825 0.000000 5 C 2.435432 2.831108 2.528948 1.474769 0.000000 6 C 1.457193 2.440129 2.880828 2.472366 1.347489 7 H 4.048971 2.705020 2.137755 3.487957 4.666493 8 H 1.090822 2.135732 3.474096 3.963628 3.393838 9 H 2.130419 1.091046 2.189771 3.499202 3.922089 10 C 3.678045 2.442736 1.343579 2.487759 3.783370 11 C 4.216729 3.778990 2.485723 1.343318 2.442194 12 H 3.440000 3.921733 3.500797 2.188901 1.091093 13 H 2.184516 3.396149 3.968052 3.473549 2.134863 14 H 4.874230 4.661153 3.486108 2.136253 2.700348 15 H 4.602418 3.452546 2.140093 2.771809 4.222020 16 H 4.918819 4.219707 2.770921 2.141267 3.453131 17 S 3.043089 2.892859 3.133563 3.481272 3.551289 18 O 3.424238 3.501819 3.359428 3.071761 2.933739 19 O 3.289909 3.349544 4.078396 4.635670 4.507060 6 7 8 9 10 6 C 0.000000 7 H 4.883940 0.000000 8 H 2.185146 4.769153 0.000000 9 H 3.442885 2.443408 2.491190 0.000000 10 C 4.223849 1.079532 4.576021 2.641119 0.000000 11 C 3.676677 4.022750 5.305320 4.659360 2.943319 12 H 2.130618 5.615967 4.306960 5.012690 4.660839 13 H 1.088679 5.942740 2.460915 4.306749 5.310299 14 H 4.043067 5.103164 5.935245 5.613605 4.023730 15 H 4.923558 1.799865 5.562808 3.721215 1.080168 16 H 4.603063 3.723810 6.003851 4.926906 2.701686 17 S 3.376956 4.173567 3.557375 3.326049 3.828695 18 O 3.131083 4.841779 4.115115 4.242172 4.204349 19 O 3.931256 4.854865 3.360655 3.474702 4.757902 11 12 13 14 15 11 C 0.000000 12 H 2.637994 0.000000 13 H 4.574472 2.494129 0.000000 14 H 1.080539 2.435136 4.763299 0.000000 15 H 2.700555 4.925585 6.006822 3.724273 0.000000 16 H 1.080170 3.718075 5.562579 1.801458 2.082593 17 S 4.396425 4.282114 4.020288 5.034035 4.492120 18 O 3.759902 3.358758 3.684510 4.138995 4.644583 19 O 5.690439 5.284013 4.358516 6.345543 5.569744 16 17 18 19 16 H 0.000000 17 S 4.860996 0.000000 18 O 4.383581 1.411229 0.000000 19 O 6.170777 1.411705 2.612077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880112 0.8076200 0.7838001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3496467179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103565738061E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000397116 -0.000132812 0.000393936 2 6 -0.000384875 -0.000107168 0.000416498 3 6 -0.000340154 -0.000085454 0.000364210 4 6 -0.000457813 -0.000082150 0.000433975 5 6 -0.000781518 -0.000123005 0.000793821 6 6 -0.000629802 -0.000120327 0.000629003 7 1 -0.000003017 -0.000007555 0.000005706 8 1 -0.000026856 -0.000012095 0.000023034 9 1 -0.000026605 -0.000009291 0.000030274 10 6 -0.000136722 -0.000073079 0.000167079 11 6 -0.000167261 -0.000002753 0.000112997 12 1 -0.000088757 -0.000000041 0.000103613 13 1 -0.000064563 -0.000009862 0.000064074 14 1 -0.000020251 0.000001714 0.000011958 15 1 -0.000005054 -0.000003710 0.000007740 16 1 0.000017781 -0.000005066 -0.000015016 17 16 0.001773629 0.000102347 -0.001815387 18 8 0.001473990 0.000292600 -0.001779935 19 8 0.000264966 0.000377708 0.000052421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815387 RMS 0.000523229 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004631249 at pt 71 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 6.97437 # 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 0.478340 -0.373684 1.818542 2 6 0 -0.062996 0.801066 1.437089 3 6 0 -1.208328 0.875238 0.512371 4 6 0 -1.745365 -0.413355 -0.002050 5 6 0 -1.072282 -1.648874 0.439603 6 6 0 -0.035036 -1.634928 1.299483 7 1 0 -1.341440 3.008664 0.538098 8 1 0 1.315291 -0.422178 2.516363 9 1 0 0.311878 1.750095 1.823261 10 6 0 -1.720737 2.068400 0.167385 11 6 0 -2.795158 -0.480677 -0.837484 12 1 0 -1.453889 -2.582517 0.023510 13 1 0 0.457086 -2.549581 1.625830 14 1 0 -3.186213 -1.410976 -1.223708 15 1 0 -2.559514 2.188376 -0.502549 16 1 0 -3.332420 0.384333 -1.197868 17 16 0 1.530502 0.362499 -0.962440 18 8 0 0.902831 -0.735855 -1.586936 19 8 0 2.777793 0.593486 -0.343628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874195 2.525135 1.487787 0.000000 5 C 2.435572 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440038 2.880467 2.472135 1.347392 7 H 4.048631 2.704828 2.137730 3.487855 4.666349 8 H 1.090776 2.135611 3.473892 3.963596 3.393849 9 H 2.130298 1.091016 2.189711 3.499218 3.922168 10 C 3.677776 2.442619 1.343583 2.487654 3.783216 11 C 4.216836 3.779054 2.485687 1.343334 2.442118 12 H 3.440144 3.921916 3.500765 2.188807 1.091076 13 H 2.184517 3.396018 3.967717 3.473362 2.134800 14 H 4.874445 4.661272 3.486083 2.136291 2.700353 15 H 4.602192 3.452452 2.140116 2.771704 4.221848 16 H 4.918863 4.219691 2.770861 2.141268 3.453038 17 S 3.063147 2.913643 3.152643 3.500800 3.575728 18 O 3.450890 3.526993 3.385219 3.103033 2.973473 19 O 3.301194 3.359185 4.086720 4.646436 4.523794 6 7 8 9 10 6 C 0.000000 7 H 4.883579 0.000000 8 H 2.185164 4.768902 0.000000 9 H 3.442830 2.443174 2.491184 0.000000 10 C 4.223491 1.079533 4.575821 2.640979 0.000000 11 C 3.676574 4.022564 5.305421 4.659354 2.943116 12 H 2.130534 5.615938 4.306940 5.012840 4.660787 13 H 1.088704 5.942385 2.460773 4.306655 5.309964 14 H 4.043088 5.102977 5.935435 5.613648 4.023533 15 H 4.923206 1.799868 5.562637 3.721072 1.080163 16 H 4.602925 3.723533 6.003931 4.926808 2.701392 17 S 3.399547 4.183521 3.572688 3.342244 3.841505 18 O 3.165335 4.855300 4.135889 4.261293 4.221919 19 O 3.946854 4.855780 3.368981 3.480501 4.761647 11 12 13 14 15 11 C 0.000000 12 H 2.637811 0.000000 13 H 4.574425 2.494061 0.000000 14 H 1.080533 2.434956 4.763393 0.000000 15 H 2.700287 4.925501 6.006505 3.723998 0.000000 16 H 1.080171 3.717908 5.562506 1.801438 2.082168 17 S 4.408842 4.307181 4.041234 5.045878 4.502616 18 O 3.781787 3.399681 3.716202 4.160289 4.659919 19 O 5.696973 5.303671 4.375307 6.353093 5.572771 16 17 18 19 16 H 0.000000 17 S 4.868667 0.000000 18 O 4.398130 1.410797 0.000000 19 O 6.173182 1.411389 2.613130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816422 0.8013985 0.7790725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8841343887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106281251998E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 -0.000384567 -0.000123444 0.000379768 2 6 -0.000341431 -0.000096690 0.000363613 3 6 -0.000307071 -0.000076035 0.000324467 4 6 -0.000409975 -0.000071241 0.000384563 5 6 -0.000696074 -0.000105023 0.000695925 6 6 -0.000591897 -0.000110096 0.000590870 7 1 -0.000005362 -0.000006676 0.000008239 8 1 -0.000027370 -0.000011423 0.000024391 9 1 -0.000021889 -0.000008623 0.000024408 10 6 -0.000147901 -0.000064273 0.000176463 11 6 -0.000172179 -0.000004845 0.000123022 12 1 -0.000077662 -0.000000072 0.000088460 13 1 -0.000061750 -0.000008625 0.000060871 14 1 -0.000020364 0.000001343 0.000013131 15 1 -0.000007965 -0.000003196 0.000010430 16 1 0.000012536 -0.000004685 -0.000010136 17 16 0.001660802 0.000110474 -0.001707462 18 8 0.001366914 0.000251017 -0.001598748 19 8 0.000233203 0.000332111 0.000047724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707462 RMS 0.000482153 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004565167 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 7.27763 # 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 0.472178 -0.375383 1.824610 2 6 0 -0.068273 0.799461 1.442730 3 6 0 -1.213025 0.873997 0.517415 4 6 0 -1.751515 -0.414347 0.003991 5 6 0 -1.082889 -1.650464 0.450369 6 6 0 -0.044446 -1.636685 1.308673 7 1 0 -1.342641 3.007648 0.539920 8 1 0 1.310011 -0.424233 2.521274 9 1 0 0.308030 1.748468 1.827483 10 6 0 -1.723242 2.067481 0.170292 11 6 0 -2.798111 -0.480830 -0.835534 12 1 0 -1.468534 -2.584421 0.038770 13 1 0 0.445499 -2.551694 1.637359 14 1 0 -3.190153 -1.410956 -1.221155 15 1 0 -2.561355 2.187873 -0.500389 16 1 0 -3.331518 0.384783 -1.200173 17 16 0 1.540179 0.363245 -0.972643 18 8 0 0.918728 -0.733278 -1.605620 19 8 0 2.780995 0.597440 -0.342796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.471764 1.473846 0.000000 4 C 2.874193 2.525194 1.487752 0.000000 5 C 2.435694 2.831317 2.528702 1.474550 0.000000 6 C 1.457386 2.439948 2.880137 2.471921 1.347308 7 H 4.048320 2.704657 2.137703 3.487757 4.666208 8 H 1.090730 2.135498 3.473696 3.963554 3.393857 9 H 2.130186 1.090987 2.189654 3.499231 3.922223 10 C 3.677530 2.442519 1.343585 2.487554 3.783069 11 C 4.216904 3.779107 2.485664 1.343348 2.442044 12 H 3.440267 3.922052 3.500720 2.188723 1.091060 13 H 2.184515 3.395892 3.967409 3.473185 2.134744 14 H 4.874605 4.661369 3.486068 2.136326 2.700355 15 H 4.601981 3.452370 2.140138 2.771604 4.221686 16 H 4.918869 4.219676 2.770822 2.141268 3.452948 17 S 3.083962 2.934524 3.171951 3.520471 3.600066 18 O 3.477640 3.551887 3.411009 3.134129 3.012440 19 O 3.312803 3.368566 4.094952 4.656997 4.540020 6 7 8 9 10 6 C 0.000000 7 H 4.883249 0.000000 8 H 2.185177 4.768662 0.000000 9 H 3.442769 2.442964 2.491172 0.000000 10 C 4.223164 1.079534 4.575629 2.640856 0.000000 11 C 3.676452 4.022405 5.305472 4.659350 2.942944 12 H 2.130466 5.615891 4.306919 5.012943 4.660726 13 H 1.088725 5.942062 2.460646 4.306557 5.309662 14 H 4.043075 5.102817 5.935561 5.613683 4.023366 15 H 4.922883 1.799871 5.562466 3.720946 1.080158 16 H 4.602769 3.723301 6.003955 4.926728 2.701148 17 S 3.422741 4.194207 3.588950 3.358235 3.854950 18 O 3.199524 4.869462 4.156907 4.279978 4.240062 19 O 3.962547 4.857228 3.377944 3.485761 4.765756 11 12 13 14 15 11 C 0.000000 12 H 2.637665 0.000000 13 H 4.574351 2.494009 0.000000 14 H 1.080525 2.434831 4.763440 0.000000 15 H 2.700065 4.925417 6.006217 3.723769 0.000000 16 H 1.080171 3.717776 5.562405 1.801417 2.081822 17 S 4.421767 4.331748 4.062918 5.058220 4.513854 18 O 3.804163 3.439443 3.747999 4.182101 4.676071 19 O 5.703672 5.322436 4.392334 6.360800 5.576290 16 17 18 19 16 H 0.000000 17 S 4.877055 0.000000 18 O 4.413506 1.410398 0.000000 19 O 6.176012 1.411091 2.614111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754259 0.7952172 0.7742128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4212408823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108768408351E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369841 -0.000113401 0.000364246 2 6 -0.000307644 -0.000087275 0.000323707 3 6 -0.000279468 -0.000067322 0.000292017 4 6 -0.000368134 -0.000061498 0.000341942 5 6 -0.000619389 -0.000089498 0.000609993 6 6 -0.000551695 -0.000099716 0.000549672 7 1 -0.000007137 -0.000005852 0.000010106 8 1 -0.000027415 -0.000010650 0.000025168 9 1 -0.000018694 -0.000008082 0.000020424 10 6 -0.000154279 -0.000056255 0.000180934 11 6 -0.000173035 -0.000005362 0.000128041 12 1 -0.000067908 -0.000000163 0.000075403 13 1 -0.000058263 -0.000007414 0.000056933 14 1 -0.000019993 0.000001148 0.000013579 15 1 -0.000009802 -0.000002730 0.000012081 16 1 0.000008294 -0.000004167 -0.000006286 17 16 0.001557868 0.000115978 -0.001608259 18 8 0.001263401 0.000211030 -0.001431843 19 8 0.000203134 0.000291230 0.000042139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608259 RMS 0.000444575 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004597463 at pt 95 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 7.58089 # 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 0.465731 -0.377091 1.830953 2 6 0 -0.073510 0.797888 1.448266 3 6 0 -1.217717 0.872814 0.522394 4 6 0 -1.757572 -0.415273 0.009851 5 6 0 -1.093178 -1.651948 0.460668 6 6 0 -0.053989 -1.638411 1.317958 7 1 0 -1.344281 3.006646 0.542239 8 1 0 1.304241 -0.426315 2.526704 9 1 0 0.304370 1.746869 1.831449 10 6 0 -1.726042 2.066595 0.173513 11 6 0 -2.801291 -0.480982 -0.833329 12 1 0 -1.482435 -2.586128 0.053040 13 1 0 0.433683 -2.553781 1.649075 14 1 0 -3.194328 -1.410938 -1.218324 15 1 0 -2.563622 2.187394 -0.497752 16 1 0 -3.331135 0.385178 -1.201843 17 16 0 1.550053 0.364066 -0.983164 18 8 0 0.934743 -0.730957 -1.623866 19 8 0 2.784137 0.601247 -0.341941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.471555 1.473792 0.000000 4 C 2.874186 2.525245 1.487720 0.000000 5 C 2.435803 2.831390 2.528585 1.474455 0.000000 6 C 1.457464 2.439860 2.879833 2.471721 1.347236 7 H 4.048037 2.704507 2.137675 3.487661 4.666069 8 H 1.090684 2.135392 3.473509 3.963504 3.393862 9 H 2.130081 1.090957 2.189600 3.499240 3.922262 10 C 3.677306 2.442432 1.343587 2.487459 3.782927 11 C 4.216945 3.779150 2.485650 1.343362 2.441975 12 H 3.440373 3.922154 3.500664 2.188647 1.091043 13 H 2.184510 3.395770 3.967126 3.473020 2.134694 14 H 4.874727 4.661451 3.486060 2.136359 2.700358 15 H 4.601785 3.452299 2.140158 2.771508 4.221531 16 H 4.918850 4.219660 2.770797 2.141267 3.452865 17 S 3.105531 2.955675 3.191564 3.540315 3.624312 18 O 3.504421 3.576582 3.436800 3.165003 3.050569 19 O 3.324699 3.377818 4.103128 4.667354 4.555727 6 7 8 9 10 6 C 0.000000 7 H 4.882945 0.000000 8 H 2.185185 4.768437 0.000000 9 H 3.442705 2.442775 2.491155 0.000000 10 C 4.222865 1.079535 4.575448 2.640748 0.000000 11 C 3.676323 4.022265 5.305488 4.659345 2.942795 12 H 2.130409 5.615828 4.306898 5.013011 4.660653 13 H 1.088744 5.941767 2.460532 4.306458 5.309385 14 H 4.043044 5.102677 5.935641 5.613711 4.023222 15 H 4.922586 1.799874 5.562299 3.720835 1.080152 16 H 4.602608 3.723104 6.003939 4.926658 2.700942 17 S 3.446452 4.205622 3.606148 3.374303 3.869020 18 O 3.233480 4.884223 4.178105 4.298394 4.258715 19 O 3.978228 4.859172 3.387492 3.490747 4.770184 11 12 13 14 15 11 C 0.000000 12 H 2.637550 0.000000 13 H 4.574263 2.493969 0.000000 14 H 1.080518 2.434751 4.763458 0.000000 15 H 2.699876 4.925328 6.005951 3.723575 0.000000 16 H 1.080171 3.717671 5.562289 1.801394 2.081539 17 S 4.435172 4.355841 4.085192 5.071005 4.525757 18 O 3.826929 3.477991 3.779668 4.204291 4.692916 19 O 5.710489 5.340319 4.409420 6.368593 5.580203 16 17 18 19 16 H 0.000000 17 S 4.886130 0.000000 18 O 4.429624 1.410029 0.000000 19 O 6.179212 1.410810 2.615026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693539 0.7890820 0.7692298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9611812468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111047460578E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353803 -0.000103092 0.000348180 2 6 -0.000282016 -0.000078630 0.000294546 3 6 -0.000256566 -0.000059211 0.000265803 4 6 -0.000331562 -0.000052733 0.000305264 5 6 -0.000550569 -0.000076019 0.000534624 6 6 -0.000510444 -0.000089421 0.000506925 7 1 -0.000008427 -0.000005086 0.000011433 8 1 -0.000027116 -0.000009811 0.000025511 9 1 -0.000016717 -0.000007559 0.000018002 10 6 -0.000156685 -0.000048932 0.000181547 11 6 -0.000170540 -0.000004775 0.000129224 12 1 -0.000059323 -0.000000287 0.000064165 13 1 -0.000054294 -0.000006304 0.000052523 14 1 -0.000019229 0.000001064 0.000013468 15 1 -0.000010769 -0.000002302 0.000012884 16 1 0.000004916 -0.000003572 -0.000003285 17 16 0.001463825 0.000119023 -0.001516774 18 8 0.001164699 0.000172989 -0.001279829 19 8 0.000174621 0.000254659 0.000035789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516774 RMS 0.000410318 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004747892 at pt 95 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 7.88415 # 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 0.459019 -0.378791 1.837560 2 6 0 -0.078796 0.796353 1.453816 3 6 0 -1.222441 0.871691 0.527362 4 6 0 -1.763545 -0.416131 0.015555 5 6 0 -1.103143 -1.653325 0.470508 6 6 0 -0.063588 -1.640089 1.327259 7 1 0 -1.346324 3.005671 0.545017 8 1 0 1.298015 -0.428405 2.532626 9 1 0 0.300716 1.745300 1.835382 10 6 0 -1.729103 2.065751 0.177012 11 6 0 -2.804660 -0.481116 -0.830914 12 1 0 -1.495603 -2.587652 0.066347 13 1 0 0.421782 -2.555815 1.660819 14 1 0 -3.198666 -1.410902 -1.215306 15 1 0 -2.566212 2.186952 -0.494758 16 1 0 -3.331225 0.385542 -1.202935 17 16 0 1.560131 0.364949 -0.994023 18 8 0 0.950833 -0.728926 -1.641637 19 8 0 2.787205 0.604907 -0.341073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.471362 1.473742 0.000000 4 C 2.874176 2.525290 1.487692 0.000000 5 C 2.435902 2.831449 2.528472 1.474369 0.000000 6 C 1.457531 2.439774 2.879551 2.471537 1.347172 7 H 4.047779 2.704373 2.137646 3.487568 4.665934 8 H 1.090639 2.135291 3.473331 3.963451 3.393865 9 H 2.129982 1.090927 2.189546 3.499246 3.922289 10 C 3.677102 2.442359 1.343588 2.487366 3.782789 11 C 4.216968 3.779187 2.485643 1.343374 2.441912 12 H 3.440467 3.922231 3.500601 2.188578 1.091026 13 H 2.184504 3.395653 3.966862 3.472866 2.134648 14 H 4.874823 4.661520 3.486056 2.136389 2.700361 15 H 4.601604 3.452238 2.140178 2.771414 4.221379 16 H 4.918817 4.219643 2.770783 2.141265 3.452787 17 S 3.127852 2.977265 3.211558 3.560359 3.648467 18 O 3.531187 3.601172 3.462607 3.195618 3.087796 19 O 3.336848 3.387069 4.111279 4.677502 4.570895 6 7 8 9 10 6 C 0.000000 7 H 4.882663 0.000000 8 H 2.185189 4.768228 0.000000 9 H 3.442639 2.442605 2.491133 0.000000 10 C 4.222589 1.079536 4.575279 2.640653 0.000000 11 C 3.676195 4.022140 5.305480 4.659337 2.942663 12 H 2.130362 5.615752 4.306876 5.013054 4.660571 13 H 1.088761 5.941493 2.460428 4.306358 5.309130 14 H 4.043003 5.102551 5.935691 5.613731 4.023093 15 H 4.922308 1.799877 5.562139 3.720737 1.080146 16 H 4.602447 3.722934 6.003897 4.926591 2.700768 17 S 3.470590 4.217765 3.624275 3.390726 3.883698 18 O 3.267049 4.899551 4.199442 4.316723 4.277821 19 O 3.993790 4.861572 3.397582 3.495722 4.774884 11 12 13 14 15 11 C 0.000000 12 H 2.637460 0.000000 13 H 4.574171 2.493937 0.000000 14 H 1.080509 2.434706 4.763461 0.000000 15 H 2.699712 4.925229 6.005702 3.723405 0.000000 16 H 1.080170 3.717588 5.562169 1.801371 2.081307 17 S 4.449026 4.379469 4.107905 5.084168 4.538245 18 O 3.849988 3.515269 3.810988 4.226723 4.710337 19 O 5.717372 5.357319 4.426394 6.376395 5.584403 16 17 18 19 16 H 0.000000 17 S 4.895859 0.000000 18 O 4.446405 1.409685 0.000000 19 O 6.182727 1.410544 2.615882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634146 0.7829970 0.7641347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5041065734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113137529395E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337237 -0.000092838 0.000332339 2 6 -0.000263081 -0.000070530 0.000274019 3 6 -0.000237561 -0.000051628 0.000244764 4 6 -0.000299515 -0.000044774 0.000273701 5 6 -0.000488708 -0.000064254 0.000468424 6 6 -0.000469228 -0.000079415 0.000463997 7 1 -0.000009326 -0.000004379 0.000012337 8 1 -0.000026594 -0.000008937 0.000025567 9 1 -0.000015677 -0.000006976 0.000016829 10 6 -0.000155994 -0.000042207 0.000179291 11 6 -0.000165461 -0.000003444 0.000127625 12 1 -0.000051730 -0.000000428 0.000054476 13 1 -0.000050024 -0.000005346 0.000047879 14 1 -0.000018171 0.000001044 0.000012949 15 1 -0.000011063 -0.000001904 0.000013027 16 1 0.000002244 -0.000002936 -0.000000956 17 16 0.001377778 0.000119682 -0.001432197 18 8 0.001071813 0.000137244 -0.001142898 19 8 0.000147535 0.000222027 0.000028830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432197 RMS 0.000379216 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005036095 at pt 95 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 8.18741 # 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 0.452059 -0.380463 1.844429 2 6 0 -0.084215 0.794863 1.459495 3 6 0 -1.227228 0.870634 0.532371 4 6 0 -1.769442 -0.416915 0.021127 5 6 0 -1.112768 -1.654593 0.479888 6 6 0 -0.073168 -1.641700 1.336503 7 1 0 -1.348742 3.004734 0.548220 8 1 0 1.291359 -0.430481 2.539028 9 1 0 0.296895 1.743760 1.839499 10 6 0 -1.732391 2.064957 0.180753 11 6 0 -2.808183 -0.481218 -0.828323 12 1 0 -1.508034 -2.589000 0.078704 13 1 0 0.409935 -2.557772 1.672444 14 1 0 -3.203096 -1.410830 -1.212179 15 1 0 -2.569029 2.186559 -0.491519 16 1 0 -3.331749 0.385896 -1.203495 17 16 0 1.570413 0.365879 -1.005234 18 8 0 0.966959 -0.727215 -1.658912 19 8 0 2.790179 0.608417 -0.340204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471182 1.473695 0.000000 4 C 2.874165 2.525331 1.487666 0.000000 5 C 2.435993 2.831499 2.528365 1.474289 0.000000 6 C 1.457591 2.439690 2.879289 2.471367 1.347117 7 H 4.047543 2.704253 2.137616 3.487478 4.665800 8 H 1.090594 2.135196 3.473162 3.963397 3.393867 9 H 2.129888 1.090896 2.189493 3.499249 3.922308 10 C 3.676917 2.442295 1.343590 2.487277 3.782654 11 C 4.216981 3.779219 2.485641 1.343385 2.441855 12 H 3.440550 3.922292 3.500533 2.188515 1.091009 13 H 2.184497 3.395540 3.966615 3.472722 2.134606 14 H 4.874902 4.661582 3.486056 2.136416 2.700367 15 H 4.601437 3.452184 2.140196 2.771322 4.221230 16 H 4.918775 4.219626 2.770778 2.141263 3.452717 17 S 3.150925 2.999452 3.231997 3.580616 3.672513 18 O 3.557916 3.625762 3.488453 3.225942 3.124061 19 O 3.349226 3.396442 4.119430 4.687430 4.585494 6 7 8 9 10 6 C 0.000000 7 H 4.882400 0.000000 8 H 2.185189 4.768035 0.000000 9 H 3.442571 2.442453 2.491109 0.000000 10 C 4.222332 1.079537 4.575122 2.640569 0.000000 11 C 3.676071 4.022027 5.305457 4.659325 2.942545 12 H 2.130323 5.615664 4.306855 5.013081 4.660479 13 H 1.088776 5.941237 2.460334 4.306259 5.308891 14 H 4.042961 5.102435 5.935719 5.613743 4.022975 15 H 4.922048 1.799880 5.561988 3.720650 1.080139 16 H 4.602291 3.722786 6.003838 4.926526 2.700617 17 S 3.495063 4.230632 3.643331 3.407773 3.898968 18 O 3.300100 4.915420 4.220900 4.335157 4.297335 19 O 4.009130 4.864391 3.408189 3.500939 4.779806 11 12 13 14 15 11 C 0.000000 12 H 2.637390 0.000000 13 H 4.574078 2.493910 0.000000 14 H 1.080500 2.434686 4.763456 0.000000 15 H 2.699568 4.925122 6.005467 3.723251 0.000000 16 H 1.080168 3.717523 5.562050 1.801347 2.081115 17 S 4.463291 4.402620 4.130908 5.097638 4.551237 18 O 3.873253 3.551217 3.841764 4.249266 4.728223 19 O 5.724265 5.373415 4.443092 6.384124 5.588786 16 17 18 19 16 H 0.000000 17 S 4.906210 0.000000 18 O 4.463777 1.409363 0.000000 19 O 6.186500 1.410290 2.616684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575947 0.7769659 0.7589413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0501473744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115056761687E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 -0.000320818 -0.000082883 0.000317358 2 6 -0.000249465 -0.000062820 0.000260216 3 6 -0.000221698 -0.000044528 0.000227917 4 6 -0.000271252 -0.000037482 0.000246454 5 6 -0.000432948 -0.000053916 0.000410090 6 6 -0.000428940 -0.000069846 0.000422050 7 1 -0.000009930 -0.000003729 0.000012926 8 1 -0.000025953 -0.000008058 0.000025460 9 1 -0.000015331 -0.000006300 0.000016609 10 6 -0.000153031 -0.000036003 0.000175035 11 6 -0.000158557 -0.000001644 0.000124173 12 1 -0.000044972 -0.000000578 0.000046077 13 1 -0.000045618 -0.000004556 0.000043203 14 1 -0.000016914 0.000001055 0.000012156 15 1 -0.000010854 -0.000001533 0.000012685 16 1 0.000000133 -0.000002280 0.000000855 17 16 0.001298947 0.000118019 -0.001353868 18 8 0.000985466 0.000104096 -0.001020823 19 8 0.000121735 0.000192987 0.000021428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353868 RMS 0.000351099 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005477937 at pt 143 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 8.49067 # 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 0.444861 -0.382088 1.851566 2 6 0 -0.089843 0.793429 1.465410 3 6 0 -1.232104 0.869649 0.537467 4 6 0 -1.775261 -0.417620 0.026583 5 6 0 -1.122028 -1.655747 0.488801 6 6 0 -0.082659 -1.643228 1.345624 7 1 0 -1.351509 3.003848 0.551822 8 1 0 1.284286 -0.432521 2.545914 9 1 0 0.292745 1.742258 1.844003 10 6 0 -1.735874 2.064226 0.184708 11 6 0 -2.811823 -0.481274 -0.825588 12 1 0 -1.519703 -2.590177 0.090106 13 1 0 0.398268 -2.559630 1.683819 14 1 0 -3.207552 -1.410706 -1.209014 15 1 0 -2.571981 2.186227 -0.488140 16 1 0 -3.332671 0.386259 -1.203559 17 16 0 1.580894 0.366833 -1.016807 18 8 0 0.983087 -0.725854 -1.675684 19 8 0 2.793036 0.611776 -0.339345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471015 1.473651 0.000000 4 C 2.874155 2.525370 1.487644 0.000000 5 C 2.436079 2.831543 2.528263 1.474217 0.000000 6 C 1.457645 2.439610 2.879044 2.471210 1.347068 7 H 4.047326 2.704144 2.137585 3.487390 4.665669 8 H 1.090549 2.135106 3.473000 3.963341 3.393869 9 H 2.129799 1.090864 2.189440 3.499248 3.922321 10 C 3.676748 2.442241 1.343591 2.487190 3.782523 11 C 4.216988 3.779248 2.485644 1.343395 2.441805 12 H 3.440626 3.922340 3.500463 2.188458 1.090991 13 H 2.184490 3.395432 3.966383 3.472587 2.134567 14 H 4.874970 4.661637 3.486059 2.136441 2.700376 15 H 4.601283 3.452137 2.140214 2.771231 4.221083 16 H 4.918729 4.219611 2.770779 2.141261 3.452652 17 S 3.174747 3.022375 3.252930 3.601084 3.696414 18 O 3.584600 3.650462 3.514363 3.255949 3.159305 19 O 3.361812 3.406043 4.127596 4.697115 4.599480 6 7 8 9 10 6 C 0.000000 7 H 4.882153 0.000000 8 H 2.185188 4.767857 0.000000 9 H 3.442503 2.442317 2.491084 0.000000 10 C 4.222091 1.079537 4.574976 2.640496 0.000000 11 C 3.675954 4.021922 5.305424 4.659309 2.942437 12 H 2.130290 5.615567 4.306835 5.013095 4.660380 13 H 1.088788 5.940995 2.460249 4.306162 5.308666 14 H 4.042919 5.102326 5.935734 5.613749 4.022865 15 H 4.921802 1.799883 5.561845 3.720572 1.080131 16 H 4.602143 3.722652 6.003769 4.926460 2.700485 17 S 3.519777 4.244224 3.663322 3.425691 3.914809 18 O 3.332520 4.931816 4.242483 4.353889 4.317216 19 O 4.024150 4.867591 3.419299 3.506630 4.784900 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.573989 2.493887 0.000000 14 H 1.080490 2.434687 4.763450 0.000000 15 H 2.699436 4.925007 6.005243 3.723108 0.000000 16 H 1.080165 3.717471 5.561935 1.801323 2.080952 17 S 4.477926 4.425254 4.154054 5.111341 4.564653 18 O 3.896643 3.585760 3.871822 4.271798 4.746471 19 O 5.731111 5.388566 4.459363 6.391698 5.593250 16 17 18 19 16 H 0.000000 17 S 4.917151 0.000000 18 O 4.481680 1.409063 0.000000 19 O 6.190477 1.410049 2.617436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3518793 0.7709918 0.7536658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5994627597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000482 -0.000086 0.000470 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116822367107E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000305058 -0.000073393 0.000303669 2 6 -0.000239940 -0.000055428 0.000251478 3 6 -0.000208310 -0.000037876 0.000214386 4 6 -0.000246128 -0.000030770 0.000222808 5 6 -0.000382497 -0.000044771 0.000358462 6 6 -0.000390273 -0.000060806 0.000381975 7 1 -0.000010314 -0.000003130 0.000013284 8 1 -0.000025279 -0.000007194 0.000025292 9 1 -0.000015484 -0.000005530 0.000017080 10 6 -0.000148514 -0.000030259 0.000169510 11 6 -0.000150503 0.000000430 0.000119617 12 1 -0.000038915 -0.000000726 0.000038756 13 1 -0.000041216 -0.000003933 0.000038652 14 1 -0.000015540 0.000001086 0.000011202 15 1 -0.000010293 -0.000001187 0.000012020 16 1 -0.000001554 -0.000001624 0.000002279 17 16 0.001226569 0.000114126 -0.001281202 18 8 0.000906082 0.000073750 -0.000913046 19 8 0.000097166 0.000167235 0.000013781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281202 RMS 0.000325781 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006073927 at pt 143 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 = 0.30326 NET REACTION COORDINATE UP TO THIS POINT = 8.79392 # 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 0.437433 -0.383649 1.858980 2 6 0 -0.095748 0.792063 1.471657 3 6 0 -1.237090 0.868745 0.542688 4 6 0 -1.780996 -0.418238 0.031936 5 6 0 -1.130892 -1.656781 0.497230 6 6 0 -0.091996 -1.644655 1.354564 7 1 0 -1.354604 3.003025 0.555803 8 1 0 1.276799 -0.434506 2.553298 9 1 0 0.288126 1.740803 1.849074 10 6 0 -1.739522 2.063567 0.188849 11 6 0 -2.815550 -0.481272 -0.822734 12 1 0 -1.530571 -2.591185 0.100533 13 1 0 0.386899 -2.561369 1.694831 14 1 0 -3.211970 -1.410516 -1.205872 15 1 0 -2.574986 2.185967 -0.484711 16 1 0 -3.333966 0.386644 -1.203148 17 16 0 1.591564 0.367788 -1.028740 18 8 0 0.999186 -0.724870 -1.691956 19 8 0 2.795749 0.614981 -0.338507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470859 1.473609 0.000000 4 C 2.874146 2.525408 1.487624 0.000000 5 C 2.436160 2.831584 2.528166 1.474151 0.000000 6 C 1.457693 2.439533 2.878813 2.471065 1.347024 7 H 4.047126 2.704045 2.137553 3.487305 4.665541 8 H 1.090504 2.135019 3.472846 3.963287 3.393870 9 H 2.129715 1.090830 2.189387 3.499245 3.922330 10 C 3.676593 2.442194 1.343592 2.487106 3.782395 11 C 4.216992 3.779277 2.485651 1.343405 2.441761 12 H 3.440697 3.922380 3.500393 2.188405 1.090974 13 H 2.184482 3.395329 3.966164 3.472462 2.134529 14 H 4.875030 4.661690 3.486064 2.136462 2.700386 15 H 4.601139 3.452096 2.140231 2.771142 4.220939 16 H 4.918682 4.219597 2.770785 2.141258 3.452594 17 S 3.199314 3.046148 3.274390 3.621745 3.720113 18 O 3.611253 3.675379 3.540363 3.285611 3.193467 19 O 3.374591 3.415964 4.135782 4.706524 4.612795 6 7 8 9 10 6 C 0.000000 7 H 4.881919 0.000000 8 H 2.185183 4.767692 0.000000 9 H 3.442435 2.442195 2.491058 0.000000 10 C 4.221865 1.079537 4.574842 2.640432 0.000000 11 C 3.675845 4.021823 5.305385 4.659290 2.942336 12 H 2.130261 5.615463 4.306815 5.013100 4.660276 13 H 1.088800 5.940766 2.460170 4.306069 5.308453 14 H 4.042882 5.102221 5.935740 5.613749 4.022761 15 H 4.921569 1.799886 5.561711 3.720502 1.080123 16 H 4.602004 3.722531 6.003693 4.926394 2.700366 17 S 3.544636 4.258540 3.684258 3.444697 3.931199 18 O 3.364219 4.948732 4.264220 4.373105 4.337433 19 O 4.038752 4.871137 3.430914 3.512999 4.790114 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573906 2.493865 0.000000 14 H 1.080480 2.434702 4.763443 0.000000 15 H 2.699314 4.924885 6.005028 3.722971 0.000000 16 H 1.080161 3.717430 5.561825 1.801299 2.080809 17 S 4.492883 4.447303 4.177203 5.125201 4.578415 18 O 3.920089 3.618815 3.901020 4.294208 4.764988 19 O 5.737850 5.402712 4.475067 6.399035 5.597693 16 17 18 19 16 H 0.000000 17 S 4.928654 0.000000 18 O 4.500067 1.408783 0.000000 19 O 6.194607 1.409818 2.618141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462538 0.7650785 0.7483268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1522694310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 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) = -0.118450554818E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-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 -0.000290311 -0.000064460 0.000291496 2 6 -0.000233448 -0.000048337 0.000246394 3 6 -0.000196825 -0.000031652 0.000203423 4 6 -0.000223597 -0.000024562 0.000202159 5 6 -0.000336691 -0.000036637 0.000312585 6 6 -0.000353709 -0.000052333 0.000344370 7 1 -0.000010550 -0.000002584 0.000013482 8 1 -0.000024636 -0.000006365 0.000025117 9 1 -0.000015979 -0.000004703 0.000018004 10 6 -0.000143026 -0.000024936 0.000163282 11 6 -0.000141869 0.000002633 0.000114535 12 1 -0.000033444 -0.000000855 0.000032331 13 1 -0.000036927 -0.000003447 0.000034331 14 1 -0.000014120 0.000001131 0.000010180 15 1 -0.000009483 -0.000000868 0.000011164 16 1 -0.000002922 -0.000000982 0.000003417 17 16 0.001159940 0.000108128 -0.001213616 18 8 0.000833850 0.000046357 -0.000818691 19 8 0.000073746 0.000144472 0.000006036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213616 RMS 0.000303052 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006822359 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 9.09717 # 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 0.429779 -0.385126 1.866686 2 6 0 -0.101984 0.790777 1.478315 3 6 0 -1.242197 0.867930 0.548062 4 6 0 -1.786635 -0.418762 0.037191 5 6 0 -1.139320 -1.657687 0.505154 6 6 0 -0.101119 -1.645968 1.363275 7 1 0 -1.358009 3.002278 0.560148 8 1 0 1.268894 -0.436412 2.561206 9 1 0 0.282917 1.739406 1.854867 10 6 0 -1.743308 2.062991 0.193154 11 6 0 -2.819333 -0.481202 -0.819780 12 1 0 -1.540583 -2.592024 0.109948 13 1 0 0.375928 -2.562972 1.705382 14 1 0 -3.216294 -1.410252 -1.202800 15 1 0 -2.577970 2.185790 -0.481314 16 1 0 -3.335617 0.387066 -1.202271 17 16 0 1.602405 0.368718 -1.041026 18 8 0 1.015232 -0.724280 -1.707743 19 8 0 2.798291 0.618032 -0.337699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874139 2.525445 1.487608 0.000000 5 C 2.436237 2.831622 2.528076 1.474090 0.000000 6 C 1.457737 2.439459 2.878596 2.470931 1.346986 7 H 4.046941 2.703954 2.137521 3.487222 4.665417 8 H 1.090460 2.134936 3.472699 3.963234 3.393870 9 H 2.129635 1.090796 2.189333 3.499239 3.922336 10 C 3.676451 2.442153 1.343593 2.487026 3.782273 11 C 4.216996 3.779306 2.485660 1.343414 2.441723 12 H 3.440763 3.922414 3.500323 2.188356 1.090956 13 H 2.184475 3.395231 3.965956 3.472345 2.134494 14 H 4.875086 4.661741 3.486070 2.136481 2.700398 15 H 4.601007 3.452059 2.140247 2.771055 4.220800 16 H 4.918637 4.219587 2.770795 2.141255 3.452541 17 S 3.224612 3.070856 3.296389 3.642563 3.743534 18 O 3.637901 3.700613 3.566480 3.314905 3.226493 19 O 3.387550 3.426273 4.143980 4.715615 4.625374 6 7 8 9 10 6 C 0.000000 7 H 4.881698 0.000000 8 H 2.185177 4.767540 0.000000 9 H 3.442369 2.442085 2.491034 0.000000 10 C 4.221652 1.079537 4.574718 2.640375 0.000000 11 C 3.675744 4.021728 5.305344 4.659269 2.942241 12 H 2.130236 5.615356 4.306796 5.013100 4.660170 13 H 1.088810 5.940547 2.460098 4.305979 5.308251 14 H 4.042848 5.102119 5.935740 5.613745 4.022659 15 H 4.921348 1.799889 5.561586 3.720439 1.080114 16 H 4.601873 3.722417 6.003616 4.926328 2.700256 17 S 3.569540 4.273576 3.706148 3.464972 3.948108 18 O 3.395129 4.966169 4.286157 4.392974 4.357962 19 O 4.052849 4.874996 3.443045 3.520218 4.795397 11 12 13 14 15 11 C 0.000000 12 H 2.637264 0.000000 13 H 4.573828 2.493846 0.000000 14 H 1.080470 2.434728 4.763438 0.000000 15 H 2.699197 4.924761 6.004823 3.722837 0.000000 16 H 1.080157 3.717398 5.561721 1.801274 2.080677 17 S 4.508113 4.468681 4.200216 5.139140 4.592447 18 O 3.943533 3.650295 3.929239 4.316403 4.783695 19 O 5.744425 5.415780 4.490080 6.406057 5.602024 16 17 18 19 16 H 0.000000 17 S 4.940689 0.000000 18 O 4.518903 1.408520 0.000000 19 O 6.198843 1.409599 2.618802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407049 0.7592309 0.7429442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7088638527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 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) = -0.119956400997E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276759 -0.000056156 0.000280831 2 6 -0.000229094 -0.000041575 0.000243782 3 6 -0.000186776 -0.000025832 0.000194404 4 6 -0.000203228 -0.000018819 0.000184008 5 6 -0.000294985 -0.000029368 0.000271669 6 6 -0.000319542 -0.000044411 0.000309594 7 1 -0.000010691 -0.000002092 0.000013567 8 1 -0.000024067 -0.000005588 0.000024963 9 1 -0.000016695 -0.000003874 0.000019183 10 6 -0.000137018 -0.000020009 0.000156776 11 6 -0.000133095 0.000004865 0.000109327 12 1 -0.000028467 -0.000000938 0.000026675 13 1 -0.000032835 -0.000003062 0.000030305 14 1 -0.000012705 0.000001191 0.000009156 15 1 -0.000008501 -0.000000578 0.000010230 16 1 -0.000004052 -0.000000368 0.000004352 17 16 0.001098321 0.000100200 -0.001150491 18 8 0.000768718 0.000021980 -0.000736677 19 8 0.000051471 0.000124434 -0.000001656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150491 RMS 0.000282674 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007709452 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 9.40042 # 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 0.421900 -0.386504 1.874698 2 6 0 -0.108593 0.789584 1.485449 3 6 0 -1.247431 0.867214 0.553611 4 6 0 -1.792161 -0.419182 0.042347 5 6 0 -1.147269 -1.658458 0.512548 6 6 0 -0.109974 -1.647152 1.371715 7 1 0 -1.361711 3.001616 0.564845 8 1 0 1.260563 -0.438221 2.569663 9 1 0 0.277021 1.738081 1.861502 10 6 0 -1.747209 2.062507 0.197604 11 6 0 -2.823147 -0.481054 -0.816737 12 1 0 -1.549681 -2.592691 0.118313 13 1 0 0.365443 -2.564425 1.715396 14 1 0 -3.220476 -1.409902 -1.199834 15 1 0 -2.580872 2.185705 -0.478010 16 1 0 -3.337612 0.387535 -1.200933 17 16 0 1.613393 0.369592 -1.053643 18 8 0 1.031204 -0.724101 -1.723069 19 8 0 2.800629 0.620932 -0.336931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470576 1.473534 0.000000 4 C 2.874134 2.525482 1.487594 0.000000 5 C 2.436311 2.831660 2.527991 1.474035 0.000000 6 C 1.457778 2.439389 2.878392 2.470806 1.346951 7 H 4.046769 2.703868 2.137489 3.487141 4.665299 8 H 1.090416 2.134857 3.472559 3.963183 3.393871 9 H 2.129560 1.090762 2.189279 3.499232 3.922341 10 C 3.676321 2.442118 1.343594 2.486948 3.782156 11 C 4.217001 3.779337 2.485671 1.343423 2.441689 12 H 3.440826 3.922446 3.500255 2.188312 1.090939 13 H 2.184469 3.395138 3.965760 3.472235 2.134460 14 H 4.875141 4.661792 3.486077 2.136498 2.700411 15 H 4.600885 3.452028 2.140264 2.770970 4.220666 16 H 4.918595 4.219580 2.770807 2.141251 3.452493 17 S 3.250617 3.096549 3.318917 3.663489 3.766590 18 O 3.664581 3.726254 3.592734 3.343809 3.258336 19 O 3.400673 3.437017 4.152170 4.724342 4.637147 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.185169 4.767400 0.000000 9 H 3.442305 2.441984 2.491012 0.000000 10 C 4.221451 1.079537 4.574604 2.640325 0.000000 11 C 3.675652 4.021636 5.305302 4.659246 2.942148 12 H 2.130215 5.615247 4.306777 5.013097 4.660062 13 H 1.088819 5.940340 2.460031 4.305894 5.308059 14 H 4.042818 5.102019 5.935738 5.613739 4.022559 15 H 4.921140 1.799892 5.561469 3.720382 1.080105 16 H 4.601752 3.722308 6.003539 4.926262 2.700152 17 S 3.594386 4.289324 3.728995 3.486649 3.965504 18 O 3.425201 4.984131 4.308351 4.413648 4.378784 19 O 4.066360 4.879133 3.455705 3.528418 4.800697 11 12 13 14 15 11 C 0.000000 12 H 2.637242 0.000000 13 H 4.573756 2.493827 0.000000 14 H 1.080459 2.434760 4.763434 0.000000 15 H 2.699081 4.924635 6.004627 3.722703 0.000000 16 H 1.080152 3.717373 5.561624 1.801251 2.080550 17 S 4.523562 4.489280 4.222962 5.153083 4.606678 18 O 3.966930 3.680120 3.956396 4.338304 4.802524 19 O 5.750778 5.427689 4.504295 6.412690 5.606155 16 17 18 19 16 H 0.000000 17 S 4.953228 0.000000 18 O 4.538162 1.408276 0.000000 19 O 6.203143 1.409389 2.619420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352217 0.7534547 0.7375383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2696230237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 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) = -0.121353677233E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-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 -0.000264424 -0.000048512 0.000271492 2 6 -0.000226129 -0.000035190 0.000242657 3 6 -0.000177791 -0.000020419 0.000186820 4 6 -0.000184693 -0.000013519 0.000167960 5 6 -0.000256961 -0.000022844 0.000235113 6 6 -0.000287897 -0.000037002 0.000277753 7 1 -0.000010773 -0.000001658 0.000013568 8 1 -0.000023597 -0.000004877 0.000024822 9 1 -0.000017547 -0.000003107 0.000020450 10 6 -0.000130802 -0.000015462 0.000150268 11 6 -0.000124501 0.000007058 0.000104257 12 1 -0.000023912 -0.000000938 0.000021688 13 1 -0.000028991 -0.000002732 0.000026609 14 1 -0.000011336 0.000001276 0.000008179 15 1 -0.000007406 -0.000000318 0.000009305 16 1 -0.000004995 0.000000197 0.000005137 17 16 0.001041014 0.000090582 -0.001091077 18 8 0.000710432 0.000000603 -0.000665787 19 8 0.000030309 0.000106863 -0.000009215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091077 RMS 0.000264384 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008719525 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 9.70367 # 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 0.413803 -0.387768 1.883025 2 6 0 -0.115602 0.788496 1.493102 3 6 0 -1.252792 0.866605 0.559346 4 6 0 -1.797556 -0.419493 0.047401 5 6 0 -1.154699 -1.659088 0.519387 6 6 0 -0.118517 -1.648196 1.379853 7 1 0 -1.365698 3.001051 0.569884 8 1 0 1.251798 -0.439916 2.578695 9 1 0 0.270369 1.736841 1.869071 10 6 0 -1.751202 2.062126 0.202182 11 6 0 -2.826972 -0.480821 -0.813616 12 1 0 -1.557807 -2.593185 0.125588 13 1 0 0.355518 -2.565714 1.724813 14 1 0 -3.224480 -1.409462 -1.197000 15 1 0 -2.583643 2.185721 -0.474851 16 1 0 -3.339944 0.388060 -1.199130 17 16 0 1.624497 0.370382 -1.066561 18 8 0 1.047089 -0.724339 -1.737970 19 8 0 2.802733 0.623683 -0.336210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347555 0.000000 3 C 2.470448 1.473499 0.000000 4 C 2.874131 2.525521 1.487583 0.000000 5 C 2.436384 2.831697 2.527913 1.473985 0.000000 6 C 1.457815 2.439323 2.878200 2.470691 1.346921 7 H 4.046610 2.703788 2.137456 3.487063 4.665187 8 H 1.090372 2.134781 3.472425 3.963134 3.393871 9 H 2.129491 1.090727 2.189225 3.499224 3.922346 10 C 3.676202 2.442088 1.343596 2.486873 3.782045 11 C 4.217008 3.779370 2.485684 1.343432 2.441660 12 H 3.440886 3.922475 3.500190 2.188271 1.090922 13 H 2.184463 3.395050 3.965575 3.472132 2.134427 14 H 4.875194 4.661843 3.486085 2.136512 2.700424 15 H 4.600773 3.452000 2.140280 2.770888 4.220539 16 H 4.918557 4.219578 2.770821 2.141248 3.452450 17 S 3.277289 3.123242 3.341946 3.684462 3.789183 18 O 3.691332 3.752378 3.619145 3.372311 3.288964 19 O 3.413945 3.448221 4.160326 4.732656 4.648049 6 7 8 9 10 6 C 0.000000 7 H 4.881291 0.000000 8 H 2.185160 4.767270 0.000000 9 H 3.442243 2.441890 2.490992 0.000000 10 C 4.221263 1.079537 4.574499 2.640280 0.000000 11 C 3.675568 4.021546 5.305263 4.659222 2.942058 12 H 2.130197 5.615139 4.306760 5.013091 4.659956 13 H 1.088828 5.940145 2.459969 4.305815 5.307879 14 H 4.042793 5.101919 5.935735 5.613731 4.022459 15 H 4.920945 1.799896 5.561360 3.720329 1.080096 16 H 4.601639 3.722201 6.003466 4.926198 2.700050 17 S 3.619073 4.305768 3.752783 3.509816 3.983346 18 O 3.454412 5.002625 4.330865 4.435250 4.399887 19 O 4.079216 4.883513 3.468907 3.537690 4.805966 11 12 13 14 15 11 C 0.000000 12 H 2.637227 0.000000 13 H 4.573690 2.493809 0.000000 14 H 1.080449 2.434798 4.763433 0.000000 15 H 2.698966 4.924512 6.004442 3.722568 0.000000 16 H 1.080146 3.717353 5.561534 1.801228 2.080422 17 S 4.539174 4.508992 4.245319 5.166955 4.621041 18 O 3.990248 3.708223 3.982436 4.359855 4.821424 19 O 5.756859 5.438364 4.517624 6.418873 5.610012 16 17 18 19 16 H 0.000000 17 S 4.966242 0.000000 18 O 4.557832 1.408049 0.000000 19 O 6.207466 1.409189 2.619996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297968 0.7477570 0.7321287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8349854807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000491 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122654672552E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 -0.000253203 -0.000041559 0.000263153 2 6 -0.000223920 -0.000029233 0.000242199 3 6 -0.000169575 -0.000015406 0.000180246 4 6 -0.000167748 -0.000008661 0.000153693 5 6 -0.000222299 -0.000016966 0.000202422 6 6 -0.000258778 -0.000030047 0.000248816 7 1 -0.000010820 -0.000001286 0.000013502 8 1 -0.000023228 -0.000004244 0.000024663 9 1 -0.000018467 -0.000002463 0.000021667 10 6 -0.000124593 -0.000011285 0.000143928 11 6 -0.000116294 0.000009166 0.000099461 12 1 -0.000019726 -0.000000813 0.000017311 13 1 -0.000025427 -0.000002414 0.000023249 14 1 -0.000010037 0.000001390 0.000007275 15 1 -0.000006239 -0.000000089 0.000008457 16 1 -0.000005786 0.000000691 0.000005817 17 16 0.000987202 0.000079537 -0.001034568 18 8 0.000658582 -0.000017862 -0.000604747 19 8 0.000010355 0.000091543 -0.000016542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034568 RMS 0.000247891 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009820132 at pt 143 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 10.00692 # 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 0.405495 -0.388905 1.891670 2 6 0 -0.123025 0.787522 1.501296 3 6 0 -1.258273 0.866111 0.565271 4 6 0 -1.802803 -0.419687 0.052349 5 6 0 -1.161576 -1.659570 0.525652 6 6 0 -0.126709 -1.649089 1.387663 7 1 0 -1.369955 3.000591 0.575256 8 1 0 1.242597 -0.441483 2.588315 9 1 0 0.262918 1.735696 1.877624 10 6 0 -1.755270 2.061853 0.206875 11 6 0 -2.830790 -0.480497 -0.810422 12 1 0 -1.564915 -2.593503 0.131747 13 1 0 0.346207 -2.566829 1.733591 14 1 0 -3.228277 -1.408924 -1.194313 15 1 0 -2.586245 2.185845 -0.471869 16 1 0 -3.342607 0.388648 -1.196861 17 16 0 1.635682 0.371057 -1.079740 18 8 0 1.062884 -0.724993 -1.752487 19 8 0 2.804574 0.626292 -0.335544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436454 2.831736 2.527842 1.473939 0.000000 6 C 1.457851 2.439262 2.878019 2.470583 1.346894 7 H 4.046462 2.703713 2.137423 3.486989 4.665081 8 H 1.090329 2.134710 3.472299 3.963087 3.393871 9 H 2.129426 1.090692 2.189171 3.499215 3.922352 10 C 3.676093 2.442063 1.343597 2.486801 3.781941 11 C 4.217017 3.779405 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500129 2.188235 1.090905 13 H 2.184458 3.394968 3.965401 3.472036 2.134396 14 H 4.875247 4.661896 3.486092 2.136524 2.700436 15 H 4.600670 3.451976 2.140296 2.770809 4.220420 16 H 4.918524 4.219580 2.770835 2.141244 3.452411 17 S 3.304569 3.150911 3.365429 3.705412 3.811218 18 O 3.718198 3.779045 3.645734 3.400412 3.318368 19 O 3.427344 3.459887 4.168418 4.740512 4.658022 6 7 8 9 10 6 C 0.000000 7 H 4.881105 0.000000 8 H 2.185149 4.767149 0.000000 9 H 3.442185 2.441802 2.490976 0.000000 10 C 4.221085 1.079537 4.574402 2.640239 0.000000 11 C 3.675491 4.021457 5.305225 4.659199 2.941969 12 H 2.130183 5.615033 4.306743 5.013085 4.659852 13 H 1.088836 5.939960 2.459912 4.305741 5.307708 14 H 4.042772 5.101819 5.935734 5.613723 4.022360 15 H 4.920761 1.799901 5.561260 3.720280 1.080087 16 H 4.601536 3.722096 6.003396 4.926135 2.699950 17 S 3.643499 4.322883 3.777480 3.534505 4.001590 18 O 3.482761 5.021660 4.353760 4.457874 4.421267 19 O 4.091360 4.888103 3.482652 3.548085 4.811157 11 12 13 14 15 11 C 0.000000 12 H 2.637218 0.000000 13 H 4.573630 2.493792 0.000000 14 H 1.080438 2.434838 4.763434 0.000000 15 H 2.698851 4.924391 6.004268 3.722431 0.000000 16 H 1.080141 3.717339 5.561451 1.801206 2.080292 17 S 4.554893 4.527707 4.267171 5.180691 4.635475 18 O 4.013472 3.734567 4.007333 4.381025 4.840361 19 O 5.762623 5.447740 4.530001 6.424554 5.613530 16 17 18 19 16 H 0.000000 17 S 4.979698 0.000000 18 O 4.577911 1.407840 0.000000 19 O 6.211778 1.409000 2.620532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244269 0.7421452 0.7267335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4054151612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 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) = -0.123870040638E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000242895 -0.000035318 0.000255407 2 6 -0.000221942 -0.000023748 0.000241722 3 6 -0.000161889 -0.000010799 0.000174336 4 6 -0.000152206 -0.000004242 0.000140933 5 6 -0.000190763 -0.000011654 0.000173217 6 6 -0.000232078 -0.000023486 0.000222612 7 1 -0.000010843 -0.000000978 0.000013373 8 1 -0.000022949 -0.000003697 0.000024442 9 1 -0.000019402 -0.000001989 0.000022726 10 6 -0.000118525 -0.000007461 0.000137836 11 6 -0.000108602 0.000011153 0.000094999 12 1 -0.000015872 -0.000000527 0.000013497 13 1 -0.000022155 -0.000002071 0.000020215 14 1 -0.000008825 0.000001541 0.000006463 15 1 -0.000005033 0.000000108 0.000007727 16 1 -0.000006440 0.000001094 0.000006417 17 16 0.000936056 0.000067344 -0.000980075 18 8 0.000612650 -0.000033540 -0.000552268 19 8 -0.000008287 0.000078269 -0.000023580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980075 RMS 0.000232888 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010981700 at pt 143 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 10.31016 # 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 0.396987 -0.389907 1.900629 2 6 0 -0.130862 0.786669 1.510036 3 6 0 -1.263865 0.865737 0.571381 4 6 0 -1.807887 -0.419760 0.057186 5 6 0 -1.167874 -1.659898 0.531332 6 6 0 -0.134524 -1.649824 1.395128 7 1 0 -1.374472 3.000242 0.580948 8 1 0 1.232966 -0.442911 2.598522 9 1 0 0.254650 1.734655 1.887181 10 6 0 -1.759396 2.061696 0.211672 11 6 0 -2.834591 -0.480077 -0.807157 12 1 0 -1.570973 -2.593642 0.136777 13 1 0 0.337548 -2.567762 1.741705 14 1 0 -3.231853 -1.408287 -1.191779 15 1 0 -2.588654 2.186081 -0.469083 16 1 0 -3.345598 0.389302 -1.194123 17 16 0 1.646912 0.371588 -1.093128 18 8 0 1.078596 -0.726057 -1.766671 19 8 0 2.806129 0.628770 -0.334939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347412 0.000000 3 C 2.470217 1.473438 0.000000 4 C 2.874134 2.525600 1.487568 0.000000 5 C 2.436523 2.831775 2.527776 1.473897 0.000000 6 C 1.457884 2.439204 2.877849 2.470483 1.346869 7 H 4.046324 2.703641 2.137390 3.486917 4.664981 8 H 1.090286 2.134642 3.472179 3.963043 3.393872 9 H 2.129368 1.090658 2.189118 3.499206 3.922358 10 C 3.675993 2.442041 1.343599 2.486733 3.781844 11 C 4.217029 3.779442 2.485712 1.343447 2.441613 12 H 3.441001 3.922533 3.500071 2.188201 1.090889 13 H 2.184455 3.394892 3.965237 3.471946 2.134366 14 H 4.875301 4.661950 3.486100 2.136534 2.700449 15 H 4.600576 3.451956 2.140312 2.770733 4.220308 16 H 4.918496 4.219586 2.770850 2.141240 3.452375 17 S 3.332382 3.179502 3.389307 3.726271 3.832600 18 O 3.745221 3.806302 3.672523 3.428128 3.346566 19 O 3.440848 3.471999 4.176412 4.747875 4.667025 6 7 8 9 10 6 C 0.000000 7 H 4.880929 0.000000 8 H 2.185137 4.767037 0.000000 9 H 3.442132 2.441719 2.490964 0.000000 10 C 4.220918 1.079537 4.574313 2.640202 0.000000 11 C 3.675422 4.021369 5.305191 4.659175 2.941882 12 H 2.130170 5.614930 4.306728 5.013080 4.659751 13 H 1.088843 5.939785 2.459858 4.305674 5.307547 14 H 4.042755 5.101720 5.935734 5.613713 4.022261 15 H 4.920589 1.799906 5.561167 3.720234 1.080077 16 H 4.601440 3.721992 6.003331 4.926073 2.699852 17 S 3.667566 4.340635 3.803030 3.560701 4.020187 18 O 3.510267 5.041246 4.377089 4.481588 4.442928 19 O 4.102750 4.892867 3.496932 3.559613 4.816230 11 12 13 14 15 11 C 0.000000 12 H 2.637214 0.000000 13 H 4.573576 2.493776 0.000000 14 H 1.080428 2.434882 4.763437 0.000000 15 H 2.698736 4.924275 6.004104 3.722294 0.000000 16 H 1.080134 3.717330 5.561374 1.801185 2.080159 17 S 4.570665 4.545332 4.288414 5.194231 4.649929 18 O 4.036608 3.759149 4.031096 4.401807 4.859321 19 O 5.768037 5.455775 4.541383 6.429696 5.616661 16 17 18 19 16 H 0.000000 17 S 4.993563 0.000000 18 O 4.598405 1.407647 0.000000 19 O 6.216051 1.408821 2.621027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191129 0.7366265 0.7213678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9813556299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.125008704931E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233239 -0.000029790 0.000247821 2 6 -0.000219752 -0.000018766 0.000240668 3 6 -0.000154541 -0.000006595 0.000168790 4 6 -0.000137933 -0.000000269 0.000129459 5 6 -0.000162166 -0.000006835 0.000147173 6 6 -0.000207646 -0.000017275 0.000198906 7 1 -0.000010851 -0.000000736 0.000013184 8 1 -0.000022735 -0.000003242 0.000024114 9 1 -0.000020301 -0.000001718 0.000023543 10 6 -0.000112670 -0.000003980 0.000132016 11 6 -0.000101479 0.000012996 0.000090866 12 1 -0.000012325 -0.000000054 0.000010217 13 1 -0.000019175 -0.000001676 0.000017488 14 1 -0.000007711 0.000001730 0.000005750 15 1 -0.000003820 0.000000278 0.000007144 16 1 -0.000006964 0.000001388 0.000006955 17 16 0.000886749 0.000054289 -0.000926702 18 8 0.000572048 -0.000046597 -0.000507098 19 8 -0.000025490 0.000066852 -0.000030295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926702 RMS 0.000219070 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012179326 at pt 143 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 10.61340 # 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 0.388295 -0.390769 1.909886 2 6 0 -0.139100 0.785943 1.519305 3 6 0 -1.269559 0.865488 0.577670 4 6 0 -1.812800 -0.419708 0.061910 5 6 0 -1.173580 -1.660069 0.536425 6 6 0 -0.141943 -1.650395 1.402237 7 1 0 -1.379235 3.000009 0.586950 8 1 0 1.222919 -0.444194 2.609301 9 1 0 0.245570 1.733723 1.897728 10 6 0 -1.763570 2.061657 0.216567 11 6 0 -2.838368 -0.479559 -0.803823 12 1 0 -1.575972 -2.593599 0.140686 13 1 0 0.329564 -2.568507 1.749146 14 1 0 -3.235201 -1.407546 -1.189394 15 1 0 -2.590859 2.186434 -0.466494 16 1 0 -3.348913 0.390026 -1.190919 17 16 0 1.658147 0.371949 -1.106669 18 8 0 1.094246 -0.727520 -1.780581 19 8 0 2.807376 0.631132 -0.334403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473411 0.000000 4 C 2.874138 2.525641 1.487564 0.000000 5 C 2.436590 2.831814 2.527716 1.473859 0.000000 6 C 1.457915 2.439150 2.877689 2.470390 1.346848 7 H 4.046195 2.703573 2.137357 3.486848 4.664887 8 H 1.090245 2.134578 3.472066 3.963002 3.393873 9 H 2.129315 1.090625 2.189065 3.499197 3.922366 10 C 3.675901 2.442023 1.343601 2.486667 3.781751 11 C 4.217043 3.779479 2.485726 1.343453 2.441595 12 H 3.441056 3.922562 3.500018 2.188172 1.090874 13 H 2.184452 3.394821 3.965082 3.471862 2.134337 14 H 4.875356 4.662004 3.486108 2.136542 2.700463 15 H 4.600490 3.451940 2.140328 2.770660 4.220202 16 H 4.918471 4.219593 2.770863 2.141237 3.452344 17 S 3.360635 3.208929 3.413509 3.746968 3.853249 18 O 3.772441 3.834182 3.699540 3.455493 3.373602 19 O 3.454428 3.484526 4.184281 4.754719 4.675035 6 7 8 9 10 6 C 0.000000 7 H 4.880762 0.000000 8 H 2.185125 4.766932 0.000000 9 H 3.442082 2.441641 2.490957 0.000000 10 C 4.220761 1.079538 4.574231 2.640169 0.000000 11 C 3.675359 4.021282 5.305159 4.659149 2.941796 12 H 2.130160 5.614829 4.306714 5.013075 4.659652 13 H 1.088851 5.939618 2.459808 4.305614 5.307394 14 H 4.042743 5.101622 5.935736 5.613703 4.022163 15 H 4.920426 1.799911 5.561080 3.720191 1.080068 16 H 4.601351 3.721890 6.003269 4.926010 2.699756 17 S 3.691180 4.358983 3.829353 3.588343 4.039086 18 O 3.536975 5.061401 4.400897 4.506431 4.464887 19 O 4.113365 4.897773 3.511727 3.572249 4.821154 11 12 13 14 15 11 C 0.000000 12 H 2.637216 0.000000 13 H 4.573527 2.493760 0.000000 14 H 1.080417 2.434928 4.763444 0.000000 15 H 2.698623 4.924162 6.003948 3.722157 0.000000 16 H 1.080128 3.717325 5.561303 1.801165 2.080029 17 S 4.586440 4.561786 4.308955 5.207523 4.664357 18 O 4.059679 3.782007 4.053756 4.422222 4.878314 19 O 5.773077 5.462448 4.551749 6.434280 5.619373 16 17 18 19 16 H 0.000000 17 S 5.007801 0.000000 18 O 4.619337 1.407470 0.000000 19 O 6.220262 1.408652 2.621484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138597 0.7312070 0.7160442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5631856484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126077848278E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223952 -0.000024965 0.000239990 2 6 -0.000216993 -0.000014300 0.000238599 3 6 -0.000147381 -0.000002798 0.000163362 4 6 -0.000124821 0.000003262 0.000119077 5 6 -0.000136360 -0.000002454 0.000124019 6 6 -0.000185288 -0.000011380 0.000177429 7 1 -0.000010841 -0.000000557 0.000012933 8 1 -0.000022550 -0.000002879 0.000023634 9 1 -0.000021122 -0.000001658 0.000024060 10 6 -0.000107064 -0.000000826 0.000126452 11 6 -0.000094929 0.000014676 0.000087022 12 1 -0.000009072 0.000000613 0.000007436 13 1 -0.000016475 -0.000001215 0.000015040 14 1 -0.000006703 0.000001955 0.000005136 15 1 -0.000002629 0.000000422 0.000006712 16 1 -0.000007359 0.000001565 0.000007438 17 16 0.000838478 0.000040669 -0.000873608 18 8 0.000536154 -0.000057238 -0.000468078 19 8 -0.000041092 0.000057109 -0.000036653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873608 RMS 0.000206144 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013397114 at pt 143 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 10.91665 # 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 0.379437 -0.391487 1.919416 2 6 0 -0.147720 0.785344 1.529074 3 6 0 -1.275344 0.865366 0.584124 4 6 0 -1.817536 -0.419528 0.066520 5 6 0 -1.178691 -1.660078 0.540938 6 6 0 -0.148956 -1.650798 1.408985 7 1 0 -1.384231 2.999894 0.593251 8 1 0 1.212478 -0.445330 2.620620 9 1 0 0.235705 1.732900 1.909224 10 6 0 -1.767786 2.061741 0.221555 11 6 0 -2.842121 -0.478941 -0.800417 12 1 0 -1.579918 -2.593371 0.143499 13 1 0 0.322264 -2.569060 1.755913 14 1 0 -3.238326 -1.406701 -1.187149 15 1 0 -2.592860 2.186907 -0.464091 16 1 0 -3.352549 0.390820 -1.187254 17 16 0 1.669345 0.372115 -1.120301 18 8 0 1.109867 -0.729366 -1.794279 19 8 0 2.808305 0.633393 -0.333945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874143 2.525681 1.487561 0.000000 5 C 2.436655 2.831855 2.527662 1.473825 0.000000 6 C 1.457945 2.439100 2.877538 2.470303 1.346828 7 H 4.046073 2.703509 2.137323 3.486782 4.664796 8 H 1.090203 2.134519 3.471959 3.962963 3.393873 9 H 2.129268 1.090593 2.189012 3.499186 3.922375 10 C 3.675816 2.442009 1.343603 2.486605 3.781663 11 C 4.217057 3.779515 2.485740 1.343460 2.441581 12 H 3.441111 3.922591 3.499968 2.188145 1.090860 13 H 2.184451 3.394755 3.964936 3.471783 2.134310 14 H 4.875409 4.662056 3.486115 2.136549 2.700478 15 H 4.600410 3.451927 2.140345 2.770592 4.220101 16 H 4.918447 4.219598 2.770876 2.141233 3.452316 17 S 3.389223 3.239085 3.437959 3.767437 3.873091 18 O 3.799897 3.862712 3.726822 3.482564 3.399553 19 O 3.468057 3.497430 4.191999 4.761031 4.682047 6 7 8 9 10 6 C 0.000000 7 H 4.880601 0.000000 8 H 2.185112 4.766833 0.000000 9 H 3.442037 2.441568 2.490955 0.000000 10 C 4.220610 1.079539 4.574154 2.640140 0.000000 11 C 3.675302 4.021199 5.305129 4.659121 2.941714 12 H 2.130153 5.614729 4.306702 5.013072 4.659554 13 H 1.088858 5.939458 2.459761 4.305561 5.307247 14 H 4.042734 5.101526 5.935738 5.613690 4.022067 15 H 4.920271 1.799918 5.560999 3.720152 1.080058 16 H 4.601268 3.721792 6.003209 4.925944 2.699665 17 S 3.714255 4.377878 3.856350 3.617332 4.058237 18 O 3.562944 5.082146 4.425216 4.532422 4.487176 19 O 4.123194 4.902793 3.527005 3.585944 4.825906 11 12 13 14 15 11 C 0.000000 12 H 2.637224 0.000000 13 H 4.573484 2.493745 0.000000 14 H 1.080407 2.434979 4.763453 0.000000 15 H 2.698516 4.924050 6.003798 3.722023 0.000000 16 H 1.080122 3.717327 5.561238 1.801147 2.079908 17 S 4.602168 4.577008 4.328712 5.220526 4.678726 18 O 4.082730 3.803214 4.075372 4.442316 4.897370 19 O 5.777733 5.467765 4.561098 6.438298 5.621648 16 17 18 19 16 H 0.000000 17 S 5.022375 0.000000 18 O 4.640738 1.407310 0.000000 19 O 6.224395 1.408492 2.621904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086759 0.7258906 0.7107717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1511828132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000477 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127083002621E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214759 -0.000020813 0.000231567 2 6 -0.000213387 -0.000010346 0.000235197 3 6 -0.000140300 0.000000589 0.000157855 4 6 -0.000112779 0.000006357 0.000109612 5 6 -0.000113210 0.000001535 0.000103507 6 6 -0.000164805 -0.000005791 0.000157898 7 1 -0.000010808 -0.000000436 0.000012623 8 1 -0.000022363 -0.000002602 0.000022974 9 1 -0.000021819 -0.000001801 0.000024246 10 6 -0.000101722 0.000002021 0.000121113 11 6 -0.000088932 0.000016181 0.000083411 12 1 -0.000006110 0.000001462 0.000005126 13 1 -0.000014041 -0.000000685 0.000012848 14 1 -0.000005801 0.000002210 0.000004617 15 1 -0.000001494 0.000000545 0.000006426 16 1 -0.000007628 0.000001618 0.000007868 17 16 0.000790531 0.000026726 -0.000820131 18 8 0.000504382 -0.000065632 -0.000434116 19 8 -0.000054954 0.000048860 -0.000042641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820131 RMS 0.000193853 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 89 Maximum DWI gradient std dev = 0.014632733 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 11.21989 # 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 0.370435 -0.392061 1.929188 2 6 0 -0.156695 0.784871 1.539303 3 6 0 -1.281210 0.865372 0.590731 4 6 0 -1.822096 -0.419219 0.071017 5 6 0 -1.183217 -1.659923 0.544887 6 6 0 -0.155560 -1.651032 1.415371 7 1 0 -1.389452 2.999900 0.599839 8 1 0 1.201675 -0.446321 2.632432 9 1 0 0.225092 1.732187 1.921610 10 6 0 -1.772040 2.061948 0.226637 11 6 0 -2.845853 -0.478221 -0.796935 12 1 0 -1.582837 -2.592953 0.145256 13 1 0 0.315645 -2.569416 1.762016 14 1 0 -3.241240 -1.405751 -1.185028 15 1 0 -2.594671 2.187504 -0.461852 16 1 0 -3.356501 0.391686 -1.183135 17 16 0 1.680468 0.372063 -1.133959 18 8 0 1.125506 -0.731580 -1.807832 19 8 0 2.808908 0.635573 -0.333574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469926 1.473365 0.000000 4 C 2.874149 2.525720 1.487560 0.000000 5 C 2.436719 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877395 2.470221 1.346811 7 H 4.045957 2.703448 2.137290 3.486719 4.664708 8 H 1.090163 2.134463 3.471858 3.962925 3.393874 9 H 2.129228 1.090563 2.188962 3.499175 3.922386 10 C 3.675737 2.441998 1.343604 2.486546 3.781576 11 C 4.217070 3.779548 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499920 2.188122 1.090847 13 H 2.184451 3.394695 3.964798 3.471709 2.134284 14 H 4.875460 4.662106 3.486121 2.136554 2.700494 15 H 4.600335 3.451917 2.140361 2.770528 4.220002 16 H 4.918421 4.219600 2.770886 2.141229 3.452292 17 S 3.418031 3.269848 3.462578 3.787618 3.892066 18 O 3.827626 3.891912 3.754416 3.509416 3.424516 19 O 3.481706 3.510664 4.199550 4.766811 4.688076 6 7 8 9 10 6 C 0.000000 7 H 4.880445 0.000000 8 H 2.185098 4.766740 0.000000 9 H 3.441997 2.441501 2.490959 0.000000 10 C 4.220464 1.079540 4.574083 2.640116 0.000000 11 C 3.675249 4.021120 5.305097 4.659087 2.941638 12 H 2.130147 5.614628 4.306690 5.013071 4.659455 13 H 1.088865 5.939301 2.459717 4.305515 5.307104 14 H 4.042729 5.101434 5.935740 5.613672 4.021975 15 H 4.920121 1.799925 5.560924 3.720117 1.080048 16 H 4.601190 3.721701 6.003147 4.925870 2.699583 17 S 3.736709 4.397270 3.883902 3.647541 4.077591 18 O 3.588253 5.103512 4.450070 4.559565 4.509838 19 O 4.132244 4.907904 3.542724 3.600629 4.830473 11 12 13 14 15 11 C 0.000000 12 H 2.637238 0.000000 13 H 4.573445 2.493732 0.000000 14 H 1.080398 2.435038 4.763467 0.000000 15 H 2.698419 4.923938 6.003651 3.721897 0.000000 16 H 1.080116 3.717335 5.561178 1.801130 2.079806 17 S 4.617808 4.590956 4.347610 5.233206 4.693013 18 O 4.105825 3.822877 4.096015 4.462159 4.916547 19 O 5.782004 5.471754 4.569445 6.441760 5.623488 16 17 18 19 16 H 0.000000 17 S 5.037247 0.000000 18 O 4.662656 1.407166 0.000000 19 O 6.228443 1.408343 2.622286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035723 0.7206792 0.7055570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7455087988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128028237777E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 -0.000205427 -0.000017289 0.000222299 2 6 -0.000208744 -0.000006885 0.000230272 3 6 -0.000133226 0.000003573 0.000152125 4 6 -0.000101734 0.000009026 0.000100919 5 6 -0.000092580 0.000005170 0.000085404 6 6 -0.000146009 -0.000000512 0.000140055 7 1 -0.000010748 -0.000000366 0.000012252 8 1 -0.000022134 -0.000002403 0.000022119 9 1 -0.000022361 -0.000002123 0.000024092 10 6 -0.000096635 0.000004579 0.000115952 11 6 -0.000083444 0.000017502 0.000079973 12 1 -0.000003441 0.000002469 0.000003252 13 1 -0.000011855 -0.000000091 0.000010885 14 1 -0.000005003 0.000002489 0.000004183 15 1 -0.000000444 0.000000649 0.000006272 16 1 -0.000007771 0.000001551 0.000008246 17 16 0.000742323 0.000012685 -0.000765839 18 8 0.000476180 -0.000071948 -0.000404224 19 8 -0.000066944 0.000041923 -0.000048236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765839 RMS 0.000181988 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015891343 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 11.52314 # 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 0.361315 -0.392493 1.939162 2 6 0 -0.165994 0.784524 1.549945 3 6 0 -1.287149 0.865506 0.597476 4 6 0 -1.826488 -0.418779 0.075404 5 6 0 -1.187174 -1.659600 0.548291 6 6 0 -0.161756 -1.651093 1.421392 7 1 0 -1.394888 3.000026 0.606705 8 1 0 1.190547 -0.447168 2.644680 9 1 0 0.213779 1.731579 1.934813 10 6 0 -1.776336 2.062280 0.231817 11 6 0 -2.849571 -0.477400 -0.793374 12 1 0 -1.584769 -2.592342 0.146011 13 1 0 0.309697 -2.569574 1.767467 14 1 0 -3.243963 -1.404694 -1.183015 15 1 0 -2.596313 2.188227 -0.459745 16 1 0 -3.360768 0.392623 -1.178571 17 16 0 1.691474 0.371773 -1.147575 18 8 0 1.141224 -0.734145 -1.821310 19 8 0 2.809187 0.637694 -0.333302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.469842 1.473344 0.000000 4 C 2.874155 2.525757 1.487560 0.000000 5 C 2.436781 2.831935 2.527563 1.473764 0.000000 6 C 1.458001 2.439011 2.877259 2.470144 1.346796 7 H 4.045847 2.703393 2.137257 3.486659 4.664619 8 H 1.090124 2.134412 3.471763 3.962888 3.393875 9 H 2.129194 1.090534 2.188912 3.499162 3.922398 10 C 3.675662 2.441991 1.343606 2.486490 3.781488 11 C 4.217079 3.779575 2.485765 1.343470 2.441563 12 H 3.441217 3.922649 3.499873 2.188101 1.090835 13 H 2.184452 3.394639 3.964666 3.471639 2.134260 14 H 4.875507 4.662149 3.486126 2.136558 2.700514 15 H 4.600265 3.451910 2.140378 2.770469 4.219903 16 H 4.918391 4.219593 2.770895 2.141225 3.452272 17 S 3.446936 3.301085 3.487287 3.807454 3.910122 18 O 3.855663 3.921803 3.782381 3.536141 3.448610 19 O 3.495347 3.524185 4.206925 4.772070 4.693151 6 7 8 9 10 6 C 0.000000 7 H 4.880291 0.000000 8 H 2.185084 4.766652 0.000000 9 H 3.441962 2.441442 2.490969 0.000000 10 C 4.220320 1.079543 4.574017 2.640098 0.000000 11 C 3.675200 4.021047 5.305062 4.659046 2.941568 12 H 2.130144 5.614524 4.306680 5.013071 4.659352 13 H 1.088872 5.939144 2.459676 4.305476 5.306960 14 H 4.042727 5.101347 5.935737 5.613647 4.021888 15 H 4.919972 1.799932 5.560852 3.720088 1.080038 16 H 4.601115 3.721619 6.003080 4.925784 2.699514 17 S 3.758463 4.417108 3.911879 3.678827 4.097102 18 O 3.612986 5.125540 4.475473 4.587855 4.532933 19 O 4.140532 4.913092 3.558834 3.616223 4.834855 11 12 13 14 15 11 C 0.000000 12 H 2.637262 0.000000 13 H 4.573410 2.493720 0.000000 14 H 1.080388 2.435105 4.763484 0.000000 15 H 2.698336 4.923820 6.003502 3.721781 0.000000 16 H 1.080110 3.717352 5.561121 1.801114 2.079735 17 S 4.633319 4.603598 4.365582 5.245534 4.707200 18 O 4.129045 3.841131 4.115769 4.481843 4.935919 19 O 5.785901 5.474461 4.576817 6.444686 5.624906 16 17 18 19 16 H 0.000000 17 S 5.052380 0.000000 18 O 4.685152 1.407036 0.000000 19 O 6.232406 1.408203 2.622635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985620 0.7155725 0.7004043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3462140958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000467 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916430182E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-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 -0.000195784 -0.000014331 0.000212038 2 6 -0.000202974 -0.000003898 0.000223763 3 6 -0.000126122 0.000006160 0.000146078 4 6 -0.000091619 0.000011293 0.000092880 5 6 -0.000074345 0.000008477 0.000069491 6 6 -0.000128722 0.000004444 0.000123680 7 1 -0.000010657 -0.000000341 0.000011825 8 1 -0.000021827 -0.000002271 0.000021061 9 1 -0.000022723 -0.000002596 0.000023603 10 6 -0.000091791 0.000006864 0.000110926 11 6 -0.000078408 0.000018631 0.000076650 12 1 -0.000001066 0.000003599 0.000001775 13 1 -0.000009897 0.000000555 0.000009122 14 1 -0.000004307 0.000002779 0.000003825 15 1 0.000000498 0.000000741 0.000006229 16 1 -0.000007797 0.000001377 0.000008568 17 16 0.000693425 -0.000001220 -0.000710594 18 8 0.000451032 -0.000076380 -0.000377546 19 8 -0.000076918 0.000036119 -0.000053374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710594 RMS 0.000170397 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017180378 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 11.82639 # 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 0.352103 -0.392783 1.949296 2 6 0 -0.175585 0.784299 1.560948 3 6 0 -1.293156 0.865771 0.604346 4 6 0 -1.830720 -0.418206 0.079688 5 6 0 -1.190584 -1.659104 0.551175 6 6 0 -0.167550 -1.650981 1.427049 7 1 0 -1.400535 3.000275 0.613843 8 1 0 1.179137 -0.447878 2.657298 9 1 0 0.201820 1.731073 1.948752 10 6 0 -1.780680 2.062739 0.237101 11 6 0 -2.853288 -0.476476 -0.789728 12 1 0 -1.585763 -2.591530 0.145821 13 1 0 0.304407 -2.569530 1.772279 14 1 0 -3.246517 -1.403530 -1.181087 15 1 0 -2.597813 2.189080 -0.457732 16 1 0 -3.365349 0.393630 -1.173571 17 16 0 1.702322 0.371227 -1.161083 18 8 0 1.157089 -0.737051 -1.834781 19 8 0 2.809147 0.639774 -0.333141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473326 0.000000 4 C 2.874160 2.525791 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473737 0.000000 6 C 1.458027 2.438972 2.877129 2.470071 1.346782 7 H 4.045741 2.703342 2.137224 3.486602 4.664528 8 H 1.090086 2.134365 3.471673 3.962851 3.393876 9 H 2.129166 1.090507 2.188865 3.499145 3.922411 10 C 3.675590 2.441988 1.343607 2.486437 3.781398 11 C 4.217082 3.779593 2.485775 1.343475 2.441560 12 H 3.441268 3.922678 3.499827 2.188084 1.090823 13 H 2.184453 3.394588 3.964539 3.471574 2.134237 14 H 4.875548 4.662185 3.486131 2.136562 2.700538 15 H 4.600196 3.451907 2.140394 2.770414 4.219800 16 H 4.918353 4.219575 2.770900 2.141220 3.452256 17 S 3.475811 3.332659 3.512009 3.826892 3.927210 18 O 3.884039 3.952405 3.810785 3.562844 3.471965 19 O 3.508954 3.537949 4.214125 4.776831 4.697309 6 7 8 9 10 6 C 0.000000 7 H 4.880137 0.000000 8 H 2.185070 4.766568 0.000000 9 H 3.441932 2.441393 2.490986 0.000000 10 C 4.220175 1.079546 4.573955 2.640086 0.000000 11 C 3.675153 4.020982 5.305021 4.658994 2.941509 12 H 2.130142 5.614413 4.306672 5.013073 4.659242 13 H 1.088880 5.938984 2.459638 4.305444 5.306814 14 H 4.042727 5.101266 5.935728 5.613613 4.021809 15 H 4.919822 1.799940 5.560783 3.720064 1.080028 16 H 4.601041 3.721551 6.003003 4.925683 2.699463 17 S 3.779441 4.437339 3.940138 3.711032 4.116726 18 O 3.637234 5.148282 4.501430 4.617282 4.556535 19 O 4.148078 4.918350 3.575282 3.632646 4.839062 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573379 2.493710 0.000000 14 H 1.080379 2.435186 4.763506 0.000000 15 H 2.698273 4.923693 6.003349 3.721680 0.000000 16 H 1.080104 3.717378 5.561066 1.801099 2.079707 17 S 4.648665 4.614913 4.382560 5.257487 4.721277 18 O 4.152488 3.858123 4.134722 4.501472 4.955583 19 O 5.789443 5.475944 4.583247 6.447105 5.625930 16 17 18 19 16 H 0.000000 17 S 5.067736 0.000000 18 O 4.708300 1.406921 0.000000 19 O 6.236290 1.408072 2.622950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936594 0.7105681 0.6953162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9532605672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129749579271E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 -0.000185730 -0.000011877 0.000200735 2 6 -0.000196057 -0.000001355 0.000215714 3 6 -0.000118982 0.000008363 0.000139686 4 6 -0.000082369 0.000013176 0.000085400 5 6 -0.000058368 0.000011479 0.000055556 6 6 -0.000112789 0.000009062 0.000108587 7 1 -0.000010530 -0.000000354 0.000011344 8 1 -0.000021416 -0.000002197 0.000019813 9 1 -0.000022890 -0.000003188 0.000022807 10 6 -0.000087191 0.000008888 0.000106004 11 6 -0.000073773 0.000019571 0.000073390 12 1 0.000001014 0.000004811 0.000000653 13 1 -0.000008150 0.000001241 0.000007539 14 1 -0.000003705 0.000003073 0.000003532 15 1 0.000001315 0.000000824 0.000006270 16 1 -0.000007708 0.000001104 0.000008830 17 16 0.000643636 -0.000014856 -0.000654554 18 8 0.000428513 -0.000079032 -0.000353292 19 8 -0.000084820 0.000031266 -0.000058013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654554 RMS 0.000158994 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 9 Maximum DWI gradient std dev = 0.018518838 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 12.12964 # 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 0.342826 -0.392935 1.959542 2 6 0 -0.185436 0.784194 1.572260 3 6 0 -1.299228 0.866165 0.611328 4 6 0 -1.834805 -0.417498 0.083874 5 6 0 -1.193474 -1.658432 0.553562 6 6 0 -0.172945 -1.650692 1.432339 7 1 0 -1.406391 3.000646 0.621249 8 1 0 1.167493 -0.448455 2.670209 9 1 0 0.189269 1.730661 1.963346 10 6 0 -1.785083 2.063326 0.242500 11 6 0 -2.857015 -0.475447 -0.785989 12 1 0 -1.585871 -2.590509 0.144748 13 1 0 0.299762 -2.569280 1.776461 14 1 0 -3.248928 -1.402255 -1.179224 15 1 0 -2.599208 2.190066 -0.455768 16 1 0 -3.370245 0.394706 -1.168145 17 16 0 1.712969 0.370405 -1.174416 18 8 0 1.173181 -0.740288 -1.848310 19 8 0 2.808800 0.641835 -0.333106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473310 0.000000 4 C 2.874163 2.525822 1.487562 0.000000 5 C 2.436900 2.832015 2.527472 1.473713 0.000000 6 C 1.458052 2.438935 2.877002 2.470000 1.346769 7 H 4.045638 2.703297 2.137192 3.486548 4.664432 8 H 1.090048 2.134323 3.471590 3.962812 3.393878 9 H 2.129145 1.090483 2.188820 3.499126 3.922426 10 C 3.675520 2.441989 1.343608 2.486387 3.781302 11 C 4.217077 3.779599 2.485783 1.343478 2.441561 12 H 3.441320 3.922707 3.499780 2.188070 1.090812 13 H 2.184456 3.394540 3.964416 3.471512 2.134217 14 H 4.875580 4.662211 3.486135 2.136564 2.700568 15 H 4.600129 3.451908 2.140410 2.770364 4.219689 16 H 4.918303 4.219541 2.770903 2.141215 3.452243 17 S 3.504522 3.364430 3.536664 3.845879 3.943286 18 O 3.912785 3.983740 3.839703 3.589639 3.494716 19 O 3.522501 3.551919 4.221158 4.781121 4.700596 6 7 8 9 10 6 C 0.000000 7 H 4.879979 0.000000 8 H 2.185056 4.766489 0.000000 9 H 3.441906 2.441356 2.491009 0.000000 10 C 4.220027 1.079549 4.573895 2.640084 0.000000 11 C 3.675107 4.020926 5.304970 4.658928 2.941462 12 H 2.130142 5.614292 4.306665 5.013076 4.659122 13 H 1.088888 5.938817 2.459602 4.305419 5.306661 14 H 4.042728 5.101194 5.935709 5.613565 4.021740 15 H 4.919667 1.799948 5.560716 3.720049 1.080019 16 H 4.600966 3.721501 6.002911 4.925561 2.699435 17 S 3.799563 4.457913 3.968529 3.743996 4.136424 18 O 3.661086 5.171799 4.527937 4.647838 4.580727 19 O 4.154910 4.923680 3.592008 3.649818 4.843110 11 12 13 14 15 11 C 0.000000 12 H 2.637340 0.000000 13 H 4.573350 2.493703 0.000000 14 H 1.080371 2.435284 4.763531 0.000000 15 H 2.698235 4.923552 6.003187 3.721599 0.000000 16 H 1.080099 3.717416 5.561013 1.801085 2.079735 17 S 4.663807 4.624884 4.398475 5.269039 4.735239 18 O 4.176260 3.874012 4.152956 4.521164 4.975647 19 O 5.792657 5.476269 4.588769 6.449053 5.626599 16 17 18 19 16 H 0.000000 17 S 5.083276 0.000000 18 O 4.732183 1.406820 0.000000 19 O 6.240108 1.407950 2.623234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888801 0.7056623 0.6902949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5665579547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130529135560E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 -0.000175239 -0.000009856 0.000188441 2 6 -0.000188055 0.000000769 0.000206264 3 6 -0.000111830 0.000010193 0.000132954 4 6 -0.000073936 0.000014697 0.000078405 5 6 -0.000044507 0.000014191 0.000043403 6 6 -0.000098084 0.000013330 0.000094631 7 1 -0.000010368 -0.000000397 0.000010820 8 1 -0.000020888 -0.000002166 0.000018402 9 1 -0.000022861 -0.000003870 0.000021737 10 6 -0.000082820 0.000010670 0.000101163 11 6 -0.000069482 0.000020324 0.000070155 12 1 0.000002803 0.000006068 -0.000000156 13 1 -0.000006596 0.000001954 0.000006115 14 1 -0.000003189 0.000003365 0.000003292 15 1 0.000001995 0.000000900 0.000006371 16 1 -0.000007515 0.000000745 0.000009033 17 16 0.000592913 -0.000028150 -0.000598214 18 8 0.000408263 -0.000079962 -0.000330748 19 8 -0.000090603 0.000027196 -0.000062067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598214 RMS 0.000147753 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019913731 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 12.43290 # 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 0.333516 -0.392950 1.969851 2 6 0 -0.195514 0.784205 1.583829 3 6 0 -1.305363 0.866692 0.618410 4 6 0 -1.838757 -0.416652 0.087968 5 6 0 -1.195869 -1.657578 0.555475 6 6 0 -0.177946 -1.650223 1.437255 7 1 0 -1.412460 3.001140 0.628923 8 1 0 1.155668 -0.448905 2.683337 9 1 0 0.176181 1.730341 1.978514 10 6 0 -1.789559 2.064043 0.248025 11 6 0 -2.860767 -0.474313 -0.782153 12 1 0 -1.585150 -2.589270 0.142850 13 1 0 0.295752 -2.568819 1.780019 14 1 0 -3.251224 -1.400868 -1.177406 15 1 0 -2.600535 2.191190 -0.453808 16 1 0 -3.375458 0.395852 -1.162299 17 16 0 1.723370 0.369292 -1.187509 18 8 0 1.189582 -0.743851 -1.861957 19 8 0 2.808160 0.643893 -0.333211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469618 1.473296 0.000000 4 C 2.874163 2.525848 1.487564 0.000000 5 C 2.436957 2.832053 2.527426 1.473691 0.000000 6 C 1.458076 2.438900 2.876879 2.469932 1.346758 7 H 4.045537 2.703258 2.137159 3.486497 4.664328 8 H 1.090012 2.134284 3.471511 3.962772 3.393879 9 H 2.129130 1.090461 2.188776 3.499102 3.922442 10 C 3.675452 2.441994 1.343607 2.486339 3.781197 11 C 4.217059 3.779592 2.485790 1.343481 2.441567 12 H 3.441370 3.922734 3.499730 2.188058 1.090802 13 H 2.184460 3.394496 3.964295 3.471453 2.134198 14 H 4.875601 4.662224 3.486138 2.136566 2.700604 15 H 4.600061 3.451912 2.140425 2.770319 4.219568 16 H 4.918237 4.219488 2.770903 2.141209 3.452235 17 S 3.532935 3.396260 3.561176 3.864362 3.958302 18 O 3.941920 4.015829 3.869214 3.616642 3.516994 19 O 3.535959 3.566061 4.228037 4.784975 4.703061 6 7 8 9 10 6 C 0.000000 7 H 4.879815 0.000000 8 H 2.185043 4.766414 0.000000 9 H 3.441885 2.441333 2.491040 0.000000 10 C 4.219873 1.079554 4.573839 2.640091 0.000000 11 C 3.675060 4.020883 5.304905 4.658844 2.941429 12 H 2.130145 5.614158 4.306660 5.013081 4.658987 13 H 1.088896 5.938640 2.459568 4.305400 5.306499 14 H 4.042730 5.101132 5.935677 5.613501 4.021682 15 H 4.919503 1.799957 5.560651 3.720043 1.080009 16 H 4.600889 3.721473 6.002801 4.925413 2.699435 17 S 3.818747 4.478781 3.996896 3.777558 4.156153 18 O 3.684622 5.196158 4.554979 4.679510 4.605602 19 O 4.161052 4.929092 3.608947 3.667664 4.847029 11 12 13 14 15 11 C 0.000000 12 H 2.637399 0.000000 13 H 4.573323 2.493698 0.000000 14 H 1.080363 2.435402 4.763561 0.000000 15 H 2.698229 4.923394 6.003011 3.721541 0.000000 16 H 1.080095 3.717468 5.560960 1.801073 2.079833 17 S 4.678707 4.633492 4.413254 5.280166 4.749083 18 O 4.200471 3.888953 4.170543 4.541039 4.996232 19 O 5.795574 5.475505 4.593414 6.450570 5.626959 16 17 18 19 16 H 0.000000 17 S 5.098959 0.000000 18 O 4.756893 1.406733 0.000000 19 O 6.243880 1.407835 2.623488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842404 0.7008508 0.6853420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1860108612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131256305547E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164351 -0.000008203 0.000175285 2 6 -0.000179090 0.000002499 0.000195631 3 6 -0.000104713 0.000011662 0.000125932 4 6 -0.000066266 0.000015880 0.000071844 5 6 -0.000032615 0.000016633 0.000032831 6 6 -0.000084507 0.000017237 0.000081718 7 1 -0.000010172 -0.000000466 0.000010259 8 1 -0.000020233 -0.000002171 0.000016856 9 1 -0.000022642 -0.000004618 0.000020438 10 6 -0.000078679 0.000012218 0.000096399 11 6 -0.000065490 0.000020896 0.000066920 12 1 0.000004309 0.000007335 -0.000000697 13 1 -0.000005219 0.000002685 0.000004833 14 1 -0.000002754 0.000003649 0.000003098 15 1 0.000002532 0.000000973 0.000006506 16 1 -0.000007223 0.000000310 0.000009177 17 16 0.000541426 -0.000041101 -0.000542300 18 8 0.000389981 -0.000079169 -0.000309280 19 8 -0.000094293 0.000023750 -0.000065451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542300 RMS 0.000136701 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021380021 at pt 143 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 12.73615 # 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 0.324204 -0.392829 1.980169 2 6 0 -0.205788 0.784332 1.595604 3 6 0 -1.311562 0.867351 0.625584 4 6 0 -1.842591 -0.415663 0.091976 5 6 0 -1.197795 -1.656533 0.556932 6 6 0 -0.182553 -1.649569 1.441786 7 1 0 -1.418747 3.001759 0.636866 8 1 0 1.143718 -0.449231 2.696595 9 1 0 0.162608 1.730104 1.994176 10 6 0 -1.794125 2.064893 0.253691 11 6 0 -2.864561 -0.473071 -0.778211 12 1 0 -1.583654 -2.587802 0.140184 13 1 0 0.292368 -2.568140 1.782948 14 1 0 -3.253432 -1.399364 -1.175614 15 1 0 -2.601839 2.192456 -0.451804 16 1 0 -3.380992 0.397067 -1.156040 17 16 0 1.733478 0.367871 -1.200296 18 8 0 1.206377 -0.747738 -1.875771 19 8 0 2.807248 0.645964 -0.333473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874160 2.525868 1.487567 0.000000 5 C 2.437013 2.832091 2.527380 1.473671 0.000000 6 C 1.458100 2.438867 2.876758 2.469866 1.346748 7 H 4.045437 2.703225 2.137127 3.486448 4.664214 8 H 1.089978 2.134250 3.471437 3.962727 3.393880 9 H 2.129121 1.090440 2.188736 3.499072 3.922458 10 C 3.675383 2.442004 1.343606 2.486294 3.781081 11 C 4.217027 3.779568 2.485795 1.343482 2.441577 12 H 3.441420 3.922761 3.499676 2.188050 1.090793 13 H 2.184465 3.394455 3.964175 3.471397 2.134181 14 H 4.875608 4.662222 3.486140 2.136568 2.700647 15 H 4.599991 3.451921 2.140440 2.770278 4.219432 16 H 4.918152 4.219412 2.770901 2.141203 3.452230 17 S 3.560909 3.428009 3.585469 3.882289 3.972207 18 O 3.971455 4.048689 3.899397 3.643968 3.538925 19 O 3.549301 3.580345 4.234784 4.788430 4.704751 6 7 8 9 10 6 C 0.000000 7 H 4.879643 0.000000 8 H 2.185029 4.766344 0.000000 9 H 3.441869 2.441327 2.491078 0.000000 10 C 4.219711 1.079560 4.573786 2.640109 0.000000 11 C 3.675011 4.020853 5.304823 4.658741 2.941414 12 H 2.130149 5.614007 4.306656 5.013087 4.658836 13 H 1.088905 5.938450 2.459537 4.305387 5.306324 14 H 4.042732 5.101082 5.935628 5.613419 4.021637 15 H 4.919328 1.799967 5.560587 3.720048 1.079999 16 H 4.600807 3.721470 6.002667 4.925236 2.699469 17 S 3.836905 4.499894 4.025076 3.811557 4.175877 18 O 3.707911 5.221431 4.582528 4.712287 4.631254 19 O 4.166524 4.934608 3.626031 3.686114 4.850852 11 12 13 14 15 11 C 0.000000 12 H 2.637473 0.000000 13 H 4.573298 2.493696 0.000000 14 H 1.080356 2.435543 4.763594 0.000000 15 H 2.698259 4.923213 6.002819 3.721512 0.000000 16 H 1.080090 3.717535 5.560906 1.801061 2.080012 17 S 4.693326 4.640718 4.426817 5.290841 4.762807 18 O 4.225236 3.903099 4.187541 4.561220 5.017463 19 O 5.798229 5.473721 4.597208 6.451698 5.627066 16 17 18 19 16 H 0.000000 17 S 5.114745 0.000000 18 O 4.782525 1.406658 0.000000 19 O 6.247630 1.407729 2.623714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797577 0.6961296 0.6804596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8115561299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131932305980E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000153169 -0.000006857 0.000161459 2 6 -0.000169327 0.000003857 0.000184077 3 6 -0.000097680 0.000012786 0.000118691 4 6 -0.000059313 0.000016739 0.000065680 5 6 -0.000022549 0.000018816 0.000023658 6 6 -0.000071970 0.000020783 0.000069778 7 1 -0.000009948 -0.000000559 0.000009671 8 1 -0.000019454 -0.000002203 0.000015219 9 1 -0.000022248 -0.000005414 0.000018957 10 6 -0.000074776 0.000013555 0.000091719 11 6 -0.000061757 0.000021295 0.000063677 12 1 0.000005546 0.000008585 -0.000001012 13 1 -0.000004010 0.000003428 0.000003681 14 1 -0.000002388 0.000003922 0.000002936 15 1 0.000002925 0.000001044 0.000006660 16 1 -0.000006841 -0.000000189 0.000009268 17 16 0.000489523 -0.000053789 -0.000487728 18 8 0.000373393 -0.000076613 -0.000288334 19 8 -0.000095956 0.000020815 -0.000068058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489523 RMS 0.000125909 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 23 Maximum DWI gradient std dev = 0.022937913 at pt 286 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 13.03940 # 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 0.314927 -0.392571 1.990439 2 6 0 -0.216226 0.784572 1.607533 3 6 0 -1.317826 0.868146 0.632838 4 6 0 -1.846323 -0.414528 0.095903 5 6 0 -1.199275 -1.655291 0.557950 6 6 0 -0.186762 -1.648725 1.445914 7 1 0 -1.425261 3.002504 0.645084 8 1 0 1.131703 -0.449436 2.709897 9 1 0 0.148604 1.729948 2.010256 10 6 0 -1.798802 2.065879 0.259514 11 6 0 -2.868412 -0.471718 -0.774160 12 1 0 -1.581436 -2.586095 0.136798 13 1 0 0.289611 -2.567236 1.785240 14 1 0 -3.255577 -1.397741 -1.173832 15 1 0 -2.603167 2.193870 -0.449707 16 1 0 -3.386854 0.398351 -1.149373 17 16 0 1.743245 0.366127 -1.212715 18 8 0 1.223647 -0.751951 -1.889790 19 8 0 2.806085 0.648062 -0.333907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469488 1.473275 0.000000 4 C 2.874152 2.525883 1.487569 0.000000 5 C 2.437067 2.832127 2.527330 1.473652 0.000000 6 C 1.458123 2.438837 2.876637 2.469800 1.346739 7 H 4.045339 2.703201 2.137095 3.486402 4.664088 8 H 1.089944 2.134220 3.471367 3.962679 3.393881 9 H 2.129118 1.090423 2.188698 3.499037 3.922476 10 C 3.675313 2.442018 1.343604 2.486251 3.780952 11 C 4.216979 3.779526 2.485798 1.343482 2.441593 12 H 3.441470 3.922787 3.499618 2.188044 1.090784 13 H 2.184471 3.394417 3.964055 3.471343 2.134167 14 H 4.875600 4.662203 3.486141 2.136570 2.700699 15 H 4.599919 3.451933 2.140455 2.770243 4.219280 16 H 4.918044 4.219310 2.770895 2.141196 3.452231 17 S 3.588302 3.459541 3.609466 3.899603 3.984948 18 O 4.001387 4.082328 3.930325 3.671722 3.560619 19 O 3.562495 3.594744 4.241423 4.791527 4.705715 6 7 8 9 10 6 C 0.000000 7 H 4.879461 0.000000 8 H 2.185017 4.766278 0.000000 9 H 3.441858 2.441341 2.491124 0.000000 10 C 4.219538 1.079567 4.573735 2.640140 0.000000 11 C 3.674958 4.020840 5.304721 4.658614 2.941418 12 H 2.130155 5.613838 4.306654 5.013093 4.658665 13 H 1.088915 5.938244 2.459509 4.305381 5.306134 14 H 4.042733 5.101045 5.935559 5.613315 4.021608 15 H 4.919139 1.799977 5.560523 3.720065 1.079989 16 H 4.600720 3.721496 6.002505 4.925025 2.699540 17 S 3.853942 4.521208 4.052902 3.845833 4.195559 18 O 3.731003 5.247688 4.610541 4.746146 4.657775 19 O 4.171346 4.940253 3.643185 3.705102 4.854620 11 12 13 14 15 11 C 0.000000 12 H 2.637563 0.000000 13 H 4.573273 2.493698 0.000000 14 H 1.080349 2.435710 4.763631 0.000000 15 H 2.698330 4.923006 6.002606 3.721514 0.000000 16 H 1.080086 3.717618 5.560850 1.801049 2.080285 17 S 4.707621 4.646537 4.439077 5.301035 4.776413 18 O 4.250660 3.916584 4.203989 4.581822 5.039465 19 O 5.800658 5.470984 4.600169 6.452482 5.626983 16 17 18 19 16 H 0.000000 17 S 5.130591 0.000000 18 O 4.809171 1.406596 0.000000 19 O 6.251386 1.407629 2.623913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754508 0.6914949 0.6756504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4432132979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132558550125E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000141828 -0.000005752 0.000147191 2 6 -0.000158942 0.000004854 0.000171893 3 6 -0.000090819 0.000013573 0.000111337 4 6 -0.000053025 0.000017293 0.000059886 5 6 -0.000014159 0.000020758 0.000015707 6 6 -0.000060422 0.000023965 0.000058790 7 1 -0.000009708 -0.000000671 0.000009073 8 1 -0.000018561 -0.000002250 0.000013532 9 1 -0.000021705 -0.000006237 0.000017346 10 6 -0.000071106 0.000014682 0.000087133 11 6 -0.000058251 0.000021537 0.000060424 12 1 0.000006528 0.000009795 -0.000001145 13 1 -0.000002954 0.000004178 0.000002642 14 1 -0.000002077 0.000004182 0.000002798 15 1 0.000003179 0.000001114 0.000006801 16 1 -0.000006384 -0.000000749 0.000009317 17 16 0.000437739 -0.000066321 -0.000435501 18 8 0.000358256 -0.000072207 -0.000267408 19 8 -0.000095760 0.000018258 -0.000069818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437739 RMS 0.000115480 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 23 Maximum DWI gradient std dev = 0.024637836 at pt 286 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 = 0.30325 NET REACTION COORDINATE UP TO THIS POINT = 13.34264 # 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 0.305722 -0.392176 2.000603 2 6 0 -0.226796 0.784925 1.619567 3 6 0 -1.324158 0.869079 0.640164 4 6 0 -1.849966 -0.413242 0.099751 5 6 0 -1.200332 -1.653844 0.558538 6 6 0 -0.190569 -1.647685 1.449620 7 1 0 -1.432016 3.003376 0.653583 8 1 0 1.119690 -0.449524 2.723150 9 1 0 0.134220 1.729866 2.026680 10 6 0 -1.803613 2.067003 0.265509 11 6 0 -2.872334 -0.470251 -0.769994 12 1 0 -1.578545 -2.584134 0.132738 13 1 0 0.287484 -2.566097 1.786875 14 1 0 -3.257685 -1.395994 -1.172045 15 1 0 -2.604567 2.195436 -0.447467 16 1 0 -3.393049 0.399704 -1.142303 17 16 0 1.752623 0.364045 -1.224707 18 8 0 1.241466 -0.756492 -1.904035 19 8 0 2.804693 0.650195 -0.334524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.469427 1.473267 0.000000 4 C 2.874139 2.525891 1.487572 0.000000 5 C 2.437120 2.832163 2.527278 1.473635 0.000000 6 C 1.458145 2.438808 2.876516 2.469735 1.346731 7 H 4.045241 2.703184 2.137063 3.486359 4.663948 8 H 1.089912 2.134195 3.471302 3.962625 3.393882 9 H 2.129121 1.090407 2.188663 3.498995 3.922494 10 C 3.675242 2.442037 1.343601 2.486210 3.780808 11 C 4.216912 3.779463 2.485800 1.343482 2.441614 12 H 3.441521 3.922811 3.499554 2.188042 1.090776 13 H 2.184478 3.394381 3.963934 3.471291 2.134154 14 H 4.875573 4.662166 3.486142 2.136572 2.700760 15 H 4.599844 3.451950 2.140470 2.770211 4.219108 16 H 4.917910 4.219180 2.770887 2.141188 3.452235 17 S 3.614972 3.490722 3.633096 3.916250 3.996471 18 O 4.031692 4.116738 3.962052 3.699990 3.582161 19 O 3.575502 3.609232 4.247981 4.794304 4.705994 6 7 8 9 10 6 C 0.000000 7 H 4.879266 0.000000 8 H 2.185005 4.766218 0.000000 9 H 3.441851 2.441376 2.491177 0.000000 10 C 4.219352 1.079575 4.573686 2.640186 0.000000 11 C 3.674901 4.020843 5.304597 4.658462 2.941443 12 H 2.130163 5.613647 4.306654 5.013101 4.658472 13 H 1.088925 5.938019 2.459484 4.305380 5.305926 14 H 4.042731 5.101024 5.935467 5.613186 4.021596 15 H 4.918932 1.799987 5.560460 3.720095 1.079980 16 H 4.600624 3.721555 6.002311 4.924775 2.699653 17 S 3.869765 4.542683 4.080206 3.880234 4.215165 18 O 3.753924 5.274990 4.638954 4.781055 4.685247 19 O 4.175526 4.946061 3.660326 3.724567 4.858381 11 12 13 14 15 11 C 0.000000 12 H 2.637673 0.000000 13 H 4.573248 2.493704 0.000000 14 H 1.080343 2.435908 4.763672 0.000000 15 H 2.698446 4.922768 6.002369 3.721551 0.000000 16 H 1.080083 3.717721 5.560790 1.801038 2.080662 17 S 4.721551 4.650925 4.449943 5.310715 4.789906 18 O 4.276837 3.929527 4.219901 4.602948 5.062355 19 O 5.802902 5.467358 4.602305 6.452965 5.626777 16 17 18 19 16 H 0.000000 17 S 5.146455 0.000000 18 O 4.836916 1.406546 0.000000 19 O 6.255179 1.407537 2.624083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713391 0.6869444 0.6709178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0811177628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000443 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133136757448E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130495 -0.000004831 0.000132734 2 6 -0.000148157 0.000005498 0.000159382 3 6 -0.000084177 0.000014047 0.000103952 4 6 -0.000047370 0.000017559 0.000054449 5 6 -0.000007294 0.000022474 0.000008825 6 6 -0.000049811 0.000026787 0.000048716 7 1 -0.000009446 -0.000000805 0.000008465 8 1 -0.000017566 -0.000002308 0.000011840 9 1 -0.000021028 -0.000007082 0.000015649 10 6 -0.000067697 0.000015617 0.000082685 11 6 -0.000054943 0.000021627 0.000057172 12 1 0.000007275 0.000010944 -0.000001132 13 1 -0.000002049 0.000004936 0.000001711 14 1 -0.000001822 0.000004427 0.000002682 15 1 0.000003295 0.000001184 0.000006928 16 1 -0.000005847 -0.000001359 0.000009322 17 16 0.000386715 -0.000078857 -0.000386554 18 8 0.000344334 -0.000065888 -0.000246133 19 8 -0.000093918 0.000016028 -0.000070692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386715 RMS 0.000105532 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026566110 at pt 286 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 13.64588 # 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 0.296631 -0.391643 2.010599 2 6 0 -0.237466 0.785389 1.631654 3 6 0 -1.330561 0.870152 0.647553 4 6 0 -1.853535 -0.411801 0.103521 5 6 0 -1.200985 -1.652182 0.558705 6 6 0 -0.193964 -1.646441 1.452876 7 1 0 -1.439029 3.004377 0.662375 8 1 0 1.107748 -0.449496 2.736258 9 1 0 0.119511 1.729854 2.043372 10 6 0 -1.808582 2.068267 0.271695 11 6 0 -2.876343 -0.468668 -0.765713 12 1 0 -1.575032 -2.581909 0.128041 13 1 0 0.285994 -2.564715 1.787830 14 1 0 -3.259778 -1.394119 -1.170245 15 1 0 -2.606095 2.197157 -0.445031 16 1 0 -3.399583 0.401126 -1.134838 17 16 0 1.761567 0.361611 -1.236218 18 8 0 1.259894 -0.761363 -1.918507 19 8 0 2.803099 0.652373 -0.335336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346946 0.000000 3 C 2.469368 1.473260 0.000000 4 C 2.874120 2.525892 1.487574 0.000000 5 C 2.437172 2.832197 2.527222 1.473621 0.000000 6 C 1.458168 2.438780 2.876393 2.469670 1.346725 7 H 4.045143 2.703177 2.137031 3.486318 4.663792 8 H 1.089880 2.134173 3.471241 3.962565 3.393883 9 H 2.129130 1.090394 2.188631 3.498945 3.922513 10 C 3.675169 2.442062 1.343597 2.486170 3.780646 11 C 4.216824 3.779378 2.485800 1.343480 2.441641 12 H 3.441571 3.922835 3.499484 2.188044 1.090768 13 H 2.184486 3.394348 3.963810 3.471241 2.134144 14 H 4.875527 4.662109 3.486142 2.136573 2.700831 15 H 4.599764 3.451972 2.140483 2.770184 4.218913 16 H 4.917749 4.219018 2.770876 2.141179 3.452244 17 S 3.640776 3.521422 3.656291 3.932179 4.006722 18 O 4.062320 4.151888 3.994617 3.728838 3.603618 19 O 3.588281 3.623780 4.254485 4.796801 4.705632 6 7 8 9 10 6 C 0.000000 7 H 4.879056 0.000000 8 H 2.184995 4.766163 0.000000 9 H 3.441848 2.441436 2.491238 0.000000 10 C 4.219151 1.079584 4.573639 2.640246 0.000000 11 C 3.674839 4.020864 5.304446 4.658282 2.941491 12 H 2.130173 5.613431 4.306657 5.013110 4.658253 13 H 1.088936 5.937773 2.459461 4.305385 5.305698 14 H 4.042727 5.101019 5.935349 5.613032 4.021602 15 H 4.918706 1.799999 5.560396 3.720141 1.079971 16 H 4.600520 3.721648 6.002081 4.924486 2.699812 17 S 3.884276 4.564284 4.106817 3.914607 4.234671 18 O 3.776677 5.303390 4.667682 4.816962 4.713739 19 O 4.179071 4.952070 3.677366 3.744444 4.862185 11 12 13 14 15 11 C 0.000000 12 H 2.637802 0.000000 13 H 4.573223 2.493714 0.000000 14 H 1.080337 2.436137 4.763716 0.000000 15 H 2.698610 4.922498 6.002106 3.721626 0.000000 16 H 1.080081 3.717842 5.560726 1.801028 2.081150 17 S 4.735077 4.653859 4.459323 5.319854 4.803299 18 O 4.303843 3.942024 4.235268 4.624685 5.086241 19 O 5.805000 5.462905 4.603619 6.453191 5.626524 16 17 18 19 16 H 0.000000 17 S 5.162297 0.000000 18 O 4.865825 1.406508 0.000000 19 O 6.259041 1.407452 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674436 0.6824768 0.6662658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7255262313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133668988948E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119330 -0.000004040 0.000118330 2 6 -0.000137136 0.000005803 0.000146817 3 6 -0.000077837 0.000014221 0.000096641 4 6 -0.000042300 0.000017559 0.000049353 5 6 -0.000001811 0.000023976 0.000002863 6 6 -0.000040123 0.000029251 0.000039573 7 1 -0.000009182 -0.000000955 0.000007872 8 1 -0.000016489 -0.000002369 0.000010183 9 1 -0.000020246 -0.000007930 0.000013916 10 6 -0.000064545 0.000016357 0.000078402 11 6 -0.000051814 0.000021584 0.000053941 12 1 0.000007809 0.000012018 -0.000001016 13 1 -0.000001284 0.000005700 0.000000875 14 1 -0.000001606 0.000004659 0.000002576 15 1 0.000003282 0.000001258 0.000007007 16 1 -0.000005250 -0.000002018 0.000009299 17 16 0.000337194 -0.000091490 -0.000341754 18 8 0.000331371 -0.000057618 -0.000224212 19 8 -0.000090704 0.000014035 -0.000070668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341754 RMS 0.000096188 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028878155 at pt 286 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 = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 13.94912 # 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 0.287697 -0.390970 2.020363 2 6 0 -0.248202 0.785963 1.643742 3 6 0 -1.337039 0.871366 0.654993 4 6 0 -1.857042 -0.410201 0.107212 5 6 0 -1.201253 -1.650298 0.558453 6 6 0 -0.196935 -1.644986 1.455653 7 1 0 -1.446321 3.005507 0.671471 8 1 0 1.095950 -0.449352 2.749124 9 1 0 0.104530 1.729906 2.060259 10 6 0 -1.813738 2.069674 0.278093 11 6 0 -2.880452 -0.466967 -0.761316 12 1 0 -1.570940 -2.579408 0.122741 13 1 0 0.285151 -2.563079 1.788075 14 1 0 -3.261876 -1.392113 -1.168423 15 1 0 -2.607808 2.199038 -0.442348 16 1 0 -3.406462 0.402614 -1.126982 17 16 0 1.770040 0.358811 -1.247202 18 8 0 1.278974 -0.766564 -1.933188 19 8 0 2.801327 0.654603 -0.336347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469310 1.473256 0.000000 4 C 2.874095 2.525886 1.487576 0.000000 5 C 2.437223 2.832230 2.527161 1.473607 0.000000 6 C 1.458191 2.438754 2.876268 2.469604 1.346718 7 H 4.045044 2.703178 2.137000 3.486279 4.663619 8 H 1.089851 2.134155 3.471183 3.962499 3.393885 9 H 2.129145 1.090382 2.188603 3.498888 3.922533 10 C 3.675092 2.442092 1.343591 2.486132 3.780466 11 C 4.216714 3.779269 2.485798 1.343476 2.441674 12 H 3.441622 3.922857 3.499406 2.188048 1.090761 13 H 2.184496 3.394317 3.963684 3.471193 2.134136 14 H 4.875460 4.662030 3.486142 2.136575 2.700913 15 H 4.599678 3.451998 2.140497 2.770161 4.218695 16 H 4.917557 4.218824 2.770863 2.141169 3.452258 17 S 3.665582 3.551523 3.678994 3.947346 4.015656 18 O 4.093197 4.187724 4.028029 3.758301 3.625022 19 O 3.600783 3.638356 4.260964 4.799058 4.704665 6 7 8 9 10 6 C 0.000000 7 H 4.878831 0.000000 8 H 2.184985 4.766113 0.000000 9 H 3.441849 2.441522 2.491307 0.000000 10 C 4.218933 1.079595 4.573594 2.640324 0.000000 11 C 3.674771 4.020905 5.304269 4.658073 2.941563 12 H 2.130185 5.613191 4.306661 5.013119 4.658009 13 H 1.088948 5.937504 2.459442 4.305395 5.305448 14 H 4.042720 5.101030 5.935202 5.612850 4.021627 15 H 4.918459 1.800010 5.560331 3.720202 1.079962 16 H 4.600406 3.721779 6.001813 4.924152 2.700018 17 S 3.897387 4.585987 4.132571 3.948813 4.254061 18 O 3.799234 5.332916 4.696612 4.853792 4.743297 19 O 4.181979 4.958322 3.694205 3.764666 4.866085 11 12 13 14 15 11 C 0.000000 12 H 2.637951 0.000000 13 H 4.573196 2.493728 0.000000 14 H 1.080332 2.436399 4.763764 0.000000 15 H 2.698825 4.922192 6.001813 3.721741 0.000000 16 H 1.080079 3.717984 5.560657 1.801018 2.081757 17 S 4.748164 4.655323 4.467130 5.328426 4.816614 18 O 4.331728 3.954145 4.250053 4.647096 5.111210 19 O 5.806989 5.457683 4.604106 6.453203 5.626300 16 17 18 19 16 H 0.000000 17 S 5.178083 0.000000 18 O 4.895943 1.406482 0.000000 19 O 6.263006 1.407374 2.624342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637859 0.6780920 0.6616988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3768310171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134157615045E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 -0.000108498 -0.000003322 0.000104207 2 6 -0.000126082 0.000005766 0.000134451 3 6 -0.000071847 0.000014113 0.000089492 4 6 -0.000037779 0.000017300 0.000044601 5 6 0.000002428 0.000025291 -0.000002295 6 6 -0.000031322 0.000031361 0.000031337 7 1 -0.000008913 -0.000001126 0.000007291 8 1 -0.000015342 -0.000002423 0.000008598 9 1 -0.000019377 -0.000008771 0.000012186 10 6 -0.000061666 0.000016918 0.000074323 11 6 -0.000048836 0.000021416 0.000050738 12 1 0.000008146 0.000013003 -0.000000823 13 1 -0.000000658 0.000006467 0.000000130 14 1 -0.000001427 0.000004878 0.000002480 15 1 0.000003146 0.000001333 0.000007041 16 1 -0.000004591 -0.000002719 0.000009252 17 16 0.000290006 -0.000104293 -0.000301687 18 8 0.000319090 -0.000047446 -0.000201487 19 8 -0.000086478 0.000012254 -0.000069836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319090 RMS 0.000087566 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031829867 at pt 286 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 14.25235 # 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 0.278965 -0.390157 2.029829 2 6 0 -0.258968 0.786646 1.655780 3 6 0 -1.343595 0.872722 0.662477 4 6 0 -1.860502 -0.408438 0.110821 5 6 0 -1.201154 -1.648184 0.557784 6 6 0 -0.199472 -1.643314 1.457921 7 1 0 -1.453918 3.006762 0.680888 8 1 0 1.084373 -0.449092 2.761646 9 1 0 0.089335 1.730016 2.077267 10 6 0 -1.819113 2.071222 0.284723 11 6 0 -2.884671 -0.465146 -0.756807 12 1 0 -1.566319 -2.576620 0.116869 13 1 0 0.284966 -2.561181 1.787581 14 1 0 -3.263998 -1.389973 -1.166579 15 1 0 -2.609769 2.201079 -0.439362 16 1 0 -3.413688 0.404167 -1.118748 17 16 0 1.778015 0.355636 -1.257624 18 8 0 1.298727 -0.772091 -1.948032 19 8 0 2.799401 0.656889 -0.337559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874064 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469537 1.346713 7 H 4.044945 2.703189 2.136970 3.486242 4.663429 8 H 1.089822 2.134141 3.471129 3.962425 3.393886 9 H 2.129165 1.090373 2.188578 3.498822 3.922553 10 C 3.675012 2.442127 1.343584 2.486096 3.780267 11 C 4.216581 3.779137 2.485794 1.343472 2.441712 12 H 3.441673 3.922878 3.499322 2.188057 1.090754 13 H 2.184506 3.394287 3.963553 3.471146 2.134131 14 H 4.875371 4.661930 3.486141 2.136578 2.701005 15 H 4.599586 3.452029 2.140509 2.770142 4.218450 16 H 4.917334 4.218597 2.770847 2.141158 3.452277 17 S 3.689269 3.580921 3.701164 3.961723 4.023238 18 O 4.124217 4.224161 4.062269 3.788383 3.646376 19 O 3.612953 3.652924 4.267443 4.801110 4.703131 6 7 8 9 10 6 C 0.000000 7 H 4.878589 0.000000 8 H 2.184977 4.766068 0.000000 9 H 3.441854 2.441635 2.491383 0.000000 10 C 4.218698 1.079607 4.573551 2.640418 0.000000 11 C 3.674696 4.020967 5.304063 4.657834 2.941660 12 H 2.130199 5.612924 4.306668 5.013129 4.657737 13 H 1.088960 5.937211 2.459426 4.305411 5.305175 14 H 4.042710 5.101060 5.935027 5.612638 4.021671 15 H 4.918188 1.800022 5.560265 3.720280 1.079953 16 H 4.600281 3.721948 6.001506 4.923775 2.700273 17 S 3.909020 4.607786 4.157314 3.982720 4.273336 18 O 3.821537 5.363582 4.725605 4.891442 4.773945 19 O 4.184247 4.964862 3.710740 3.785161 4.870137 11 12 13 14 15 11 C 0.000000 12 H 2.638121 0.000000 13 H 4.573168 2.493746 0.000000 14 H 1.080327 2.436696 4.763815 0.000000 15 H 2.699092 4.921848 6.001490 3.721897 0.000000 16 H 1.080077 3.718147 5.560583 1.801009 2.082485 17 S 4.760791 4.655311 4.473286 5.336416 4.829892 18 O 4.360510 3.965934 4.264195 4.670215 5.137331 19 O 5.808907 5.451752 4.603757 6.453040 5.626189 16 17 18 19 16 H 0.000000 17 S 5.193787 0.000000 18 O 4.927287 1.406466 0.000000 19 O 6.267105 1.407303 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603879 0.6737904 0.6572209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0355297759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\secondbutadiene\endo\xlt15endo2butats_irc.chk" B after Tr= -0.000434 0.000138 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134605233974E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-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 -0.000098134 -0.000002630 0.000090559 2 6 -0.000115122 0.000005395 0.000122485 3 6 -0.000066261 0.000013750 0.000082572 4 6 -0.000033756 0.000016808 0.000040173 5 6 0.000005552 0.000026428 -0.000006755 6 6 -0.000023398 0.000033122 0.000024009 7 1 -0.000008647 -0.000001316 0.000006738 8 1 -0.000014147 -0.000002464 0.000007118 9 1 -0.000018439 -0.000009591 0.000010499 10 6 -0.000059055 0.000017293 0.000070484 11 6 -0.000045998 0.000021137 0.000047589 12 1 0.000008308 0.000013888 -0.000000585 13 1 -0.000000166 0.000007237 -0.000000533 14 1 -0.000001275 0.000005086 0.000002386 15 1 0.000002891 0.000001412 0.000007016 16 1 -0.000003885 -0.000003456 0.000009188 17 16 0.000245967 -0.000117122 -0.000266651 18 8 0.000307169 -0.000035608 -0.000177970 19 8 -0.000081603 0.000010629 -0.000068322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307169 RMS 0.000079762 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035727536 at pt 382 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 = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 14.55559 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001411 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55559 2 -0.01986 -14.25235 3 -0.01981 -13.94912 4 -0.01975 -13.64588 5 -0.01970 -13.34264 6 -0.01963 -13.03940 7 -0.01957 -12.73615 8 -0.01949 -12.43290 9 -0.01942 -12.12964 10 -0.01933 -11.82639 11 -0.01924 -11.52314 12 -0.01915 -11.21989 13 -0.01905 -10.91665 14 -0.01894 -10.61340 15 -0.01883 -10.31016 16 -0.01871 -10.00692 17 -0.01858 -9.70367 18 -0.01844 -9.40042 19 -0.01829 -9.09717 20 -0.01812 -8.79392 21 -0.01795 -8.49067 22 -0.01775 -8.18741 23 -0.01755 -7.88415 24 -0.01732 -7.58089 25 -0.01707 -7.27763 26 -0.01680 -6.97437 27 -0.01650 -6.67112 28 -0.01618 -6.36788 29 -0.01582 -6.06464 30 -0.01544 -5.76140 31 -0.01501 -5.45817 32 -0.01455 -5.15494 33 -0.01405 -4.85170 34 -0.01349 -4.54846 35 -0.01289 -4.24521 36 -0.01222 -3.94196 37 -0.01150 -3.63870 38 -0.01071 -3.33544 39 -0.00985 -3.03217 40 -0.00891 -2.72891 41 -0.00791 -2.42564 42 -0.00683 -2.12239 43 -0.00569 -1.81914 44 -0.00451 -1.51591 45 -0.00330 -1.21269 46 -0.00213 -0.90949 47 -0.00109 -0.60630 48 -0.00031 -0.30316 49 0.00000 0.00000 50 -0.00040 0.30322 51 -0.00176 0.60641 52 -0.00422 0.90964 53 -0.00772 1.21288 54 -0.01203 1.51612 55 -0.01678 1.81934 56 -0.02156 2.12249 57 -0.02596 2.42548 58 -0.02969 2.72808 59 -0.03265 3.03023 60 -0.03490 3.33228 61 -0.03654 3.63406 62 -0.03770 3.93529 63 -0.03853 4.23695 64 -0.03914 4.53904 65 -0.03957 4.84095 66 -0.03989 5.14267 67 -0.04011 5.44459 68 -0.04028 5.74694 69 -0.04040 6.04968 70 -0.04048 6.35233 71 -0.04052 6.65131 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278965 -0.390157 2.029829 2 6 0 -0.258968 0.786646 1.655780 3 6 0 -1.343595 0.872722 0.662477 4 6 0 -1.860502 -0.408438 0.110821 5 6 0 -1.201154 -1.648184 0.557784 6 6 0 -0.199472 -1.643314 1.457921 7 1 0 -1.453918 3.006762 0.680888 8 1 0 1.084373 -0.449092 2.761646 9 1 0 0.089335 1.730016 2.077267 10 6 0 -1.819113 2.071222 0.284723 11 6 0 -2.884671 -0.465146 -0.756807 12 1 0 -1.566319 -2.576620 0.116869 13 1 0 0.284966 -2.561181 1.787581 14 1 0 -3.263998 -1.389973 -1.166579 15 1 0 -2.609769 2.201079 -0.439362 16 1 0 -3.413688 0.404167 -1.118748 17 16 0 1.778015 0.355636 -1.257624 18 8 0 1.298727 -0.772091 -1.948032 19 8 0 2.799401 0.656889 -0.337559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874064 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469537 1.346713 7 H 4.044945 2.703189 2.136970 3.486242 4.663429 8 H 1.089822 2.134141 3.471129 3.962425 3.393886 9 H 2.129165 1.090373 2.188578 3.498822 3.922553 10 C 3.675012 2.442127 1.343584 2.486096 3.780267 11 C 4.216581 3.779137 2.485794 1.343472 2.441712 12 H 3.441673 3.922878 3.499322 2.188057 1.090754 13 H 2.184506 3.394287 3.963553 3.471146 2.134131 14 H 4.875371 4.661930 3.486141 2.136578 2.701005 15 H 4.599586 3.452029 2.140509 2.770142 4.218450 16 H 4.917334 4.218597 2.770847 2.141158 3.452277 17 S 3.689269 3.580921 3.701164 3.961723 4.023238 18 O 4.124217 4.224161 4.062269 3.788383 3.646376 19 O 3.612953 3.652924 4.267443 4.801110 4.703131 6 7 8 9 10 6 C 0.000000 7 H 4.878589 0.000000 8 H 2.184977 4.766068 0.000000 9 H 3.441854 2.441635 2.491383 0.000000 10 C 4.218698 1.079607 4.573551 2.640418 0.000000 11 C 3.674696 4.020967 5.304063 4.657834 2.941660 12 H 2.130199 5.612924 4.306668 5.013129 4.657737 13 H 1.088960 5.937211 2.459426 4.305411 5.305175 14 H 4.042710 5.101060 5.935027 5.612638 4.021671 15 H 4.918188 1.800022 5.560265 3.720280 1.079953 16 H 4.600281 3.721948 6.001506 4.923775 2.700273 17 S 3.909020 4.607786 4.157314 3.982720 4.273336 18 O 3.821537 5.363582 4.725605 4.891442 4.773945 19 O 4.184247 4.964862 3.710740 3.785161 4.870137 11 12 13 14 15 11 C 0.000000 12 H 2.638121 0.000000 13 H 4.573168 2.493746 0.000000 14 H 1.080327 2.436696 4.763815 0.000000 15 H 2.699092 4.921848 6.001490 3.721897 0.000000 16 H 1.080077 3.718147 5.560583 1.801009 2.082485 17 S 4.760791 4.655311 4.473286 5.336416 4.829892 18 O 4.360510 3.965934 4.264195 4.670215 5.137331 19 O 5.808907 5.451752 4.603757 6.453040 5.626189 16 17 18 19 16 H 0.000000 17 S 5.193787 0.000000 18 O 4.927287 1.406466 0.000000 19 O 6.267105 1.407303 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603879 0.6737904 0.6572209 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01483 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954155 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150298 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157358 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374977 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349397 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846344 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848654 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843014 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.568624 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576788 Mulliken charges: 1 1 C -0.122178 2 C -0.195158 3 C 0.060943 4 C 0.045845 5 C -0.150298 6 C -0.157358 7 H 0.157621 8 H 0.150763 9 H 0.155764 10 C -0.374977 11 C -0.349397 12 H 0.153656 13 H 0.151346 14 H 0.158216 15 H 0.159097 16 H 0.156986 17 S 1.144542 18 O -0.568624 19 O -0.576788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028585 2 C -0.039394 3 C 0.060943 4 C 0.045845 5 C 0.003357 6 C -0.006012 10 C -0.058259 11 C -0.034195 17 S 1.144542 18 O -0.568624 19 O -0.576788 APT charges: 1 1 C -0.122178 2 C -0.195158 3 C 0.060943 4 C 0.045845 5 C -0.150298 6 C -0.157358 7 H 0.157621 8 H 0.150763 9 H 0.155764 10 C -0.374977 11 C -0.349397 12 H 0.153656 13 H 0.151346 14 H 0.158216 15 H 0.159097 16 H 0.156986 17 S 1.144542 18 O -0.568624 19 O -0.576788 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028585 2 C -0.039394 3 C 0.060943 4 C 0.045845 5 C 0.003357 6 C -0.006012 10 C -0.058259 11 C -0.034195 17 S 1.144542 18 O -0.568624 19 O -0.576788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0533 Y= 0.8413 Z= -0.3467 Tot= 1.3919 N-N= 3.270355297759D+02 E-N=-5.827031056083D+02 KE=-3.416338473622D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.865 4.332 93.120 49.889 11.142 61.113 This type of calculation cannot be archived. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 3 minutes 36.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:53:33 2018.