Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11896. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension 2\SJP115_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5731 1.04663 -0.61142 C 0.52499 1.26858 -0.6083 C 0.03028 2.36967 0.14571 C -1.32569 2.36925 -0.14282 H -2.18411 0.89461 -1.50896 H 0.42146 1.19303 -1.69515 H 0.59475 2.96575 0.84572 H -2.03061 3.18174 -0.14314 C -1.48215 -0.15092 0.25515 C 1.6339 0.45682 -0.04432 O -1.23147 -0.26553 1.432 O -1.83066 -1.24151 -0.52256 O 2.47075 0.76498 0.76982 O 1.61279 -0.78971 -0.63604 C -1.77106 -2.54164 0.12152 H -2.33787 -3.17773 -0.56591 H -0.72146 -2.84432 0.18947 H -2.23044 -2.49834 1.11528 C 2.60586 -1.74361 -0.17197 H 2.50505 -2.56275 -0.89105 H 3.60359 -1.29262 -0.19958 H 2.35015 -2.05388 0.84623 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -1.573100 1.046634 -0.611422 2 6 0 0.524985 1.268575 -0.608298 3 6 0 0.030284 2.369669 0.145714 4 6 0 -1.325690 2.369248 -0.142817 5 1 0 -2.184109 0.894605 -1.508960 6 1 0 0.421461 1.193028 -1.695154 7 1 0 0.594751 2.965747 0.845715 8 1 0 -2.030610 3.181739 -0.143135 9 6 0 -1.482147 -0.150916 0.255152 10 6 0 1.633901 0.456818 -0.044317 11 8 0 -1.231465 -0.265527 1.432000 12 8 0 -1.830663 -1.241512 -0.522558 13 8 0 2.470747 0.764977 0.769816 14 8 0 1.612794 -0.789710 -0.636037 15 6 0 -1.771060 -2.541641 0.121518 16 1 0 -2.337869 -3.177733 -0.565912 17 1 0 -0.721456 -2.844319 0.189466 18 1 0 -2.230438 -2.498344 1.115282 19 6 0 2.605857 -1.743605 -0.171973 20 1 0 2.505052 -2.562746 -0.891052 21 1 0 3.603591 -1.292622 -0.199584 22 1 0 2.350146 -2.053875 0.846228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109793 0.000000 3 C 2.212355 1.423261 0.000000 4 C 1.424819 2.202987 1.386332 0.000000 5 H 1.096366 2.879277 3.133256 2.185818 0.000000 6 H 2.274682 1.094386 2.219527 2.616444 2.629205 7 H 3.241268 2.235937 1.078857 2.240781 4.190010 8 H 2.233222 3.226087 2.233870 1.075664 2.668337 9 C 1.480996 2.605586 2.941560 2.556186 2.167477 10 C 3.309735 1.485503 2.503337 3.525091 4.112668 11 O 2.452357 3.098613 3.192303 3.070988 3.301921 12 O 2.304311 3.443394 4.117079 3.665623 2.379266 13 O 4.282505 2.436965 2.986704 4.221317 5.184333 14 O 3.677320 2.328226 3.618998 4.342461 4.244453 15 C 3.667711 4.508015 5.231290 4.938123 3.825814 16 H 4.293276 5.288420 6.073568 5.654424 4.182932 17 H 4.062787 4.371034 5.268083 5.258972 4.359307 18 H 3.997558 4.975215 5.454216 5.108310 4.289626 19 C 5.044029 3.686955 4.863489 5.689769 5.629517 20 H 5.453177 4.321994 5.614987 6.289595 5.858611 21 H 5.695600 4.025493 5.128365 6.140873 6.324231 22 H 5.208623 4.060238 5.043830 5.835580 5.899145 6 7 8 9 10 6 H 0.000000 7 H 3.102995 0.000000 8 H 3.518009 2.813716 0.000000 9 C 3.038684 3.791551 3.400887 0.000000 10 C 2.176529 2.857746 4.567669 3.188852 0.000000 11 O 3.826047 3.757649 3.873413 1.208697 3.303274 12 O 3.517674 5.045377 4.443995 1.384087 3.887961 13 O 3.234019 2.892838 5.190032 4.090123 1.207512 14 O 2.544062 4.163587 5.412001 3.283433 1.380004 15 C 4.696296 6.037619 5.735371 2.411824 4.540046 16 H 5.290807 6.952359 6.380912 3.250850 5.408972 17 H 4.599807 5.993324 6.175588 2.799533 4.062003 18 H 5.343907 6.157162 5.821244 2.609632 5.001077 19 C 3.964275 5.220942 6.764368 4.408046 2.408912 20 H 4.369642 6.101626 7.357358 4.798798 3.254786 21 H 4.305942 5.317845 7.194951 5.232113 2.639001 22 H 4.552014 5.317708 6.897936 4.319386 2.758561 11 12 13 14 15 11 O 0.000000 12 O 2.265366 0.000000 13 O 3.899590 4.919183 0.000000 14 O 3.555468 3.474824 2.264853 0.000000 15 C 2.681272 1.452144 5.417282 3.885051 0.000000 16 H 3.700909 2.002021 6.360182 4.616851 1.094735 17 H 2.907605 2.075165 4.853245 3.217390 1.094486 18 H 2.466522 2.102847 5.733215 4.555983 1.095659 19 C 4.413897 4.478584 2.682947 1.453081 4.458744 20 H 4.963401 4.547513 3.719328 2.001203 4.394414 21 H 5.205262 5.444083 2.541021 2.099210 5.527208 22 H 4.045894 4.473553 2.822465 2.083005 4.212773 16 17 18 19 20 16 H 0.000000 17 H 1.815090 0.000000 18 H 1.816459 1.803846 0.000000 19 C 5.162590 3.523240 5.061265 0.000000 20 H 4.892628 3.414258 5.143383 1.094636 0.000000 21 H 6.244100 4.611416 6.100699 1.095272 1.816076 22 H 5.023413 3.238962 4.609956 1.094709 1.816889 21 22 21 H 0.000000 22 H 1.801209 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0989585 0.8902933 0.5732329 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5020356777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.150781283833 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.95D-04 Max=8.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.97D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.26D-05 Max=3.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.81D-06 Max=5.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.55D-06 Max=2.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.83D-07 Max=6.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=8.74D-08 Max=1.14D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.52D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=1.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.18530 -1.18245 -1.12438 -1.12182 -1.11624 Alpha occ. eigenvalues -- -0.99079 -0.97465 -0.90664 -0.87145 -0.79753 Alpha occ. eigenvalues -- -0.75615 -0.69624 -0.66775 -0.65623 -0.62915 Alpha occ. eigenvalues -- -0.61971 -0.60777 -0.59772 -0.58575 -0.55269 Alpha occ. eigenvalues -- -0.53673 -0.53370 -0.52414 -0.51151 -0.50425 Alpha occ. eigenvalues -- -0.48397 -0.48048 -0.42335 -0.41855 -0.41741 Alpha occ. eigenvalues -- -0.40873 -0.38560 -0.37837 Alpha virt. eigenvalues -- -0.05229 -0.00245 0.03079 0.03628 0.04398 Alpha virt. eigenvalues -- 0.05029 0.10469 0.10871 0.12278 0.12471 Alpha virt. eigenvalues -- 0.13941 0.14355 0.16216 0.16221 0.17381 Alpha virt. eigenvalues -- 0.18385 0.18996 0.19083 0.19166 0.19217 Alpha virt. eigenvalues -- 0.19457 0.19895 0.20516 0.20610 0.20819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.231587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.074105 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136662 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819021 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803768 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820873 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828990 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.381087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.391115 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.501945 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.438938 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.488683 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.435119 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846797 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.176048 0.000000 0.000000 0.000000 20 H 0.000000 0.844461 0.000000 0.000000 21 H 0.000000 0.000000 0.848092 0.000000 22 H 0.000000 0.000000 0.000000 0.850789 Mulliken charges: 1 1 C -0.209825 2 C -0.231587 3 C -0.074105 4 C -0.136662 5 H 0.180979 6 H 0.196232 7 H 0.179127 8 H 0.171010 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435119 15 C -0.172904 16 H 0.154709 17 H 0.146099 18 H 0.153203 19 C -0.176048 20 H 0.155539 21 H 0.151908 22 H 0.149211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028846 2 C -0.035355 3 C 0.105022 4 C 0.034347 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435119 15 C 0.281106 19 C 0.280611 APT charges: 1 1 C -0.209825 2 C -0.231587 3 C -0.074105 4 C -0.136662 5 H 0.180979 6 H 0.196232 7 H 0.179127 8 H 0.171010 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435119 15 C -0.172904 16 H 0.154709 17 H 0.146099 18 H 0.153203 19 C -0.176048 20 H 0.155539 21 H 0.151908 22 H 0.149211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028846 2 C -0.035355 3 C 0.105022 4 C 0.034347 9 C 0.618913 10 C 0.608885 11 O -0.501945 12 O -0.438938 13 O -0.488683 14 O -0.435119 15 C 0.281106 19 C 0.280611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1029 Y= -0.8644 Z= -2.7492 Tot= 3.0857 N-N= 4.285020356777D+02 E-N=-7.723860431391D+02 KE=-3.962519489418D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.340 1.607 69.930 17.875 14.865 55.804 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001039 0.000001032 0.000001781 2 6 -0.000002230 0.000001672 0.000002904 3 6 -0.000005919 -0.000001775 -0.000004690 4 6 0.000006767 -0.000003621 0.000001041 5 1 -0.000000298 0.000000336 0.000000611 6 1 -0.000000358 0.000000244 0.000000139 7 1 -0.000000555 -0.000000358 0.000000438 8 1 0.000001054 -0.000000135 -0.000000339 9 6 -0.000000129 0.000001389 -0.000001955 10 6 0.000001706 -0.000000251 -0.000000999 11 8 -0.000000247 0.000000405 -0.000000075 12 8 -0.000000286 0.000000608 0.000000424 13 8 -0.000000237 -0.000000106 0.000000400 14 8 -0.000001545 0.000001193 0.000000379 15 6 0.000000193 -0.000000390 -0.000000153 16 1 -0.000000031 -0.000000194 -0.000000042 17 1 -0.000000049 -0.000000237 0.000000020 18 1 0.000000150 0.000000304 0.000000026 19 6 0.000001041 0.000000273 0.000000257 20 1 0.000000169 0.000000041 0.000000031 21 1 -0.000000088 -0.000000301 -0.000000053 22 1 -0.000000146 -0.000000128 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000001562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1753 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 -1.589543 1.013882 -0.619666 2 6 0 0.534411 1.236957 -0.617905 3 6 0 0.033077 2.327566 0.134274 4 6 0 -1.327700 2.329921 -0.159778 5 1 0 -2.212742 0.860676 -1.508499 6 1 0 0.403777 1.139189 -1.700526 7 1 0 0.589351 2.919416 0.845377 8 1 0 -2.022978 3.151755 -0.171989 9 6 0 -1.481269 -0.186552 0.242029 10 6 0 1.637926 0.421995 -0.056770 11 8 0 -1.231190 -0.301296 1.419378 12 8 0 -1.830485 -1.277594 -0.534547 13 8 0 2.472707 0.728237 0.759716 14 8 0 1.612954 -0.825424 -0.647623 15 6 0 -1.771086 -2.577641 0.109844 16 1 0 -2.337952 -3.213690 -0.577581 17 1 0 -0.721547 -2.880494 0.177895 18 1 0 -2.230508 -2.534100 1.103559 19 6 0 2.605581 -1.779833 -0.183549 20 1 0 2.504530 -2.598849 -0.902721 21 1 0 3.603493 -1.329184 -0.211114 22 1 0 2.349837 -2.090092 0.834638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135638 0.000000 3 C 2.219705 1.416523 0.000000 4 C 1.418456 2.207239 1.392187 0.000000 5 H 1.096300 2.912317 3.145500 2.181978 0.000000 6 H 2.270966 1.094848 2.217239 2.605717 2.638298 7 H 3.244225 2.230444 1.079534 2.243418 4.198912 8 H 2.226833 3.225761 2.236168 1.076556 2.659194 9 C 1.481648 2.613203 2.936944 2.552972 2.167046 10 C 3.329225 1.482154 2.498647 3.527850 4.138550 11 O 2.452715 3.103884 3.187597 3.070236 3.299408 12 O 2.305680 3.452919 4.113072 3.661613 2.380526 13 O 4.299554 2.431796 2.983425 4.225394 5.207281 14 O 3.693212 2.327564 3.612301 4.340695 4.268488 15 C 3.669356 4.516204 5.226534 4.934921 3.825718 16 H 4.293512 5.297202 6.069104 5.650379 4.181237 17 H 4.068868 4.377686 5.262628 5.256412 4.366228 18 H 3.996062 4.982880 5.449690 5.105858 4.283418 19 C 5.059062 3.685028 4.856903 5.688702 5.651904 20 H 5.467484 4.321562 5.608297 6.287346 5.881151 21 H 5.711786 4.021172 5.122400 6.140712 6.348802 22 H 5.221913 4.058930 5.037220 5.835208 5.917301 6 7 8 9 10 6 H 0.000000 7 H 3.112116 0.000000 8 H 3.503711 2.813055 0.000000 9 C 3.014052 3.781340 3.407221 0.000000 10 C 2.177022 2.854906 4.568050 3.192019 0.000000 11 O 3.805512 3.743906 3.883676 1.209073 3.306658 12 O 3.491744 5.037330 4.448330 1.383978 3.891882 13 O 3.240701 2.890611 5.191599 4.091304 1.207185 14 O 2.535827 4.159403 5.409638 3.282355 1.380501 15 C 4.671434 6.027463 5.741852 2.412213 4.543890 16 H 5.265514 6.943263 6.386126 3.251035 5.412675 17 H 4.577409 5.983556 6.180953 2.799753 4.065540 18 H 5.319343 6.144843 5.830870 2.610474 5.004962 19 C 3.958516 5.216015 6.763450 4.407040 2.408417 20 H 4.361489 6.097131 7.355389 4.797523 3.254556 21 H 4.306901 5.315244 7.192880 5.231229 2.637025 22 H 4.543398 5.309859 6.900129 4.318799 2.758987 11 12 13 14 15 11 O 0.000000 12 O 2.264980 0.000000 13 O 3.900506 4.920970 0.000000 14 O 3.554766 3.474841 2.265754 0.000000 15 C 2.681066 1.452201 5.418574 3.885325 0.000000 16 H 3.700649 2.001959 6.361572 4.617183 1.094736 17 H 2.907453 2.075237 4.854351 3.217870 1.094479 18 H 2.466535 2.102907 5.734223 4.556140 1.095643 19 C 4.413192 4.478183 2.682875 1.453124 4.458452 20 H 4.962510 4.546826 3.719437 2.001254 4.393932 21 H 5.204731 5.443840 2.540505 2.099181 5.527003 22 H 4.045426 4.473244 2.822002 2.083142 4.212486 16 17 18 19 20 16 H 0.000000 17 H 1.815084 0.000000 18 H 1.816485 1.803831 0.000000 19 C 5.162337 3.523049 5.060960 0.000000 20 H 4.892176 3.413888 5.142951 1.094627 0.000000 21 H 6.243912 4.611276 6.100472 1.095296 1.816065 22 H 5.023167 3.238741 4.609666 1.094701 1.816916 21 22 21 H 0.000000 22 H 1.801176 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1000810 0.8887020 0.5727456 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4464307102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000724 -0.068581 -0.021935 Rot= 1.000000 0.000019 -0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151052620350 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=3.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.95D-04 Max=8.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.97D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.25D-05 Max=4.22D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.22D-06 Max=6.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.62D-06 Max=2.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.71D-07 Max=5.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=8.55D-08 Max=1.22D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.57D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006379728 0.001411305 0.001433086 2 6 0.003661603 0.001814608 0.000577970 3 6 0.001335442 -0.002331775 0.000151349 4 6 -0.000955627 -0.001271913 -0.002190753 5 1 -0.000930808 0.000088855 0.000485298 6 1 -0.000517265 -0.000571494 0.000464913 7 1 -0.000208453 -0.000364024 0.000339498 8 1 0.000319382 0.000142898 -0.000580309 9 6 0.000317940 0.000201011 -0.000606386 10 6 0.001688485 0.000548108 -0.000324833 11 8 0.000225252 0.000238401 -0.000543582 12 8 0.000179607 0.000070829 -0.000152795 13 8 0.001122305 -0.000304222 0.000844749 14 8 0.000157779 0.000259166 0.000050786 15 6 0.000047378 0.000073123 -0.000000746 16 1 0.000002143 0.000006719 0.000000692 17 1 0.000001576 -0.000000402 0.000003498 18 1 0.000002607 0.000014909 -0.000002040 19 6 -0.000052893 -0.000014690 0.000041689 20 1 -0.000012551 0.000003160 0.000000435 21 1 0.000001586 -0.000013527 0.000005000 22 1 -0.000005759 -0.000001041 0.000002482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006379728 RMS 0.001137703 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 = 0.000000661 at pt 1 Maximum DWI gradient std dev = 0.021513945 at pt 27 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 0.17534 # 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 -1.605635 1.017356 -0.615974 2 6 0 0.543774 1.241528 -0.615972 3 6 0 0.036185 2.321661 0.134566 4 6 0 -1.329756 2.326721 -0.165225 5 1 0 -2.241597 0.863094 -1.495356 6 1 0 0.387191 1.121686 -1.693008 7 1 0 0.583891 2.909195 0.856584 8 1 0 -2.014844 3.157719 -0.189657 9 6 0 -1.480454 -0.186073 0.240557 10 6 0 1.642177 0.423383 -0.057569 11 8 0 -1.230769 -0.300847 1.418354 12 8 0 -1.830162 -1.277483 -0.534862 13 8 0 2.474843 0.727661 0.761319 14 8 0 1.613260 -0.824923 -0.647523 15 6 0 -1.770967 -2.577462 0.109844 16 1 0 -2.337889 -3.213471 -0.577572 17 1 0 -0.721490 -2.880489 0.177991 18 1 0 -2.230430 -2.533670 1.103510 19 6 0 2.605444 -1.779868 -0.183447 20 1 0 2.504142 -2.598753 -0.902717 21 1 0 3.603546 -1.329582 -0.210963 22 1 0 2.349658 -2.090120 0.834721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.161067 0.000000 3 C 2.227127 1.409837 0.000000 4 C 1.411991 2.211545 1.398461 0.000000 5 H 1.096155 2.945304 3.157903 2.177821 0.000000 6 H 2.267651 1.094937 2.214310 2.595021 2.648860 7 H 3.246769 2.225116 1.080041 2.246201 4.207319 8 H 2.220439 3.224911 2.238488 1.077265 2.649825 9 C 1.482416 2.620913 2.932603 2.549804 2.166444 10 C 3.348567 1.479075 2.493909 3.530817 4.164645 11 O 2.452891 3.109084 3.182897 3.069468 3.296397 12 O 2.307223 3.462307 4.109163 3.657502 2.381994 13 O 4.316382 2.426936 2.980052 4.229711 5.230270 14 O 3.708944 2.327019 3.605526 4.338987 4.292801 15 C 3.671084 4.524325 5.221859 4.931666 3.825648 16 H 4.293899 5.305891 6.064739 5.646245 4.179711 17 H 4.074959 4.384324 5.257216 5.253838 4.373240 18 H 3.994594 4.990485 5.445240 5.103361 4.276942 19 C 5.073926 3.683259 4.850234 5.687724 5.674518 20 H 5.481672 4.321230 5.601540 6.285138 5.904036 21 H 5.727802 4.017069 5.116350 6.140693 6.373632 22 H 5.235004 4.057783 5.030526 5.834934 5.935516 6 7 8 9 10 6 H 0.000000 7 H 3.119983 0.000000 8 H 3.489307 2.812438 0.000000 9 C 2.989482 3.771167 3.413444 0.000000 10 C 2.176528 2.852175 4.568132 3.195487 0.000000 11 O 3.784437 3.730006 3.893861 1.209431 3.310086 12 O 3.466117 5.029120 4.452448 1.383743 3.895882 13 O 3.246115 2.888575 5.192959 4.092735 1.206853 14 O 2.526969 4.155186 5.406867 3.281445 1.380996 15 C 4.646678 6.017174 5.748171 2.412514 4.547818 16 H 5.240596 6.934021 6.391158 3.251103 5.416460 17 H 4.554911 5.973688 6.186104 2.799967 4.069150 18 H 5.294722 6.132386 5.840434 2.611199 5.008927 19 C 3.952017 5.211109 6.762164 4.406192 2.407914 20 H 4.352897 6.092618 7.353003 4.796364 3.254316 21 H 4.306984 5.312740 7.190454 5.230539 2.635031 22 H 4.533915 5.302033 6.902031 4.318354 2.759422 11 12 13 14 15 11 O 0.000000 12 O 2.264541 0.000000 13 O 3.901420 4.922779 0.000000 14 O 3.554012 3.474861 2.266644 0.000000 15 C 2.680856 1.452272 5.419885 3.885613 0.000000 16 H 3.700381 2.001914 6.362982 4.617536 1.094738 17 H 2.907304 2.075317 4.855467 3.218366 1.094473 18 H 2.466566 2.102970 5.735239 4.556302 1.095626 19 C 4.412459 4.477777 2.682786 1.453175 4.458155 20 H 4.961583 4.546126 3.719530 2.001317 4.393437 21 H 5.204187 5.443602 2.539990 2.099168 5.526799 22 H 4.044945 4.472922 2.821515 2.083279 4.212184 16 17 18 19 20 16 H 0.000000 17 H 1.815076 0.000000 18 H 1.816512 1.803821 0.000000 19 C 5.162082 3.522853 5.060647 0.000000 20 H 4.891714 3.413504 5.142505 1.094616 0.000000 21 H 6.243724 4.611131 6.100241 1.095318 1.816042 22 H 5.022907 3.238506 4.609359 1.094691 1.816938 21 22 21 H 0.000000 22 H 1.801140 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1012327 0.8870972 0.5722460 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3935324519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000447 -0.000197 0.000148 Rot= 1.000000 0.000019 -0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151842532021 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=3.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.91D-04 Max=8.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.95D-04 Max=3.60D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.31D-05 Max=4.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.64D-06 Max=6.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.72D-06 Max=2.19D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.89D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=8.24D-08 Max=1.12D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.52D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.13D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012277169 0.002624424 0.002843169 2 6 0.007041093 0.003408431 0.001224023 3 6 0.002404584 -0.004440942 0.000298934 4 6 -0.001657510 -0.002373549 -0.004208263 5 1 -0.001828522 0.000166051 0.000911219 6 1 -0.000993864 -0.001092645 0.000691072 7 1 -0.000381083 -0.000676736 0.000678794 8 1 0.000579568 0.000321770 -0.001133018 9 6 0.000536020 0.000362707 -0.001133577 10 6 0.003295055 0.001063003 -0.000616892 11 8 0.000444050 0.000467271 -0.001080569 12 8 0.000340331 0.000121808 -0.000322957 13 8 0.002207400 -0.000601873 0.001650792 14 8 0.000321403 0.000521401 0.000103737 15 6 0.000095834 0.000137028 -0.000002923 16 1 0.000004302 0.000013547 0.000000619 17 1 0.000003774 -0.000000203 0.000006442 18 1 0.000004911 0.000028178 -0.000003703 19 6 -0.000106874 -0.000027778 0.000077643 20 1 -0.000025227 0.000006107 0.000000520 21 1 0.000003623 -0.000026590 0.000009781 22 1 -0.000011699 -0.000001408 0.000005156 ------------------------------------------------------------------- Cartesian Forces: Max 0.012277169 RMS 0.002181218 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 = 0.000001477 at pt 18 Maximum DWI gradient std dev = 0.012048663 at pt 15 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 0.35062 # 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 -1.621724 1.020795 -0.612139 2 6 0 0.553008 1.245998 -0.614178 3 6 0 0.039272 2.315803 0.134920 4 6 0 -1.331832 2.323577 -0.170765 5 1 0 -2.270756 0.865614 -1.481582 6 1 0 0.371433 1.104494 -1.684884 7 1 0 0.578272 2.898981 0.867628 8 1 0 -2.006417 3.163552 -0.207533 9 6 0 -1.479815 -0.185620 0.239086 10 6 0 1.646537 0.424786 -0.058372 11 8 0 -1.230322 -0.300380 1.417272 12 8 0 -1.829828 -1.277370 -0.535194 13 8 0 2.477048 0.727059 0.762961 14 8 0 1.613590 -0.824397 -0.647416 15 6 0 -1.770837 -2.577283 0.109838 16 1 0 -2.337817 -3.213255 -0.577569 17 1 0 -0.721424 -2.880487 0.178089 18 1 0 -2.230350 -2.533230 1.103451 19 6 0 2.605302 -1.779907 -0.183346 20 1 0 2.503740 -2.598660 -0.902711 21 1 0 3.603608 -1.330014 -0.210809 22 1 0 2.349467 -2.090141 0.834803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.186363 0.000000 3 C 2.234737 1.403408 0.000000 4 C 1.405735 2.215946 1.404789 0.000000 5 H 1.096017 2.978376 3.170544 2.173816 0.000000 6 H 2.265053 1.095173 2.211172 2.584537 2.660744 7 H 3.249196 2.220076 1.080500 2.248966 4.215487 8 H 2.214295 3.223823 2.240714 1.077949 2.640757 9 C 1.483293 2.628680 2.928410 2.546752 2.165959 10 C 3.367999 1.476183 2.489299 3.533939 4.191067 11 O 2.452999 3.114216 3.178161 3.068765 3.293235 12 O 2.308851 3.471532 4.105299 3.653441 2.383789 13 O 4.333256 2.422341 2.976792 4.234180 5.253457 14 O 3.724679 2.326472 3.598802 4.337332 4.317419 15 C 3.672826 4.532321 5.217222 4.928478 3.825713 16 H 4.294318 5.314429 6.060418 5.642163 4.178386 17 H 4.081054 4.390871 5.251852 5.251341 4.380435 18 H 3.993090 4.997989 5.440804 5.100935 4.270383 19 C 5.088767 3.681525 4.843619 5.686807 5.697380 20 H 5.495848 4.320880 5.594839 6.282976 5.927234 21 H 5.743820 4.013067 5.110381 6.140758 6.398734 22 H 5.248040 4.056678 5.023861 5.834728 5.953872 6 7 8 9 10 6 H 0.000000 7 H 3.127024 0.000000 8 H 3.475120 2.811865 0.000000 9 C 2.965329 3.761057 3.419610 0.000000 10 C 2.175646 2.849616 4.568059 3.199242 0.000000 11 O 3.763331 3.716051 3.903990 1.209767 3.313564 12 O 3.441019 5.020833 4.456494 1.383452 3.899975 13 O 3.250848 2.886789 5.194210 4.094409 1.206526 14 O 2.517919 4.150998 5.403858 3.280712 1.381490 15 C 4.622319 6.006832 5.754426 2.412769 4.551830 16 H 5.216238 6.924710 6.396126 3.251103 5.420330 17 H 4.532668 5.963802 6.191149 2.800212 4.072834 18 H 5.270401 6.119876 5.849970 2.611839 5.012977 19 C 3.945194 5.206284 6.760646 4.405495 2.407388 20 H 4.344178 6.088152 7.350366 4.795329 3.254064 21 H 4.306586 5.310375 7.187804 5.230032 2.632999 22 H 4.524062 5.294295 6.903730 4.318042 2.759842 11 12 13 14 15 11 O 0.000000 12 O 2.264076 0.000000 13 O 3.902351 4.924644 0.000000 14 O 3.553219 3.474896 2.267540 0.000000 15 C 2.680639 1.452350 5.421233 3.885921 0.000000 16 H 3.700105 2.001874 6.364433 4.617915 1.094740 17 H 2.907147 2.075408 4.856612 3.218890 1.094467 18 H 2.466609 2.103036 5.736288 4.556481 1.095609 19 C 4.411688 4.477356 2.682689 1.453222 4.457842 20 H 4.960608 4.545403 3.719621 2.001388 4.392917 21 H 5.203621 5.443365 2.539471 2.099154 5.526586 22 H 4.044429 4.472583 2.821002 2.083410 4.211862 16 17 18 19 20 16 H 0.000000 17 H 1.815070 0.000000 18 H 1.816538 1.803813 0.000000 19 C 5.161814 3.522644 5.060324 0.000000 20 H 4.891229 3.413098 5.142040 1.094604 0.000000 21 H 6.243528 4.610977 6.100006 1.095341 1.816013 22 H 5.022630 3.238254 4.609037 1.094681 1.816961 21 22 21 H 0.000000 22 H 1.801102 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1023851 0.8854617 0.5717278 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3383126142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000440 -0.000195 0.000157 Rot= 1.000000 0.000018 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153094886547 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.86D-04 Max=7.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.93D-04 Max=3.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.43D-05 Max=4.83D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.31D-06 Max=6.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.82D-06 Max=2.23D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.83D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=7.84D-08 Max=9.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017381288 0.003646941 0.004202784 2 6 0.009833030 0.004685720 0.001672555 3 6 0.003281979 -0.006234593 0.000468609 4 6 -0.002257563 -0.003285683 -0.006036265 5 1 -0.002631977 0.000241523 0.001325686 6 1 -0.001338143 -0.001513068 0.000918334 7 1 -0.000540939 -0.000944393 0.000961308 8 1 0.000823332 0.000469914 -0.001624920 9 6 0.000552384 0.000489052 -0.001589818 10 6 0.004793768 0.001519711 -0.000874194 11 8 0.000669285 0.000690999 -0.001619305 12 8 0.000494400 0.000170152 -0.000490788 13 8 0.003240981 -0.000892653 0.002401245 14 8 0.000495274 0.000781655 0.000160939 15 6 0.000149255 0.000192970 -0.000009683 16 1 0.000006876 0.000019356 0.000000252 17 1 0.000006381 -0.000000582 0.000009135 18 1 0.000007504 0.000041161 -0.000005753 19 6 -0.000155606 -0.000043662 0.000107749 20 1 -0.000037074 0.000008304 0.000000772 21 1 0.000006243 -0.000041205 0.000014136 22 1 -0.000018102 -0.000001622 0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381288 RMS 0.003082843 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 = 0.000001843 at pt 14 Maximum DWI gradient std dev = 0.006977606 at pt 16 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 0.52592 # 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 -1.637850 1.024173 -0.608133 2 6 0 0.562087 1.250311 -0.612543 3 6 0 0.042266 2.310001 0.135342 4 6 0 -1.333870 2.320523 -0.176406 5 1 0 -2.300328 0.868267 -1.467087 6 1 0 0.356733 1.087809 -1.676299 7 1 0 0.572467 2.888797 0.878480 8 1 0 -1.997664 3.169263 -0.225623 9 6 0 -1.479402 -0.185181 0.237624 10 6 0 1.651045 0.426203 -0.059179 11 8 0 -1.229838 -0.299888 1.416116 12 8 0 -1.829480 -1.277256 -0.535551 13 8 0 2.479353 0.726422 0.764658 14 8 0 1.613955 -0.823837 -0.647298 15 6 0 -1.770691 -2.577103 0.109826 16 1 0 -2.337734 -3.213038 -0.577569 17 1 0 -0.721345 -2.880491 0.178189 18 1 0 -2.230261 -2.532768 1.103383 19 6 0 2.605156 -1.779952 -0.183248 20 1 0 2.503321 -2.598573 -0.902703 21 1 0 3.603685 -1.330494 -0.210651 22 1 0 2.349257 -2.090159 0.834883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.211533 0.000000 3 C 2.242521 1.397315 0.000000 4 C 1.399756 2.220410 1.411045 0.000000 5 H 1.095895 3.011581 3.183413 2.170011 0.000000 6 H 2.263491 1.095515 2.207869 2.574374 2.674311 7 H 3.251514 2.215377 1.080913 2.251631 4.223408 8 H 2.208436 3.222484 2.242752 1.078612 2.631999 9 C 1.484233 2.636493 2.924358 2.543847 2.165575 10 C 3.387588 1.473498 2.484896 3.537218 4.217935 11 O 2.452997 3.119226 3.173351 3.068144 3.289893 12 O 2.310533 3.480533 4.101456 3.649470 2.385944 13 O 4.350238 2.418067 2.973744 4.238800 5.276945 14 O 3.740442 2.325881 3.592168 4.335713 4.342450 15 C 3.674548 4.540128 5.212605 4.925392 3.825931 16 H 4.294733 5.322750 6.056121 5.638171 4.177283 17 H 4.087137 4.397270 5.246537 5.248950 4.387860 18 H 3.991499 5.005326 5.436349 5.098608 4.263715 19 C 5.103601 3.679799 4.837109 5.685936 5.720584 20 H 5.510023 4.320473 5.588241 6.280848 5.950844 21 H 5.759874 4.009164 5.104570 6.140892 6.424216 22 H 5.261025 4.055583 5.017268 5.834574 5.972436 6 7 8 9 10 6 H 0.000000 7 H 3.133208 0.000000 8 H 3.461227 2.811276 0.000000 9 C 2.941938 3.751028 3.425710 0.000000 10 C 2.174406 2.847263 4.567839 3.203371 0.000000 11 O 3.742452 3.702037 3.914061 1.210076 3.317107 12 O 3.416777 5.012468 4.460479 1.383106 3.904198 13 O 3.254901 2.885314 5.195363 4.096404 1.206205 14 O 2.508752 4.146848 5.400596 3.280217 1.381977 15 C 4.598669 5.996440 5.760622 2.412980 4.555951 16 H 5.192749 6.915327 6.401037 3.251029 5.424313 17 H 4.510963 5.953911 6.196094 2.800514 4.076618 18 H 5.246689 6.107310 5.859480 2.612372 5.017130 19 C 3.938104 5.201568 6.758881 4.405002 2.406832 20 H 4.335401 6.083752 7.347464 4.794464 3.253795 21 H 4.305695 5.308193 7.184925 5.229768 2.630919 22 H 4.513941 5.286671 6.905209 4.317903 2.760240 11 12 13 14 15 11 O 0.000000 12 O 2.263586 0.000000 13 O 3.903307 4.926592 0.000000 14 O 3.552373 3.474956 2.268443 0.000000 15 C 2.680415 1.452436 5.422633 3.886258 0.000000 16 H 3.699818 2.001834 6.365944 4.618332 1.094743 17 H 2.906982 2.075512 4.857802 3.219454 1.094460 18 H 2.466657 2.103103 5.737379 4.556679 1.095594 19 C 4.410866 4.476921 2.682585 1.453265 4.457508 20 H 4.959572 4.544650 3.719713 2.001473 4.392362 21 H 5.203025 5.443131 2.538948 2.099140 5.526360 22 H 4.043863 4.472219 2.820459 2.083531 4.211507 16 17 18 19 20 16 H 0.000000 17 H 1.815067 0.000000 18 H 1.816568 1.803807 0.000000 19 C 5.161530 3.522419 5.059981 0.000000 20 H 4.890714 3.412664 5.141547 1.094590 0.000000 21 H 6.243321 4.610811 6.099760 1.095364 1.815974 22 H 5.022326 3.237973 4.608685 1.094670 1.816982 21 22 21 H 0.000000 22 H 1.801061 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1035371 0.8837883 0.5711876 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2799127126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000432 -0.000189 0.000165 Rot= 1.000000 0.000017 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.154735372801 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.79D-04 Max=7.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.90D-04 Max=3.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.55D-05 Max=5.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.71D-06 Max=6.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.82D-06 Max=2.11D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.65D-07 Max=4.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=7.37D-08 Max=8.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.24D-08 Max=1.90D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021588120 0.004416285 0.005444583 2 6 0.011965834 0.005562043 0.001909402 3 6 0.003871915 -0.007641530 0.000659220 4 6 -0.002679914 -0.003936356 -0.007599572 5 1 -0.003313327 0.000312895 0.001712081 6 1 -0.001541226 -0.001812445 0.001116279 7 1 -0.000682768 -0.001156381 0.001176047 8 1 0.001042296 0.000582823 -0.002034176 9 6 0.000358338 0.000591638 -0.001948313 10 6 0.006146824 0.001902999 -0.001080565 11 8 0.000904020 0.000899962 -0.002137598 12 8 0.000637000 0.000210241 -0.000661425 13 8 0.004213971 -0.001171100 0.003081005 14 8 0.000687986 0.001034772 0.000223117 15 6 0.000209162 0.000241917 -0.000021427 16 1 0.000009906 0.000024318 -0.000000297 17 1 0.000009593 -0.000001193 0.000011589 18 1 0.000010493 0.000053691 -0.000008180 19 6 -0.000198614 -0.000065067 0.000130171 20 1 -0.000048089 0.000009381 0.000001159 21 1 0.000009649 -0.000057232 0.000018167 22 1 -0.000024929 -0.000001660 0.000008733 ------------------------------------------------------------------- Cartesian Forces: Max 0.021588120 RMS 0.003816216 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 = 0.000001978 at pt 19 Maximum DWI gradient std dev = 0.005062257 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 0.70122 # 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 -1.654046 1.027468 -0.603941 2 6 0 0.570985 1.254413 -0.611082 3 6 0 0.045098 2.304270 0.135835 4 6 0 -1.335821 2.317589 -0.182149 5 1 0 -2.330360 0.871076 -1.451814 6 1 0 0.343250 1.071785 -1.667415 7 1 0 0.566463 2.878681 0.889096 8 1 0 -1.988570 3.174846 -0.243887 9 6 0 -1.479261 -0.184747 0.236179 10 6 0 1.655730 0.427638 -0.059983 11 8 0 -1.229305 -0.299370 1.414881 12 8 0 -1.829116 -1.277141 -0.535941 13 8 0 2.481786 0.725745 0.766423 14 8 0 1.614369 -0.823235 -0.647164 15 6 0 -1.770524 -2.576920 0.109806 16 1 0 -2.337636 -3.212818 -0.577573 17 1 0 -0.721250 -2.880500 0.178293 18 1 0 -2.230159 -2.532276 1.103304 19 6 0 2.605006 -1.780007 -0.183152 20 1 0 2.502879 -2.598496 -0.902692 21 1 0 3.603782 -1.331039 -0.210485 22 1 0 2.349021 -2.090174 0.834960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236587 0.000000 3 C 2.250463 1.391633 0.000000 4 C 1.394126 2.224913 1.417120 0.000000 5 H 1.095786 3.044928 3.196479 2.166462 0.000000 6 H 2.263214 1.095927 2.204455 2.564629 2.689788 7 H 3.253738 2.211064 1.081283 2.254125 4.231067 8 H 2.202902 3.220903 2.244526 1.079251 2.623598 9 C 1.485199 2.644342 2.920435 2.541113 2.165283 10 C 3.407390 1.471033 2.480771 3.540652 4.245321 11 O 2.452865 3.124070 3.168438 3.067625 3.286366 12 O 2.312249 3.489254 4.097616 3.645626 2.388494 13 O 4.367385 2.414161 2.970999 4.243570 5.300798 14 O 3.756263 2.325203 3.585663 4.334124 4.367956 15 C 3.676223 4.547686 5.207991 4.922440 3.826323 16 H 4.295116 5.330793 6.051829 5.634305 4.176427 17 H 4.093191 4.403464 5.241272 5.246689 4.395544 18 H 3.989783 5.012438 5.431847 5.096412 4.256932 19 C 5.118448 3.678052 4.830755 5.685104 5.744178 20 H 5.524210 4.319972 5.581786 6.278749 5.974920 21 H 5.775996 4.005358 5.098984 6.141088 6.450136 22 H 5.273963 4.054468 5.010786 5.834462 5.991240 6 7 8 9 10 6 H 0.000000 7 H 3.138542 0.000000 8 H 3.447707 2.810615 0.000000 9 C 2.919605 3.741107 3.431723 0.000000 10 C 2.172871 2.845147 4.567482 3.207943 0.000000 11 O 3.722035 3.687986 3.924050 1.210353 3.320722 12 O 3.393650 5.004037 4.464405 1.382712 3.908575 13 O 3.258320 2.884206 5.196432 4.098787 1.205895 14 O 2.499551 4.142750 5.397078 3.280016 1.382453 15 C 4.575981 5.986015 5.766754 2.413150 4.560198 16 H 5.170371 6.905887 6.405892 3.250879 5.428425 17 H 4.490029 5.944040 6.200932 2.800896 4.080513 18 H 5.223847 6.094705 5.868946 2.612785 5.021400 19 C 3.930814 5.196993 6.756863 4.404762 2.406240 20 H 4.326634 6.079447 7.344291 4.793814 3.253507 21 H 4.304332 5.306234 7.181818 5.229801 2.628783 22 H 4.503664 5.279201 6.906449 4.317979 2.760608 11 12 13 14 15 11 O 0.000000 12 O 2.263076 0.000000 13 O 3.904300 4.928649 0.000000 14 O 3.551471 3.475052 2.269357 0.000000 15 C 2.680181 1.452531 5.424102 3.886632 0.000000 16 H 3.699520 2.001793 6.367530 4.618798 1.094748 17 H 2.906803 2.075634 4.859048 3.220068 1.094452 18 H 2.466710 2.103170 5.738520 4.556901 1.095580 19 C 4.409981 4.476468 2.682474 1.453300 4.457146 20 H 4.958460 4.543860 3.719807 2.001574 4.391764 21 H 5.202393 5.442904 2.538421 2.099123 5.526117 22 H 4.043230 4.471826 2.819880 2.083637 4.211107 16 17 18 19 20 16 H 0.000000 17 H 1.815068 0.000000 18 H 1.816600 1.803804 0.000000 19 C 5.161224 3.522174 5.059614 0.000000 20 H 4.890162 3.412193 5.141016 1.094574 0.000000 21 H 6.243100 4.610627 6.099498 1.095387 1.815926 22 H 5.021986 3.237653 4.608292 1.094661 1.817003 21 22 21 H 0.000000 22 H 1.801018 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1046860 0.8820701 0.5706225 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2173796658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000422 -0.000182 0.000172 Rot= 1.000000 0.000016 -0.000038 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.156681781892 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.01D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.71D-04 Max=7.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.87D-04 Max=2.91D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.63D-05 Max=5.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.85D-06 Max=6.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.78D-06 Max=1.92D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.43D-07 Max=4.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=6.85D-08 Max=7.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.06D-08 Max=1.58D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.50D-09 Max=1.24D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024871021 0.004928016 0.006537041 2 6 0.013433479 0.006026197 0.001957052 3 6 0.004139034 -0.008656242 0.000850227 4 6 -0.002893188 -0.004319641 -0.008866703 5 1 -0.003860849 0.000379147 0.002058407 6 1 -0.001610122 -0.001986504 0.001265401 7 1 -0.000803064 -0.001309672 0.001321277 8 1 0.001229401 0.000660498 -0.002351272 9 6 -0.000034019 0.000681804 -0.002199713 10 6 0.007329578 0.002207743 -0.001227571 11 8 0.001147640 0.001088097 -0.002618427 12 8 0.000763746 0.000240051 -0.000837038 13 8 0.005118875 -0.001433062 0.003679504 14 8 0.000904546 0.001277675 0.000290229 15 6 0.000276025 0.000285013 -0.000038208 16 1 0.000013507 0.000028439 -0.000000974 17 1 0.000013487 -0.000001673 0.000013789 18 1 0.000014048 0.000065717 -0.000010937 19 6 -0.000234546 -0.000094227 0.000144647 20 1 -0.000058330 0.000009130 0.000001666 21 1 0.000013933 -0.000074820 0.000021913 22 1 -0.000032159 -0.000001686 0.000009689 ------------------------------------------------------------------- Cartesian Forces: Max 0.024871021 RMS 0.004376815 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 = 0.000001923 at pt 19 Maximum DWI gradient std dev = 0.004029022 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 0.87651 # 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 -1.670333 1.030668 -0.599551 2 6 0 0.579680 1.258259 -0.609804 3 6 0 0.047712 2.298613 0.136392 4 6 0 -1.337645 2.314796 -0.187997 5 1 0 -2.360864 0.874066 -1.435718 6 1 0 0.331115 1.056572 -1.658411 7 1 0 0.560255 2.868668 0.899430 8 1 0 -1.979137 3.180291 -0.262275 9 6 0 -1.479435 -0.184303 0.234759 10 6 0 1.660611 0.429091 -0.060777 11 8 0 -1.228712 -0.298823 1.413558 12 8 0 -1.828734 -1.277026 -0.536375 13 8 0 2.484375 0.725019 0.768266 14 8 0 1.614848 -0.822584 -0.647012 15 6 0 -1.770330 -2.576729 0.109776 16 1 0 -2.337520 -3.212594 -0.577582 17 1 0 -0.721133 -2.880510 0.178401 18 1 0 -2.230038 -2.531748 1.103211 19 6 0 2.604851 -1.780077 -0.183059 20 1 0 2.502409 -2.598434 -0.902678 21 1 0 3.603904 -1.331663 -0.210309 22 1 0 2.348755 -2.090188 0.835034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.261517 0.000000 3 C 2.258534 1.386411 0.000000 4 C 1.388900 2.229422 1.422920 0.000000 5 H 1.095688 3.078398 3.209689 2.163213 0.000000 6 H 2.264431 1.096375 2.200977 2.555387 2.707333 7 H 3.255873 2.207166 1.081615 2.256390 4.238430 8 H 2.197725 3.219088 2.245976 1.079866 2.615599 9 C 1.486160 2.652212 2.916630 2.538568 2.165076 10 C 3.427443 1.468797 2.476981 3.544236 4.273258 11 O 2.452587 3.128702 3.163398 3.067222 3.282653 12 O 2.313986 3.497645 4.093758 3.641939 2.391480 13 O 4.384740 2.410661 2.968635 4.248490 5.325045 14 O 3.772163 2.324407 3.579317 4.332559 4.393969 15 C 3.677834 4.554940 5.203359 4.919645 3.826914 16 H 4.295451 5.338504 6.047520 5.630592 4.175851 17 H 4.099208 4.409398 5.236049 5.244573 4.403514 18 H 3.987917 5.019272 5.427271 5.094367 4.250040 19 C 5.133318 3.676264 4.824596 5.684302 5.768185 20 H 5.538416 4.319346 5.575507 6.276672 5.999485 21 H 5.792210 4.001653 5.093684 6.141341 6.476522 22 H 5.286857 4.053306 5.004446 5.834383 6.010294 6 7 8 9 10 6 H 0.000000 7 H 3.143047 0.000000 8 H 3.434624 2.809836 0.000000 9 C 2.898613 3.731321 3.437622 0.000000 10 C 2.171112 2.843294 4.566998 3.213018 0.000000 11 O 3.702317 3.673926 3.933928 1.210597 3.324411 12 O 3.371883 4.995556 4.468269 1.382280 3.913126 13 O 3.261168 2.883518 5.197434 4.101620 1.205600 14 O 2.490407 4.138719 5.393307 3.280169 1.382916 15 C 4.554496 5.975578 5.772808 2.413285 4.564581 16 H 5.149328 6.896406 6.410682 3.250654 5.432680 17 H 4.470092 5.934214 6.205649 2.801380 4.084528 18 H 5.202125 6.082085 5.878341 2.613065 5.025792 19 C 3.923406 5.192590 6.754589 4.404822 2.405611 20 H 4.317953 6.075259 7.340847 4.793420 3.253203 21 H 4.302536 5.304537 7.178495 5.230188 2.626595 22 H 4.493355 5.271920 6.907438 4.318307 2.760939 11 12 13 14 15 11 O 0.000000 12 O 2.262553 0.000000 13 O 3.905339 4.930840 0.000000 14 O 3.550508 3.475200 2.270279 0.000000 15 C 2.679936 1.452636 5.425649 3.887053 0.000000 16 H 3.699211 2.001746 6.369205 4.619326 1.094755 17 H 2.906606 2.075776 4.860356 3.220741 1.094443 18 H 2.466764 2.103239 5.739722 4.557155 1.095567 19 C 4.409026 4.475999 2.682357 1.453324 4.456749 20 H 4.957261 4.543028 3.719908 2.001692 4.391109 21 H 5.201720 5.442689 2.537892 2.099099 5.525852 22 H 4.042518 4.471400 2.819263 2.083723 4.210652 16 17 18 19 20 16 H 0.000000 17 H 1.815075 0.000000 18 H 1.816637 1.803802 0.000000 19 C 5.160890 3.521900 5.059214 0.000000 20 H 4.889560 3.411675 5.140438 1.094557 0.000000 21 H 6.242861 4.610420 6.099215 1.095411 1.815867 22 H 5.021599 3.237282 4.607846 1.094654 1.817022 21 22 21 H 0.000000 22 H 1.800973 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1058301 0.8803014 0.5700303 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1499266096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000411 -0.000173 0.000178 Rot= 1.000000 0.000015 -0.000038 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.158853383633 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=9.57D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=3.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.63D-04 Max=6.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.83D-04 Max=2.70D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.65D-05 Max=5.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.80D-06 Max=6.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.72D-06 Max=1.72D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.22D-07 Max=3.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=6.31D-08 Max=7.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.11D-09 Max=1.27D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.28D-09 Max=7.31D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027269709 0.005215195 0.007469496 2 6 0.014288036 0.006119802 0.001860174 3 6 0.004104189 -0.009316586 0.001016690 4 6 -0.002911119 -0.004469457 -0.009840171 5 1 -0.004273669 0.000440175 0.002357919 6 1 -0.001565619 -0.002045737 0.001354635 7 1 -0.000900418 -0.001407702 0.001401950 8 1 0.001380334 0.000705367 -0.002576544 9 6 -0.000595090 0.000767731 -0.002346663 10 6 0.008326914 0.002436901 -0.001311949 11 8 0.001396267 0.001251515 -0.003048287 12 8 0.000870297 0.000259871 -0.001017766 13 8 0.005949344 -0.001675146 0.004189415 14 8 0.001147437 0.001508234 0.000361341 15 6 0.000349304 0.000323724 -0.000059862 16 1 0.000017798 0.000031649 -0.000001701 17 1 0.000018152 -0.000001546 0.000015649 18 1 0.000018299 0.000077071 -0.000013944 19 6 -0.000262237 -0.000132638 0.000151850 20 1 -0.000067989 0.000007533 0.000002226 21 1 0.000019150 -0.000094031 0.000025426 22 1 -0.000039673 -0.000001925 0.000010117 ------------------------------------------------------------------- Cartesian Forces: Max 0.027269709 RMS 0.004776661 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 = 0.000001765 at pt 67 Maximum DWI gradient std dev = 0.003356674 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 1.05181 # 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 -1.686713 1.033771 -0.594950 2 6 0 0.588143 1.261814 -0.608707 3 6 0 0.050060 2.293033 0.136999 4 6 0 -1.339313 2.312158 -0.193950 5 1 0 -2.391809 0.877265 -1.418769 6 1 0 0.320425 1.042299 -1.649467 7 1 0 0.553841 2.858791 0.909436 8 1 0 -1.969386 3.185579 -0.280729 9 6 0 -1.479966 -0.183839 0.233374 10 6 0 1.665700 0.430562 -0.061550 11 8 0 -1.228049 -0.298245 1.412147 12 8 0 -1.828336 -1.276911 -0.536859 13 8 0 2.487141 0.724239 0.770191 14 8 0 1.615407 -0.821879 -0.646838 15 6 0 -1.770105 -2.576530 0.109733 16 1 0 -2.337378 -3.212366 -0.577596 17 1 0 -0.720989 -2.880515 0.178514 18 1 0 -2.229893 -2.531178 1.103102 19 6 0 2.604692 -1.780168 -0.182970 20 1 0 2.501905 -2.598391 -0.902662 21 1 0 3.604058 -1.332386 -0.210121 22 1 0 2.348454 -2.090205 0.835105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286299 0.000000 3 C 2.266687 1.381674 0.000000 4 C 1.384110 2.233905 1.428373 0.000000 5 H 1.095596 3.111943 3.222970 2.160289 0.000000 6 H 2.267307 1.096833 2.197475 2.546724 2.727026 7 H 3.257907 2.203694 1.081913 2.258384 4.245449 8 H 2.192925 3.217047 2.247063 1.080457 2.608044 9 C 1.487091 2.660091 2.912930 2.536216 2.164942 10 C 3.447761 1.466796 2.473564 3.547963 4.301740 11 O 2.452158 3.133079 3.158209 3.066941 3.278756 12 O 2.315746 3.505661 4.089860 3.638426 2.394940 13 O 4.402327 2.407601 2.966718 4.253564 5.349684 14 O 3.788156 2.323468 3.573148 4.331012 4.420492 15 C 3.679376 4.561839 5.198691 4.917019 3.827732 16 H 4.295736 5.345833 6.043172 5.627049 4.175598 17 H 4.105180 4.415024 5.230855 5.242605 4.411787 18 H 3.985886 5.025775 5.422597 5.092483 4.243057 19 C 5.148218 3.674423 4.818662 5.683523 5.792597 20 H 5.552640 4.318574 5.569423 6.274609 6.024532 21 H 5.808533 3.998062 5.088720 6.141652 6.503370 22 H 5.299704 4.052076 4.998274 5.834328 6.029587 6 7 8 9 10 6 H 0.000000 7 H 3.146762 0.000000 8 H 3.422036 2.808906 0.000000 9 C 2.879220 3.721697 3.443373 0.000000 10 C 2.169209 2.841715 4.566400 3.218646 0.000000 11 O 3.683518 3.659881 3.943658 1.210808 3.328171 12 O 3.351686 4.987040 4.472060 1.381820 3.917865 13 O 3.263520 2.883289 5.198390 4.104962 1.205324 14 O 2.481411 4.134760 5.389294 3.280732 1.383365 15 C 4.534426 5.965146 5.778761 2.413387 4.569102 16 H 5.129814 6.886898 6.415392 3.250354 5.437082 17 H 4.451351 5.924447 6.210226 2.801984 4.088661 18 H 5.181746 6.069469 5.887629 2.613201 5.030305 19 C 3.915969 5.188380 6.752066 4.405229 2.404948 20 H 4.309431 6.071202 7.337135 4.793321 3.252885 21 H 4.300360 5.303132 7.174976 5.230980 2.624365 22 H 4.483143 5.264858 6.908164 4.318924 2.761233 11 12 13 14 15 11 O 0.000000 12 O 2.262024 0.000000 13 O 3.906433 4.933186 0.000000 14 O 3.549486 3.475416 2.271205 0.000000 15 C 2.679680 1.452750 5.427285 3.887530 0.000000 16 H 3.698890 2.001692 6.370979 4.619928 1.094764 17 H 2.906385 2.075939 4.861732 3.221480 1.094432 18 H 2.466818 2.103309 5.740992 4.557448 1.095556 19 C 4.407992 4.475516 2.682236 1.453334 4.456312 20 H 4.955962 4.542148 3.720017 2.001829 4.390386 21 H 5.201006 5.442494 2.537366 2.099065 5.525561 22 H 4.041716 4.470940 2.818607 2.083786 4.210131 16 17 18 19 20 16 H 0.000000 17 H 1.815087 0.000000 18 H 1.816677 1.803800 0.000000 19 C 5.160522 3.521589 5.058776 0.000000 20 H 4.888895 3.411096 5.139798 1.094537 0.000000 21 H 6.242598 4.610182 6.098906 1.095435 1.815798 22 H 5.021155 3.236848 4.607336 1.094649 1.817039 21 22 21 H 0.000000 22 H 1.800924 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1069693 0.8784781 0.5694098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0769929090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000399 -0.000162 0.000182 Rot= 1.000000 0.000014 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161177350692 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.00D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.55D-04 Max=6.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.79D-04 Max=2.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.62D-05 Max=6.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.66D-06 Max=6.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.66D-06 Max=1.52D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.08D-07 Max=3.66D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=5.78D-08 Max=6.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=8.35D-09 Max=1.13D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.15D-09 Max=6.63D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028867533 0.005329911 0.008245227 2 6 0.014617810 0.005914499 0.001669990 3 6 0.003822870 -0.009684131 0.001135182 4 6 -0.002775491 -0.004440233 -0.010543956 5 1 -0.004558781 0.000496360 0.002607702 6 1 -0.001435455 -0.002009780 0.001382189 7 1 -0.000975184 -0.001457919 0.001427365 8 1 0.001493396 0.000721429 -0.002717346 9 6 -0.001284643 0.000853936 -0.002399052 10 6 0.009132498 0.002598174 -0.001334264 11 8 0.001643594 0.001388141 -0.003418135 12 8 0.000952617 0.000271968 -0.001202004 13 8 0.006700029 -0.001894541 0.004606224 14 8 0.001416632 0.001725169 0.000434797 15 6 0.000427814 0.000359624 -0.000086093 16 1 0.000022900 0.000033865 -0.000002390 17 1 0.000023639 -0.000000290 0.000017025 18 1 0.000023337 0.000087529 -0.000017120 19 6 -0.000280757 -0.000180989 0.000153094 20 1 -0.000077323 0.000004719 0.000002733 21 1 0.000025327 -0.000114823 0.000028760 22 1 -0.000047295 -0.000002617 0.000010071 ------------------------------------------------------------------- Cartesian Forces: Max 0.028867533 RMS 0.005037298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001559 at pt 67 Maximum DWI gradient std dev = 0.002894104 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 1.22710 # 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 -1.703176 1.036783 -0.590127 2 6 0 0.596348 1.265053 -0.607783 3 6 0 0.052107 2.287525 0.137636 4 6 0 -1.340811 2.309676 -0.200006 5 1 0 -2.423128 0.880702 -1.400957 6 1 0 0.311238 1.029067 -1.640761 7 1 0 0.547227 2.849074 0.919072 8 1 0 -1.959353 3.190686 -0.299184 9 6 0 -1.480890 -0.183344 0.232035 10 6 0 1.670998 0.432051 -0.062291 11 8 0 -1.227307 -0.297638 1.410645 12 8 0 -1.827923 -1.276796 -0.537403 13 8 0 2.490103 0.723401 0.772200 14 8 0 1.616064 -0.821111 -0.646640 15 6 0 -1.769842 -2.576318 0.109677 16 1 0 -2.337205 -3.212135 -0.577613 17 1 0 -0.720810 -2.880507 0.178630 18 1 0 -2.229718 -2.530564 1.102976 19 6 0 2.604532 -1.780286 -0.182884 20 1 0 2.501357 -2.598372 -0.902643 21 1 0 3.604251 -1.333226 -0.209919 22 1 0 2.348114 -2.090227 0.835171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310894 0.000000 3 C 2.274866 1.377424 0.000000 4 C 1.379768 2.238327 1.433428 0.000000 5 H 1.095508 3.145487 3.236234 2.157698 0.000000 6 H 2.271950 1.097279 2.193983 2.538701 2.748868 7 H 3.259815 2.200641 1.082184 2.260082 4.252062 8 H 2.188509 3.214795 2.247773 1.081023 2.600964 9 C 1.487975 2.667970 2.909327 2.534053 2.164872 10 C 3.468337 1.465034 2.470538 3.551821 4.330725 11 O 2.451575 3.137160 3.152859 3.066784 3.274688 12 O 2.317539 3.513266 4.085900 3.635092 2.398915 13 O 4.420151 2.405004 2.965295 4.258797 5.374681 14 O 3.804250 2.322371 3.567165 4.329482 4.447498 15 C 3.680851 4.568341 5.193963 4.914561 3.828810 16 H 4.295981 5.352743 6.038763 5.623680 4.175715 17 H 4.111105 4.420296 5.225671 5.240778 4.420370 18 H 3.983692 5.031903 5.417803 5.090759 4.236015 19 C 5.163146 3.672524 4.812971 5.682765 5.817382 20 H 5.566877 4.317644 5.563542 6.272551 6.050027 21 H 5.824971 3.994600 5.084128 6.142025 6.530647 22 H 5.312496 4.050765 4.992286 5.834287 6.049085 6 7 8 9 10 6 H 0.000000 7 H 3.149740 0.000000 8 H 3.409987 2.807809 0.000000 9 C 2.861648 3.712254 3.448941 0.000000 10 C 2.167243 2.840410 4.565702 3.224862 0.000000 11 O 3.665835 3.645876 3.953202 1.210987 3.331990 12 O 3.333228 4.978499 4.475759 1.381342 3.922797 13 O 3.265465 2.883543 5.199329 4.108862 1.205070 14 O 2.472651 4.130874 5.385058 3.281759 1.383798 15 C 4.515942 5.954730 5.784584 2.413461 4.573756 16 H 5.111979 6.877373 6.420001 3.249982 5.441631 17 H 4.433968 5.914750 6.214634 2.802724 4.092900 18 H 5.162898 6.056875 5.896766 2.613182 5.034930 19 C 3.908589 5.184379 6.749307 4.406025 2.404260 20 H 4.301134 6.067284 7.333164 4.793553 3.252561 21 H 4.297868 5.302042 7.171293 5.232229 2.622111 22 H 4.473152 5.258035 6.908623 4.319866 2.761487 11 12 13 14 15 11 O 0.000000 12 O 2.261500 0.000000 13 O 3.907591 4.935706 0.000000 14 O 3.548409 3.475720 2.272129 0.000000 15 C 2.679412 1.452874 5.429016 3.888075 0.000000 16 H 3.698559 2.001630 6.372860 4.620617 1.094774 17 H 2.906134 2.076124 4.863172 3.222292 1.094419 18 H 2.466869 2.103382 5.742335 4.557787 1.095547 19 C 4.406878 4.475025 2.682113 1.453326 4.455829 20 H 4.954555 4.541215 3.720135 2.001984 4.389581 21 H 5.200253 5.442329 2.536849 2.099018 5.525242 22 H 4.040815 4.470449 2.817913 2.083822 4.209535 16 17 18 19 20 16 H 0.000000 17 H 1.815107 0.000000 18 H 1.816720 1.803796 0.000000 19 C 5.160113 3.521233 5.058293 0.000000 20 H 4.888152 3.410441 5.139083 1.094515 0.000000 21 H 6.242307 4.609903 6.098566 1.095460 1.815720 22 H 5.020642 3.236337 4.606751 1.094646 1.817055 21 22 21 H 0.000000 22 H 1.800873 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1081045 0.8765976 0.5687606 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9982526683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000386 -0.000149 0.000185 Rot= 1.000000 0.000013 -0.000037 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163592013525 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.47D-04 Max=6.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.75D-04 Max=2.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.56D-05 Max=6.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.45D-06 Max=6.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.60D-06 Max=1.41D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=2.95D-07 Max=3.40D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 33 RMS=5.29D-08 Max=5.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.65D-09 Max=1.08D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.09D-09 Max=7.10D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029770445 0.005327128 0.008874828 2 6 0.014527475 0.005491457 0.001433429 3 6 0.003364560 -0.009826319 0.001188457 4 6 -0.002539510 -0.004290406 -0.011011983 5 1 -0.004728146 0.000548184 0.002807454 6 1 -0.001248538 -0.001902438 0.001353568 7 1 -0.001029034 -0.001469871 0.001408737 8 1 0.001569100 0.000713475 -0.002785102 9 6 -0.002058390 0.000941692 -0.002370615 10 6 0.009747069 0.002701308 -0.001298087 11 8 0.001882000 0.001497279 -0.003723161 12 8 0.001007246 0.000280209 -0.001386714 13 8 0.007366941 -0.002088798 0.004928217 14 8 0.001709943 0.001927677 0.000508455 15 6 0.000510068 0.000394295 -0.000116572 16 1 0.000028916 0.000035026 -0.000002981 17 1 0.000029968 0.000002581 0.000017745 18 1 0.000029196 0.000096854 -0.000020379 19 6 -0.000289463 -0.000239224 0.000150048 20 1 -0.000086589 0.000000937 0.000003079 21 1 0.000032452 -0.000137071 0.000031956 22 1 -0.000054819 -0.000003974 0.000009621 ------------------------------------------------------------------- Cartesian Forces: Max 0.029770445 RMS 0.005183628 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 = 0.000001318 at pt 45 Maximum DWI gradient std dev = 0.002585268 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 1.40240 # 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 -1.719698 1.039718 -0.585073 2 6 0 0.604274 1.267957 -0.607018 3 6 0 0.053833 2.282081 0.138273 4 6 0 -1.342137 2.307343 -0.206162 5 1 0 -2.454723 0.884407 -1.382295 6 1 0 0.303573 1.016944 -1.632454 7 1 0 0.540420 2.839531 0.928301 8 1 0 -1.949093 3.195583 -0.317577 9 6 0 -1.482240 -0.182807 0.230753 10 6 0 1.676497 0.433560 -0.062985 11 8 0 -1.226483 -0.297001 1.409055 12 8 0 -1.827501 -1.276679 -0.538014 13 8 0 2.493274 0.722503 0.774290 14 8 0 1.616836 -0.820275 -0.646415 15 6 0 -1.769538 -2.576091 0.109603 16 1 0 -2.336992 -3.211904 -0.577634 17 1 0 -0.720590 -2.880473 0.178746 18 1 0 -2.229504 -2.529902 1.102831 19 6 0 2.604373 -1.780436 -0.182803 20 1 0 2.500757 -2.598381 -0.902623 21 1 0 3.604491 -1.334202 -0.209699 22 1 0 2.347730 -2.090261 0.835231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335256 0.000000 3 C 2.283005 1.373641 0.000000 4 C 1.375863 2.242660 1.438057 0.000000 5 H 1.095420 3.178935 3.249380 2.155431 0.000000 6 H 2.278410 1.097701 2.190528 2.531363 2.772786 7 H 3.261558 2.197982 1.082433 2.261471 4.258197 8 H 2.184475 3.212351 2.248110 1.081563 2.594383 9 C 1.488800 2.675840 2.905813 2.532069 2.164854 10 C 3.489147 1.463507 2.467908 3.555800 4.360139 11 O 2.450842 3.140910 3.147341 3.066742 3.270463 12 O 2.319381 3.520435 4.081857 3.631930 2.403437 13 O 4.438201 2.402884 2.964401 4.264198 5.399976 14 O 3.820444 2.321109 3.561365 4.327971 4.474935 15 C 3.682272 4.574411 5.189155 4.912260 3.830180 16 H 4.296207 5.359204 6.034272 5.620482 4.176255 17 H 4.116981 4.425174 5.220473 5.239075 4.429264 18 H 3.981344 5.037620 5.412871 5.089186 4.228956 19 C 5.178096 3.670566 4.807534 5.682027 5.842484 20 H 5.581115 4.316550 5.557860 6.270488 6.075909 21 H 5.841523 3.991291 5.079937 6.142475 6.558298 22 H 5.325223 4.049364 4.986490 5.834256 6.068741 6 7 8 9 10 6 H 0.000000 7 H 3.152044 0.000000 8 H 3.398510 2.806539 0.000000 9 C 2.846063 3.703006 3.454293 0.000000 10 C 2.165292 2.839369 4.564919 3.231688 0.000000 11 O 3.649425 3.631928 3.962520 1.211135 3.335852 12 O 3.316622 4.969941 4.479342 1.380856 3.927922 13 O 3.267094 2.884297 5.200281 4.113360 1.204841 14 O 2.464205 4.127054 5.380622 3.283300 1.384215 15 C 4.499162 5.944336 5.790245 2.413508 4.578530 16 H 5.095919 6.867838 6.424483 3.249541 5.446316 17 H 4.418056 5.905119 6.218843 2.803608 4.097228 18 H 5.145715 6.044315 5.905706 2.613001 5.039650 19 C 3.901346 5.180593 6.746331 4.407250 2.403557 20 H 4.293116 6.063504 7.328947 4.794142 3.252239 21 H 4.295135 5.301285 7.167488 5.233980 2.619861 22 H 4.463493 5.251464 6.908820 4.321162 2.761705 11 12 13 14 15 11 O 0.000000 12 O 2.260989 0.000000 13 O 3.908824 4.938417 0.000000 14 O 3.547285 3.476134 2.273039 0.000000 15 C 2.679130 1.453010 5.430847 3.888700 0.000000 16 H 3.698219 2.001561 6.374851 4.621404 1.094786 17 H 2.905842 2.076331 4.864672 3.223177 1.094405 18 H 2.466915 2.103460 5.743754 4.558181 1.095538 19 C 4.405684 4.474533 2.681990 1.453298 4.455296 20 H 4.953032 4.540226 3.720263 2.002154 4.388681 21 H 5.199467 5.442209 2.536350 2.098956 5.524892 22 H 4.039808 4.469929 2.817186 2.083830 4.208855 16 17 18 19 20 16 H 0.000000 17 H 1.815134 0.000000 18 H 1.816767 1.803789 0.000000 19 C 5.159659 3.520821 5.057758 0.000000 20 H 4.887315 3.409694 5.138278 1.094491 0.000000 21 H 6.241984 4.609574 6.098191 1.095484 1.815632 22 H 5.020049 3.235738 4.606079 1.094646 1.817069 21 22 21 H 0.000000 22 H 1.800820 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1092380 0.8746584 0.5680829 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9136080086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000371 -0.000137 0.000186 Rot= 1.000000 0.000012 -0.000037 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166047607482 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.40D-04 Max=6.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.70D-04 Max=2.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.46D-05 Max=6.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.23D-06 Max=5.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.55D-06 Max=1.33D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.83D-07 Max=3.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=4.85D-08 Max=5.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=7.00D-09 Max=1.02D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.02D-09 Max=7.46D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030091468 0.005253953 0.009371401 2 6 0.014122534 0.004927245 0.001186791 3 6 0.002797555 -0.009804933 0.001167925 4 6 -0.002255185 -0.004071423 -0.011280042 5 1 -0.004796401 0.000595963 0.002958574 6 1 -0.001030835 -0.001747677 0.001279096 7 1 -0.001064495 -0.001453443 0.001357263 8 1 0.001609667 0.000686497 -0.002792863 9 6 -0.002872901 0.001030047 -0.002276351 10 6 0.010177846 0.002756010 -0.001208696 11 8 0.002103546 0.001579238 -0.003962267 12 8 0.001031482 0.000289410 -0.001567838 13 8 0.007947385 -0.002255826 0.005156097 14 8 0.002023393 0.002115079 0.000579857 15 6 0.000594533 0.000429273 -0.000151012 16 1 0.000035913 0.000035126 -0.000003457 17 1 0.000037127 0.000007482 0.000017629 18 1 0.000035862 0.000104842 -0.000023655 19 6 -0.000288011 -0.000306590 0.000144524 20 1 -0.000095989 -0.000003570 0.000003135 21 1 0.000040469 -0.000160548 0.000035045 22 1 -0.000062029 -0.000006156 0.000008845 ------------------------------------------------------------------- Cartesian Forces: Max 0.030091468 RMS 0.005239743 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 = 0.000001082 at pt 45 Maximum DWI gradient std dev = 0.002340830 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 1.57769 # 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 -1.736248 1.042594 -0.579783 2 6 0 0.611904 1.270521 -0.606395 3 6 0 0.055227 2.276689 0.138880 4 6 0 -1.343300 2.305147 -0.212412 5 1 0 -2.486472 0.888406 -1.362815 6 1 0 0.297413 1.005961 -1.624681 7 1 0 0.533430 2.830166 0.937095 8 1 0 -1.938668 3.200242 -0.335846 9 6 0 -1.484041 -0.182223 0.229539 10 6 0 1.682181 0.435085 -0.063616 11 8 0 -1.225572 -0.296335 1.407381 12 8 0 -1.827075 -1.276558 -0.538698 13 8 0 2.496665 0.721541 0.776454 14 8 0 1.617740 -0.819365 -0.646161 15 6 0 -1.769188 -2.575844 0.109510 16 1 0 -2.336730 -3.211676 -0.577657 17 1 0 -0.720321 -2.880400 0.178858 18 1 0 -2.229244 -2.529192 1.102664 19 6 0 2.604217 -1.780626 -0.182725 20 1 0 2.500095 -2.598421 -0.902603 21 1 0 3.604786 -1.335335 -0.209459 22 1 0 2.347301 -2.090312 0.835286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.359338 0.000000 3 C 2.291036 1.370291 0.000000 4 C 1.372373 2.246886 1.442253 0.000000 5 H 1.095330 3.212182 3.262307 2.153468 0.000000 6 H 2.286685 1.098090 2.187133 2.524743 2.798643 7 H 3.263092 2.195681 1.082665 2.262549 4.263781 8 H 2.180808 3.209741 2.248095 1.082079 2.588309 9 C 1.489560 2.683698 2.902380 2.530245 2.164879 10 C 3.510150 1.462209 2.465662 3.559889 4.389884 11 O 2.449968 3.144304 3.141654 3.066806 3.266108 12 O 2.321294 3.527153 4.077711 3.628927 2.408534 13 O 4.456457 2.401245 2.964052 4.269777 5.425493 14 O 3.836735 2.319679 3.555740 4.326485 4.502736 15 C 3.683654 4.580025 5.184247 4.910100 3.831874 16 H 4.296440 5.365198 6.029679 5.617441 4.177268 17 H 4.122806 4.429626 5.215231 5.237471 4.438462 18 H 3.978861 5.042898 5.407789 5.087746 4.221934 19 C 5.193059 3.668556 4.802352 5.681313 5.867832 20 H 5.595338 4.315288 5.552365 6.268415 6.102098 21 H 5.858185 3.988156 5.076163 6.143019 6.586249 22 H 5.337873 4.047869 4.980891 5.834232 6.088494 6 7 8 9 10 6 H 0.000000 7 H 3.153748 0.000000 8 H 3.387628 2.805103 0.000000 9 C 2.832576 3.693957 3.459396 0.000000 10 C 2.163425 2.838567 4.564072 3.239132 0.000000 11 O 3.634399 3.618048 3.971574 1.211256 3.339736 12 O 3.301923 4.961364 4.482783 1.380372 3.933231 13 O 3.268494 2.885550 5.201284 4.118487 1.204641 14 O 2.456131 4.123288 5.376018 3.285399 1.384614 15 C 4.484147 5.933961 5.795708 2.413531 4.583406 16 H 5.081676 6.858291 6.428812 3.249035 5.451124 17 H 4.403673 5.895540 6.222821 2.804639 4.101616 18 H 5.130274 6.031791 5.914403 2.612650 5.044443 19 C 3.894310 5.177022 6.743167 4.408935 2.402855 20 H 4.285414 6.059853 7.324502 4.795112 3.251929 21 H 4.292231 5.300870 7.163611 5.236273 2.617646 22 H 4.454254 5.245150 6.908765 4.322836 2.761891 11 12 13 14 15 11 O 0.000000 12 O 2.260501 0.000000 13 O 3.910139 4.941331 0.000000 14 O 3.546127 3.476683 2.273925 0.000000 15 C 2.678833 1.453158 5.432777 3.889413 0.000000 16 H 3.697872 2.001487 6.376952 4.622302 1.094799 17 H 2.905502 2.076560 4.866221 3.224136 1.094388 18 H 2.466954 2.103545 5.745250 4.558639 1.095529 19 C 4.404411 4.474053 2.681871 1.453249 4.454710 20 H 4.951385 4.539180 3.720402 2.002337 4.387671 21 H 5.198658 5.442148 2.535882 2.098878 5.524509 22 H 4.038695 4.469389 2.816431 2.083807 4.208084 16 17 18 19 20 16 H 0.000000 17 H 1.815169 0.000000 18 H 1.816815 1.803778 0.000000 19 C 5.159150 3.520340 5.057166 0.000000 20 H 4.886364 3.408834 5.137367 1.094466 0.000000 21 H 6.241622 4.609183 6.097776 1.095508 1.815538 22 H 5.019364 3.235033 4.605309 1.094650 1.817081 21 22 21 H 0.000000 22 H 1.800764 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1103730 0.8726603 0.5673777 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8231579193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000356 -0.000124 0.000186 Rot= 1.000000 0.000011 -0.000038 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168505441617 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.33D-04 Max=6.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.66D-04 Max=1.96D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.34D-05 Max=6.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.00D-06 Max=5.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.49D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.71D-07 Max=2.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=4.47D-08 Max=4.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.40D-09 Max=9.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029940391 0.005145030 0.009747753 2 6 0.013499376 0.004286099 0.000954070 3 6 0.002180003 -0.009670503 0.001073524 4 6 -0.001965773 -0.003822766 -0.011381236 5 1 -0.004779213 0.000639708 0.003063529 6 1 -0.000803395 -0.001566971 0.001171299 7 1 -0.001084405 -0.001417556 0.001283122 8 1 0.001618514 0.000645297 -0.002753589 9 6 -0.003688824 0.001116768 -0.002130878 10 6 0.010437098 0.002770761 -0.001072790 11 8 0.002300772 0.001635024 -0.004137266 12 8 0.001023434 0.000304654 -0.001740744 13 8 0.008440461 -0.002393793 0.005293223 14 8 0.002351741 0.002286498 0.000646510 15 6 0.000679788 0.000466026 -0.000189210 16 1 0.000043927 0.000034239 -0.000003852 17 1 0.000045088 0.000014691 0.000016519 18 1 0.000043276 0.000111338 -0.000026901 19 6 -0.000276398 -0.000381858 0.000138212 20 1 -0.000105626 -0.000008482 0.000002838 21 1 0.000049269 -0.000184953 0.000038039 22 1 -0.000068724 -0.000009251 0.000007826 ------------------------------------------------------------------- Cartesian Forces: Max 0.029940391 RMS 0.005226725 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 = 0.000000870 at pt 45 Maximum DWI gradient std dev = 0.002155664 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 1.75298 # 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 -1.752789 1.045434 -0.574255 2 6 0 0.619228 1.272742 -0.605895 3 6 0 0.056286 2.271336 0.139424 4 6 0 -1.344319 2.303072 -0.218748 5 1 0 -2.518242 0.892722 -1.342570 6 1 0 0.292705 0.996107 -1.617544 7 1 0 0.526267 2.820975 0.945437 8 1 0 -1.928149 3.204638 -0.353937 9 6 0 -1.486311 -0.181585 0.228403 10 6 0 1.688030 0.436627 -0.064168 11 8 0 -1.224574 -0.295645 1.405627 12 8 0 -1.826655 -1.276426 -0.539460 13 8 0 2.500283 0.720517 0.778682 14 8 0 1.618794 -0.818376 -0.645878 15 6 0 -1.768785 -2.575573 0.109393 16 1 0 -2.336408 -3.211454 -0.577683 17 1 0 -0.719993 -2.880271 0.178960 18 1 0 -2.228930 -2.528437 1.102474 19 6 0 2.604069 -1.780861 -0.182649 20 1 0 2.499361 -2.598494 -0.902587 21 1 0 3.605146 -1.336645 -0.209197 22 1 0 2.346825 -2.090387 0.835335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383094 0.000000 3 C 2.298897 1.367331 0.000000 4 C 1.369265 2.250995 1.446024 0.000000 5 H 1.095238 3.245123 3.274916 2.151780 0.000000 6 H 2.296722 1.098443 2.183813 2.518856 2.826256 7 H 3.264369 2.193695 1.082886 2.263325 4.268743 8 H 2.177488 3.206998 2.247763 1.082569 2.582742 9 C 1.490250 2.691544 2.899024 2.528562 2.164942 10 C 3.531299 1.461128 2.463777 3.564078 4.419849 11 O 2.448966 3.147326 3.135803 3.066963 3.261653 12 O 2.323295 3.533414 4.073446 3.626060 2.414225 13 O 4.474889 2.400078 2.964256 4.275547 5.451143 14 O 3.853115 2.318083 3.550275 4.325034 4.530817 15 C 3.685013 4.585168 5.179219 4.908057 3.833921 16 H 4.296710 5.370716 6.024966 5.614541 4.178801 17 H 4.128578 4.433624 5.209916 5.235933 4.447947 18 H 3.976265 5.047721 5.402546 5.086418 4.215006 19 C 5.208024 3.666500 4.797420 5.680632 5.893346 20 H 5.609527 4.313861 5.547040 6.266327 6.128500 21 H 5.874950 3.985220 5.072817 6.143682 6.614415 22 H 5.350434 4.046278 4.975488 5.834218 6.108280 6 7 8 9 10 6 H 0.000000 7 H 3.154927 0.000000 8 H 3.377352 2.803521 0.000000 9 C 2.821237 3.685101 3.464223 0.000000 10 C 2.161696 2.837977 4.563179 3.247187 0.000000 11 O 3.620818 3.604239 3.980334 1.211352 3.343618 12 O 3.289128 4.952762 4.486051 1.379900 3.938714 13 O 3.269747 2.887294 5.202374 4.124261 1.204468 14 O 2.448468 4.119560 5.371283 3.288092 1.384996 15 C 4.470901 5.923593 5.800940 2.413531 4.588360 16 H 5.069233 6.848723 6.432960 3.248469 5.456033 17 H 4.390819 5.885988 6.226535 2.805814 4.106032 18 H 5.116596 6.019301 5.922816 2.612126 5.049281 19 C 3.887529 5.173658 6.739847 4.411106 2.402170 20 H 4.278043 6.056314 7.319850 4.796475 3.251641 21 H 4.289224 5.300800 7.159718 5.239140 2.615504 22 H 4.445499 5.239086 6.908477 4.324907 2.762048 11 12 13 14 15 11 O 0.000000 12 O 2.260043 0.000000 13 O 3.911548 4.944458 0.000000 14 O 3.544949 3.477392 2.274772 0.000000 15 C 2.678518 1.453320 5.434805 3.890227 0.000000 16 H 3.697518 2.001410 6.379162 4.623321 1.094813 17 H 2.905100 2.076811 4.867804 3.225165 1.094370 18 H 2.466981 2.103641 5.746825 4.559169 1.095521 19 C 4.403067 4.473598 2.681758 1.453177 4.454066 20 H 4.949612 4.538077 3.720552 2.002528 4.386536 21 H 5.197839 5.442165 2.535457 2.098782 5.524091 22 H 4.037477 4.468839 2.815660 2.083754 4.207213 16 17 18 19 20 16 H 0.000000 17 H 1.815211 0.000000 18 H 1.816864 1.803762 0.000000 19 C 5.158581 3.519779 5.056510 0.000000 20 H 4.885279 3.407841 5.136333 1.094439 0.000000 21 H 6.241215 4.608717 6.097318 1.095531 1.815438 22 H 5.018574 3.234210 4.604431 1.094656 1.817089 21 22 21 H 0.000000 22 H 1.800707 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1115132 0.8706035 0.5666462 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7271556650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000341 -0.000111 0.000184 Rot= 1.000000 0.000009 -0.000037 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.170936301589 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.26D-04 Max=6.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.62D-04 Max=1.80D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.22D-05 Max=6.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.77D-06 Max=5.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=1.21D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.61D-07 Max=2.72D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.16D-08 Max=4.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.87D-09 Max=8.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029417831 0.005022325 0.010015203 2 6 0.012739749 0.003617368 0.000748154 3 6 0.001556377 -0.009461086 0.000912266 4 6 -0.001702647 -0.003571215 -0.011344216 5 1 -0.004692134 0.000679123 0.003125465 6 1 -0.000581682 -0.001377869 0.001042828 7 1 -0.001091570 -0.001369514 0.001194835 8 1 0.001599805 0.000594193 -0.002679069 9 6 -0.004472709 0.001199045 -0.001947377 10 6 0.010541027 0.002752508 -0.000898031 11 8 0.002467261 0.001666138 -0.004252095 12 8 0.000982071 0.000330642 -0.001900646 13 8 0.008847090 -0.002501201 0.005345410 14 8 0.002688962 0.002440672 0.000706080 15 6 0.000764609 0.000505870 -0.000231063 16 1 0.000052942 0.000032514 -0.000004256 17 1 0.000053788 0.000024388 0.000014276 18 1 0.000051344 0.000116253 -0.000030095 19 6 -0.000254939 -0.000463448 0.000132579 20 1 -0.000115495 -0.000013537 0.000002159 21 1 0.000058714 -0.000209898 0.000040941 22 1 -0.000074732 -0.000013271 0.000006652 ------------------------------------------------------------------- Cartesian Forces: Max 0.029417831 RMS 0.005161895 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 = 0.000000690 at pt 45 Maximum DWI gradient std dev = 0.002025534 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 1.92827 # 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 -1.769287 1.048257 -0.568490 2 6 0 0.626244 1.274625 -0.605499 3 6 0 0.057015 2.266011 0.139873 4 6 0 -1.345218 2.301098 -0.225158 5 1 0 -2.549896 0.897375 -1.321632 6 1 0 0.289376 0.987339 -1.611112 7 1 0 0.518938 2.811943 0.953315 8 1 0 -1.917612 3.208746 -0.371803 9 6 0 -1.489058 -0.180888 0.227355 10 6 0 1.694019 0.438182 -0.064622 11 8 0 -1.223492 -0.294932 1.403800 12 8 0 -1.826251 -1.276277 -0.540301 13 8 0 2.504130 0.719434 0.780961 14 8 0 1.620014 -0.817306 -0.645566 15 6 0 -1.768327 -2.575272 0.109248 16 1 0 -2.336016 -3.211242 -0.577713 17 1 0 -0.719597 -2.880064 0.179045 18 1 0 -2.228553 -2.527638 1.102259 19 6 0 2.603932 -1.781150 -0.182575 20 1 0 2.498545 -2.598604 -0.902577 21 1 0 3.605579 -1.338151 -0.208910 22 1 0 2.346301 -2.090493 0.835376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.406487 0.000000 3 C 2.306530 1.364715 0.000000 4 C 1.366500 2.254988 1.449392 0.000000 5 H 1.095143 3.277656 3.287118 2.150335 0.000000 6 H 2.308433 1.098759 2.180582 2.513708 2.855408 7 H 3.265341 2.191976 1.083098 2.263810 4.273019 8 H 2.174489 3.204160 2.247157 1.083034 2.577672 9 C 1.490871 2.699383 2.895740 2.526997 2.165038 10 C 3.552543 1.460249 2.462226 3.568360 4.449915 11 O 2.447851 3.149971 3.129798 3.067196 3.257134 12 O 2.325403 3.539221 4.069046 3.623303 2.420518 13 O 4.493466 2.399367 2.965007 4.281521 5.476836 14 O 3.869577 2.316325 3.544957 4.323632 4.559095 15 C 3.686366 4.589831 5.174054 4.906102 3.836346 16 H 4.297045 5.375757 6.020118 5.611762 4.180896 17 H 4.134291 4.437143 5.204493 5.234427 4.457698 18 H 3.973582 5.052080 5.397136 5.085176 4.208233 19 C 5.222979 3.664406 4.792731 5.679996 5.918943 20 H 5.623663 4.312269 5.541862 6.264223 6.155016 21 H 5.891810 3.982501 5.069905 6.144493 6.642710 22 H 5.362896 4.044593 4.970280 5.834220 6.128032 6 7 8 9 10 6 H 0.000000 7 H 3.155655 0.000000 8 H 3.367689 2.801815 0.000000 9 C 2.812035 3.676425 3.468756 0.000000 10 C 2.160145 2.837561 4.562265 3.255837 0.000000 11 O 3.608695 3.590497 3.988775 1.211426 3.347475 12 O 3.278181 4.944122 4.489117 1.379447 3.944355 13 O 3.270920 2.889513 5.203589 4.130691 1.204323 14 O 2.441233 4.115851 5.366455 3.291405 1.385360 15 C 4.459370 5.913215 5.805908 2.413507 4.593362 16 H 5.058525 6.839120 6.436902 3.247848 5.461019 17 H 4.379440 5.876428 6.229951 2.807126 4.110434 18 H 5.104647 6.006831 5.930906 2.611426 5.054134 19 C 3.881033 5.170488 6.736410 4.413779 2.401517 20 H 4.270999 6.052866 7.315017 4.798236 3.251383 21 H 4.286173 5.301075 7.155868 5.242605 2.613473 22 H 4.437262 5.233263 6.907978 4.327384 2.762185 11 12 13 14 15 11 O 0.000000 12 O 2.259621 0.000000 13 O 3.913060 4.947807 0.000000 14 O 3.543770 3.478286 2.275568 0.000000 15 C 2.678183 1.453498 5.436927 3.891149 0.000000 16 H 3.697157 2.001336 6.381475 4.624468 1.094826 17 H 2.904625 2.077083 4.869405 3.226257 1.094351 18 H 2.466993 2.103748 5.748478 4.559781 1.095513 19 C 4.401660 4.473185 2.681656 1.453083 4.453363 20 H 4.947710 4.536920 3.720712 2.002721 4.385262 21 H 5.197025 5.442281 2.535091 2.098670 5.523636 22 H 4.036158 4.468291 2.814882 2.083671 4.206237 16 17 18 19 20 16 H 0.000000 17 H 1.815261 0.000000 18 H 1.816913 1.803740 0.000000 19 C 5.157944 3.519123 5.055785 0.000000 20 H 4.884039 3.406693 5.135159 1.094413 0.000000 21 H 6.240756 4.608161 6.096814 1.095553 1.815334 22 H 5.017668 3.233252 4.603435 1.094665 1.817095 21 22 21 H 0.000000 22 H 1.800648 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1126630 0.8684886 0.5658898 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6259600360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000325 -0.000099 0.000181 Rot= 1.000000 0.000008 -0.000037 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173318640586 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.20D-04 Max=6.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.57D-04 Max=1.64D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.08D-05 Max=6.27D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.55D-06 Max=5.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.41D-06 Max=1.16D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-07 Max=2.54D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=3.89D-08 Max=4.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.41D-09 Max=7.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028612128 0.004897066 0.010183537 2 6 0.011908408 0.002956576 0.000573605 3 6 0.000957651 -0.009203688 0.000695841 4 6 -0.001485265 -0.003332776 -0.011193114 5 1 -0.004549802 0.000713662 0.003148058 6 1 -0.000375966 -0.001193515 0.000904923 7 1 -0.001088529 -0.001314858 0.001099123 8 1 0.001558038 0.000536932 -0.002579359 9 6 -0.005197975 0.001274456 -0.001737540 10 6 0.010508768 0.002706535 -0.000692552 11 8 0.002598062 0.001674395 -0.004311879 12 8 0.000907162 0.000371145 -0.002042970 13 8 0.009169883 -0.002576938 0.005320526 14 8 0.003028697 0.002575956 0.000756561 15 6 0.000847988 0.000549932 -0.000276590 16 1 0.000062905 0.000030158 -0.000004794 17 1 0.000063136 0.000036626 0.000010800 18 1 0.000059942 0.000119547 -0.000033235 19 6 -0.000224197 -0.000549588 0.000128791 20 1 -0.000125476 -0.000018525 0.000001112 21 1 0.000068621 -0.000234947 0.000043744 22 1 -0.000079922 -0.000018151 0.000005411 ------------------------------------------------------------------- Cartesian Forces: Max 0.028612128 RMS 0.005058900 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 = 0.000000542 at pt 45 Maximum DWI gradient std dev = 0.001943759 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 2.10356 # 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 -1.785705 1.051081 -0.562494 2 6 0 0.632959 1.276180 -0.605191 3 6 0 0.057425 2.260700 0.140196 4 6 0 -1.346030 2.299208 -0.231627 5 1 0 -2.581300 0.902377 -1.300082 6 1 0 0.287332 0.979582 -1.605419 7 1 0 0.511451 2.803049 0.960727 8 1 0 -1.907129 3.212549 -0.389407 9 6 0 -1.492283 -0.180130 0.226407 10 6 0 1.700119 0.439745 -0.064962 11 8 0 -1.222332 -0.294200 1.401908 12 8 0 -1.825876 -1.276103 -0.541224 13 8 0 2.508208 0.718293 0.783277 14 8 0 1.621416 -0.816151 -0.645225 15 6 0 -1.767808 -2.574936 0.109072 16 1 0 -2.335541 -3.211041 -0.577749 17 1 0 -0.719123 -2.879758 0.179103 18 1 0 -2.228105 -2.526800 1.102017 19 6 0 2.603812 -1.781497 -0.182500 20 1 0 2.497636 -2.598750 -0.902574 21 1 0 3.606095 -1.339872 -0.208596 22 1 0 2.345729 -2.090640 0.835410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.429492 0.000000 3 C 2.313888 1.362395 0.000000 4 C 1.364041 2.258879 1.452384 0.000000 5 H 1.095044 3.309693 3.298835 2.149100 0.000000 6 H 2.321699 1.099038 2.177450 2.509300 2.885869 7 H 3.265964 2.190478 1.083307 2.264023 4.276556 8 H 2.171784 3.201271 2.246323 1.083475 2.573078 9 C 1.491423 2.707221 2.892521 2.525530 2.165167 10 C 3.573828 1.459555 2.460978 3.572730 4.479967 11 O 2.446640 3.152243 3.123653 3.067491 3.252590 12 O 2.327628 3.544589 4.064496 3.620629 2.427407 13 O 4.512155 2.399091 2.966295 4.287711 5.502488 14 O 3.886113 2.314411 3.539769 4.322298 4.587483 15 C 3.687726 4.594012 5.168735 4.904208 3.839166 16 H 4.297469 5.380325 6.015121 5.609080 4.183583 17 H 4.139935 4.440165 5.198928 5.232915 4.467688 18 H 3.970837 5.055976 5.391558 5.083996 4.201676 19 C 5.237916 3.662283 4.788275 5.679421 5.944541 20 H 5.637725 4.310515 5.536809 6.262103 6.181545 21 H 5.908757 3.980019 5.067428 6.145483 6.671048 22 H 5.375248 4.042819 4.965261 5.834245 6.147690 6 7 8 9 10 6 H 0.000000 7 H 3.156005 0.000000 8 H 3.358643 2.800015 0.000000 9 C 2.804915 3.667906 3.472981 0.000000 10 C 2.158796 2.837283 4.561353 3.265054 0.000000 11 O 3.598002 3.576813 3.996879 1.211482 3.351284 12 O 3.268986 4.935427 4.491954 1.379021 3.950140 13 O 3.272068 2.892185 5.204969 4.137777 1.204203 14 O 2.434422 4.112142 5.361576 3.295359 1.385703 15 C 4.449458 5.902801 5.810583 2.413457 4.598381 16 H 5.049444 6.829462 6.440615 3.247179 5.466054 17 H 4.369437 5.866817 6.233038 2.808560 4.114779 18 H 5.094344 5.994365 5.938644 2.610553 5.058970 19 C 3.874834 5.167495 6.732896 4.416965 2.400915 20 H 4.264258 6.049484 7.310027 4.800394 3.251166 21 H 4.283126 5.301691 7.152123 5.246683 2.611591 22 H 4.429549 5.227664 6.907299 4.330274 2.762305 11 12 13 14 15 11 O 0.000000 12 O 2.259239 0.000000 13 O 3.914687 4.951384 0.000000 14 O 3.542610 3.479396 2.276299 0.000000 15 C 2.677821 1.453693 5.439138 3.892188 0.000000 16 H 3.696788 2.001269 6.383883 4.625750 1.094840 17 H 2.904063 2.077374 4.871003 3.227401 1.094331 18 H 2.466986 2.103871 5.750207 4.560481 1.095504 19 C 4.400202 4.472834 2.681570 1.452966 4.452597 20 H 4.945680 4.535717 3.720885 2.002911 4.383835 21 H 5.196235 5.442519 2.534800 2.098542 5.523144 22 H 4.034746 4.467760 2.814111 2.083562 4.205151 16 17 18 19 20 16 H 0.000000 17 H 1.815318 0.000000 18 H 1.816960 1.803711 0.000000 19 C 5.157230 3.518357 5.054986 0.000000 20 H 4.882623 3.405368 5.133828 1.094387 0.000000 21 H 6.240238 4.607501 6.096260 1.095574 1.815230 22 H 5.016633 3.232145 4.602311 1.094676 1.817096 21 22 21 H 0.000000 22 H 1.800589 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1138271 0.8663164 0.5651100 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5199889454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000310 -0.000088 0.000178 Rot= 1.000000 0.000007 -0.000037 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175636895977 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.14D-04 Max=6.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.53D-04 Max=1.58D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.95D-05 Max=6.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.34D-06 Max=5.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.37D-06 Max=1.11D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.43D-07 Max=2.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=3.68D-08 Max=3.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=6.51D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027598346 0.004773327 0.010261227 2 6 0.011053811 0.002327238 0.000429631 3 6 0.000403130 -0.008916598 0.000438412 4 6 -0.001322874 -0.003115558 -0.010948144 5 1 -0.004365549 0.000742663 0.003135284 6 1 -0.000192150 -0.001022792 0.000766698 7 1 -0.001077425 -0.001257404 0.001000924 8 1 0.001497748 0.000476577 -0.002462637 9 6 -0.005844798 0.001340861 -0.001511103 10 6 0.010360743 0.002637081 -0.000465023 11 8 0.002689781 0.001661859 -0.004322446 12 8 0.000799223 0.000428795 -0.002163643 13 8 0.009412969 -0.002620355 0.005228132 14 8 0.003364624 0.002690416 0.000796421 15 6 0.000929115 0.000599082 -0.000325863 16 1 0.000073726 0.000027417 -0.000005622 17 1 0.000073030 0.000051341 0.000006029 18 1 0.000068936 0.000121229 -0.000036342 19 6 -0.000184947 -0.000638470 0.000127681 20 1 -0.000135345 -0.000023307 -0.000000239 21 1 0.000078790 -0.000259630 0.000046439 22 1 -0.000084195 -0.000023770 0.000004183 ------------------------------------------------------------------- Cartesian Forces: Max 0.027598346 RMS 0.004928220 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 = 0.000000424 at pt 45 Maximum DWI gradient std dev = 0.001901092 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 2.27886 # 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 -1.802015 1.053922 -0.556276 2 6 0 0.639383 1.277417 -0.604955 3 6 0 0.057528 2.255392 0.140366 4 6 0 -1.346785 2.297382 -0.238140 5 1 0 -2.612333 0.907731 -1.278016 6 1 0 0.286471 0.972740 -1.600470 7 1 0 0.503812 2.794270 0.967678 8 1 0 -1.896771 3.216032 -0.406721 9 6 0 -1.495981 -0.179309 0.225565 10 6 0 1.706306 0.441313 -0.065172 11 8 0 -1.221100 -0.293453 1.399958 12 8 0 -1.825544 -1.275893 -0.542227 13 8 0 2.512516 0.717103 0.785615 14 8 0 1.623016 -0.814910 -0.644858 15 6 0 -1.767223 -2.574558 0.108860 16 1 0 -2.334968 -3.210854 -0.577794 17 1 0 -0.718560 -2.879328 0.179125 18 1 0 -2.227575 -2.525927 1.101744 19 6 0 2.603715 -1.781910 -0.182422 20 1 0 2.496628 -2.598935 -0.902582 21 1 0 3.606702 -1.341825 -0.208253 22 1 0 2.345111 -2.090834 0.835436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.452089 0.000000 3 C 2.320935 1.360329 0.000000 4 C 1.361850 2.262686 1.455034 0.000000 5 H 1.094941 3.341158 3.310008 2.148042 0.000000 6 H 2.336387 1.099284 2.174425 2.505622 2.917407 7 H 3.266203 2.189155 1.083515 2.263980 4.279315 8 H 2.169347 3.198375 2.245310 1.083892 2.568937 9 C 1.491909 2.715068 2.889363 2.524140 2.165330 10 C 3.595106 1.459027 2.460000 3.577188 4.509898 11 O 2.445349 3.154156 3.117382 3.067831 3.248063 12 O 2.329976 3.549534 4.059787 3.618007 2.434878 13 O 4.530926 2.399221 2.968105 4.294131 5.528018 14 O 3.902719 2.312349 3.534697 4.321053 4.615903 15 C 3.689103 4.597715 5.163247 4.902343 3.842391 16 H 4.298002 5.384430 6.009962 5.606473 4.186882 17 H 4.145496 4.442670 5.193184 5.231357 4.477884 18 H 3.968054 5.059417 5.385811 5.082853 4.195391 19 C 5.252824 3.660138 4.784043 5.678924 5.970062 20 H 5.651692 4.308601 5.531858 6.259970 6.207990 21 H 5.925786 3.977786 5.065387 6.146686 6.699349 22 H 5.387486 4.040958 4.960427 5.834304 6.167197 6 7 8 9 10 6 H 0.000000 7 H 3.156041 0.000000 8 H 3.350215 2.798152 0.000000 9 C 2.799778 3.659519 3.476889 0.000000 10 C 2.157657 2.837107 4.560470 3.274804 0.000000 11 O 3.588673 3.563176 4.004635 1.211522 3.355025 12 O 3.261416 4.926656 4.494532 1.378627 3.956052 13 O 3.273229 2.895282 5.206546 4.145511 1.204107 14 O 2.428011 4.108414 5.356687 3.299965 1.386026 15 C 4.441034 5.892324 5.814940 2.413381 4.603386 16 H 5.041852 6.819727 6.444079 3.246467 5.471107 17 H 4.360673 5.857109 6.235768 2.810096 4.119018 18 H 5.085573 5.981885 5.946006 2.609508 5.063756 19 C 3.868924 5.164663 6.729346 4.420666 2.400377 20 H 4.257782 6.046143 7.304908 4.802940 3.250996 21 H 4.280118 5.302643 7.148543 5.251382 2.609896 22 H 4.422343 5.222270 6.906471 4.333573 2.762414 11 12 13 14 15 11 O 0.000000 12 O 2.258899 0.000000 13 O 3.916443 4.955196 0.000000 14 O 3.541494 3.480748 2.276956 0.000000 15 C 2.677428 1.453907 5.441433 3.893349 0.000000 16 H 3.696408 2.001213 6.386379 4.627168 1.094852 17 H 2.903399 2.077683 4.872576 3.228583 1.094310 18 H 2.466955 2.104010 5.752012 4.561277 1.095495 19 C 4.398708 4.472566 2.681507 1.452827 4.451767 20 H 4.943525 4.534476 3.721071 2.003089 4.382240 21 H 5.195487 5.442902 2.534601 2.098398 5.522613 22 H 4.033252 4.467264 2.813363 2.083428 4.203949 16 17 18 19 20 16 H 0.000000 17 H 1.815382 0.000000 18 H 1.817005 1.803675 0.000000 19 C 5.156432 3.517464 5.054108 0.000000 20 H 4.881010 3.403843 5.132324 1.094362 0.000000 21 H 6.239653 4.606720 6.095652 1.095593 1.815126 22 H 5.015457 3.230874 4.601053 1.094689 1.817095 21 22 21 H 0.000000 22 H 1.800531 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1150102 0.8640874 0.5643081 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4096796472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000294 -0.000079 0.000173 Rot= 1.000000 0.000006 -0.000037 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177880066539 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.09D-04 Max=6.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=1.53D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.82D-05 Max=5.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.13D-06 Max=5.16D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.34D-06 Max=1.08D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.35D-07 Max=2.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.50D-08 Max=3.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=5.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026438537 0.004650717 0.010255925 2 6 0.010209764 0.001743734 0.000312715 3 6 -0.000096699 -0.008611886 0.000154630 4 6 -0.001216977 -0.002922506 -0.010626490 5 1 -0.004151096 0.000765461 0.003091350 6 1 -0.000032842 -0.000870898 0.000634823 7 1 -0.001059982 -0.001199555 0.000903663 8 1 0.001423259 0.000415550 -0.002335264 9 6 -0.006399791 0.001396862 -0.001276192 10 6 0.010117777 0.002547674 -0.000224144 11 8 0.002740653 0.001630753 -0.004289696 12 8 0.000659427 0.000504916 -0.002259322 13 8 0.009581465 -0.002631364 0.005078712 14 8 0.003690762 0.002782034 0.000824673 15 6 0.001007349 0.000653852 -0.000378997 16 1 0.000085288 0.000024548 -0.000006907 17 1 0.000083350 0.000068377 -0.000000062 18 1 0.000078184 0.000121329 -0.000039447 19 6 -0.000138078 -0.000728346 0.000129752 20 1 -0.000144800 -0.000027811 -0.000001789 21 1 0.000089012 -0.000283481 0.000049020 22 1 -0.000087489 -0.000029961 0.000003046 ------------------------------------------------------------------- Cartesian Forces: Max 0.026438537 RMS 0.004777772 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 = 0.000000330 at pt 33 Maximum DWI gradient std dev = 0.001887494 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 2.45415 # 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 -1.818188 1.056791 -0.549848 2 6 0 0.645532 1.278349 -0.604780 3 6 0 0.057337 2.250077 0.140362 4 6 0 -1.347518 2.295603 -0.244680 5 1 0 -2.642884 0.913434 -1.255532 6 1 0 0.286688 0.966702 -1.596246 7 1 0 0.496027 2.785581 0.974175 8 1 0 -1.886602 3.219186 -0.423722 9 6 0 -1.500139 -0.178425 0.224839 10 6 0 1.712553 0.442879 -0.065237 11 8 0 -1.219806 -0.292697 1.397958 12 8 0 -1.825273 -1.275634 -0.543307 13 8 0 2.517052 0.715869 0.787962 14 8 0 1.624826 -0.813584 -0.644466 15 6 0 -1.766567 -2.574128 0.108604 16 1 0 -2.334286 -3.210682 -0.577852 17 1 0 -0.717898 -2.878745 0.179097 18 1 0 -2.226956 -2.525026 1.101438 19 6 0 2.603645 -1.782396 -0.182339 20 1 0 2.495513 -2.599161 -0.902603 21 1 0 3.607409 -1.344027 -0.207877 22 1 0 2.344448 -2.091083 0.835456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.474273 0.000000 3 C 2.327642 1.358479 0.000000 4 C 1.359894 2.266435 1.457378 0.000000 5 H 1.094835 3.371991 3.320592 2.147134 0.000000 6 H 2.352354 1.099499 2.171511 2.502666 2.949799 7 H 3.266030 2.187967 1.083723 2.263701 4.281272 8 H 2.167150 3.195518 2.244162 1.084285 2.565222 9 C 1.492332 2.722932 2.886259 2.522808 2.165530 10 C 3.616334 1.458646 2.459263 3.581734 4.539609 11 O 2.443998 3.155729 3.111003 3.068203 3.243595 12 O 2.332445 3.554080 4.054906 3.615406 2.442901 13 O 4.549755 2.399729 2.970417 4.300792 5.553362 14 O 3.919389 2.310147 3.529731 4.319920 4.644281 15 C 3.690501 4.600948 5.157576 4.900479 3.846022 16 H 4.298659 5.388083 6.004630 5.603917 4.190801 17 H 4.150957 4.444641 5.187226 5.229713 4.488246 18 H 3.965255 5.062413 5.379895 5.081723 4.189428 19 C 5.267699 3.657980 4.780027 5.678525 5.995440 20 H 5.665548 4.306531 5.526987 6.257832 6.234260 21 H 5.942893 3.975814 5.063780 6.148135 6.727545 22 H 5.399604 4.039018 4.955775 5.834409 6.186504 6 7 8 9 10 6 H 0.000000 7 H 3.155821 0.000000 8 H 3.342407 2.796256 0.000000 9 C 2.796501 3.651235 3.480481 0.000000 10 C 2.156727 2.837000 4.559639 3.285049 0.000000 11 O 3.580624 3.549573 4.012039 1.211549 3.358681 12 O 3.255324 4.917790 4.496829 1.378270 3.962077 13 O 3.274429 2.898781 5.208353 4.153876 1.204030 14 O 2.421967 4.104653 5.351831 3.305227 1.386327 15 C 4.433943 5.881754 5.818958 2.413273 4.608344 16 H 5.035590 6.809892 6.447277 3.245719 5.476147 17 H 4.352988 5.847252 6.238111 2.811712 4.123103 18 H 5.078195 5.969370 5.952976 2.608299 5.068463 19 C 3.863284 5.161976 6.725801 4.424879 2.399918 20 H 4.251521 6.042821 7.299686 4.805863 3.250879 21 H 4.277175 5.303924 7.145184 5.256702 2.608421 22 H 4.415609 5.217064 6.905525 4.337276 2.762517 11 12 13 14 15 11 O 0.000000 12 O 2.258598 0.000000 13 O 3.918342 4.959249 0.000000 14 O 3.540445 3.482371 2.277529 0.000000 15 C 2.676997 1.454140 5.443804 3.894635 0.000000 16 H 3.696015 2.001174 6.388953 4.628724 1.094864 17 H 2.902616 2.078007 4.874102 3.229784 1.094289 18 H 2.466895 2.104166 5.753892 4.562175 1.095485 19 C 4.397194 4.472406 2.681475 1.452667 4.450870 20 H 4.941250 4.533212 3.721276 2.003250 4.380467 21 H 5.194805 5.443457 2.534511 2.098240 5.522040 22 H 4.031688 4.466825 2.812654 2.083273 4.202630 16 17 18 19 20 16 H 0.000000 17 H 1.815451 0.000000 18 H 1.817046 1.803632 0.000000 19 C 5.155540 3.516428 5.053146 0.000000 20 H 4.879178 3.402095 5.130632 1.094339 0.000000 21 H 6.238991 4.605799 6.094988 1.095610 1.815025 22 H 5.014129 3.229425 4.599652 1.094704 1.817089 21 22 21 H 0.000000 22 H 1.800473 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1162171 0.8618017 0.5634855 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2954594117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000279 -0.000072 0.000167 Rot= 1.000000 0.000005 -0.000037 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180040585090 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.04D-04 Max=6.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=1.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.69D-05 Max=5.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.93D-06 Max=4.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.29D-07 Max=2.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.35D-08 Max=3.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025182783 0.004526689 0.010174808 2 6 0.009398116 0.001213648 0.000218398 3 6 -0.000537700 -0.008297407 -0.000141651 4 6 -0.001163671 -0.002753528 -0.010243020 5 1 -0.003916500 0.000781499 0.003020576 6 1 0.000101652 -0.000740083 0.000513664 7 1 -0.001037520 -0.001142630 0.000809556 8 1 0.001338517 0.000355678 -0.002202017 9 6 -0.006855280 0.001441739 -0.001039603 10 6 0.009800149 0.002441562 0.000021685 11 8 0.002750436 0.001583399 -0.004219153 12 8 0.000489525 0.000599604 -0.002327507 13 8 0.009680968 -0.002610500 0.004882935 14 8 0.004001660 0.002848947 0.000840882 15 6 0.001082177 0.000714409 -0.000436099 16 1 0.000097452 0.000021792 -0.000008812 17 1 0.000093966 0.000087492 -0.000007459 18 1 0.000087543 0.000119896 -0.000042588 19 6 -0.000084516 -0.000817611 0.000135251 20 1 -0.000153499 -0.000032018 -0.000003403 21 1 0.000099080 -0.000306047 0.000051487 22 1 -0.000089772 -0.000036528 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.025182783 RMS 0.004613497 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 = 0.000000255 at pt 33 Maximum DWI gradient std dev = 0.001894043 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 2.62945 # 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 -1.834205 1.059696 -0.543224 2 6 0 0.651424 1.278990 -0.604656 3 6 0 0.056868 2.244747 0.140164 4 6 0 -1.348261 2.293856 -0.251229 5 1 0 -2.672860 0.919475 -1.232731 6 1 0 0.287879 0.961354 -1.592712 7 1 0 0.488099 2.776961 0.980227 8 1 0 -1.876681 3.222007 -0.440393 9 6 0 -1.504737 -0.177477 0.224235 10 6 0 1.718837 0.444438 -0.065144 11 8 0 -1.218462 -0.291935 1.395917 12 8 0 -1.825081 -1.275313 -0.544460 13 8 0 2.521813 0.714600 0.790302 14 8 0 1.626862 -0.812176 -0.644052 15 6 0 -1.765836 -2.573639 0.108299 16 1 0 -2.333478 -3.210522 -0.577930 17 1 0 -0.717124 -2.877983 0.179005 18 1 0 -2.226238 -2.524103 1.101093 19 6 0 2.603609 -1.782959 -0.182248 20 1 0 2.494287 -2.599428 -0.902637 21 1 0 3.608224 -1.346491 -0.207467 22 1 0 2.343744 -2.091395 0.835470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.496041 0.000000 3 C 2.333993 1.356812 0.000000 4 C 1.358143 2.270155 1.459448 0.000000 5 H 1.094726 3.402146 3.330556 2.146354 0.000000 6 H 2.369460 1.099688 2.168715 2.500418 2.982837 7 H 3.265424 2.186880 1.083936 2.263204 4.282417 8 H 2.165171 3.192744 2.242922 1.084654 2.561905 9 C 1.492696 2.730822 2.883201 2.521515 2.165772 10 C 3.637474 1.458397 2.458740 3.586372 4.569018 11 O 2.442603 3.156988 3.104535 3.068591 3.239225 12 O 2.335027 3.558254 4.049847 3.612798 2.451437 13 O 4.568619 2.400582 2.973210 4.307703 5.578464 14 O 3.936122 2.307814 3.524862 4.318923 4.672555 15 C 3.691921 4.603717 5.151709 4.898585 3.850052 16 H 4.299446 5.391296 5.999114 5.601389 4.195333 17 H 4.156296 4.446063 5.181016 5.227939 4.498732 18 H 3.962460 5.064982 5.373815 5.080586 4.183831 19 C 5.282536 3.655816 4.776217 5.678244 6.020614 20 H 5.679279 4.304307 5.522180 6.255696 6.260275 21 H 5.960076 3.974113 5.062604 6.149860 6.755574 22 H 5.411602 4.037004 4.951300 5.834573 6.205571 6 7 8 9 10 6 H 0.000000 7 H 3.155397 0.000000 8 H 3.335223 2.794353 0.000000 9 C 2.794943 3.643023 3.483757 0.000000 10 C 2.155993 2.836932 4.558887 3.295747 0.000000 11 O 3.573751 3.535996 4.019089 1.211566 3.362242 12 O 3.250556 4.908808 4.498820 1.377953 3.968204 13 O 3.275683 2.902653 5.210417 4.162852 1.203971 14 O 2.416244 4.100849 5.347048 3.311144 1.386604 15 C 4.428020 5.871065 5.822616 2.413132 4.613223 16 H 5.030491 6.799933 6.450194 3.244941 5.481144 17 H 4.346207 5.837200 6.240040 2.813380 4.126984 18 H 5.072059 5.956804 5.959543 2.606933 5.073063 19 C 3.857883 5.159419 6.722300 4.429594 2.399548 20 H 4.245421 6.039497 7.294390 4.809145 3.250820 21 H 4.274311 5.305530 7.142101 5.262635 2.607194 22 H 4.409299 5.212030 6.904495 4.341370 2.762618 11 12 13 14 15 11 O 0.000000 12 O 2.258335 0.000000 13 O 3.920400 4.963550 0.000000 14 O 3.539490 3.484297 2.278015 0.000000 15 C 2.676519 1.454391 5.446245 3.896047 0.000000 16 H 3.695603 2.001155 6.391595 4.630413 1.094873 17 H 2.901699 2.078345 4.875556 3.230983 1.094268 18 H 2.466801 2.104340 5.755847 4.563179 1.095475 19 C 4.395678 4.472381 2.681482 1.452487 4.449903 20 H 4.938864 4.531943 3.721503 2.003387 4.378505 21 H 5.194211 5.444211 2.534547 2.098069 5.521424 22 H 4.030071 4.466463 2.812002 2.083100 4.201189 16 17 18 19 20 16 H 0.000000 17 H 1.815526 0.000000 18 H 1.817083 1.803581 0.000000 19 C 5.154544 3.515230 5.052097 0.000000 20 H 4.877108 3.400103 5.128739 1.094318 0.000000 21 H 6.238243 4.604722 6.094264 1.095624 1.814929 22 H 5.012639 3.227782 4.598101 1.094720 1.817079 21 22 21 H 0.000000 22 H 1.800419 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1174527 0.8594592 0.5626431 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1777244588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000263 -0.000066 0.000161 Rot= 1.000000 0.000004 -0.000036 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182113461904 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.99D-04 Max=6.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=1.42D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.57D-05 Max=5.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.74D-06 Max=4.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=1.05D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.23D-07 Max=2.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.23D-08 Max=3.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.29D-09 Max=4.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023870670 0.004398127 0.010024833 2 6 0.008631518 0.000739798 0.000142483 3 6 -0.000919740 -0.007978358 -0.000438243 4 6 -0.001155818 -0.002607019 -0.009810826 5 1 -0.003670176 0.000790408 0.002927269 6 1 0.000212500 -0.000630444 0.000405647 7 1 -0.001011036 -0.001087193 0.000719931 8 1 0.001246994 0.000298288 -0.002066361 9 6 -0.007208370 0.001475413 -0.000806659 10 6 0.009426640 0.002321887 0.000264472 11 8 0.002720199 0.001522211 -0.004116034 12 8 0.000291752 0.000711809 -0.002366689 13 8 0.009717272 -0.002558892 0.004651192 14 8 0.004292569 0.002889713 0.000845175 15 6 0.001153174 0.000780477 -0.000497216 16 1 0.000110069 0.000019362 -0.000011482 17 1 0.000104742 0.000108379 -0.000016116 18 1 0.000096881 0.000116983 -0.000045803 19 6 -0.000025189 -0.000904812 0.000144205 20 1 -0.000161079 -0.000035956 -0.000004936 21 1 0.000108805 -0.000326919 0.000053848 22 1 -0.000091037 -0.000043262 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.023870670 RMS 0.004439852 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 = 0.000000197 at pt 33 Maximum DWI gradient std dev = 0.001913104 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 2.80475 # 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 -1.850049 1.062641 -0.536421 2 6 0 0.657079 1.279355 -0.604575 3 6 0 0.056135 2.239392 0.139758 4 6 0 -1.349043 2.292125 -0.257769 5 1 0 -2.702187 0.925836 -1.209714 6 1 0 0.289947 0.956578 -1.589819 7 1 0 0.480034 2.768388 0.985843 8 1 0 -1.867057 3.224492 -0.456722 9 6 0 -1.509753 -0.176466 0.223759 10 6 0 1.725140 0.445982 -0.064884 11 8 0 -1.217082 -0.291173 1.393843 12 8 0 -1.824988 -1.274916 -0.545677 13 8 0 2.526795 0.713308 0.792623 14 8 0 1.629133 -0.810689 -0.643620 15 6 0 -1.765025 -2.573081 0.107937 16 1 0 -2.332529 -3.210373 -0.578038 17 1 0 -0.716227 -2.877009 0.178834 18 1 0 -2.225412 -2.523168 1.100707 19 6 0 2.603613 -1.783607 -0.182145 20 1 0 2.492949 -2.599739 -0.902685 21 1 0 3.609155 -1.349229 -0.207020 22 1 0 2.343001 -2.091776 0.835480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.517399 0.000000 3 C 2.339978 1.355300 0.000000 4 C 1.356571 2.273874 1.461278 0.000000 5 H 1.094613 3.431594 3.339887 2.145680 0.000000 6 H 2.387568 1.099853 2.166037 2.498867 3.016338 7 H 3.264376 2.185863 1.084153 2.262503 4.282756 8 H 2.163387 3.190091 2.241624 1.085002 2.558956 9 C 1.493004 2.738742 2.880178 2.520246 2.166059 10 C 3.658496 1.458263 2.458410 3.591108 4.598057 11 O 2.441184 3.157960 3.097994 3.068984 3.234989 12 O 2.337709 3.562081 4.044602 3.610152 2.460433 13 O 4.587500 2.401752 2.976462 4.314871 5.603283 14 O 3.952919 2.305363 3.520085 4.318087 4.700672 15 C 3.693359 4.606031 5.145632 4.896633 3.854464 16 H 4.300368 5.394081 5.993403 5.598866 4.200462 17 H 4.161488 4.446915 5.174517 5.225995 4.509294 18 H 3.959686 5.067141 5.367574 5.079422 4.178634 19 C 5.297334 3.653653 4.772608 5.678099 6.045535 20 H 5.692873 4.301936 5.517421 6.253571 6.285967 21 H 5.977334 3.972689 5.061858 6.151891 6.783388 22 H 5.423479 4.034924 4.946999 5.834807 6.224365 6 7 8 9 10 6 H 0.000000 7 H 3.154810 0.000000 8 H 3.328665 2.792465 0.000000 9 C 2.794955 3.634858 3.486723 0.000000 10 C 2.155438 2.836880 4.558239 3.306855 0.000000 11 O 3.567949 3.522440 4.025787 1.211573 3.365703 12 O 3.246959 4.899693 4.500484 1.377678 3.974426 13 O 3.276996 2.906875 5.212758 4.172412 1.203924 14 O 2.410797 4.096996 5.342374 3.317709 1.386858 15 C 4.423095 5.860231 5.825899 2.412953 4.617993 16 H 5.026386 6.789832 6.452818 3.244138 5.486067 17 H 4.340150 5.826904 6.241527 2.815073 4.130610 18 H 5.067010 5.944174 5.965702 2.605421 5.077531 19 C 3.852689 5.156981 6.718880 4.434799 2.399278 20 H 4.239429 6.036154 7.289046 4.812769 3.250823 21 H 4.271536 5.307456 7.139340 5.269171 2.606242 22 H 4.403358 5.207154 6.903411 4.345840 2.762720 11 12 13 14 15 11 O 0.000000 12 O 2.258105 0.000000 13 O 3.922635 4.968108 0.000000 14 O 3.538657 3.486553 2.278411 0.000000 15 C 2.675986 1.454661 5.448749 3.897585 0.000000 16 H 3.695167 2.001159 6.394295 4.632229 1.094880 17 H 2.900629 2.078694 4.876915 3.232154 1.094247 18 H 2.466670 2.104531 5.757878 4.564294 1.095464 19 C 4.394179 4.472519 2.681541 1.452288 4.448866 20 H 4.936380 4.530694 3.721759 2.003495 4.376346 21 H 5.193728 5.445192 2.534728 2.097887 5.520762 22 H 4.028416 4.466205 2.811425 2.082913 4.199625 16 17 18 19 20 16 H 0.000000 17 H 1.815604 0.000000 18 H 1.817115 1.803522 0.000000 19 C 5.153434 3.513854 5.050954 0.000000 20 H 4.874782 3.397848 5.126633 1.094301 0.000000 21 H 6.237396 4.603468 6.093476 1.095636 1.814839 22 H 5.010975 3.225934 4.596394 1.094736 1.817065 21 22 21 H 0.000000 22 H 1.800368 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1187216 0.8570591 0.5617818 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0568296502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000249 -0.000061 0.000155 Rot= 1.000000 0.000003 -0.000035 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.184095650292 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.95D-04 Max=6.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.39D-04 Max=1.38D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.46D-05 Max=5.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.56D-06 Max=4.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.25D-06 Max=1.04D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.18D-07 Max=2.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.13D-08 Max=2.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=3.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022532858 0.004262157 0.009812918 2 6 0.007915970 0.000321809 0.000081467 3 6 -0.001245044 -0.007658240 -0.000724934 4 6 -0.001184692 -0.002480697 -0.009341558 5 1 -0.003419007 0.000792043 0.002815620 6 1 0.000301686 -0.000540638 0.000311712 7 1 -0.000981264 -0.001033359 0.000635503 8 1 0.001151670 0.000244296 -0.001930757 9 6 -0.007460046 0.001498323 -0.000581494 10 6 0.009014065 0.002191744 0.000496869 11 8 0.002652084 0.001449674 -0.003985108 12 8 0.000068714 0.000839513 -0.002376337 13 8 0.009696076 -0.002478220 0.004393137 14 8 0.004559514 0.002903482 0.000838203 15 6 0.001219988 0.000851363 -0.000562295 16 1 0.000122983 0.000017426 -0.000015042 17 1 0.000115538 0.000130691 -0.000025958 18 1 0.000106072 0.000112640 -0.000049128 19 6 0.000039022 -0.000988637 0.000156487 20 1 -0.000167201 -0.000039671 -0.000006237 21 1 0.000118022 -0.000345740 0.000056115 22 1 -0.000091291 -0.000049960 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.022532858 RMS 0.004260199 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= -0.0000006512 Current lowest Hessian eigenvalue = 0.0000027469 Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000155 at pt 28 Maximum DWI gradient std dev = 0.001939013 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 2.98004 # 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 -1.865705 1.065625 -0.529459 2 6 0 0.662515 1.279455 -0.604532 3 6 0 0.055150 2.234006 0.139134 4 6 0 -1.349894 2.290397 -0.264281 5 1 0 -2.730805 0.932492 -1.186577 6 1 0 0.292800 0.952264 -1.587513 7 1 0 0.471839 2.759849 0.991034 8 1 0 -1.857774 3.226643 -0.472697 9 6 0 -1.515159 -0.175392 0.223416 10 6 0 1.731446 0.447505 -0.064450 11 8 0 -1.215681 -0.290415 1.391746 12 8 0 -1.825017 -1.274427 -0.546951 13 8 0 2.531995 0.712003 0.794914 14 8 0 1.631652 -0.809129 -0.643174 15 6 0 -1.764127 -2.572443 0.107508 16 1 0 -2.331423 -3.210230 -0.578185 17 1 0 -0.715193 -2.875792 0.178565 18 1 0 -2.224468 -2.522230 1.100272 19 6 0 2.603665 -1.784346 -0.182027 20 1 0 2.491500 -2.600097 -0.902745 21 1 0 3.610209 -1.352252 -0.206531 22 1 0 2.342224 -2.092232 0.835487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.538357 0.000000 3 C 2.345595 1.353920 0.000000 4 C 1.355156 2.277622 1.462898 0.000000 5 H 1.094497 3.460315 3.348580 2.145099 0.000000 6 H 2.406548 1.099997 2.163481 2.497997 3.050136 7 H 3.262883 2.184892 1.084377 2.261616 4.282306 8 H 2.161778 3.187598 2.240300 1.085328 2.556352 9 C 1.493261 2.746697 2.877181 2.518983 2.166398 10 C 3.679376 1.458232 2.458252 3.595947 4.626668 11 O 2.439756 3.158677 3.091400 3.069369 3.230921 12 O 2.340471 3.565591 4.039163 3.607439 2.469831 13 O 4.606385 2.403208 2.980152 4.322301 5.627787 14 O 3.969779 2.302803 3.515400 4.317434 4.728590 15 C 3.694806 4.607897 5.139331 4.894592 3.859235 16 H 4.301419 5.396446 5.987486 5.596323 4.206161 17 H 4.166503 4.447179 5.167690 5.223836 4.519882 18 H 3.956949 5.068909 5.361178 5.078215 4.173866 19 C 5.312092 3.651500 4.769196 5.678109 6.070165 20 H 5.706321 4.299423 5.512700 6.251469 6.311277 21 H 5.994668 3.971547 5.061539 6.154254 6.810947 22 H 5.435238 4.032785 4.942869 5.835123 6.242861 6 7 8 9 10 6 H 0.000000 7 H 3.154096 0.000000 8 H 3.322738 2.790609 0.000000 9 C 2.796388 3.626711 3.489384 0.000000 10 C 2.155041 2.836827 4.557716 3.318330 0.000000 11 O 3.563109 3.508904 4.032137 1.211574 3.369064 12 O 3.244390 4.890432 4.501802 1.377445 3.980739 13 O 3.278365 2.911422 5.215393 4.182528 1.203888 14 O 2.405578 4.093092 5.337848 3.324910 1.387087 15 C 4.419005 5.849230 5.828791 2.412732 4.622628 16 H 5.023111 6.779569 6.455138 3.243315 5.490888 17 H 4.334639 5.816322 6.242544 2.816757 4.133934 18 H 5.062898 5.931472 5.971452 2.603775 5.081846 19 C 3.847664 5.154654 6.715574 4.440477 2.399114 20 H 4.233492 6.032781 7.283682 4.816716 3.250892 21 H 4.268852 5.309698 7.136943 5.276291 2.605583 22 H 4.397729 5.202425 6.902301 4.350668 2.762825 11 12 13 14 15 11 O 0.000000 12 O 2.257901 0.000000 13 O 3.925064 4.972933 0.000000 14 O 3.537975 3.489172 2.278718 0.000000 15 C 2.675390 1.454947 5.451310 3.899246 0.000000 16 H 3.694702 2.001189 6.397042 4.634164 1.094884 17 H 2.899391 2.079051 4.878155 3.233270 1.094227 18 H 2.466496 2.104738 5.759987 4.565521 1.095452 19 C 4.392721 4.472853 2.681661 1.452072 4.447757 20 H 4.933813 4.529493 3.722054 2.003567 4.373985 21 H 5.193380 5.446432 2.535070 2.097695 5.520052 22 H 4.026743 4.466076 2.810942 2.082715 4.197937 16 17 18 19 20 16 H 0.000000 17 H 1.815686 0.000000 18 H 1.817141 1.803458 0.000000 19 C 5.152202 3.512279 5.049716 0.000000 20 H 4.872185 3.395309 5.124304 1.094287 0.000000 21 H 6.236441 4.602019 6.092621 1.095644 1.814756 22 H 5.009128 3.223866 4.594528 1.094752 1.817047 21 22 21 H 0.000000 22 H 1.800322 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1200287 0.8546006 0.5609023 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9330833699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000234 -0.000058 0.000148 Rot= 1.000000 0.000002 -0.000035 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185985583156 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.90D-04 Max=6.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.36D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.35D-05 Max=5.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.38D-06 Max=4.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.15D-07 Max=2.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 22 RMS=3.04D-08 Max=2.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=3.14D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021192720 0.004116654 0.009545976 2 6 0.007252991 -0.000042759 0.000032692 3 6 -0.001517126 -0.007339517 -0.000993553 4 6 -0.001240978 -0.002372036 -0.008845644 5 1 -0.003168476 0.000786496 0.002689612 6 1 0.000371570 -0.000468484 0.000231734 7 1 -0.000948756 -0.000980997 0.000556605 8 1 0.001055020 0.000194284 -0.001796910 9 6 -0.007614444 0.001511203 -0.000367379 10 6 0.008577077 0.002054245 0.000712571 11 8 0.002549161 0.001368276 -0.003830504 12 8 -0.000176620 0.000979975 -0.002356831 13 8 0.009622644 -0.002370699 0.004117209 14 8 0.004799320 0.002890098 0.000821003 15 6 0.001282302 0.000925969 -0.000631181 16 1 0.000136037 0.000016095 -0.000019578 17 1 0.000126217 0.000154043 -0.000036881 18 1 0.000115003 0.000106919 -0.000052592 19 6 0.000107310 -0.001067909 0.000171888 20 1 -0.000171567 -0.000043216 -0.000007172 21 1 0.000126596 -0.000362213 0.000058309 22 1 -0.000090559 -0.000056427 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.021192720 RMS 0.004077114 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 = 0.000000122 at pt 28 Maximum DWI gradient std dev = 0.001968210 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 3.15534 # 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 -1.881165 1.068648 -0.522360 2 6 0 0.667751 1.279303 -0.604521 3 6 0 0.053926 2.228583 0.138284 4 6 0 -1.350836 2.288659 -0.270747 5 1 0 -2.758668 0.939412 -1.163413 6 1 0 0.296356 0.948309 -1.585736 7 1 0 0.463520 2.751331 0.995806 8 1 0 -1.848868 3.228464 -0.488305 9 6 0 -1.520927 -0.174256 0.223211 10 6 0 1.737743 0.449002 -0.063839 11 8 0 -1.214274 -0.289667 1.389635 12 8 0 -1.825191 -1.273830 -0.548273 13 8 0 2.537408 0.710698 0.797164 14 8 0 1.634429 -0.807504 -0.642716 15 6 0 -1.763138 -2.571715 0.107005 16 1 0 -2.330142 -3.210089 -0.578385 17 1 0 -0.714012 -2.874300 0.178181 18 1 0 -2.223396 -2.521301 1.099784 19 6 0 2.603773 -1.785180 -0.181890 20 1 0 2.489947 -2.600505 -0.902815 21 1 0 3.611393 -1.355566 -0.205997 22 1 0 2.341418 -2.092769 0.835496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558925 0.000000 3 C 2.350846 1.352654 0.000000 4 C 1.353878 2.281425 1.464334 0.000000 5 H 1.094378 3.488300 3.356645 2.144600 0.000000 6 H 2.426283 1.100124 2.161046 2.497794 3.084090 7 H 3.260950 2.183947 1.084609 2.260555 4.281095 8 H 2.160326 3.185295 2.238973 1.085634 2.554068 9 C 1.493471 2.754684 2.874197 2.517712 2.166791 10 C 3.700094 1.458293 2.458252 3.600898 4.654812 11 O 2.438336 3.159168 3.084768 3.069736 3.227048 12 O 2.343290 3.568811 4.033527 3.604630 2.479560 13 O 4.625263 2.404922 2.984255 4.329993 5.651955 14 O 3.986706 2.300149 3.510808 4.316989 4.756274 15 C 3.696251 4.609320 5.132793 4.892435 3.864331 16 H 4.302593 5.398397 5.981351 5.593739 4.212393 17 H 4.171311 4.446831 5.160498 5.221420 4.530441 18 H 3.954264 5.070304 5.354632 5.076951 4.169546 19 C 5.326811 3.649363 4.765976 5.678291 6.094470 20 H 5.719619 4.296776 5.508010 6.249404 6.336157 21 H 6.012078 3.970690 5.061642 6.156970 6.838219 22 H 5.446882 4.030592 4.938907 5.835530 6.261041 6 7 8 9 10 6 H 0.000000 7 H 3.153282 0.000000 8 H 3.317446 2.788795 0.000000 9 C 2.799100 3.618562 3.491747 0.000000 10 C 2.154779 2.836760 4.557341 3.330132 0.000000 11 O 3.559132 3.495392 4.038144 1.211569 3.372332 12 O 3.242714 4.881014 4.502756 1.377254 3.987145 13 O 3.279784 2.916274 5.218332 4.193168 1.203859 14 O 2.400542 4.089143 5.333501 3.332732 1.387292 15 C 4.415593 5.838047 5.831279 2.412464 4.627103 16 H 5.020511 6.769133 6.457144 3.242479 5.495579 17 H 4.329502 5.805413 6.243062 2.818400 4.136908 18 H 5.059582 5.918698 5.976796 2.602012 5.085994 19 C 3.842775 5.152435 6.712416 4.446610 2.399065 20 H 4.227565 6.029371 7.278324 4.820968 3.251028 21 H 4.266261 5.312253 7.134947 5.283978 2.605233 22 H 4.392356 5.197836 6.901192 4.355834 2.762937 11 12 13 14 15 11 O 0.000000 12 O 2.257716 0.000000 13 O 3.927706 4.978034 0.000000 14 O 3.537473 3.492184 2.278939 0.000000 15 C 2.674722 1.455247 5.453921 3.901024 0.000000 16 H 3.694203 2.001245 6.399825 4.636203 1.094886 17 H 2.897967 2.079413 4.879250 3.234299 1.094208 18 H 2.466279 2.104956 5.762175 4.566861 1.095440 19 C 4.391325 4.473415 2.681857 1.451840 4.446573 20 H 4.931182 4.528375 3.722398 2.003601 4.371418 21 H 5.193192 5.447961 2.535591 2.097494 5.519291 22 H 4.025070 4.466106 2.810571 2.082510 4.196125 16 17 18 19 20 16 H 0.000000 17 H 1.815771 0.000000 18 H 1.817162 1.803387 0.000000 19 C 5.150834 3.510489 5.048379 0.000000 20 H 4.869302 3.392472 5.121746 1.094277 0.000000 21 H 6.235364 4.600355 6.091697 1.095649 1.814681 22 H 5.007089 3.221568 4.592495 1.094767 1.817025 21 22 21 H 0.000000 22 H 1.800281 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1213788 0.8520823 0.5600049 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.8067478242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000219 -0.000057 0.000140 Rot= 1.000000 0.000002 -0.000034 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187782835768 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.87D-04 Max=6.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.33D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.25D-05 Max=4.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.22D-06 Max=4.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.12D-07 Max=2.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 22 RMS=2.96D-08 Max=2.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.91D-09 Max=2.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019867740 0.003960368 0.009230968 2 6 0.006641263 -0.000357527 -0.000005757 3 6 -0.001739958 -0.007024005 -0.001237877 4 6 -0.001315612 -0.002278504 -0.008332381 5 1 -0.002922830 0.000774089 0.002552944 6 1 0.000424574 -0.000411426 0.000164911 7 1 -0.000913938 -0.000929910 0.000483348 8 1 0.000959059 0.000148599 -0.001666012 9 6 -0.007678038 0.001514994 -0.000166676 10 6 0.008127953 0.001912357 0.000906309 11 8 0.002415143 0.001280504 -0.003655942 12 8 -0.000441009 0.001129867 -0.002309418 13 8 0.009501847 -0.002238949 0.003830606 14 8 0.005009610 0.002850144 0.000794940 15 6 0.001339827 0.001002838 -0.000703591 16 1 0.000149079 0.000015426 -0.000025142 17 1 0.000136640 0.000178034 -0.000048761 18 1 0.000123577 0.000099868 -0.000056215 19 6 0.000178940 -0.001141542 0.000190153 20 1 -0.000173943 -0.000046633 -0.000007628 21 1 0.000134428 -0.000376104 0.000060457 22 1 -0.000088873 -0.000062487 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.019867740 RMS 0.003892599 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 = 0.000000095 at pt 28 Maximum DWI gradient std dev = 0.001998367 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 3.33064 # 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 -1.896419 1.071702 -0.515144 2 6 0 0.672803 1.278910 -0.604538 3 6 0 0.052477 2.223117 0.137206 4 6 0 -1.351892 2.286898 -0.277151 5 1 0 -2.785747 0.946561 -1.140308 6 1 0 0.300539 0.944623 -1.584432 7 1 0 0.455088 2.742829 1.000166 8 1 0 -1.840368 3.229959 -0.503535 9 6 0 -1.527025 -0.173058 0.223146 10 6 0 1.744022 0.450465 -0.063051 11 8 0 -1.212879 -0.288931 1.387519 12 8 0 -1.825538 -1.273110 -0.549629 13 8 0 2.543029 0.709408 0.799362 14 8 0 1.637471 -0.805822 -0.642252 15 6 0 -1.762052 -2.570886 0.106415 16 1 0 -2.328670 -3.209945 -0.578655 17 1 0 -0.712668 -2.872499 0.177659 18 1 0 -2.222188 -2.520395 1.099234 19 6 0 2.603945 -1.786115 -0.181731 20 1 0 2.488297 -2.600969 -0.902891 21 1 0 3.612713 -1.359177 -0.205415 22 1 0 2.340588 -2.093389 0.835508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.579114 0.000000 3 C 2.355740 1.351487 0.000000 4 C 1.352721 2.285304 1.465609 0.000000 5 H 1.094255 3.515548 3.364097 2.144174 0.000000 6 H 2.446661 1.100237 2.158731 2.498242 3.118078 7 H 3.258592 2.183011 1.084849 2.259334 4.279161 8 H 2.159016 3.183210 2.237664 1.085920 2.552083 9 C 1.493637 2.762701 2.871213 2.516417 2.167242 10 C 3.720636 1.458436 2.458398 3.605968 4.682456 11 O 2.436940 3.159465 3.078116 3.070073 3.223394 12 O 2.346136 3.571768 4.027689 3.601700 2.489547 13 O 4.644124 2.406867 2.988748 4.337945 5.675775 14 O 4.003703 2.297415 3.506314 4.316771 4.783698 15 C 3.697680 4.610304 5.126005 4.890136 3.869717 16 H 4.303878 5.399938 5.974987 5.591090 4.219113 17 H 4.175878 4.445847 5.152900 5.218701 4.540915 18 H 3.951645 5.071344 5.347944 5.075620 4.165685 19 C 5.341494 3.647253 4.762946 5.678661 6.118428 20 H 5.732764 4.294006 5.503346 6.247387 6.360572 21 H 6.029564 3.970122 5.062164 6.160058 6.865183 22 H 5.458414 4.028354 4.935109 5.836038 6.278890 6 7 8 9 10 6 H 0.000000 7 H 3.152393 0.000000 8 H 3.312790 2.787029 0.000000 9 C 2.802952 3.610392 3.493819 0.000000 10 C 2.154631 2.836673 4.557133 3.342220 0.000000 11 O 3.555923 3.481915 4.043813 1.211560 3.375519 12 O 3.241814 4.871436 4.503329 1.377101 3.993648 13 O 3.281244 2.921407 5.221579 4.204297 1.203836 14 O 2.395652 4.085156 5.329366 3.341159 1.387474 15 C 4.412715 5.826669 5.833351 2.412146 4.631397 16 H 5.018442 6.758513 6.458827 3.241636 5.500115 17 H 4.324577 5.794142 6.243054 2.819970 4.139488 18 H 5.056932 5.905857 5.981741 2.600149 5.089964 19 C 3.837992 5.150321 6.709432 4.453178 2.399134 20 H 4.221611 6.025922 7.273001 4.825507 3.251234 21 H 4.263763 5.315118 7.133382 5.292206 2.605202 22 H 4.387189 5.193383 6.900106 4.361317 2.763059 11 12 13 14 15 11 O 0.000000 12 O 2.257543 0.000000 13 O 3.930580 4.983426 0.000000 14 O 3.537181 3.495622 2.279081 0.000000 15 C 2.673974 1.455558 5.456577 3.902911 0.000000 16 H 3.693663 2.001328 6.402633 4.638332 1.094885 17 H 2.896342 2.079777 4.880178 3.235207 1.094190 18 H 2.466018 2.105184 5.764447 4.568315 1.095428 19 C 4.390017 4.474242 2.682143 1.451594 4.445314 20 H 4.928509 4.527380 3.722802 2.003594 4.368646 21 H 5.193189 5.449813 2.536305 2.097286 5.518476 22 H 4.023421 4.466326 2.810331 2.082301 4.194190 16 17 18 19 20 16 H 0.000000 17 H 1.815858 0.000000 18 H 1.817175 1.803310 0.000000 19 C 5.149323 3.508463 5.046939 0.000000 20 H 4.866122 3.389321 5.118951 1.094272 0.000000 21 H 6.234154 4.598457 6.090698 1.095651 1.814616 22 H 5.004849 3.219029 4.590295 1.094782 1.816999 21 22 21 H 0.000000 22 H 1.800247 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1227765 0.8495025 0.5590901 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6780424175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000205 -0.000056 0.000132 Rot= 1.000000 0.000001 -0.000032 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189487879382 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.83D-04 Max=6.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.15D-05 Max=4.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.05D-06 Max=4.05D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.18D-06 Max=1.01D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.09D-07 Max=2.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.89D-08 Max=2.62D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=2.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018570776 0.003793003 0.008874881 2 6 0.006077881 -0.000626724 -0.000035255 3 6 -0.001917549 -0.006713098 -0.001453425 4 6 -0.001400212 -0.002197619 -0.007810024 5 1 -0.002685250 0.000755349 0.002408967 6 1 0.000463013 -0.000366860 0.000110065 7 1 -0.000877165 -0.000879922 0.000415733 8 1 0.000865401 0.000107398 -0.001538900 9 6 -0.007659016 0.001510652 0.000018989 10 6 0.007676602 0.001768823 0.001073971 11 8 0.002254209 0.001188784 -0.003464722 12 8 -0.000720967 0.001285470 -0.002236084 13 8 0.009338151 -0.002085904 0.003539224 14 8 0.005188779 0.002784903 0.000761577 15 6 0.001392299 0.001080216 -0.000779113 16 1 0.000161962 0.000015419 -0.000031746 17 1 0.000146675 0.000202259 -0.000061453 18 1 0.000131706 0.000091542 -0.000060011 19 6 0.000253250 -0.001208514 0.000211017 20 1 -0.000174166 -0.000049945 -0.000007522 21 1 0.000141447 -0.000387242 0.000062587 22 1 -0.000086275 -0.000067989 0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.018570776 RMS 0.003708259 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 = 0.000000074 at pt 27 Maximum DWI gradient std dev = 0.002028023 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 3.50594 # 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 -1.911461 1.074781 -0.507836 2 6 0 0.677687 1.278285 -0.604578 3 6 0 0.050812 2.217602 0.135900 4 6 0 -1.353079 2.285105 -0.283476 5 1 0 -2.812020 0.953900 -1.117344 6 1 0 0.305281 0.941124 -1.583545 7 1 0 0.446554 2.734341 1.004122 8 1 0 -1.832297 3.231137 -0.518374 9 6 0 -1.533420 -0.171798 0.223226 10 6 0 1.750278 0.451891 -0.062090 11 8 0 -1.211514 -0.288213 1.385411 12 8 0 -1.826084 -1.272250 -0.551009 13 8 0 2.548852 0.708148 0.801500 14 8 0 1.640789 -0.804094 -0.641785 15 6 0 -1.760862 -2.569946 0.105728 16 1 0 -2.326987 -3.209789 -0.579010 17 1 0 -0.711151 -2.870355 0.176977 18 1 0 -2.220833 -2.519527 1.098614 19 6 0 2.604189 -1.787156 -0.181543 20 1 0 2.486563 -2.601492 -0.902968 21 1 0 3.614176 -1.363089 -0.204778 22 1 0 2.339742 -2.094097 0.835528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.598935 0.000000 3 C 2.360287 1.350406 0.000000 4 C 1.351671 2.289280 1.466746 0.000000 5 H 1.094129 3.542063 3.370960 2.143817 0.000000 6 H 2.467582 1.100336 2.156535 2.499324 3.151995 7 H 3.255825 2.182072 1.085099 2.257964 4.276552 8 H 2.157835 3.181365 2.236387 1.086188 2.550378 9 C 1.493762 2.770739 2.868214 2.515083 2.167751 10 C 3.740992 1.458654 2.458683 3.611165 4.709580 11 O 2.435582 3.159597 3.071458 3.070373 3.219976 12 O 2.348980 3.574489 4.021648 3.598622 2.499710 13 O 4.662958 2.409018 2.993606 4.346151 5.699237 14 O 4.020770 2.294613 3.501923 4.316802 4.810843 15 C 3.699078 4.610850 5.118955 4.887667 3.875350 16 H 4.305260 5.401067 5.968383 5.588354 4.226271 17 H 4.180168 4.444199 5.144860 5.215635 4.551247 18 H 3.949106 5.072047 5.341122 5.074215 4.162291 19 C 5.356142 3.645175 4.760105 5.679232 6.142023 20 H 5.745757 4.291123 5.498709 6.245434 6.384493 21 H 6.047125 3.969844 5.063099 6.163532 6.891822 22 H 5.469839 4.026076 4.931473 5.836651 6.296399 6 7 8 9 10 6 H 0.000000 7 H 3.151445 0.000000 8 H 3.308774 2.785312 0.000000 9 C 2.807817 3.602185 3.495606 0.000000 10 C 2.154575 2.836562 4.557110 3.354559 0.000000 11 O 3.553398 3.468487 4.049147 1.211548 3.378643 12 O 3.241585 4.861696 4.503509 1.376985 4.000259 13 O 3.282732 2.926802 5.225132 4.215880 1.203817 14 O 2.390874 4.081143 5.325471 3.350170 1.387636 15 C 4.410239 5.815089 5.834996 2.411774 4.635490 16 H 5.016772 6.747705 6.460179 3.240790 5.504471 17 H 4.319715 5.782479 6.242490 2.821431 4.141630 18 H 5.054833 5.892963 5.986297 2.598206 5.093749 19 C 3.833289 5.148313 6.706648 4.460160 2.399326 20 H 4.215603 6.022436 7.267738 4.830319 3.251513 21 H 4.261359 5.318289 7.132273 5.300953 2.605499 22 H 4.382181 5.189065 6.899063 4.367096 2.763193 11 12 13 14 15 11 O 0.000000 12 O 2.257376 0.000000 13 O 3.933705 4.989120 0.000000 14 O 3.537130 3.499517 2.279150 0.000000 15 C 2.673140 1.455875 5.459270 3.904899 0.000000 16 H 3.693080 2.001436 6.405454 4.640534 1.094880 17 H 2.894501 2.080139 4.880914 3.235958 1.094174 18 H 2.465713 2.105417 5.766806 4.569882 1.095416 19 C 4.388823 4.475373 2.682532 1.451336 4.443980 20 H 4.925821 4.526553 3.723279 2.003545 4.365671 21 H 5.193394 5.452023 2.537229 2.097071 5.517604 22 H 4.021816 4.466768 2.810242 2.082089 4.192135 16 17 18 19 20 16 H 0.000000 17 H 1.815946 0.000000 18 H 1.817183 1.803229 0.000000 19 C 5.147656 3.506185 5.045395 0.000000 20 H 4.862637 3.385844 5.115918 1.094272 0.000000 21 H 6.232798 4.596307 6.089623 1.095649 1.814559 22 H 5.002404 3.216241 4.587924 1.094796 1.816968 21 22 21 H 0.000000 22 H 1.800220 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1242263 0.8468596 0.5581580 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5471483659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000190 -0.000057 0.000123 Rot= 1.000000 0.000000 -0.000031 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191101899657 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.79D-04 Max=6.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.29D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.06D-05 Max=4.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.90D-06 Max=3.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.16D-06 Max=9.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.07D-07 Max=2.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.83D-08 Max=2.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=2.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017311078 0.003615071 0.008484738 2 6 0.005559154 -0.000854738 -0.000056862 3 6 -0.002053706 -0.006407910 -0.001637224 4 6 -0.001487327 -0.002126970 -0.007285830 5 1 -0.002458007 0.000730963 0.002260650 6 1 0.000488988 -0.000332343 0.000065846 7 1 -0.000838747 -0.000830943 0.000353715 8 1 0.000775323 0.000070719 -0.001416207 9 6 -0.007566782 0.001499121 0.000188589 10 6 0.007230753 0.001626055 0.001212663 11 8 0.002070824 0.001095426 -0.003259824 12 8 -0.001012795 0.001442826 -0.002139407 13 8 0.009135660 -0.001914710 0.003247711 14 8 0.005335913 0.002696279 0.000722570 15 6 0.001439459 0.001156142 -0.000857224 16 1 0.000174549 0.000016024 -0.000039366 17 1 0.000156193 0.000226309 -0.000074797 18 1 0.000139318 0.000081999 -0.000063986 19 6 0.000329645 -0.001267856 0.000234236 20 1 -0.000172147 -0.000053150 -0.000006799 21 1 0.000147618 -0.000395508 0.000064728 22 1 -0.000082808 -0.000072805 0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.017311078 RMS 0.003525409 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 = 0.000000056 at pt 27 Maximum DWI gradient std dev = 0.002056312 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 3.68124 # 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 -1.926286 1.077875 -0.500461 2 6 0 0.682414 1.277437 -0.604638 3 6 0 0.048945 2.212035 0.134369 4 6 0 -1.354410 2.283268 -0.289708 5 1 0 -2.837478 0.961388 -1.094594 6 1 0 0.310519 0.937743 -1.583024 7 1 0 0.437931 2.725867 1.007680 8 1 0 -1.824673 3.232005 -0.532807 9 6 0 -1.540079 -0.170477 0.223453 10 6 0 1.756510 0.453274 -0.060962 11 8 0 -1.210197 -0.287515 1.383320 12 8 0 -1.826861 -1.271235 -0.552397 13 8 0 2.554868 0.706933 0.803570 14 8 0 1.644387 -0.802331 -0.641318 15 6 0 -1.759564 -2.568885 0.104930 16 1 0 -2.325075 -3.209615 -0.579473 17 1 0 -0.709445 -2.867833 0.176111 18 1 0 -2.219321 -2.518716 1.097915 19 6 0 2.604517 -1.788308 -0.181323 20 1 0 2.484760 -2.602081 -0.903039 21 1 0 3.615788 -1.367300 -0.204081 22 1 0 2.338887 -2.094893 0.835560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.618395 0.000000 3 C 2.364501 1.349403 0.000000 4 C 1.350715 2.293366 1.467761 0.000000 5 H 1.093999 3.567854 3.377263 2.143525 0.000000 6 H 2.488950 1.100426 2.154455 2.501018 3.185751 7 H 3.252674 2.181121 1.085359 2.256456 4.273317 8 H 2.156768 3.179777 2.235153 1.086438 2.548936 9 C 1.493851 2.778788 2.865187 2.513697 2.168319 10 C 3.761153 1.458941 2.459099 3.616493 4.736169 11 O 2.434277 3.159593 3.064811 3.070626 3.216809 12 O 2.351787 3.576998 4.015403 3.595373 2.509967 13 O 4.681755 2.411349 2.998801 4.354600 5.722339 14 O 4.037910 2.291761 3.497645 4.317098 4.837693 15 C 3.700426 4.610958 5.111630 4.885006 3.881184 16 H 4.306721 5.401783 5.961529 5.585510 4.233814 17 H 4.184145 4.441858 5.136337 5.212179 4.561376 18 H 3.946662 5.072428 5.334178 5.072733 4.159367 19 C 5.370756 3.643139 4.757451 5.680015 6.165241 20 H 5.758600 4.288141 5.494099 6.243560 6.407903 21 H 6.064759 3.969856 5.064440 6.167402 6.918124 22 H 5.481159 4.023764 4.927994 5.837376 6.313565 6 7 8 9 10 6 H 0.000000 7 H 3.150454 0.000000 8 H 3.305395 2.783641 0.000000 9 C 2.813578 3.593932 3.497114 0.000000 10 C 2.154593 2.836427 4.557286 3.367114 0.000000 11 O 3.551483 3.455127 4.054151 1.211533 3.381726 12 O 3.241939 4.851798 4.503283 1.376901 4.006992 13 O 3.284236 2.932435 5.228984 4.227881 1.203800 14 O 2.386183 4.077120 5.321844 3.359746 1.387778 15 C 4.408046 5.803304 5.836204 2.411345 4.639369 16 H 5.015382 6.736706 6.461196 3.239949 5.508625 17 H 4.314777 5.770395 6.241340 2.822751 4.143295 18 H 5.053180 5.880032 5.990475 2.596205 5.097347 19 C 3.828648 5.146415 6.704089 4.467538 2.399644 20 H 4.209520 6.018919 7.262565 4.835392 3.251867 21 H 4.259050 5.321762 7.131640 5.310192 2.606125 22 H 4.377295 5.184880 6.898080 4.373149 2.763344 11 12 13 14 15 11 O 0.000000 12 O 2.257207 0.000000 13 O 3.937099 4.995132 0.000000 14 O 3.537350 3.503903 2.279156 0.000000 15 C 2.672216 1.456195 5.461996 3.906979 0.000000 16 H 3.692449 2.001566 6.408276 4.642787 1.094873 17 H 2.892430 2.080497 4.881434 3.236513 1.094160 18 H 2.465369 2.105650 5.769257 4.571559 1.095405 19 C 4.387771 4.476848 2.683040 1.451067 4.442572 20 H 4.923146 4.525945 3.723842 2.003454 4.362498 21 H 5.193834 5.454629 2.538376 2.096852 5.516675 22 H 4.020280 4.467470 2.810320 2.081878 4.189962 16 17 18 19 20 16 H 0.000000 17 H 1.816035 0.000000 18 H 1.817184 1.803144 0.000000 19 C 5.145825 3.503638 5.043744 0.000000 20 H 4.858838 3.382032 5.112646 1.094277 0.000000 21 H 6.231284 4.593886 6.088468 1.095643 1.814511 22 H 4.999747 3.213197 4.585380 1.094809 1.816933 21 22 21 H 0.000000 22 H 1.800201 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1257325 0.8441518 0.5572087 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4142143057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000175 -0.000058 0.000114 Rot= 1.000000 0.000000 -0.000030 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192626660916 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.76D-04 Max=6.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.27D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.98D-05 Max=4.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.75D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.14D-06 Max=9.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.05D-07 Max=1.96D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.78D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.70D-09 Max=2.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016095161 0.003427894 0.008067505 2 6 0.005081189 -0.001045880 -0.000071492 3 6 -0.002151942 -0.006109348 -0.001787595 4 6 -0.001570551 -0.002064245 -0.006766100 5 1 -0.002242616 0.000701747 0.002110565 6 1 0.000504356 -0.000305710 0.000030881 7 1 -0.000798968 -0.000782981 0.000297235 8 1 0.000689824 0.000038498 -0.001298439 9 6 -0.007411441 0.001481202 0.000341692 10 6 0.006796115 0.001486105 0.001320691 11 8 0.001869548 0.001002565 -0.003044029 12 8 -0.001312624 0.001597879 -0.002022411 13 8 0.008898215 -0.001728638 0.002959594 14 8 0.005450728 0.002586660 0.000679557 15 6 0.001481073 0.001228527 -0.000937295 16 1 0.000186710 0.000017154 -0.000047937 17 1 0.000165068 0.000249793 -0.000088617 18 1 0.000146350 0.000071309 -0.000068137 19 6 0.000407591 -0.001318642 0.000259595 20 1 -0.000167872 -0.000056220 -0.000005436 21 1 0.000152930 -0.000400841 0.000066907 22 1 -0.000078523 -0.000076829 0.000003266 ------------------------------------------------------------------- Cartesian Forces: Max 0.016095161 RMS 0.003345160 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 = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002082961 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 3.85654 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940886 1.080974 -0.493044 2 6 0 0.686995 1.276371 -0.604712 3 6 0 0.046888 2.206409 0.132621 4 6 0 -1.355895 2.281378 -0.295831 5 1 0 -2.862115 0.968983 -1.072126 6 1 0 0.316196 0.934422 -1.582819 7 1 0 0.429237 2.717410 1.010846 8 1 0 -1.817508 3.232574 -0.546820 9 6 0 -1.546970 -0.169095 0.223828 10 6 0 1.762716 0.454611 -0.059678 11 8 0 -1.208948 -0.286839 1.381260 12 8 0 -1.827898 -1.270051 -0.553781 13 8 0 2.561069 0.705780 0.805563 14 8 0 1.648273 -0.800545 -0.640854 15 6 0 -1.758150 -2.567694 0.104007 16 1 0 -2.322914 -3.209417 -0.580066 17 1 0 -0.707539 -2.864902 0.175036 18 1 0 -2.217642 -2.517982 1.097126 19 6 0 2.604938 -1.789572 -0.181065 20 1 0 2.482909 -2.602741 -0.903097 21 1 0 3.617555 -1.371809 -0.203317 22 1 0 2.338032 -2.095778 0.835611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637500 0.000000 3 C 2.368397 1.348469 0.000000 4 C 1.349843 2.297574 1.468670 0.000000 5 H 1.093865 3.592930 3.383037 2.143295 0.000000 6 H 2.510678 1.100506 2.152489 2.503301 3.219264 7 H 3.249167 2.180151 1.085629 2.254822 4.269516 8 H 2.155805 3.178461 2.233971 1.086671 2.547743 9 C 1.493904 2.786836 2.862118 2.512245 2.168946 10 C 3.781112 1.459290 2.459642 3.621958 4.762215 11 O 2.433036 3.159480 3.058187 3.070826 3.213900 12 O 2.354523 3.579322 4.008958 3.591932 2.520231 13 O 4.700505 2.413836 3.004304 4.363277 5.745077 14 O 4.055123 2.288874 3.493489 4.317675 4.864240 15 C 3.701708 4.610624 5.104022 4.882129 3.887173 16 H 4.308245 5.402079 5.954415 5.582540 4.241685 17 H 4.187769 4.438792 5.127295 5.208289 4.571245 18 H 3.944328 5.072503 5.327122 5.071173 4.156913 19 C 5.385340 3.641153 4.754985 5.681021 6.188076 20 H 5.771296 4.285073 5.489520 6.241779 6.430790 21 H 6.082463 3.970159 5.066178 6.171672 6.944081 22 H 5.492379 4.021424 4.924668 5.838216 6.330384 6 7 8 9 10 6 H 0.000000 7 H 3.149432 0.000000 8 H 3.302648 2.782010 0.000000 9 C 2.820126 3.585624 3.498348 0.000000 10 C 2.154669 2.836273 4.557673 3.379853 0.000000 11 O 3.550113 3.441855 4.058830 1.211516 3.384795 12 O 3.242801 4.841752 4.502643 1.376844 4.013864 13 O 3.285742 2.938282 5.233121 4.240260 1.203784 14 O 2.381562 4.073103 5.318508 3.369864 1.387904 15 C 4.406031 5.791316 5.836969 2.410857 4.643019 16 H 5.014162 6.725519 6.461872 3.239119 5.512557 17 H 4.309634 5.757867 6.239576 2.823897 4.144444 18 H 5.051884 5.867089 5.994294 2.594170 5.100761 19 C 3.824055 5.144629 6.701772 4.475291 2.400090 20 H 4.203355 6.015376 7.257508 4.840714 3.252297 21 H 4.256842 5.325531 7.131497 5.319896 2.607081 22 H 4.372498 5.180829 6.897171 4.379456 2.763516 11 12 13 14 15 11 O 0.000000 12 O 2.257031 0.000000 13 O 3.940780 5.001475 0.000000 14 O 3.537873 3.508815 2.279108 0.000000 15 C 2.671197 1.456512 5.464747 3.909137 0.000000 16 H 3.691772 2.001717 6.411086 4.645072 1.094862 17 H 2.890119 2.080847 4.881714 3.236835 1.094148 18 H 2.464993 2.105879 5.771805 4.573343 1.095395 19 C 4.386888 4.478711 2.683681 1.450789 4.441090 20 H 4.920517 4.525609 3.724505 2.003322 4.359136 21 H 5.194533 5.457668 2.539760 2.096629 5.515686 22 H 4.018838 4.468468 2.810583 2.081669 4.187679 16 17 18 19 20 16 H 0.000000 17 H 1.816124 0.000000 18 H 1.817179 1.803057 0.000000 19 C 5.143821 3.500807 5.041987 0.000000 20 H 4.854724 3.377878 5.109135 1.094287 0.000000 21 H 6.229600 4.591178 6.087232 1.095634 1.814471 22 H 4.996875 3.209894 4.582665 1.094820 1.816894 21 22 21 H 0.000000 22 H 1.800189 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1272991 0.8413777 0.5562422 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.2793617508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000160 -0.000061 0.000105 Rot= 1.000000 -0.000001 -0.000028 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194064402705 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=6.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.25D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.90D-05 Max=4.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.65D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.12D-06 Max=9.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.02D-07 Max=1.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.73D-08 Max=2.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014927460 0.003233378 0.007630059 2 6 0.004640194 -0.001204221 -0.000080058 3 6 -0.002215475 -0.005818158 -0.001903931 4 6 -0.001644512 -0.002007198 -0.006256217 5 1 -0.002039997 0.000668600 0.001960888 6 1 0.000510727 -0.000285116 0.000003856 7 1 -0.000758102 -0.000736134 0.000246225 8 1 0.000609673 0.000010599 -0.001186031 9 6 -0.007203477 0.001457567 0.000478266 10 6 0.006376635 0.001350609 0.001397483 11 8 0.001654929 0.000912102 -0.002819935 12 8 -0.001616433 0.001746631 -0.001888403 13 8 0.008629504 -0.001530986 0.002677464 14 8 0.005533474 0.002458796 0.000634080 15 6 0.001516917 0.001295264 -0.001018605 16 1 0.000198323 0.000018689 -0.000057367 17 1 0.000173182 0.000272333 -0.000102731 18 1 0.000152755 0.000059552 -0.000072458 19 6 0.000486606 -0.001360000 0.000286905 20 1 -0.000161386 -0.000059107 -0.000003436 21 1 0.000157398 -0.000403220 0.000069150 22 1 -0.000073474 -0.000079981 0.000004797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014927460 RMS 0.003168476 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 = 0.000000031 at pt 26 Maximum DWI gradient std dev = 0.002107453 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 4.03184 # 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 -1.955255 1.084068 -0.485612 2 6 0 0.691437 1.275095 -0.604798 3 6 0 0.044654 2.200721 0.130666 4 6 0 -1.357539 2.279428 -0.301833 5 1 0 -2.885932 0.976643 -1.050004 6 1 0 0.322256 0.931111 -1.582885 7 1 0 0.420489 2.708974 1.013630 8 1 0 -1.810805 3.232855 -0.560397 9 6 0 -1.554061 -0.167653 0.224353 10 6 0 1.768899 0.455899 -0.058253 11 8 0 -1.207785 -0.286189 1.379242 12 8 0 -1.829228 -1.268685 -0.555145 13 8 0 2.567444 0.704708 0.807472 14 8 0 1.652452 -0.798749 -0.640396 15 6 0 -1.756615 -2.566365 0.102946 16 1 0 -2.320485 -3.209187 -0.580813 17 1 0 -0.705420 -2.861526 0.173725 18 1 0 -2.215787 -2.517348 1.096237 19 6 0 2.605465 -1.790951 -0.180762 20 1 0 2.481033 -2.603476 -0.903131 21 1 0 3.619484 -1.376608 -0.202478 22 1 0 2.337189 -2.096751 0.835686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.656252 0.000000 3 C 2.371992 1.347598 0.000000 4 C 1.349046 2.301907 1.469488 0.000000 5 H 1.093727 3.617299 3.388316 2.143128 0.000000 6 H 2.532678 1.100579 2.150635 2.506145 3.252461 7 H 3.245336 2.179159 1.085909 2.253073 4.265206 8 H 2.154935 3.177422 2.232845 1.086889 2.546784 9 C 1.493925 2.794866 2.858997 2.510717 2.169627 10 C 3.800862 1.459698 2.460308 3.627561 4.787713 11 O 2.431871 3.159283 3.051600 3.070966 3.211255 12 O 2.357152 3.581485 4.002318 3.588282 2.530416 13 O 4.719193 2.416454 3.010082 4.372161 5.767450 14 O 4.072408 2.285968 3.489466 4.318547 4.890473 15 C 3.702907 4.609846 5.096122 4.879019 3.893271 16 H 4.309813 5.401947 5.947032 5.579426 4.249828 17 H 4.191005 4.434969 5.117696 5.203924 4.580796 18 H 3.942121 5.072288 5.319972 5.069542 4.154927 19 C 5.399892 3.639224 4.752704 5.682257 6.210524 20 H 5.783852 4.281935 5.484979 6.240108 6.453149 21 H 6.100230 3.970750 5.068302 6.176345 6.969687 22 H 5.503500 4.019060 4.921488 5.839171 6.346856 6 7 8 9 10 6 H 0.000000 7 H 3.148387 0.000000 8 H 3.300524 2.780412 0.000000 9 C 2.827359 3.577260 3.499315 0.000000 10 C 2.154786 2.836105 4.558280 3.392749 0.000000 11 O 3.549231 3.428695 4.063189 1.211498 3.387880 12 O 3.244108 4.831569 4.501581 1.376810 4.020896 13 O 3.287238 2.944316 5.237524 4.252981 1.203769 14 O 2.376999 4.069110 5.315485 3.380503 1.388017 15 C 4.404097 5.779129 5.837287 2.410309 4.646430 16 H 5.013013 6.714150 6.462205 3.238306 5.516247 17 H 4.304172 5.744875 6.237171 2.824838 4.145043 18 H 5.050864 5.854163 5.997773 2.592129 5.103995 19 C 3.819505 5.142959 6.699716 4.483400 2.400664 20 H 4.197105 6.011817 7.252593 4.846281 3.252803 21 H 4.254740 5.329585 7.131852 5.330041 2.608362 22 H 4.367768 5.176910 6.896348 4.385998 2.763712 11 12 13 14 15 11 O 0.000000 12 O 2.256844 0.000000 13 O 3.944762 5.008166 0.000000 14 O 3.538730 3.514286 2.279016 0.000000 15 C 2.670085 1.456822 5.467519 3.911363 0.000000 16 H 3.691048 2.001884 6.413872 4.647363 1.094849 17 H 2.887561 2.081187 4.881731 3.236882 1.094139 18 H 2.464596 2.106099 5.774455 4.575232 1.095386 19 C 4.386206 4.481008 2.684468 1.450504 4.439539 20 H 4.917970 4.525606 3.725280 2.003151 4.355597 21 H 5.195515 5.461180 2.541390 2.096404 5.514640 22 H 4.017516 4.469803 2.811047 2.081464 4.185294 16 17 18 19 20 16 H 0.000000 17 H 1.816213 0.000000 18 H 1.817168 1.802968 0.000000 19 C 5.141636 3.497678 5.040124 0.000000 20 H 4.850293 3.373380 5.105390 1.094302 0.000000 21 H 6.227738 4.588171 6.085913 1.095622 1.814440 22 H 4.993787 3.206329 4.579780 1.094830 1.816851 21 22 21 H 0.000000 22 H 1.800186 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1289295 0.8385357 0.5552585 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1426895847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000145 -0.000063 0.000096 Rot= 1.000000 -0.000002 -0.000026 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195417758638 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.70D-04 Max=6.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.23D-04 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.86D-05 Max=4.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.57D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=9.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=2.00D-07 Max=1.88D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.68D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.59D-09 Max=2.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013810873 0.003033930 0.007179100 2 6 0.004232662 -0.001333523 -0.000083540 3 6 -0.002247264 -0.005534937 -0.001986539 4 6 -0.001704871 -0.001953730 -0.005760699 5 1 -0.001850594 0.000632473 0.001813419 6 1 0.000509486 -0.000269045 -0.000016447 7 1 -0.000716417 -0.000690577 0.000200599 8 1 0.000535451 -0.000013165 -0.001079365 9 6 -0.006953390 0.001428764 0.000598657 10 6 0.005974775 0.001220805 0.001443506 11 8 0.001431353 0.000825632 -0.002590072 12 8 -0.001920090 0.001885259 -0.001740816 13 8 0.008333145 -0.001325020 0.002403143 14 8 0.005584853 0.002315653 0.000587511 15 6 0.001546792 0.001354318 -0.001100362 16 1 0.000209274 0.000020494 -0.000067532 17 1 0.000180420 0.000293581 -0.000116946 18 1 0.000158493 0.000046826 -0.000076937 19 6 0.000566247 -0.001391130 0.000316008 20 1 -0.000152788 -0.000061746 -0.000000825 21 1 0.000161054 -0.000402660 0.000071477 22 1 -0.000067715 -0.000082201 0.000006661 ------------------------------------------------------------------- Cartesian Forces: Max 0.013810873 RMS 0.002996198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.002129427 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 4.20714 # 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 -1.969384 1.087144 -0.478190 2 6 0 0.695746 1.273613 -0.604892 3 6 0 0.042257 2.194968 0.128516 4 6 0 -1.359343 2.277411 -0.307701 5 1 0 -2.908932 0.984325 -1.028288 6 1 0 0.328646 0.927770 -1.583181 7 1 0 0.411711 2.700564 1.016043 8 1 0 -1.804565 3.232861 -0.573525 9 6 0 -1.561323 -0.166151 0.225031 10 6 0 1.775059 0.457134 -0.056704 11 8 0 -1.206728 -0.285563 1.377282 12 8 0 -1.830885 -1.267126 -0.556474 13 8 0 2.573980 0.703733 0.809286 14 8 0 1.656927 -0.796958 -0.639945 15 6 0 -1.754954 -2.564894 0.101729 16 1 0 -2.317767 -3.208920 -0.581741 17 1 0 -0.703076 -2.857677 0.172151 18 1 0 -2.213746 -2.516842 1.095234 19 6 0 2.606111 -1.792447 -0.180408 20 1 0 2.479158 -2.604292 -0.903133 21 1 0 3.621582 -1.381689 -0.201555 22 1 0 2.336369 -2.097809 0.835792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.674649 0.000000 3 C 2.375304 1.346785 0.000000 4 C 1.348315 2.306366 1.470226 0.000000 5 H 1.093586 3.640970 3.393136 2.143022 0.000000 6 H 2.554868 1.100645 2.148887 2.509519 3.285273 7 H 3.241215 2.178141 1.086199 2.251220 4.260451 8 H 2.154149 3.176664 2.231779 1.087092 2.546046 9 C 1.493914 2.802865 2.855813 2.509102 2.170358 10 C 3.820395 1.460159 2.461093 3.633302 4.812659 11 O 2.430791 3.159027 3.045064 3.071042 3.208876 12 O 2.359639 3.583513 3.995493 3.584408 2.540438 13 O 4.737801 2.419178 3.016098 4.381227 5.789450 14 O 4.089760 2.283060 3.485586 4.319724 4.916386 15 C 3.704006 4.608620 5.087924 4.875660 3.899431 16 H 4.311410 5.401379 5.939376 5.576155 4.258190 17 H 4.193815 4.430356 5.107509 5.199045 4.589971 18 H 3.940062 5.071797 5.312744 5.067849 4.153409 19 C 5.414413 3.637362 4.750606 5.683728 6.232581 20 H 5.796274 4.278744 5.480482 6.238561 6.474979 21 H 6.118052 3.971627 5.070797 6.181415 6.994936 22 H 5.514525 4.016678 4.918448 5.840241 6.362982 6 7 8 9 10 6 H 0.000000 7 H 3.147327 0.000000 8 H 3.299006 2.778840 0.000000 9 C 2.835185 3.568840 3.500020 0.000000 10 C 2.154934 2.835927 4.559109 3.405775 0.000000 11 O 3.548787 3.415669 4.067231 1.211478 3.391012 12 O 3.245808 4.821267 4.500096 1.376794 4.028110 13 O 3.288710 2.950506 5.242166 4.266003 1.203754 14 O 2.372490 4.065160 5.312794 3.391642 1.388118 15 C 4.402160 5.766755 5.837156 2.409702 4.649596 16 H 5.011844 6.702609 6.462196 3.237519 5.519677 17 H 4.298284 5.731401 6.234097 2.825544 4.145057 18 H 5.050051 5.841286 6.000939 2.590108 5.107059 19 C 3.814996 5.141404 6.697934 4.491851 2.401367 20 H 4.190779 6.008250 7.247846 4.852089 3.253386 21 H 4.252754 5.333911 7.132707 5.340601 2.609961 22 H 4.363085 5.173122 6.895619 4.392760 2.763938 11 12 13 14 15 11 O 0.000000 12 O 2.256646 0.000000 13 O 3.949060 5.015219 0.000000 14 O 3.539950 3.520349 2.278889 0.000000 15 C 2.668883 1.457120 5.470304 3.913644 0.000000 16 H 3.690283 2.002063 6.416619 4.649638 1.094833 17 H 2.884749 2.081514 4.881463 3.236615 1.094133 18 H 2.464192 2.106303 5.777213 4.577221 1.095377 19 C 4.385754 4.483784 2.685413 1.450215 4.437923 20 H 4.915541 4.525998 3.726178 2.002945 4.351896 21 H 5.196806 5.465207 2.543276 2.096179 5.513537 22 H 4.016340 4.471515 2.811726 2.081263 4.182815 16 17 18 19 20 16 H 0.000000 17 H 1.816301 0.000000 18 H 1.817151 1.802879 0.000000 19 C 5.139264 3.494243 5.038157 0.000000 20 H 4.845550 3.368538 5.101418 1.094322 0.000000 21 H 6.225687 4.584852 6.084512 1.095606 1.814416 22 H 4.990486 3.202506 4.576729 1.094838 1.816803 21 22 21 H 0.000000 22 H 1.800192 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1306264 0.8356252 0.5542576 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0042788522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000129 -0.000067 0.000086 Rot= 1.000000 -0.000003 -0.000024 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196689683275 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.67D-04 Max=6.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.82D-05 Max=3.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.50D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=9.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.98D-07 Max=1.85D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.64D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012747186 0.002832300 0.006721068 2 6 0.003855485 -0.001437227 -0.000082998 3 6 -0.002250073 -0.005260162 -0.002036476 4 6 -0.001748277 -0.001901915 -0.005283234 5 1 -0.001674488 0.000594326 0.001669611 6 1 0.000501832 -0.000256279 -0.000031127 7 1 -0.000674169 -0.000646520 0.000160248 8 1 0.000467579 -0.000033025 -0.000978804 9 6 -0.006671403 0.001395226 0.000703503 10 6 0.005591768 0.001097568 0.001460121 11 8 0.001202926 0.000744408 -0.002356949 12 8 -0.002219416 0.002010257 -0.001583072 13 8 0.008012757 -0.001113917 0.002137859 14 8 0.005605937 0.002160291 0.000541016 15 6 0.001570516 0.001403838 -0.001181709 16 1 0.000219460 0.000022429 -0.000078294 17 1 0.000186679 0.000313218 -0.000131069 18 1 0.000163537 0.000033240 -0.000081558 19 6 0.000646110 -0.001411333 0.000346759 20 1 -0.000142217 -0.000064068 0.000002359 21 1 0.000163947 -0.000399212 0.000073904 22 1 -0.000061304 -0.000083444 0.000008841 ------------------------------------------------------------------- Cartesian Forces: Max 0.012747186 RMS 0.002829075 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 = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.002148461 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 4.38243 # 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 -1.983265 1.090191 -0.470804 2 6 0 0.699926 1.271928 -0.604990 3 6 0 0.039714 2.189147 0.126187 4 6 0 -1.361302 2.275322 -0.313424 5 1 0 -2.931120 0.991993 -1.007032 6 1 0 0.335314 0.924364 -1.583668 7 1 0 0.402929 2.692185 1.018099 8 1 0 -1.798778 3.232607 -0.586194 9 6 0 -1.568728 -0.164590 0.225862 10 6 0 1.781199 0.458313 -0.055049 11 8 0 -1.205797 -0.284964 1.375393 12 8 0 -1.832902 -1.265364 -0.557753 13 8 0 2.580662 0.702876 0.810998 14 8 0 1.661700 -0.795186 -0.639505 15 6 0 -1.753161 -2.563276 0.100341 16 1 0 -2.314740 -3.208611 -0.582880 17 1 0 -0.700496 -2.853324 0.170284 18 1 0 -2.211509 -2.516491 1.094104 19 6 0 2.606889 -1.794057 -0.179995 20 1 0 2.477315 -2.605192 -0.903089 21 1 0 3.623855 -1.387034 -0.200538 22 1 0 2.335586 -2.098947 0.835938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.692684 0.000000 3 C 2.378350 1.346027 0.000000 4 C 1.347643 2.310946 1.470895 0.000000 5 H 1.093441 3.663946 3.397532 2.142978 0.000000 6 H 2.577163 1.100706 2.147244 2.513387 3.317631 7 H 3.236841 2.177098 1.086499 2.249275 4.255313 8 H 2.153438 3.176182 2.230773 1.087282 2.545516 9 C 1.493874 2.810816 2.852560 2.507394 2.171135 10 C 3.839702 1.460670 2.461991 3.639175 4.837049 11 O 2.429805 3.158735 3.038591 3.071050 3.206760 12 O 2.361950 3.585429 3.988498 3.580302 2.550215 13 O 4.756307 2.421984 3.022314 4.390443 5.811073 14 O 4.107173 2.280167 3.481862 4.321214 4.941972 15 C 3.704993 4.606942 5.079428 4.872041 3.905612 16 H 4.313018 5.400363 5.931443 5.572717 4.266720 17 H 4.196164 4.424922 5.096701 5.193616 4.598720 18 H 3.938171 5.071044 5.305459 5.066109 4.152358 19 C 5.428901 3.635573 4.748688 5.685437 6.254248 20 H 5.808571 4.275516 5.476037 6.237155 6.496285 21 H 6.135917 3.972785 5.073646 6.186873 7.019822 22 H 5.525455 4.014282 4.915539 5.841426 6.378766 6 7 8 9 10 6 H 0.000000 7 H 3.146260 0.000000 8 H 3.298073 2.777287 0.000000 9 C 2.843518 3.560369 3.500472 0.000000 10 C 2.155102 2.835747 4.560160 3.418908 0.000000 11 O 3.548738 3.402804 4.070964 1.211458 3.394226 12 O 3.247857 4.810868 4.498190 1.376788 4.035531 13 O 3.290148 2.956816 5.247016 4.279289 1.203739 14 O 2.368037 4.061270 5.310449 3.403259 1.388211 15 C 4.400141 5.754205 5.836580 2.409038 4.652510 16 H 5.010573 6.690908 6.461850 3.236767 5.522830 17 H 4.291874 5.717430 6.230332 2.825988 4.144458 18 H 5.049382 5.828496 6.003822 2.588137 5.109964 19 C 3.810534 5.139964 6.696435 4.500629 2.402196 20 H 4.184391 6.004685 7.243292 4.858141 3.254046 21 H 4.250896 5.338490 7.134056 5.351551 2.611868 22 H 4.358440 5.169458 6.894990 4.399727 2.764197 11 12 13 14 15 11 O 0.000000 12 O 2.256436 0.000000 13 O 3.953687 5.022649 0.000000 14 O 3.541564 3.527038 2.278736 0.000000 15 C 2.667597 1.457402 5.473098 3.915965 0.000000 16 H 3.689485 2.002250 6.419313 4.651870 1.094815 17 H 2.881682 2.081826 4.880888 3.235995 1.094131 18 H 2.463797 2.106489 5.780084 4.579305 1.095371 19 C 4.385563 4.487089 2.686527 1.449922 4.436251 20 H 4.913273 4.526850 3.727209 2.002705 4.348051 21 H 5.198428 5.469791 2.545424 2.095955 5.512383 22 H 4.015338 4.473649 2.812632 2.081069 4.180258 16 17 18 19 20 16 H 0.000000 17 H 1.816388 0.000000 18 H 1.817130 1.802792 0.000000 19 C 5.136703 3.490493 5.036090 0.000000 20 H 4.840500 3.363359 5.097226 1.094347 0.000000 21 H 6.223442 4.581215 6.083029 1.095586 1.814398 22 H 4.986976 3.198433 4.573517 1.094844 1.816751 21 22 21 H 0.000000 22 H 1.800206 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1323919 0.8326455 0.5532394 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8641937729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000112 -0.000070 0.000075 Rot= 1.000000 -0.000004 -0.000022 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197883417949 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.64D-04 Max=6.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.79D-05 Max=3.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.43D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=9.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=1.96D-07 Max=1.81D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.61D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.50D-09 Max=2.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011737349 0.002631416 0.006262035 2 6 0.003505914 -0.001518414 -0.000079574 3 6 -0.002226528 -0.004994190 -0.002055447 4 6 -0.001772330 -0.001850050 -0.004826744 5 1 -0.001511498 0.000555102 0.001530621 6 1 0.000488808 -0.000245862 -0.000041172 7 1 -0.000631611 -0.000604197 0.000125028 8 1 0.000406331 -0.000049253 -0.000884633 9 6 -0.006367220 0.001357335 0.000793631 10 6 0.005227943 0.000981412 0.001449455 11 8 0.000973400 0.000669302 -0.002123066 12 8 -0.002510236 0.002118547 -0.001418451 13 8 0.007672003 -0.000900720 0.001882404 14 8 0.005598098 0.001995754 0.000495529 15 6 0.001587940 0.001442250 -0.001261753 16 1 0.000228783 0.000024365 -0.000089494 17 1 0.000191857 0.000330965 -0.000144905 18 1 0.000167870 0.000018924 -0.000086302 19 6 0.000725830 -0.001420042 0.000379020 20 1 -0.000129837 -0.000066005 0.000006062 21 1 0.000166132 -0.000392952 0.000076440 22 1 -0.000054299 -0.000083687 0.000011316 ------------------------------------------------------------------- Cartesian Forces: Max 0.011737349 RMS 0.002667758 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 = 0.000000008 at pt 22 Maximum DWI gradient std dev = 0.002164133 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 4.55773 # 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 -1.996885 1.093199 -0.463481 2 6 0 0.703978 1.270044 -0.605089 3 6 0 0.037044 2.183254 0.123698 4 6 0 -1.363409 2.273159 -0.318991 5 1 0 -2.952500 0.999612 -0.986290 6 1 0 0.342205 0.920868 -1.584311 7 1 0 0.394171 2.683839 1.019814 8 1 0 -1.793428 3.232107 -0.598394 9 6 0 -1.576250 -0.162972 0.226848 10 6 0 1.787321 0.459435 -0.053312 11 8 0 -1.205011 -0.284390 1.373591 12 8 0 -1.835313 -1.263395 -0.558966 13 8 0 2.587472 0.702155 0.812596 14 8 0 1.666772 -0.793448 -0.639075 15 6 0 -1.751231 -2.561511 0.098764 16 1 0 -2.311385 -3.208256 -0.584260 17 1 0 -0.697671 -2.848442 0.168097 18 1 0 -2.209067 -2.516329 1.092832 19 6 0 2.607816 -1.795777 -0.179514 20 1 0 2.475540 -2.606179 -0.902986 21 1 0 3.626310 -1.392626 -0.199415 22 1 0 2.334855 -2.100158 0.836133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710348 0.000000 3 C 2.381148 1.345320 0.000000 4 C 1.347024 2.315638 1.471504 0.000000 5 H 1.093292 3.686228 3.401538 2.142994 0.000000 6 H 2.599481 1.100763 2.145702 2.517707 3.349464 7 H 3.232251 2.176030 1.086806 2.247252 4.249857 8 H 2.152795 3.175968 2.229829 1.087458 2.545182 9 C 1.493805 2.818704 2.849234 2.505589 2.171951 10 C 3.858771 1.461225 2.462997 3.645172 4.860879 11 O 2.428919 3.158429 3.032194 3.070989 3.204905 12 O 2.364055 3.587260 3.981349 3.575961 2.559670 13 O 4.774685 2.424847 3.028683 4.399773 5.832304 14 O 4.124640 2.277307 3.478303 4.323023 4.967222 15 C 3.705856 4.604809 5.070635 4.868157 3.911775 16 H 4.314628 5.398890 5.923234 5.569105 4.275372 17 H 4.198021 4.418638 5.085248 5.187606 4.606992 18 H 3.936473 5.070047 5.298143 5.064343 4.151781 19 C 5.443353 3.633864 4.746946 5.687383 6.275524 20 H 5.820751 4.272268 5.471655 6.235905 6.517076 21 H 6.153811 3.974218 5.076825 6.192704 7.044340 22 H 5.536289 4.011875 4.912751 5.842720 6.394210 6 7 8 9 10 6 H 0.000000 7 H 3.145193 0.000000 8 H 3.297694 2.775749 0.000000 9 C 2.852276 3.551857 3.500679 0.000000 10 C 2.155282 2.835567 4.561424 3.432127 0.000000 11 O 3.549043 3.390121 4.074397 1.211437 3.397555 12 O 3.250219 4.800396 4.495870 1.376789 4.043181 13 O 3.291539 2.963205 5.252032 4.292800 1.203724 14 O 2.363648 4.057457 5.308459 3.415336 1.388297 15 C 4.397974 5.741496 5.835565 2.408321 4.655168 16 H 5.009123 6.679062 6.461173 3.236058 5.525691 17 H 4.284854 5.702953 6.225855 2.826146 4.143219 18 H 5.048803 5.815834 6.006457 2.586247 5.112723 19 C 3.806128 5.138635 6.695224 4.509722 2.403148 20 H 4.177964 6.001128 7.238953 4.864441 3.254778 21 H 4.249181 5.343296 7.135888 5.362871 2.614069 22 H 4.353827 5.165910 6.894465 4.406888 2.764494 11 12 13 14 15 11 O 0.000000 12 O 2.256216 0.000000 13 O 3.958651 5.030468 0.000000 14 O 3.543600 3.534384 2.278567 0.000000 15 C 2.666237 1.457663 5.475894 3.918315 0.000000 16 H 3.688664 2.002441 6.421941 4.654034 1.094794 17 H 2.878363 2.082120 4.879989 3.234983 1.094132 18 H 2.463434 2.106650 5.783075 4.581479 1.095366 19 C 4.385667 4.490970 2.687817 1.449629 4.434532 20 H 4.911207 4.528231 3.728381 2.002435 4.344086 21 H 5.200404 5.474972 2.547834 2.095735 5.511184 22 H 4.014540 4.476246 2.813775 2.080881 4.177638 16 17 18 19 20 16 H 0.000000 17 H 1.816474 0.000000 18 H 1.817105 1.802706 0.000000 19 C 5.133951 3.486428 5.033927 0.000000 20 H 4.835155 3.357853 5.092828 1.094376 0.000000 21 H 6.221000 4.577257 6.081467 1.095563 1.814386 22 H 4.983266 3.194122 4.570155 1.094849 1.816696 21 22 21 H 0.000000 22 H 1.800228 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1342268 0.8295971 0.5522037 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7224870584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000095 -0.000074 0.000065 Rot= 1.000000 -0.000005 -0.000020 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199002417943 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=5.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.75D-05 Max=3.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.36D-06 Max=3.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=9.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.94D-07 Max=1.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.57D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010781748 0.002434234 0.005807632 2 6 0.003181612 -0.001579880 -0.000074445 3 6 -0.002179200 -0.004737262 -0.002045706 4 6 -0.001775528 -0.001796720 -0.004393423 5 1 -0.001361262 0.000515693 0.001397353 6 1 0.000471335 -0.000237058 -0.000047461 7 1 -0.000588990 -0.000563825 0.000094746 8 1 0.000351838 -0.000062143 -0.000797077 9 6 -0.006049790 0.001315452 0.000869980 10 6 0.004882973 0.000872579 0.001414230 11 8 0.000746084 0.000600783 -0.001890921 12 8 -0.002788471 0.002207600 -0.001250004 13 8 0.007314613 -0.000688316 0.001637270 14 8 0.005562942 0.001824973 0.000451751 15 6 0.001598944 0.001468349 -0.001339573 16 1 0.000237152 0.000026193 -0.000100965 17 1 0.000195865 0.000346588 -0.000158265 18 1 0.000171483 0.000004024 -0.000091145 19 6 0.000805066 -0.001416863 0.000412644 20 1 -0.000115835 -0.000067494 0.000010226 21 1 0.000167677 -0.000383982 0.000079088 22 1 -0.000046760 -0.000082924 0.000014064 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781748 RMS 0.002512810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.002175922 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 4.73302 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010232 1.096159 -0.456244 2 6 0 0.707901 1.267963 -0.605188 3 6 0 0.034267 2.177290 0.121071 4 6 0 -1.365649 2.270920 -0.324391 5 1 0 -2.973076 1.007151 -0.966112 6 1 0 0.349265 0.917260 -1.585078 7 1 0 0.385470 2.675528 1.021209 8 1 0 -1.788491 3.231380 -0.610121 9 6 0 -1.583869 -0.161301 0.227991 10 6 0 1.793424 0.460497 -0.051517 11 8 0 -1.204390 -0.283840 1.371890 12 8 0 -1.838150 -1.261215 -0.560097 13 8 0 2.594392 0.701590 0.814069 14 8 0 1.672142 -0.791760 -0.638658 15 6 0 -1.749160 -2.559600 0.096981 16 1 0 -2.307683 -3.207854 -0.585913 17 1 0 -0.694593 -2.843009 0.165560 18 1 0 -2.206411 -2.516390 1.091402 19 6 0 2.608907 -1.797603 -0.178956 20 1 0 2.473870 -2.607254 -0.902809 21 1 0 3.628956 -1.398437 -0.198175 22 1 0 2.334194 -2.101433 0.836387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727626 0.000000 3 C 2.383718 1.344660 0.000000 4 C 1.346453 2.320426 1.472062 0.000000 5 H 1.093141 3.707813 3.405188 2.143068 0.000000 6 H 2.621736 1.100816 2.144258 2.522431 3.380703 7 H 3.227485 2.174942 1.087122 2.245165 4.244144 8 H 2.152212 3.176004 2.228944 1.087622 2.545029 9 C 1.493710 2.826516 2.845839 2.503686 2.172799 10 C 3.877586 1.461819 2.464102 3.651278 4.884142 11 O 2.428138 3.158130 3.025884 3.070859 3.203305 12 O 2.365927 3.589032 3.974072 3.571386 2.568733 13 O 4.792905 2.427740 3.035157 4.409173 5.853128 14 O 4.142148 2.274497 3.474921 4.325152 4.992129 15 C 3.706588 4.602220 5.061553 4.864007 3.917889 16 H 4.316228 5.396949 5.914755 5.565320 4.284106 17 H 4.199356 4.411477 5.073127 5.180988 4.614748 18 H 3.934997 5.068822 5.290823 5.062577 4.151684 19 C 5.457764 3.632243 4.745372 5.689563 6.296411 20 H 5.832826 4.269019 5.467344 6.234826 6.537366 21 H 6.171713 3.975916 5.080308 6.198886 7.068479 22 H 5.547029 4.009463 4.910072 5.844118 6.409322 6 7 8 9 10 6 H 0.000000 7 H 3.144130 0.000000 8 H 3.297832 2.774223 0.000000 9 C 2.861385 3.543317 3.500656 0.000000 10 C 2.155467 2.835390 4.562888 3.445413 0.000000 11 O 3.549669 3.377646 4.077538 1.211415 3.401031 12 O 3.252865 4.789882 4.493149 1.376791 4.051084 13 O 3.292873 2.969625 5.257168 4.306499 1.203708 14 O 2.359335 4.053736 5.306830 3.427851 1.388378 15 C 4.395597 5.728649 5.834124 2.407556 4.657569 16 H 5.007422 6.667091 6.460177 3.235403 5.528243 17 H 4.277149 5.687963 6.220651 2.825998 4.141317 18 H 5.048265 5.803343 6.008885 2.584469 5.115350 19 C 3.801794 5.137409 6.694302 4.519122 2.404219 20 H 4.171527 5.997587 7.234849 4.871000 3.255580 21 H 4.247626 5.348298 7.138182 5.374539 2.616548 22 H 4.349246 5.162465 6.894042 4.414236 2.764831 11 12 13 14 15 11 O 0.000000 12 O 2.255990 0.000000 13 O 3.963960 5.038687 0.000000 14 O 3.546085 3.542416 2.278389 0.000000 15 C 2.664818 1.457901 5.478688 3.920680 0.000000 16 H 3.687833 2.002631 6.424488 4.656104 1.094772 17 H 2.874799 2.082396 4.878746 3.233547 1.094136 18 H 2.463128 2.106782 5.786192 4.583736 1.095363 19 C 4.386096 4.495476 2.689289 1.449336 4.432779 20 H 4.909390 4.530209 3.729697 2.002139 4.340027 21 H 5.202755 5.480791 2.550505 2.095520 5.509950 22 H 4.013974 4.479352 2.815162 2.080701 4.174975 16 17 18 19 20 16 H 0.000000 17 H 1.816558 0.000000 18 H 1.817076 1.802625 0.000000 19 C 5.131012 3.482051 5.031676 0.000000 20 H 4.829534 3.352038 5.088239 1.094410 0.000000 21 H 6.218361 4.572982 6.079830 1.095537 1.814378 22 H 4.979371 3.189592 4.566653 1.094852 1.816636 21 22 21 H 0.000000 22 H 1.800258 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1361308 0.8264812 0.5511507 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.5792017208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000077 -0.000078 0.000054 Rot= 1.000000 -0.000007 -0.000017 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200050314437 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=5.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.16D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.72D-05 Max=3.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.30D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=9.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.92D-07 Max=1.75D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=2.54D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009880371 0.002243593 0.005362948 2 6 0.002880642 -0.001624152 -0.000068752 3 6 -0.002110648 -0.004489527 -0.002009951 4 6 -0.001757262 -0.001740833 -0.003984789 5 1 -0.001223298 0.000476917 0.001270493 6 1 0.000450248 -0.000229316 -0.000050769 7 1 -0.000546542 -0.000525585 0.000069157 8 1 0.000304099 -0.000072018 -0.000716275 9 6 -0.005727105 0.001269949 0.000933567 10 6 0.004556069 0.000771074 0.001357557 11 8 0.000523795 0.000538947 -0.001662991 12 8 -0.003050230 0.002275524 -0.001080507 13 8 0.006944387 -0.000479403 0.001402774 14 8 0.005502277 0.001650701 0.000410191 15 6 0.001603445 0.001481373 -0.001414234 16 1 0.000244485 0.000027833 -0.000112536 17 1 0.000198625 0.000359903 -0.000170968 18 1 0.000174378 -0.000011291 -0.000096059 19 6 0.000883504 -0.001401605 0.000447454 20 1 -0.000100406 -0.000068490 0.000014789 21 1 0.000168654 -0.000372429 0.000081843 22 1 -0.000038748 -0.000081163 0.000017059 ------------------------------------------------------------------- Cartesian Forces: Max 0.009880371 RMS 0.002364702 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 = 0.000000011 at pt 72 Maximum DWI gradient std dev = 0.002183482 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 4.90831 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023290 1.099065 -0.449116 2 6 0 0.711693 1.265687 -0.605287 3 6 0 0.031406 2.171253 0.118331 4 6 0 -1.368002 2.268608 -0.329617 5 1 0 -2.992850 1.014586 -0.946546 6 1 0 0.356439 0.913525 -1.585939 7 1 0 0.376863 2.667253 1.022309 8 1 0 -1.783934 3.230444 -0.621375 9 6 0 -1.591567 -0.159580 0.229291 10 6 0 1.799507 0.461497 -0.049689 11 8 0 -1.203952 -0.283313 1.370306 12 8 0 -1.841444 -1.258826 -0.561131 13 8 0 2.601397 0.701200 0.815407 14 8 0 1.677804 -0.790137 -0.638255 15 6 0 -1.746946 -2.557551 0.094976 16 1 0 -2.303619 -3.207404 -0.587871 17 1 0 -0.691257 -2.837008 0.162648 18 1 0 -2.203536 -2.516710 1.089799 19 6 0 2.610182 -1.799524 -0.178311 20 1 0 2.472351 -2.608416 -0.902544 21 1 0 3.631798 -1.404436 -0.196803 22 1 0 2.333623 -2.102759 0.836711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744500 0.000000 3 C 2.386075 1.344047 0.000000 4 C 1.345924 2.325289 1.472575 0.000000 5 H 1.092987 3.728692 3.408513 2.143199 0.000000 6 H 2.643842 1.100864 2.142910 2.527507 3.411272 7 H 3.222583 2.173837 1.087443 2.243028 4.238238 8 H 2.151683 3.176269 2.228118 1.087774 2.545042 9 C 1.493589 2.834239 2.842381 2.501690 2.173673 10 C 3.896128 1.462448 2.465295 3.657475 4.906827 11 O 2.427464 3.157858 3.019676 3.070660 3.201953 12 O 2.367545 3.590769 3.966696 3.566586 2.577341 13 O 4.810929 2.430638 3.041681 4.418594 5.873524 14 O 4.159682 2.271755 3.471726 4.327599 5.016680 15 C 3.707188 4.599176 5.052194 4.859597 3.923928 16 H 4.317814 5.394530 5.906014 5.561365 4.292888 17 H 4.200147 4.403420 5.060324 5.173743 4.621950 18 H 3.933774 5.067386 5.283532 5.060842 4.152081 19 C 5.472130 3.630715 4.743959 5.691970 6.316911 20 H 5.844809 4.265789 5.463115 6.233932 6.557172 21 H 6.189604 3.977868 5.084062 6.205392 7.092231 22 H 5.557672 4.007049 4.907489 5.845613 6.424107 6 7 8 9 10 6 H 0.000000 7 H 3.143078 0.000000 8 H 3.298439 2.772711 0.000000 9 C 2.870773 3.534767 3.500414 0.000000 10 C 2.155653 2.835217 4.564532 3.458749 0.000000 11 O 3.550582 3.365401 4.080400 1.211392 3.404688 12 O 3.255769 4.779359 4.490043 1.376789 4.059262 13 O 3.294143 2.976025 5.262371 4.320349 1.203692 14 O 2.355117 4.050119 5.305562 3.440788 1.388455 15 C 4.392957 5.715688 5.832273 2.406751 4.659711 16 H 5.005407 6.655018 6.458876 3.234812 5.530471 17 H 4.268691 5.672459 6.214709 2.825530 4.138735 18 H 5.047728 5.791070 6.011153 2.582837 5.117861 19 C 3.797553 5.136273 6.693664 4.528824 2.405400 20 H 4.165114 5.994064 7.230996 4.877835 3.256446 21 H 4.246248 5.353456 7.140906 5.386535 2.619282 22 H 4.344704 5.159105 6.893718 4.421766 2.765211 11 12 13 14 15 11 O 0.000000 12 O 2.255764 0.000000 13 O 3.969617 5.047315 0.000000 14 O 3.549043 3.551158 2.278210 0.000000 15 C 2.663356 1.458112 5.481474 3.923046 0.000000 16 H 3.687009 2.002817 6.426939 4.658052 1.094749 17 H 2.871002 2.082653 4.877149 3.231653 1.094145 18 H 2.462907 2.106882 5.789440 4.586068 1.095361 19 C 4.386881 4.500652 2.690942 1.449047 4.431010 20 H 4.907866 4.532855 3.731160 2.001822 4.335908 21 H 5.205500 5.487286 2.553428 2.095313 5.508692 22 H 4.013670 4.483008 2.816796 2.080528 4.172295 16 17 18 19 20 16 H 0.000000 17 H 1.816640 0.000000 18 H 1.817045 1.802549 0.000000 19 C 5.127894 3.477374 5.029347 0.000000 20 H 4.823659 3.345939 5.083478 1.094448 0.000000 21 H 6.215529 4.568400 6.078126 1.095507 1.814374 22 H 4.975307 3.184868 4.563027 1.094854 1.816574 21 22 21 H 0.000000 22 H 1.800295 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1381022 0.8232997 0.5500802 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4343743872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000057 -0.000082 0.000043 Rot= 1.000000 -0.000008 -0.000014 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201030871388 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=5.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.69D-05 Max=3.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.24D-06 Max=3.20D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=9.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.90D-07 Max=1.72D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.51D-08 Max=2.55D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009032911 0.002062103 0.004932461 2 6 0.002601421 -0.001653520 -0.000063567 3 6 -0.002023473 -0.004251048 -0.001951251 4 6 -0.001717778 -0.001681671 -0.003601749 5 1 -0.001097053 0.000439489 0.001150554 6 1 0.000426309 -0.000222231 -0.000051775 7 1 -0.000504504 -0.000489609 0.000047959 8 1 0.000262975 -0.000079210 -0.000642253 9 6 -0.005406065 0.001221208 0.000985374 10 6 0.004246254 0.000676753 0.001282820 11 8 0.000308848 0.000483539 -0.001441646 12 8 -0.003291909 0.002321158 -0.000912417 13 8 0.006565154 -0.000276500 0.001179118 14 8 0.005418076 0.001475444 0.000371177 15 6 0.001601394 0.001481066 -0.001484808 16 1 0.000250705 0.000029243 -0.000124034 17 1 0.000200074 0.000370781 -0.000182845 18 1 0.000176564 -0.000026831 -0.000101014 19 6 0.000960857 -0.001374319 0.000483247 20 1 -0.000083752 -0.000068963 0.000019687 21 1 0.000169138 -0.000358445 0.000084694 22 1 -0.000030324 -0.000078435 0.000020270 ------------------------------------------------------------------- Cartesian Forces: Max 0.009032911 RMS 0.002223814 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.002186608 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 5.08360 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036042 1.101912 -0.442121 2 6 0 0.715350 1.263221 -0.605386 3 6 0 0.028487 2.165145 0.115504 4 6 0 -1.370444 2.266225 -0.334659 5 1 0 -3.011824 1.021902 -0.927637 6 1 0 0.363668 0.909651 -1.586869 7 1 0 0.368392 2.659013 1.023139 8 1 0 -1.779719 3.229318 -0.632161 9 6 0 -1.599328 -0.157812 0.230748 10 6 0 1.805566 0.462431 -0.047856 11 8 0 -1.203718 -0.282808 1.368854 12 8 0 -1.845220 -1.256233 -0.562052 13 8 0 2.608463 0.701003 0.816594 14 8 0 1.683753 -0.788595 -0.637865 15 6 0 -1.744587 -2.555369 0.092731 16 1 0 -2.299177 -3.206905 -0.590168 17 1 0 -0.687663 -2.830428 0.159335 18 1 0 -2.200433 -2.517328 1.088006 19 6 0 2.611657 -1.801529 -0.177568 20 1 0 2.471029 -2.609663 -0.902171 21 1 0 3.634845 -1.410583 -0.195285 22 1 0 2.333163 -2.104121 0.837117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.760948 0.000000 3 C 2.388239 1.343477 0.000000 4 C 1.345434 2.330204 1.473048 0.000000 5 H 1.092831 3.748854 3.411544 2.143383 0.000000 6 H 2.665712 1.100909 2.141655 2.532878 3.441095 7 H 3.217584 2.172720 1.087770 2.240859 4.232200 8 H 2.151202 3.176732 2.227347 1.087916 2.545206 9 C 1.493445 2.841864 2.838871 2.499606 2.174564 10 C 3.914375 1.463104 2.466563 3.663737 4.928921 11 O 2.426899 3.157634 3.013584 3.070395 3.200842 12 O 2.368892 3.592499 3.959253 3.561578 2.585444 13 O 4.828718 2.433515 3.048199 4.427980 5.893466 14 O 4.177225 2.269099 3.468725 4.330356 5.040864 15 C 3.707657 4.595681 5.042575 4.854938 3.929875 16 H 4.319383 5.391626 5.897026 5.557246 4.301693 17 H 4.200378 4.394452 5.046834 5.165859 4.628572 18 H 3.932837 5.065759 5.276305 5.059173 4.152989 19 C 5.486444 3.629284 4.742696 5.694597 6.337027 20 H 5.856715 4.262595 5.458980 6.233239 6.576517 21 H 6.207456 3.980058 5.088049 6.212187 7.115584 22 H 5.568217 4.004638 4.904986 5.847195 6.438576 6 7 8 9 10 6 H 0.000000 7 H 3.142043 0.000000 8 H 3.299460 2.771218 0.000000 9 C 2.880376 3.526231 3.499972 0.000000 10 C 2.155837 2.835044 4.566327 3.472121 0.000000 11 O 3.551754 3.353410 4.082997 1.211369 3.408553 12 O 3.258910 4.768864 4.486578 1.376780 4.067732 13 O 3.295342 2.982346 5.267582 4.334315 1.203676 14 O 2.351016 4.046618 5.304649 3.454128 1.388530 15 C 4.390007 5.702642 5.830035 2.405915 4.661595 16 H 5.003018 6.642867 6.457288 3.234295 5.532363 17 H 4.259426 5.656445 6.208025 2.824732 4.135461 18 H 5.047153 5.779063 6.013311 2.581382 5.120271 19 C 3.793426 5.135209 6.693300 4.538824 2.406683 20 H 4.158767 5.990563 7.227410 4.884964 3.257369 21 H 4.245067 5.358721 7.144022 5.398843 2.622247 22 H 4.340212 5.155810 6.893486 4.429479 2.765633 11 12 13 14 15 11 O 0.000000 12 O 2.255544 0.000000 13 O 3.975626 5.056356 0.000000 14 O 3.552496 3.560630 2.278035 0.000000 15 C 2.661872 1.458294 5.484248 3.925401 0.000000 16 H 3.686210 2.002995 6.429281 4.659853 1.094724 17 H 2.866987 2.082889 4.875186 3.229275 1.094158 18 H 2.462802 2.106947 5.792823 4.588469 1.095360 19 C 4.388054 4.506543 2.692775 1.448763 4.429243 20 H 4.906686 4.536238 3.732767 2.001486 4.331765 21 H 5.208656 5.494493 2.556590 2.095115 5.507429 22 H 4.013658 4.487257 2.818675 2.080363 4.169626 16 17 18 19 20 16 H 0.000000 17 H 1.816719 0.000000 18 H 1.817013 1.802480 0.000000 19 C 5.124608 3.472412 5.026953 0.000000 20 H 4.817562 3.339590 5.078571 1.094489 0.000000 21 H 6.212513 4.563528 6.076363 1.095475 1.814373 22 H 4.971101 3.179984 4.559296 1.094854 1.816508 21 22 21 H 0.000000 22 H 1.800340 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1401381 0.8200559 0.5489925 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2880388892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000036 -0.000086 0.000032 Rot= 1.000000 -0.000010 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201947944969 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.54D-04 Max=5.73D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.14D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.66D-05 Max=3.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.18D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=9.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.88D-07 Max=1.69D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.49D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008238846 0.001891894 0.004520005 2 6 0.002342632 -0.001670031 -0.000059831 3 6 -0.001920372 -0.004021820 -0.001872990 4 6 -0.001658089 -0.001618848 -0.003244645 5 1 -0.000981927 0.000404009 0.001037915 6 1 0.000400228 -0.000215511 -0.000051080 7 1 -0.000463106 -0.000455975 0.000030802 8 1 0.000228194 -0.000084055 -0.000574919 9 6 -0.005092386 0.001169737 0.001026333 10 6 0.003952535 0.000589310 0.001193527 11 8 0.000103038 0.000434009 -0.001229102 12 8 -0.003510308 0.002344071 -0.000747900 13 8 0.006180758 -0.000081912 0.000966465 14 8 0.005312461 0.001301445 0.000334910 15 6 0.001592785 0.001467712 -0.001550399 16 1 0.000255740 0.000030417 -0.000135287 17 1 0.000200164 0.000379153 -0.000193742 18 1 0.000178059 -0.000042384 -0.000105972 19 6 0.001036860 -0.001335318 0.000519772 20 1 -0.000066079 -0.000068905 0.000024852 21 1 0.000169206 -0.000342212 0.000087620 22 1 -0.000021548 -0.000074789 0.000023664 ------------------------------------------------------------------- Cartesian Forces: Max 0.008238846 RMS 0.002090429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.002185396 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 5.25889 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048470 1.104699 -0.435276 2 6 0 0.718869 1.260566 -0.605488 3 6 0 0.025538 2.158969 0.112618 4 6 0 -1.372948 2.263780 -0.339508 5 1 0 -3.029998 1.029089 -0.909428 6 1 0 0.370894 0.905631 -1.587846 7 1 0 0.360098 2.650806 1.023730 8 1 0 -1.775799 3.228023 -0.642484 9 6 0 -1.607142 -0.156005 0.232364 10 6 0 1.811593 0.463297 -0.046047 11 8 0 -1.203705 -0.282323 1.367546 12 8 0 -1.849503 -1.253445 -0.562845 13 8 0 2.615563 0.701017 0.817619 14 8 0 1.689978 -0.787151 -0.637489 15 6 0 -1.742083 -2.553068 0.090231 16 1 0 -2.294347 -3.206359 -0.592836 17 1 0 -0.683811 -2.823264 0.155598 18 1 0 -2.197100 -2.518281 1.086005 19 6 0 2.613354 -1.803603 -0.176715 20 1 0 2.469955 -2.610991 -0.901674 21 1 0 3.638104 -1.416831 -0.193606 22 1 0 2.332839 -2.105502 0.837618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.776946 0.000000 3 C 2.390226 1.342949 0.000000 4 C 1.344979 2.335140 1.473488 0.000000 5 H 1.092673 3.768283 3.414309 2.143615 0.000000 6 H 2.687260 1.100950 2.140491 2.538484 3.470095 7 H 3.212529 2.171598 1.088099 2.238673 4.226088 8 H 2.150765 3.177361 2.226628 1.088048 2.545503 9 C 1.493280 2.849385 2.835328 2.497447 2.175466 10 C 3.932300 1.463783 2.467888 3.670036 4.950409 11 O 2.426442 3.157477 3.007622 3.070068 3.199962 12 O 2.369959 3.594246 3.951784 3.556382 2.593000 13 O 4.846226 2.436345 3.054649 4.437273 5.912925 14 O 4.194756 2.266544 3.465926 4.333415 5.064667 15 C 3.708003 4.591743 5.032720 4.850047 3.935720 16 H 4.320938 5.388232 5.887807 5.552978 4.310502 17 H 4.200038 4.384566 5.032659 5.157330 4.634597 18 H 3.932222 5.063961 5.269181 5.057610 4.154432 19 C 5.500698 3.627954 4.741569 5.697430 6.356763 20 H 5.868563 4.259457 5.454950 6.232762 6.595432 21 H 6.225242 3.982466 5.092225 6.219230 7.138523 22 H 5.578666 4.002232 4.902547 5.848855 6.452739 6 7 8 9 10 6 H 0.000000 7 H 3.141032 0.000000 8 H 3.300834 2.769749 0.000000 9 C 2.890132 3.517738 3.499349 0.000000 10 C 2.156019 2.834864 4.568242 3.485513 0.000000 11 O 3.553159 3.341697 4.085345 1.211345 3.412655 12 O 3.262269 4.758439 4.482781 1.376762 4.076507 13 O 3.296462 2.988524 5.272734 4.348362 1.203660 14 O 2.347056 4.043239 5.304080 3.467851 1.388602 15 C 4.386709 5.689542 5.827436 2.405062 4.663222 16 H 5.000202 6.630667 6.455434 3.233863 5.533905 17 H 4.249312 5.639932 6.200600 2.823598 4.131487 18 H 5.046508 5.767374 6.015412 2.580137 5.122594 19 C 3.789441 5.134198 6.693195 4.549122 2.408055 20 H 4.152531 5.987084 7.224104 4.892414 3.258340 21 H 4.244101 5.364038 7.147482 5.411445 2.625413 22 H 4.335784 5.152553 6.893337 4.437378 2.766096 11 12 13 14 15 11 O 0.000000 12 O 2.255337 0.000000 13 O 3.981983 5.065809 0.000000 14 O 3.556461 3.570844 2.277870 0.000000 15 C 2.660388 1.458447 5.487007 3.927733 0.000000 16 H 3.685455 2.003162 6.431500 4.661482 1.094699 17 H 2.862776 2.083106 4.872853 3.226393 1.094175 18 H 2.462845 2.106975 5.796347 4.590928 1.095361 19 C 4.389644 4.513188 2.694778 1.448485 4.427504 20 H 4.905897 4.540424 3.734510 2.001137 4.327643 21 H 5.212237 5.502442 2.559970 2.094928 5.506180 22 H 4.013969 4.492135 2.820795 2.080206 4.167000 16 17 18 19 20 16 H 0.000000 17 H 1.816795 0.000000 18 H 1.816980 1.802420 0.000000 19 C 5.121173 3.467194 5.024510 0.000000 20 H 4.811281 3.333034 5.073545 1.094533 0.000000 21 H 6.209330 4.558393 6.074554 1.095441 1.814373 22 H 4.966783 3.174981 4.555483 1.094853 1.816440 21 22 21 H 0.000000 22 H 1.800391 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1422340 0.8167538 0.5478878 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.1402305869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000014 -0.000089 0.000020 Rot= 1.000000 -0.000012 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202805445430 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=5.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.63D-05 Max=3.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.13D-06 Max=3.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.01D-06 Max=9.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.86D-07 Max=1.66D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.46D-08 Max=2.55D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007497479 0.001734650 0.004128716 2 6 0.002103245 -0.001675545 -0.000058312 3 6 -0.001804119 -0.003801797 -0.001778760 4 6 -0.001579975 -0.001552346 -0.002913328 5 1 -0.000877305 0.000370943 0.000932838 6 1 0.000372668 -0.000208965 -0.000049194 7 1 -0.000422576 -0.000424696 0.000017288 8 1 0.000199360 -0.000086883 -0.000514054 9 6 -0.004790534 0.001116063 0.001057306 10 6 0.003673993 0.000508385 0.001093125 11 8 -0.000092322 0.000389599 -0.001027328 12 8 -0.003702719 0.002344610 -0.000588853 13 8 0.005795009 0.000102269 0.000764993 14 8 0.005187697 0.001130656 0.000301514 15 6 0.001577646 0.001442132 -0.001610160 16 1 0.000259526 0.000031388 -0.000146123 17 1 0.000198866 0.000385008 -0.000203520 18 1 0.000178886 -0.000057711 -0.000110895 19 6 0.001111273 -0.001285196 0.000556735 20 1 -0.000047594 -0.000068329 0.000030216 21 1 0.000168935 -0.000323938 0.000090594 22 1 -0.000012483 -0.000070298 0.000027203 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497479 RMS 0.001964744 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 = 0.000000015 at pt 70 Maximum DWI gradient std dev = 0.002180603 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 5.43418 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060554 1.107426 -0.428599 2 6 0 0.722242 1.257725 -0.605597 3 6 0 0.022590 2.152729 0.109703 4 6 0 -1.375480 2.261279 -0.344157 5 1 0 -3.047372 1.036144 -0.891956 6 1 0 0.378059 0.901463 -1.588849 7 1 0 0.352031 2.642629 1.024113 8 1 0 -1.772122 3.226579 -0.652357 9 6 0 -1.615001 -0.154163 0.234136 10 6 0 1.817581 0.464091 -0.044288 11 8 0 -1.203932 -0.281859 1.366395 12 8 0 -1.854309 -1.250475 -0.563497 13 8 0 2.622667 0.701259 0.818466 14 8 0 1.696466 -0.785820 -0.637128 15 6 0 -1.739438 -2.550660 0.087462 16 1 0 -2.289125 -3.205766 -0.595905 17 1 0 -0.679708 -2.815518 0.151418 18 1 0 -2.193534 -2.519607 1.083782 19 6 0 2.615293 -1.805727 -0.175740 20 1 0 2.469185 -2.612394 -0.901032 21 1 0 3.641583 -1.423125 -0.191751 22 1 0 2.332676 -2.106881 0.838227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.792468 0.000000 3 C 2.392053 1.342461 0.000000 4 C 1.344557 2.340067 1.473897 0.000000 5 H 1.092516 3.786964 3.416833 2.143889 0.000000 6 H 2.708401 1.100986 2.139417 2.544260 3.498196 7 H 3.207458 2.170477 1.088430 2.236489 4.219959 8 H 2.150365 3.178116 2.225956 1.088171 2.545914 9 C 1.493098 2.856797 2.831773 2.495225 2.176373 10 C 3.949874 1.464475 2.469252 3.676336 4.971273 11 O 2.426091 3.157406 3.001807 3.069684 3.199305 12 O 2.370745 3.596034 3.944331 3.551029 2.599983 13 O 4.863405 2.439103 3.060966 4.446407 5.931866 14 O 4.212252 2.264107 3.463335 4.336761 5.088073 15 C 3.708237 4.587373 5.022659 4.844947 3.941461 16 H 4.322483 5.384345 5.878382 5.548576 4.319303 17 H 4.199124 4.373767 5.017812 5.148160 4.640017 18 H 3.931965 5.062014 5.262201 5.056193 4.156434 19 C 5.514884 3.626728 4.740566 5.700454 6.376125 20 H 5.880373 4.256396 5.451038 6.232515 6.613948 21 H 6.242928 3.985069 5.096540 6.226474 7.161034 22 H 5.589015 3.999838 4.900156 5.850579 6.466611 6 7 8 9 10 6 H 0.000000 7 H 3.140049 0.000000 8 H 3.302493 2.768316 0.000000 9 C 2.899984 3.509320 3.498567 0.000000 10 C 2.156197 2.834669 4.570235 3.498911 0.000000 11 O 3.554773 3.330286 4.087461 1.211320 3.417017 12 O 3.265831 4.748127 4.478690 1.376731 4.085596 13 O 3.297501 2.994495 5.277758 4.362456 1.203644 14 O 2.343266 4.039987 5.303836 3.481940 1.388671 15 C 4.383031 5.676426 5.824507 2.404203 4.664597 16 H 4.996912 6.618450 6.453335 3.233526 5.535085 17 H 4.238318 5.622940 6.192443 2.822131 4.126813 18 H 5.045767 5.756053 6.017510 2.579133 5.124845 19 C 3.785627 5.133214 6.693331 4.559721 2.409502 20 H 4.146455 5.983627 7.221089 4.900213 3.259349 21 H 4.243369 5.369343 7.151231 5.424327 2.628747 22 H 4.331439 5.149307 6.893258 4.445469 2.766597 11 12 13 14 15 11 O 0.000000 12 O 2.255148 0.000000 13 O 3.988685 5.075668 0.000000 14 O 3.560953 3.581805 2.277720 0.000000 15 C 2.658927 1.458569 5.489745 3.930028 0.000000 16 H 3.684766 2.003316 6.433583 4.662914 1.094674 17 H 2.858393 2.083302 4.870149 3.222992 1.094197 18 H 2.463068 2.106964 5.800014 4.593435 1.095363 19 C 4.391678 4.520620 2.696939 1.448217 4.425820 20 H 4.905548 4.545476 3.736378 2.000778 4.323591 21 H 5.216255 5.511155 2.563539 2.094755 5.504968 22 H 4.014631 4.497678 2.823143 2.080057 4.164457 16 17 18 19 20 16 H 0.000000 17 H 1.816867 0.000000 18 H 1.816947 1.802369 0.000000 19 C 5.117613 3.461754 5.022035 0.000000 20 H 4.804863 3.326325 5.068436 1.094580 0.000000 21 H 6.206000 4.553029 6.072713 1.095404 1.814374 22 H 4.962391 3.169911 4.551617 1.094850 1.816370 21 22 21 H 0.000000 22 H 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1443842 0.8133986 0.5467665 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9909915193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000009 -0.000092 0.000008 Rot= 1.000000 -0.000014 -0.000004 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203607301261 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.50D-04 Max=5.60D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.60D-05 Max=3.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.08D-06 Max=2.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.01D-06 Max=9.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=1.84D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.44D-08 Max=2.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006807950 0.001591474 0.003761023 2 6 0.001882420 -0.001671737 -0.000059578 3 6 -0.001677584 -0.003590910 -0.001672283 4 6 -0.001485858 -0.001482459 -0.002607223 5 1 -0.000782562 0.000340613 0.000835485 6 1 0.000344243 -0.000202476 -0.000046548 7 1 -0.000383141 -0.000395732 0.000006985 8 1 0.000175962 -0.000088010 -0.000459324 9 6 -0.004503742 0.001060780 0.001079074 10 6 0.003409903 0.000433586 0.000984939 11 8 -0.000276351 0.000349418 -0.000837975 12 8 -0.003867019 0.002323849 -0.000436953 13 8 0.005411622 0.000274186 0.000574885 14 8 0.005046181 0.000964733 0.000271070 15 6 0.001556044 0.001405647 -0.001663315 16 1 0.000262008 0.000032216 -0.000156379 17 1 0.000196178 0.000388396 -0.000212067 18 1 0.000179072 -0.000072560 -0.000115736 19 6 0.001183867 -0.001224830 0.000593786 20 1 -0.000028506 -0.000067264 0.000035708 21 1 0.000168403 -0.000303865 0.000093580 22 1 -0.000003190 -0.000065055 0.000030847 ------------------------------------------------------------------- Cartesian Forces: Max 0.006807950 RMS 0.001846866 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 = 0.000000015 at pt 70 Maximum DWI gradient std dev = 0.002173794 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 5.60946 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072276 1.110097 -0.422105 2 6 0 0.725466 1.254703 -0.605718 3 6 0 0.019674 2.146433 0.106789 4 6 0 -1.378006 2.258733 -0.348596 5 1 0 -3.063947 1.043072 -0.875253 6 1 0 0.385104 0.897146 -1.589865 7 1 0 0.344237 2.634482 1.024320 8 1 0 -1.768631 3.225008 -0.661791 9 6 0 -1.622900 -0.152294 0.236062 10 6 0 1.823517 0.464810 -0.042609 11 8 0 -1.204415 -0.281414 1.365411 12 8 0 -1.859650 -1.247341 -0.563995 13 8 0 2.629745 0.701740 0.819122 14 8 0 1.703199 -0.784619 -0.636781 15 6 0 -1.736655 -2.548161 0.084413 16 1 0 -2.283510 -3.205125 -0.599403 17 1 0 -0.675367 -2.807201 0.146781 18 1 0 -2.189735 -2.521340 1.081320 19 6 0 2.617495 -1.807880 -0.174632 20 1 0 2.468778 -2.613864 -0.900226 21 1 0 3.645287 -1.429405 -0.189705 22 1 0 2.332704 -2.108237 0.838960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807487 0.000000 3 C 2.393737 1.342010 0.000000 4 C 1.344165 2.344948 1.474278 0.000000 5 H 1.092358 3.804877 3.419141 2.144200 0.000000 6 H 2.729052 1.101017 2.138432 2.550142 3.525325 7 H 3.202410 2.169366 1.088759 2.234324 4.213867 8 H 2.150000 3.178957 2.225326 1.088286 2.546420 9 C 1.492901 2.864098 2.828234 2.492960 2.177277 10 C 3.967066 1.465175 2.470633 3.682599 4.991492 11 O 2.425840 3.157443 2.996158 3.069251 3.198859 12 O 2.371256 3.597886 3.936941 3.545551 2.606378 13 O 4.880205 2.441765 3.067088 4.455319 5.950256 14 O 4.229686 2.261804 3.460956 4.340376 5.111067 15 C 3.708376 4.582586 5.012425 4.839665 3.947102 16 H 4.324025 5.379966 5.868776 5.544058 4.328089 17 H 4.197643 4.362069 5.002316 5.138364 4.644832 18 H 3.932101 5.059939 5.255406 5.054964 4.159021 19 C 5.528995 3.625607 4.739669 5.703651 6.395122 20 H 5.892169 4.253432 5.447258 6.232515 6.632108 21 H 6.260480 3.987839 5.100941 6.233866 7.183101 22 H 5.599268 3.997458 4.897795 5.852357 6.480209 6 7 8 9 10 6 H 0.000000 7 H 3.139103 0.000000 8 H 3.304366 2.766930 0.000000 9 C 2.909882 3.501014 3.497649 0.000000 10 C 2.156374 2.834446 4.572265 3.512303 0.000000 11 O 3.556576 3.319204 4.089362 1.211294 3.421658 12 O 3.269580 4.737975 4.474344 1.376687 4.095000 13 O 3.298457 3.000191 5.282585 4.376566 1.203628 14 O 2.339674 4.036865 5.303898 3.496373 1.388736 15 C 4.378950 5.663331 5.821282 2.403355 4.665721 16 H 4.993109 6.606249 6.451016 3.233292 5.535893 17 H 4.226431 5.605495 6.183571 2.820340 4.121450 18 H 5.044905 5.745151 6.019658 2.578398 5.127036 19 C 3.782013 5.132229 6.693683 4.570622 2.411006 20 H 4.140591 5.980191 7.218374 4.908391 3.260384 21 H 4.242886 5.374566 7.155203 5.437471 2.632211 22 H 4.327200 5.146041 6.893236 4.453763 2.767129 11 12 13 14 15 11 O 0.000000 12 O 2.254985 0.000000 13 O 3.995724 5.085922 0.000000 14 O 3.565979 3.593508 2.277587 0.000000 15 C 2.657514 1.458661 5.492460 3.932277 0.000000 16 H 3.684159 2.003455 6.435517 4.664128 1.094648 17 H 2.853866 2.083480 4.867081 3.219066 1.094223 18 H 2.463500 2.106915 5.803825 4.595977 1.095365 19 C 4.394182 4.528867 2.699239 1.447958 4.424223 20 H 4.905689 4.551453 3.738355 2.000414 4.319664 21 H 5.220717 5.520650 2.567262 2.094596 5.503822 22 H 4.015675 4.503915 2.825703 2.079916 4.162038 16 17 18 19 20 16 H 0.000000 17 H 1.816935 0.000000 18 H 1.816916 1.802328 0.000000 19 C 5.113958 3.456138 5.019552 0.000000 20 H 4.798366 3.319526 5.063282 1.094629 0.000000 21 H 6.202553 4.547483 6.070857 1.095366 1.814376 22 H 4.957971 3.164831 4.547729 1.094847 1.816299 21 22 21 H 0.000000 22 H 1.800511 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1465816 0.8099966 0.5456291 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.8403758146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000034 -0.000094 -0.000003 Rot= 1.000000 -0.000016 -0.000001 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204357425075 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.48D-04 Max=5.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=2.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.04D-06 Max=2.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.99D-07 Max=9.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.83D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=2.42D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.29D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006169238 0.001462879 0.003418673 2 6 0.001679452 -0.001660113 -0.000063983 3 6 -0.001543687 -0.003389096 -0.001557302 4 6 -0.001378700 -0.001409742 -0.002325407 5 1 -0.000697075 0.000313202 0.000745928 6 1 0.000315519 -0.000195990 -0.000043493 7 1 -0.000345020 -0.000368991 -0.000000565 8 1 0.000157403 -0.000087729 -0.000410298 9 6 -0.004234093 0.001004520 0.001092341 10 6 0.003159757 0.000364526 0.000872049 11 8 -0.000448531 0.000312535 -0.000662303 12 8 -0.004001726 0.002283522 -0.000293690 13 8 0.005034169 0.000432244 0.000396351 14 8 0.004890433 0.000805044 0.000243656 15 6 0.001528085 0.001360013 -0.001709199 16 1 0.000263137 0.000032982 -0.000165893 17 1 0.000192121 0.000389419 -0.000219289 18 1 0.000178647 -0.000086659 -0.000120445 19 6 0.001254426 -0.001155367 0.000630531 20 1 -0.000009028 -0.000065753 0.000041254 21 1 0.000167680 -0.000282266 0.000096537 22 1 0.000006270 -0.000059180 0.000034548 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169238 RMS 0.001736820 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 = 0.000000014 at pt 70 Maximum DWI gradient std dev = 0.002167577 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 5.78475 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083615 1.112717 -0.415805 2 6 0 0.728534 1.251504 -0.605858 3 6 0 0.016822 2.140088 0.103904 4 6 0 -1.380489 2.256154 -0.352818 5 1 0 -3.079724 1.049886 -0.859342 6 1 0 0.391973 0.892685 -1.590880 7 1 0 0.336766 2.626362 1.024382 8 1 0 -1.765271 3.223332 -0.670797 9 6 0 -1.630835 -0.150407 0.238138 10 6 0 1.829388 0.465449 -0.041035 11 8 0 -1.205172 -0.280990 1.364604 12 8 0 -1.865528 -1.244061 -0.564327 13 8 0 2.636766 0.702473 0.819573 14 8 0 1.710156 -0.783561 -0.636448 15 6 0 -1.733744 -2.545588 0.081074 16 1 0 -2.277508 -3.204436 -0.603353 17 1 0 -0.670806 -2.798331 0.141679 18 1 0 -2.185706 -2.523507 1.078607 19 6 0 2.619982 -1.810038 -0.173378 20 1 0 2.468793 -2.615394 -0.899235 21 1 0 3.649224 -1.435602 -0.187451 22 1 0 2.332951 -2.109544 0.839829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821979 0.000000 3 C 2.395293 1.341595 0.000000 4 C 1.343801 2.349750 1.474634 0.000000 5 H 1.092203 3.822006 3.421255 2.144540 0.000000 6 H 2.749137 1.101041 2.137533 2.556065 3.551414 7 H 3.197422 2.168271 1.089085 2.232196 4.207862 8 H 2.149665 3.179840 2.224733 1.088394 2.546999 9 C 1.492694 2.871290 2.824741 2.490670 2.178175 10 C 3.983843 1.465875 2.472007 3.688786 5.011046 11 O 2.425683 3.157606 2.990695 3.068774 3.198611 12 O 2.371503 3.599823 3.929662 3.539987 2.612183 13 O 4.896576 2.444307 3.072950 4.463940 5.968058 14 O 4.247029 2.259648 3.458790 4.344238 5.133631 15 C 3.708436 4.577401 5.002056 4.834230 3.952654 16 H 4.325573 5.375099 5.859019 5.539445 4.336857 17 H 4.195607 4.349497 4.986205 5.127962 4.649054 18 H 3.932660 5.057759 5.248838 5.053960 4.162217 19 C 5.543022 3.624590 4.738863 5.707003 6.413763 20 H 5.903977 4.250585 5.443625 6.232778 6.649956 21 H 6.277860 3.990744 5.105369 6.241348 7.204709 22 H 5.609425 3.995098 4.895448 5.854175 6.493554 6 7 8 9 10 6 H 0.000000 7 H 3.138197 0.000000 8 H 3.306383 2.765604 0.000000 9 C 2.919777 3.492861 3.496620 0.000000 10 C 2.156551 2.834180 4.574286 3.525672 0.000000 11 O 3.558549 3.308477 4.091069 1.211267 3.426595 12 O 3.273500 4.728030 4.469787 1.376630 4.104713 13 O 3.299327 3.005544 5.287141 4.390659 1.203613 14 O 2.336311 4.033873 5.304241 3.511126 1.388798 15 C 4.374451 5.650302 5.817795 2.402530 4.666602 16 H 4.988761 6.594100 6.448499 3.233169 5.536322 17 H 4.213651 5.587634 6.174010 2.818237 4.115412 18 H 5.043903 5.734715 6.021905 2.577959 5.129176 19 C 3.778630 5.131213 6.694228 4.581830 2.412550 20 H 4.134993 5.976775 7.215969 4.916984 3.261432 21 H 4.242666 5.379635 7.159333 5.450860 2.635761 22 H 4.323092 5.142725 6.893256 4.462270 2.767686 11 12 13 14 15 11 O 0.000000 12 O 2.254850 0.000000 13 O 4.003092 5.096550 0.000000 14 O 3.571544 3.605936 2.277476 0.000000 15 C 2.656170 1.458726 5.495147 3.934467 0.000000 16 H 3.683652 2.003576 6.437293 4.665104 1.094623 17 H 2.849227 2.083640 4.863661 3.214617 1.094253 18 H 2.464168 2.106828 5.807778 4.598540 1.095367 19 C 4.397178 4.537947 2.701656 1.447712 4.422749 20 H 4.906366 4.558405 3.740421 2.000049 4.315924 21 H 5.225626 5.530932 2.571096 2.094454 5.502774 22 H 4.017128 4.510869 2.828454 2.079783 4.159791 16 17 18 19 20 16 H 0.000000 17 H 1.816999 0.000000 18 H 1.816888 1.802300 0.000000 19 C 5.110247 3.450401 5.017085 0.000000 20 H 4.791857 3.312711 5.058129 1.094680 0.000000 21 H 6.199024 4.541808 6.069008 1.095327 1.814376 22 H 4.953574 3.159810 4.543858 1.094842 1.816227 21 22 21 H 0.000000 22 H 1.800577 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1488186 0.8065549 0.5444764 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6884550597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000060 -0.000095 -0.000015 Rot= 1.000000 -0.000019 0.000003 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205059680334 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=5.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.55D-05 Max=2.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.99D-06 Max=2.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.92D-07 Max=8.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.81D-07 Max=1.59D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.41D-08 Max=2.16D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=2.27D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005580146 0.001348804 0.003102741 2 6 0.001493698 -0.001642029 -0.000071660 3 6 -0.001405352 -0.003196307 -0.001437472 4 6 -0.001261837 -0.001334951 -0.002066704 5 1 -0.000620224 0.000288756 0.000664152 6 1 0.000287003 -0.000189499 -0.000040308 7 1 -0.000308423 -0.000344342 -0.000005826 8 1 0.000143020 -0.000086304 -0.000366470 9 6 -0.003982634 0.000947926 0.001097761 10 6 0.002923266 0.000300851 0.000757248 11 8 -0.000608629 0.000278053 -0.000501143 12 8 -0.004106028 0.002225931 -0.000160395 13 8 0.004666005 0.000575140 0.000229598 14 8 0.004723076 0.000652689 0.000219365 15 6 0.001493909 0.001307299 -0.001747269 16 1 0.000262877 0.000033782 -0.000174519 17 1 0.000186747 0.000388223 -0.000225122 18 1 0.000177638 -0.000099737 -0.000124966 19 6 0.001322739 -0.001078188 0.000666535 20 1 0.000010628 -0.000063851 0.000046777 21 1 0.000166834 -0.000259440 0.000099417 22 1 0.000015831 -0.000052805 0.000038258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005580146 RMS 0.001634548 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 = 0.000000013 at pt 70 Maximum DWI gradient std dev = 0.002165739 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 5.96003 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094554 1.115296 -0.409707 2 6 0 0.731441 1.248135 -0.606027 3 6 0 0.014067 2.133707 0.101075 4 6 0 -1.382893 2.253556 -0.356815 5 1 0 -3.094708 1.056601 -0.844241 6 1 0 0.398613 0.888085 -1.591888 7 1 0 0.329667 2.618271 1.024330 8 1 0 -1.761986 3.221573 -0.679386 9 6 0 -1.638803 -0.148508 0.240358 10 6 0 1.835180 0.466006 -0.039593 11 8 0 -1.206218 -0.280590 1.363978 12 8 0 -1.871936 -1.240660 -0.564485 13 8 0 2.643697 0.703463 0.819806 14 8 0 1.717314 -0.782662 -0.636127 15 6 0 -1.730716 -2.542957 0.077442 16 1 0 -2.271136 -3.203694 -0.607774 17 1 0 -0.666048 -2.788934 0.136111 18 1 0 -2.181455 -2.526129 1.075631 19 6 0 2.622773 -1.812175 -0.171968 20 1 0 2.469292 -2.616970 -0.898042 21 1 0 3.653399 -1.441644 -0.184979 22 1 0 2.333450 -2.110778 0.840848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.835919 0.000000 3 C 2.396736 1.341214 0.000000 4 C 1.343464 2.354439 1.474965 0.000000 5 H 1.092049 3.838339 3.423195 2.144900 0.000000 6 H 2.768585 1.101059 2.136720 2.561968 3.576405 7 H 3.192530 2.167201 1.089406 2.230121 4.201990 8 H 2.149356 3.180726 2.224171 1.088495 2.547632 9 C 1.492480 2.878374 2.821327 2.488376 2.179060 10 C 4.000172 1.466565 2.473351 3.694855 5.029916 11 O 2.425613 3.157918 2.985440 3.068263 3.198547 12 O 2.371507 3.601861 3.922542 3.534379 2.617411 13 O 4.912467 2.446710 3.078494 4.472208 5.985236 14 O 4.264252 2.257651 3.456837 4.348323 5.155750 15 C 3.708438 4.571841 4.991594 4.828675 3.958130 16 H 4.327134 5.369753 5.849142 5.534757 4.345607 17 H 4.193037 4.336089 4.969525 5.116986 4.652700 18 H 3.933670 5.055493 5.242533 5.053216 4.166040 19 C 5.556958 3.623678 4.738130 5.710489 6.432061 20 H 5.915824 4.247874 5.440156 6.233320 6.667542 21 H 6.295031 3.993749 5.109765 6.248861 7.225843 22 H 5.619489 3.992765 4.893102 5.856023 6.506666 6 7 8 9 10 6 H 0.000000 7 H 3.137338 0.000000 8 H 3.308477 2.764351 0.000000 9 C 2.929627 3.484904 3.495504 0.000000 10 C 2.156732 2.833857 4.576253 3.539005 0.000000 11 O 3.560678 3.298136 4.092598 1.211238 3.431839 12 O 3.277577 4.718341 4.465067 1.376561 4.114721 13 O 3.300113 3.010490 5.291360 4.404704 1.203599 14 O 2.333204 4.031008 5.304837 3.526173 1.388854 15 C 4.369526 5.637380 5.814084 2.401744 4.667244 16 H 4.983843 6.582038 6.445806 3.233161 5.536367 17 H 4.199994 5.569403 6.163791 2.815843 4.108728 18 H 5.042744 5.724790 6.024294 2.577835 5.131272 19 C 3.775508 5.130137 6.694938 4.593346 2.414111 20 H 4.129714 5.973379 7.213883 4.926023 3.262480 21 H 4.242718 5.384471 7.163549 5.464478 2.639353 22 H 4.319140 5.139330 6.893306 4.471004 2.768260 11 12 13 14 15 11 O 0.000000 12 O 2.254748 0.000000 13 O 4.010777 5.107526 0.000000 14 O 3.577644 3.619062 2.277387 0.000000 15 C 2.654916 1.458763 5.497803 3.936589 0.000000 16 H 3.683258 2.003680 6.438900 4.665826 1.094599 17 H 2.844509 2.083784 4.859906 3.209657 1.094287 18 H 2.465092 2.106707 5.811867 4.601108 1.095368 19 C 4.400688 4.547869 2.704161 1.447479 4.421438 20 H 4.907625 4.566372 3.742552 1.999689 4.312437 21 H 5.230984 5.541999 2.574990 2.094330 5.501859 22 H 4.019017 4.518555 2.831368 2.079657 4.157765 16 17 18 19 20 16 H 0.000000 17 H 1.817057 0.000000 18 H 1.816863 1.802283 0.000000 19 C 5.106525 3.444606 5.014663 0.000000 20 H 4.785411 3.305964 5.053027 1.094731 0.000000 21 H 6.195457 4.536068 6.067188 1.095287 1.814376 22 H 4.949260 3.154923 4.540045 1.094837 1.816156 21 22 21 H 0.000000 22 H 1.800647 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1510866 0.8030812 0.5433095 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.5353225599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000086 -0.000095 -0.000026 Rot= 1.000000 -0.000022 0.000007 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205717847785 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.45D-04 Max=5.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.52D-05 Max=2.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.95D-06 Max=2.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.86D-07 Max=8.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.79D-07 Max=1.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.39D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=2.28D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005039282 0.001248679 0.002813694 2 6 0.001324509 -0.001618698 -0.000082531 3 6 -0.001265426 -0.003012522 -0.001316238 4 6 -0.001138807 -0.001258971 -0.001829764 5 1 -0.000551393 0.000267206 0.000590053 6 1 0.000259140 -0.000183035 -0.000037197 7 1 -0.000273545 -0.000321630 -0.000009252 8 1 0.000132118 -0.000083970 -0.000327301 9 6 -0.003749550 0.000891642 0.001095971 10 6 0.002700314 0.000242230 0.000642985 11 8 -0.000756612 0.000245176 -0.000354895 12 8 -0.004179785 0.002153802 -0.000038242 13 8 0.004310219 0.000701919 0.000074817 14 8 0.004546801 0.000508516 0.000198311 15 6 0.001453696 0.001249758 -0.001777142 16 1 0.000261206 0.000034704 -0.000182123 17 1 0.000180137 0.000384991 -0.000229528 18 1 0.000176068 -0.000111532 -0.000129238 19 6 0.001388591 -0.000994850 0.000701331 20 1 0.000030251 -0.000061615 0.000052200 21 1 0.000165921 -0.000235712 0.000102167 22 1 0.000025428 -0.000046086 0.000041924 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039282 RMS 0.001539910 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 = 0.000000012 at pt 70 Maximum DWI gradient std dev = 0.002173093 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 6.13531 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105077 1.117841 -0.403816 2 6 0 0.734183 1.244602 -0.606234 3 6 0 0.011439 2.127301 0.098325 4 6 0 -1.385182 2.250951 -0.360577 5 1 0 -3.108905 1.063237 -0.829953 6 1 0 0.404978 0.883353 -1.592882 7 1 0 0.322987 2.610213 1.024189 8 1 0 -1.758726 3.219752 -0.687564 9 6 0 -1.646801 -0.146608 0.242714 10 6 0 1.840876 0.466475 -0.038305 11 8 0 -1.207567 -0.280217 1.363538 12 8 0 -1.878861 -1.237163 -0.564464 13 8 0 2.650508 0.704713 0.819809 14 8 0 1.724644 -0.781934 -0.635818 15 6 0 -1.727585 -2.540286 0.073516 16 1 0 -2.264417 -3.202895 -0.612675 17 1 0 -0.661123 -2.779047 0.130083 18 1 0 -2.176992 -2.529218 1.072386 19 6 0 2.625888 -1.814263 -0.170391 20 1 0 2.470334 -2.618583 -0.896627 21 1 0 3.657817 -1.447455 -0.182275 22 1 0 2.334231 -2.111914 0.842029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849287 0.000000 3 C 2.398081 1.340865 0.000000 4 C 1.343152 2.358982 1.475273 0.000000 5 H 1.091900 3.853865 3.424979 2.145274 0.000000 6 H 2.787335 1.101068 2.135991 2.567795 3.600249 7 H 3.187768 2.166161 1.089720 2.228113 4.196291 8 H 2.149071 3.181576 2.223635 1.088591 2.548297 9 C 1.492263 2.885353 2.818025 2.486100 2.179928 10 C 4.016020 1.467240 2.474641 3.700766 5.048085 11 O 2.425620 3.158396 2.980416 3.067724 3.198649 12 O 2.371291 3.604012 3.915628 3.528772 2.622085 13 O 4.927831 2.448955 3.083664 4.480063 6.001758 14 O 4.281324 2.255824 3.455096 4.352606 5.177407 15 C 3.708401 4.565933 4.981083 4.823031 3.963543 16 H 4.328714 5.363942 5.839180 5.530013 4.354337 17 H 4.189962 4.321897 4.952332 5.105476 4.655797 18 H 3.935146 5.053160 5.236524 5.052758 4.170501 19 C 5.570794 3.622867 4.737455 5.714090 6.450030 20 H 5.927741 4.245321 5.436866 6.234158 6.684920 21 H 6.311955 3.996818 5.114068 6.256345 7.246488 22 H 5.629467 3.990466 4.890746 5.857891 6.519573 6 7 8 9 10 6 H 0.000000 7 H 3.136531 0.000000 8 H 3.310585 2.763180 0.000000 9 C 2.939392 3.477186 3.494327 0.000000 10 C 2.156919 2.833460 4.578122 3.552285 0.000000 11 O 3.562950 3.288211 4.093969 1.211208 3.437399 12 O 3.281791 4.708955 4.460233 1.376481 4.125005 13 O 3.300818 3.014972 5.295181 4.418670 1.203587 14 O 2.330380 4.028266 5.305661 3.541482 1.388905 15 C 4.364173 5.624612 5.810185 2.401010 4.667657 16 H 4.978343 6.570099 6.442960 3.233270 5.536028 17 H 4.185493 5.550857 6.152956 2.813180 4.101434 18 H 5.041414 5.715414 6.026859 2.578040 5.133329 19 C 3.772672 5.128973 6.695791 4.605171 2.415669 20 H 4.124806 5.970004 7.212130 4.935540 3.263513 21 H 4.243047 5.389000 7.167781 5.478302 2.642940 22 H 4.315372 5.135832 6.893375 4.479980 2.768840 11 12 13 14 15 11 O 0.000000 12 O 2.254679 0.000000 13 O 4.018764 5.118816 0.000000 14 O 3.584272 3.632847 2.277322 0.000000 15 C 2.653769 1.458778 5.500425 3.938634 0.000000 16 H 3.682988 2.003767 6.440333 4.666283 1.094576 17 H 2.839747 2.083912 4.855842 3.204207 1.094326 18 H 2.466285 2.106553 5.816086 4.603664 1.095368 19 C 4.404726 4.558630 2.706721 1.447261 4.420332 20 H 4.909507 4.575386 3.744718 1.999338 4.309273 21 H 5.236788 5.553837 2.578890 2.094225 5.501115 22 H 4.021370 4.526981 2.834416 2.079537 4.156015 16 17 18 19 20 16 H 0.000000 17 H 1.817110 0.000000 18 H 1.816842 1.802279 0.000000 19 C 5.102842 3.438827 5.012316 0.000000 20 H 4.779112 3.299379 5.048033 1.094782 0.000000 21 H 6.191903 4.530336 6.065425 1.095247 1.814375 22 H 4.945095 3.150250 4.536335 1.094831 1.816085 21 22 21 H 0.000000 22 H 1.800719 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1533772 0.7995838 0.5421295 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3810957326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000114 -0.000093 -0.000037 Rot= 1.000000 -0.000024 0.000011 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206335590925 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=5.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.50D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.91D-06 Max=2.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.80D-07 Max=8.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.78D-07 Max=1.55D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.38D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=2.29D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004545045 0.001161531 0.002551426 2 6 0.001171182 -0.001591234 -0.000096332 3 6 -0.001126607 -0.002837738 -0.001196713 4 6 -0.001013153 -0.001182748 -0.001613161 5 1 -0.000489975 0.000248382 0.000523441 6 1 0.000232304 -0.000176650 -0.000034299 7 1 -0.000240557 -0.000300686 -0.000011281 8 1 0.000124009 -0.000080933 -0.000292241 9 6 -0.003534336 0.000836274 0.001087633 10 6 0.002490906 0.000188396 0.000531376 11 8 -0.000892586 0.000213257 -0.000223545 12 8 -0.004223497 0.002070144 0.000071762 13 8 0.003969532 0.000811994 -0.000067883 14 8 0.004364305 0.000373147 0.000180609 15 6 0.001407666 0.001189661 -0.001798609 16 1 0.000258117 0.000035829 -0.000188595 17 1 0.000172403 0.000379927 -0.000232500 18 1 0.000173955 -0.000121807 -0.000133199 19 6 0.001451767 -0.000907044 0.000734440 20 1 0.000049631 -0.000059101 0.000057446 21 1 0.000164988 -0.000211422 0.000104735 22 1 0.000034994 -0.000039177 0.000045489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545045 RMS 0.001452684 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 = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.002195230 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 6.31059 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115170 1.120361 -0.398133 2 6 0 0.736758 1.240915 -0.606487 3 6 0 0.008965 2.120884 0.095675 4 6 0 -1.387328 2.248355 -0.364096 5 1 0 -3.122327 1.069815 -0.816472 6 1 0 0.411023 0.878499 -1.593860 7 1 0 0.316766 2.602193 1.023983 8 1 0 -1.755445 3.217891 -0.695334 9 6 0 -1.654824 -0.144713 0.245196 10 6 0 1.846460 0.466853 -0.037190 11 8 0 -1.209229 -0.279875 1.363286 12 8 0 -1.886278 -1.233594 -0.564262 13 8 0 2.657171 0.706220 0.819575 14 8 0 1.732117 -0.781390 -0.635517 15 6 0 -1.724370 -2.537587 0.069299 16 1 0 -2.257385 -3.202029 -0.618058 17 1 0 -0.656066 -2.768709 0.123609 18 1 0 -2.172332 -2.532771 1.068866 19 6 0 2.629346 -1.816275 -0.168640 20 1 0 2.471976 -2.620219 -0.894977 21 1 0 3.662481 -1.452960 -0.179332 22 1 0 2.335325 -2.112930 0.843383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.862069 0.000000 3 C 2.399342 1.340545 0.000000 4 C 1.342864 2.363352 1.475558 0.000000 5 H 1.091755 3.868580 3.426624 2.145653 0.000000 6 H 2.805336 1.101069 2.135345 2.573498 3.622913 7 H 3.183167 2.165157 1.090026 2.226185 4.190802 8 H 2.148805 3.182358 2.223120 1.088682 2.548975 9 C 1.492046 2.892230 2.814868 2.483861 2.180776 10 C 4.031361 1.467893 2.475856 3.706481 5.065540 11 O 2.425693 3.159062 2.975647 3.067167 3.198899 12 O 2.370885 3.606285 3.908962 3.523207 2.626237 13 O 4.942628 2.451028 3.088414 4.487453 6.017596 14 O 4.298212 2.254174 3.453562 4.357059 5.198590 15 C 3.708342 4.559706 4.970563 4.817330 3.968907 16 H 4.330318 5.357684 5.829165 5.525232 4.363043 17 H 4.186415 4.306981 4.934690 5.093480 4.658376 18 H 3.937096 5.050774 5.230838 5.052601 4.175598 19 C 5.584526 3.622156 4.736822 5.717788 6.467685 20 H 5.939756 4.242943 5.433772 6.235309 6.702145 21 H 6.328595 3.999910 5.118220 6.263741 7.266634 22 H 5.639365 3.988210 4.888374 5.859775 6.532301 6 7 8 9 10 6 H 0.000000 7 H 3.135779 0.000000 8 H 3.312656 2.762099 0.000000 9 C 2.949036 3.469751 3.493111 0.000000 10 C 2.157117 2.832973 4.579856 3.565494 0.000000 11 O 3.565355 3.278735 4.095197 1.211177 3.443279 12 O 3.286122 4.699913 4.455336 1.376392 4.135536 13 O 3.301444 3.018940 5.298549 4.432528 1.203576 14 O 2.327862 4.025642 5.306686 3.557019 1.388949 15 C 4.358399 5.612041 5.806131 2.400338 4.667851 16 H 4.972253 6.558319 6.439976 3.233492 5.535309 17 H 4.170193 5.532058 6.141554 2.810277 4.093575 18 H 5.039900 5.706617 6.029620 2.578579 5.135348 19 C 3.770148 5.127694 6.696763 4.617304 2.417202 20 H 4.120315 5.966652 7.210719 4.945564 3.264519 21 H 4.243651 5.393148 7.171961 5.492310 2.646473 22 H 4.311814 5.132210 6.893453 4.489209 2.769418 11 12 13 14 15 11 O 0.000000 12 O 2.254643 0.000000 13 O 4.027040 5.130381 0.000000 14 O 3.591413 3.647238 2.277279 0.000000 15 C 2.652741 1.458771 5.503008 3.940596 0.000000 16 H 3.682844 2.003835 6.441588 4.666468 1.094554 17 H 2.834975 2.084027 4.851499 3.198301 1.094368 18 H 2.467750 2.106371 5.820422 4.606189 1.095366 19 C 4.409306 4.570218 2.709303 1.447060 4.419474 20 H 4.912049 4.585464 3.746889 1.999000 4.306504 21 H 5.243029 5.566419 2.582735 2.094139 5.500582 22 H 4.024208 4.536147 2.837561 2.079424 4.154596 16 17 18 19 20 16 H 0.000000 17 H 1.817156 0.000000 18 H 1.816825 1.802288 0.000000 19 C 5.099258 3.433143 5.010080 0.000000 20 H 4.773053 3.293055 5.043206 1.094832 0.000000 21 H 6.188420 4.524690 6.063748 1.095208 1.814372 22 H 4.941147 3.145877 4.532779 1.094825 1.816015 21 22 21 H 0.000000 22 H 1.800792 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1556819 0.7960710 0.5409379 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2259144387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000142 -0.000091 -0.000047 Rot= 1.000000 -0.000027 0.000015 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206916423817 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.42D-04 Max=5.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.87D-06 Max=2.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.74D-07 Max=8.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.76D-07 Max=1.54D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.37D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.23D-09 Max=2.29D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004095602 0.001086086 0.002315343 2 6 0.001032907 -0.001560639 -0.000112616 3 6 -0.000991337 -0.002671970 -0.001081587 4 6 -0.000888230 -0.001107221 -0.001415464 5 1 -0.000435372 0.000232045 0.000464041 6 1 0.000206790 -0.000170415 -0.000031696 7 1 -0.000209603 -0.000281336 -0.000012305 8 1 0.000118037 -0.000077367 -0.000260764 9 6 -0.003336011 0.000782381 0.001073421 10 6 0.002295068 0.000139100 0.000424161 11 8 -0.001016731 0.000181821 -0.000106696 12 8 -0.004238244 0.001978080 0.000168835 13 8 0.003646259 0.000905197 -0.000198480 14 8 0.004178247 0.000246995 0.000166369 15 6 0.001356086 0.001129154 -0.001811652 16 1 0.000253621 0.000037215 -0.000193855 17 1 0.000163682 0.000373243 -0.000234062 18 1 0.000171308 -0.000130370 -0.000136784 19 6 0.001512034 -0.000816481 0.000765385 20 1 0.000068570 -0.000056362 0.000062441 21 1 0.000164062 -0.000186912 0.000107067 22 1 0.000044460 -0.000032245 0.000048898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004238244 RMS 0.001372565 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 = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.002237035 at pt 71 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 6.48587 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124826 1.122867 -0.392655 2 6 0 0.739165 1.237082 -0.606799 3 6 0 0.006669 2.114472 0.093139 4 6 0 -1.389303 2.245781 -0.367365 5 1 0 -3.134991 1.076357 -0.803783 6 1 0 0.416715 0.873531 -1.594822 7 1 0 0.311040 2.594222 1.023729 8 1 0 -1.752107 3.216011 -0.702696 9 6 0 -1.662868 -0.142832 0.247790 10 6 0 1.851919 0.467137 -0.036267 11 8 0 -1.211213 -0.279570 1.363219 12 8 0 -1.894151 -1.229978 -0.563882 13 8 0 2.663661 0.707977 0.819096 14 8 0 1.739702 -0.781039 -0.635220 15 6 0 -1.721093 -2.534872 0.064802 16 1 0 -2.250082 -3.201086 -0.623917 17 1 0 -0.650919 -2.757971 0.116712 18 1 0 -2.167494 -2.536775 1.065073 19 6 0 2.633161 -1.818185 -0.166708 20 1 0 2.474269 -2.621866 -0.893078 21 1 0 3.667394 -1.458084 -0.176144 22 1 0 2.336763 -2.113804 0.844918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874256 0.000000 3 C 2.400530 1.340253 0.000000 4 C 1.342599 2.367526 1.475820 0.000000 5 H 1.091615 3.882490 3.428145 2.146029 0.000000 6 H 2.822552 1.101060 2.134780 2.579035 3.644379 7 H 3.178754 2.164195 1.090321 2.224347 4.185552 8 H 2.148557 3.183048 2.222619 1.088769 2.549648 9 C 1.491834 2.899009 2.811884 2.481679 2.181599 10 C 4.046169 1.468517 2.476975 3.711969 5.082273 11 O 2.425822 3.159934 2.971158 3.066601 3.199275 12 O 2.370318 3.608682 3.902581 3.517726 2.629908 13 O 4.956822 2.452919 3.092709 4.494336 6.032728 14 O 4.314889 2.252708 3.452230 4.361658 5.219288 15 C 3.708277 4.553192 4.960078 4.811601 3.974233 16 H 4.331943 5.351002 5.819128 5.520427 4.371719 17 H 4.182434 4.291416 4.916673 5.081051 4.660471 18 H 3.939514 5.048348 5.225489 5.052752 4.181315 19 C 5.598150 3.621541 4.736220 5.721565 6.485046 20 H 5.951900 4.240757 5.430890 6.236790 6.719273 21 H 6.344919 4.002988 5.122166 6.270994 7.286273 22 H 5.649194 3.986005 4.885983 5.861671 6.544879 6 7 8 9 10 6 H 0.000000 7 H 3.135084 0.000000 8 H 3.314648 2.761112 0.000000 9 C 2.958526 3.462638 3.491878 0.000000 10 C 2.157327 2.832382 4.581423 3.578614 0.000000 11 O 3.567884 3.269739 4.096298 1.211145 3.449480 12 O 3.290545 4.691256 4.450423 1.376296 4.146277 13 O 3.301996 3.022354 5.301424 4.446248 1.203568 14 O 2.325668 4.023130 5.307889 3.572744 1.388985 15 C 4.352216 5.599707 5.801954 2.399736 4.667836 16 H 4.965578 6.546730 6.436871 3.233822 5.534221 17 H 4.154154 5.513077 6.129641 2.807164 4.085208 18 H 5.038190 5.698419 6.032586 2.579450 5.137326 19 C 3.767955 5.126278 6.697835 4.629739 2.418688 20 H 4.116281 5.963328 7.209667 4.956116 3.265484 21 H 4.244525 5.396851 7.176031 5.506479 2.649905 22 H 4.308490 5.128454 6.893540 4.498704 2.769985 11 12 13 14 15 11 O 0.000000 12 O 2.254639 0.000000 13 O 4.035588 5.142174 0.000000 14 O 3.599046 3.662175 2.277258 0.000000 15 C 2.651840 1.458746 5.505552 3.942470 0.000000 16 H 3.682827 2.003885 6.442665 4.666384 1.094533 17 H 2.830226 2.084129 4.846914 3.191980 1.094413 18 H 2.469482 2.106164 5.824859 4.608665 1.095362 19 C 4.414434 4.582608 2.711869 1.446875 4.418911 20 H 4.915283 4.596609 3.749035 1.998680 4.304203 21 H 5.249699 5.579710 2.586465 2.094072 5.500302 22 H 4.027553 4.546042 2.840770 2.079316 4.153562 16 17 18 19 20 16 H 0.000000 17 H 1.817197 0.000000 18 H 1.816814 1.802308 0.000000 19 C 5.095834 3.427639 5.007989 0.000000 20 H 4.767330 3.287096 5.038607 1.094881 0.000000 21 H 6.185069 4.519215 6.062187 1.095171 1.814368 22 H 4.937490 3.141891 4.529427 1.094819 1.815948 21 22 21 H 0.000000 22 H 1.800865 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1579930 0.7925509 0.5397362 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0699400220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000170 -0.000086 -0.000056 Rot= 1.000000 -0.000030 0.000019 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207463666248 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.40D-04 Max=5.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.84D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.69D-07 Max=8.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.74D-07 Max=1.52D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.35D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=2.30D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003688891 0.001020917 0.002104431 2 6 0.000908764 -0.001527837 -0.000130809 3 6 -0.000861734 -0.002515228 -0.000973029 4 6 -0.000767033 -0.001033265 -0.001235306 5 1 -0.000386999 0.000217911 0.000411495 6 1 0.000182819 -0.000164406 -0.000029419 7 1 -0.000180789 -0.000263414 -0.000012672 8 1 0.000113611 -0.000073420 -0.000232397 9 6 -0.003153292 0.000730450 0.001054068 10 6 0.002112792 0.000094109 0.000322732 11 8 -0.001129272 0.000150575 -0.000003654 12 8 -0.004225609 0.001880701 0.000252440 13 8 0.003342232 0.000981792 -0.000317083 14 8 0.003991151 0.000130283 0.000155669 15 6 0.001299279 0.001070104 -0.001816445 16 1 0.000247753 0.000038891 -0.000197855 17 1 0.000154136 0.000365151 -0.000234269 18 1 0.000168129 -0.000137081 -0.000139929 19 6 0.001569157 -0.000724836 0.000793707 20 1 0.000086881 -0.000053443 0.000067115 21 1 0.000163161 -0.000162516 0.000109112 22 1 0.000053755 -0.000025438 0.000052099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225609 RMS 0.001299172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.002301757 at pt 71 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 6.66115 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134039 1.125365 -0.387377 2 6 0 0.741404 1.233113 -0.607177 3 6 0 0.004569 2.108080 0.090727 4 6 0 -1.391088 2.243242 -0.370378 5 1 0 -3.146919 1.082882 -0.791855 6 1 0 0.422025 0.868456 -1.595769 7 1 0 0.305838 2.586312 1.023438 8 1 0 -1.748688 3.214129 -0.709645 9 6 0 -1.670926 -0.140973 0.250485 10 6 0 1.857238 0.467326 -0.035548 11 8 0 -1.213525 -0.279308 1.363336 12 8 0 -1.902439 -1.226340 -0.563330 13 8 0 2.669957 0.709973 0.818368 14 8 0 1.747368 -0.780887 -0.634924 15 6 0 -1.717779 -2.532151 0.060037 16 1 0 -2.242561 -3.200051 -0.630235 17 1 0 -0.645727 -2.746885 0.109421 18 1 0 -2.162502 -2.541204 1.061009 19 6 0 2.637348 -1.819967 -0.164592 20 1 0 2.477258 -2.623508 -0.890924 21 1 0 3.672557 -1.462759 -0.172710 22 1 0 2.338572 -2.114519 0.846639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.885844 0.000000 3 C 2.401658 1.339986 0.000000 4 C 1.342354 2.371488 1.476058 0.000000 5 H 1.091482 3.895604 3.429557 2.146398 0.000000 6 H 2.838957 1.101041 2.134292 2.584375 3.664644 7 H 3.174550 2.163278 1.090605 2.222606 4.180565 8 H 2.148323 3.183627 2.222128 1.088853 2.550299 9 C 1.491628 2.905690 2.809101 2.479569 2.182396 10 C 4.060430 1.469107 2.477983 3.717205 5.098284 11 O 2.425994 3.161027 2.966970 3.066032 3.199753 12 O 2.369623 3.611196 3.896515 3.512365 2.633146 13 O 4.970388 2.454622 3.096523 4.500680 6.047142 14 O 4.331328 2.251429 3.451094 4.366377 5.239495 15 C 3.708217 4.546424 4.949663 4.805868 3.979526 16 H 4.333587 5.343923 5.809099 5.515612 4.380354 17 H 4.178062 4.275281 4.898359 5.068249 4.662122 18 H 3.942380 5.045888 5.220487 5.053205 4.187623 19 C 5.611662 3.621020 4.735638 5.725410 6.502133 20 H 5.964199 4.238777 5.428237 6.238616 6.736358 21 H 6.360898 4.006013 5.125858 6.278058 7.305401 22 H 5.658966 3.983864 4.883576 5.863581 6.557336 6 7 8 9 10 6 H 0.000000 7 H 3.134449 0.000000 8 H 3.316533 2.760219 0.000000 9 C 2.967835 3.455885 3.490646 0.000000 10 C 2.157552 2.831677 4.582798 3.591627 0.000000 11 O 3.570531 3.261254 4.097287 1.211111 3.455998 12 O 3.295032 4.683016 4.445539 1.376195 4.157190 13 O 3.302480 3.025188 5.303776 4.459806 1.203562 14 O 2.323810 4.020722 5.309251 3.588617 1.389013 15 C 4.345639 5.587650 5.797681 2.399208 4.667627 16 H 4.958329 6.535363 6.433656 3.234253 5.532780 17 H 4.137446 5.493987 6.117278 2.803874 4.076396 18 H 5.036271 5.690829 6.035754 2.580640 5.139260 19 C 3.766105 5.124710 6.698994 4.642471 2.420110 20 H 4.112737 5.960040 7.208987 4.967215 3.266397 21 H 4.245659 5.400050 7.179935 5.520781 2.653191 22 H 4.305422 5.124557 6.893636 4.508477 2.770534 11 12 13 14 15 11 O 0.000000 12 O 2.254665 0.000000 13 O 4.044392 5.154144 0.000000 14 O 3.607147 3.677587 2.277255 0.000000 15 C 2.651068 1.458708 5.508054 3.944254 0.000000 16 H 3.682930 2.003920 6.443568 4.666037 1.094514 17 H 2.825533 2.084221 4.842131 3.185294 1.094461 18 H 2.471463 2.105939 5.829381 4.611072 1.095356 19 C 4.420115 4.595765 2.714382 1.446708 4.418687 20 H 4.919232 4.608812 3.751121 1.998381 4.302442 21 H 5.256785 5.593662 2.590020 2.094025 5.500317 22 H 4.031423 4.556649 2.844006 2.079213 4.152968 16 17 18 19 20 16 H 0.000000 17 H 1.817231 0.000000 18 H 1.816809 1.802340 0.000000 19 C 5.092638 3.422403 5.006080 0.000000 20 H 4.762043 3.281607 5.034301 1.094927 0.000000 21 H 6.181919 4.513995 6.060777 1.095135 1.814362 22 H 4.934199 3.138379 4.526332 1.094813 1.815882 21 22 21 H 0.000000 22 H 1.800938 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1603039 0.7890312 0.5385261 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.9133455638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000198 -0.000081 -0.000064 Rot= 1.000000 -0.000032 0.000023 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207980422643 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.39D-04 Max=5.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.44D-05 Max=2.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.80D-06 Max=2.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.64D-07 Max=8.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.73D-07 Max=1.51D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.35D-08 Max=1.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.20D-09 Max=2.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003322602 0.000964531 0.001917340 2 6 0.000797697 -0.001493665 -0.000150235 3 6 -0.000739517 -0.002367491 -0.000872674 4 6 -0.000652055 -0.000961659 -0.001071414 5 1 -0.000344290 0.000205681 0.000365387 6 1 0.000160524 -0.000158704 -0.000027458 7 1 -0.000154184 -0.000246760 -0.000012674 8 1 0.000110224 -0.000069219 -0.000206726 9 6 -0.002984749 0.000680913 0.001030353 10 6 0.001943981 0.000053199 0.000228137 11 8 -0.001230472 0.000119397 0.000086502 12 8 -0.004187584 0.001780889 0.000322327 13 8 0.003058755 0.001042455 -0.000423946 14 8 0.003805340 0.000023067 0.000148526 15 6 0.001237617 0.001014021 -0.001813351 16 1 0.000240569 0.000040860 -0.000200584 17 1 0.000143942 0.000355846 -0.000233203 18 1 0.000164416 -0.000141872 -0.000142576 19 6 0.001622894 -0.000633666 0.000818996 20 1 0.000104398 -0.000050379 0.000071407 21 1 0.000162282 -0.000138546 0.000110825 22 1 0.000062814 -0.000018897 0.000055042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187584 RMS 0.001232057 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 = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.002389659 at pt 71 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 6.83643 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142813 1.127864 -0.382288 2 6 0 0.743476 1.229018 -0.607630 3 6 0 0.002680 2.101722 0.088444 4 6 0 -1.392670 2.240750 -0.373129 5 1 0 -3.158139 1.089407 -0.780648 6 1 0 0.426933 0.863282 -1.596702 7 1 0 0.301180 2.578477 1.023118 8 1 0 -1.745169 3.212266 -0.716176 9 6 0 -1.678989 -0.139142 0.253265 10 6 0 1.862407 0.467416 -0.035041 11 8 0 -1.216168 -0.279096 1.363631 12 8 0 -1.911093 -1.222700 -0.562618 13 8 0 2.676042 0.712192 0.817389 14 8 0 1.755083 -0.780941 -0.634621 15 6 0 -1.714455 -2.529428 0.055021 16 1 0 -2.234879 -3.198909 -0.636988 17 1 0 -0.640537 -2.735511 0.101771 18 1 0 -2.157382 -2.546019 1.056683 19 6 0 2.641915 -1.821599 -0.162292 20 1 0 2.480980 -2.625134 -0.888510 21 1 0 3.677968 -1.466922 -0.169032 22 1 0 2.340778 -2.115064 0.848548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.896839 0.000000 3 C 2.402734 1.339743 0.000000 4 C 1.342130 2.375229 1.476272 0.000000 5 H 1.091356 3.907944 3.430872 2.146752 0.000000 6 H 2.854540 1.101011 2.133880 2.589499 3.683724 7 H 3.170575 2.162407 1.090877 2.220966 4.175858 8 H 2.148100 3.184087 2.221643 1.088935 2.550916 9 C 1.491430 2.912274 2.806537 2.477546 2.183162 10 C 4.074133 1.469660 2.478868 3.722169 5.113578 11 O 2.426199 3.162354 2.963104 3.065471 3.200311 12 O 2.368831 3.613817 3.890782 3.507157 2.636001 13 O 4.983310 2.456136 3.099842 4.506467 6.060833 14 O 4.347506 2.250336 3.450144 4.371195 5.259210 15 C 3.708168 4.539432 4.939354 4.800151 3.984788 16 H 4.335240 5.336478 5.799104 5.510792 4.388930 17 H 4.173345 4.258665 4.879829 5.055137 4.663366 18 H 3.945664 5.043394 5.215827 5.053940 4.194476 19 C 5.625065 3.620588 4.735069 5.729311 6.518969 20 H 5.976681 4.237015 5.425825 6.240802 6.753452 21 H 6.376511 4.008953 5.129255 6.284891 7.324019 22 H 5.668697 3.981797 4.881162 5.865513 6.569704 6 7 8 9 10 6 H 0.000000 7 H 3.133874 0.000000 8 H 3.318295 2.759416 0.000000 9 C 2.976935 3.449521 3.489431 0.000000 10 C 2.157795 2.830849 4.583966 3.604513 0.000000 11 O 3.573287 3.253308 4.098176 1.211076 3.462829 12 O 3.299547 4.675216 4.440724 1.376093 4.168228 13 O 3.302901 3.027427 5.305591 4.473176 1.203560 14 O 2.322295 4.018411 5.310755 3.604595 1.389033 15 C 4.338688 5.575902 5.793335 2.398754 4.667240 16 H 4.950524 6.524242 6.430338 3.234770 5.531006 17 H 4.120147 5.474868 6.104531 2.800440 4.067209 18 H 5.034131 5.683846 6.039105 2.582131 5.141144 19 C 3.764607 5.122978 6.700231 4.655487 2.421450 20 H 4.109707 5.956796 7.208694 4.978870 3.267249 21 H 4.247037 5.402701 7.183633 5.535190 2.656291 22 H 4.302626 5.120523 6.893748 4.518534 2.771060 11 12 13 14 15 11 O 0.000000 12 O 2.254716 0.000000 13 O 4.053435 5.166240 0.000000 14 O 3.615688 3.693397 2.277268 0.000000 15 C 2.650423 1.458658 5.510515 3.945949 0.000000 16 H 3.683145 2.003939 6.444306 4.665445 1.094497 17 H 2.820925 2.084304 4.837196 3.178304 1.094512 18 H 2.473670 2.105699 5.833969 4.613393 1.095348 19 C 4.426349 4.609644 2.716807 1.446559 4.418847 20 H 4.923915 4.622048 3.753117 1.998107 4.301289 21 H 5.264272 5.608222 2.593342 2.093998 5.500668 22 H 4.035833 4.567943 2.847235 2.079113 4.152866 16 17 18 19 20 16 H 0.000000 17 H 1.817258 0.000000 18 H 1.816809 1.802383 0.000000 19 C 5.089738 3.417522 5.004392 0.000000 20 H 4.757289 3.276691 5.030351 1.094971 0.000000 21 H 6.179039 4.509118 6.059550 1.095102 1.814356 22 H 4.931346 3.135422 4.523548 1.094807 1.815820 21 22 21 H 0.000000 22 H 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1626092 0.7855187 0.5373093 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7563080505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000224 -0.000073 -0.000071 Rot= 1.000000 -0.000035 0.000027 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208469552887 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=5.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.77D-06 Max=2.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.60D-07 Max=8.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.72D-07 Max=1.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.34D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002994233 0.000915524 0.001752452 2 6 0.000698576 -0.001458902 -0.000170174 3 6 -0.000625985 -0.002228678 -0.000781562 4 6 -0.000545216 -0.000893037 -0.000922639 5 1 -0.000306695 0.000195056 0.000325230 6 1 0.000139976 -0.000153374 -0.000025773 7 1 -0.000129813 -0.000231238 -0.000012541 8 1 0.000107461 -0.000064871 -0.000183414 9 6 -0.002828920 0.000634080 0.001003098 10 6 0.001788371 0.000016138 0.000141109 11 8 -0.001320626 0.000088303 0.000164851 12 8 -0.004126470 0.001681239 0.000378561 13 8 0.002796596 0.001088244 -0.000519478 14 8 0.003622858 -0.000074754 0.000144883 15 6 0.001171540 0.000961967 -0.001802897 16 1 0.000232147 0.000043095 -0.000202069 17 1 0.000133283 0.000345513 -0.000230971 18 1 0.000160166 -0.000144739 -0.000144675 19 6 0.001673021 -0.000544350 0.000840893 20 1 0.000120979 -0.000047200 0.000075266 21 1 0.000161412 -0.000115281 0.000112167 22 1 0.000071570 -0.000012736 0.000057684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004126470 RMS 0.001170720 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 = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.002497696 at pt 71 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 7.01171 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151154 1.130368 -0.377377 2 6 0 0.745384 1.224805 -0.608165 3 6 0 0.001008 2.095412 0.086289 4 6 0 -1.394043 2.238314 -0.375616 5 1 0 -3.168685 1.095945 -0.770115 6 1 0 0.431427 0.858010 -1.597624 7 1 0 0.297075 2.570732 1.022769 8 1 0 -1.741545 3.210435 -0.722280 9 6 0 -1.687048 -0.137345 0.256115 10 6 0 1.867417 0.467409 -0.034750 11 8 0 -1.219140 -0.278940 1.364099 12 8 0 -1.920056 -1.219075 -0.561761 13 8 0 2.681907 0.714617 0.816162 14 8 0 1.762821 -0.781203 -0.634307 15 6 0 -1.711151 -2.526705 0.049775 16 1 0 -2.227101 -3.197645 -0.644145 17 1 0 -0.635399 -2.723909 0.093802 18 1 0 -2.152166 -2.551172 1.052107 19 6 0 2.646869 -1.823063 -0.159810 20 1 0 2.485461 -2.626730 -0.885838 21 1 0 3.683628 -1.470521 -0.165116 22 1 0 2.343401 -2.115429 0.850646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.907252 0.000000 3 C 2.403768 1.339522 0.000000 4 C 1.341925 2.378745 1.476464 0.000000 5 H 1.091237 3.919537 3.432101 2.147088 0.000000 6 H 2.869304 1.100970 2.133538 2.594395 3.701648 7 H 3.166841 2.161584 1.091137 2.219429 4.171441 8 H 2.147887 3.184425 2.221160 1.089015 2.551487 9 C 1.491243 2.918759 2.804208 2.475619 2.183896 10 C 4.087276 1.470174 2.479622 3.726851 5.128172 11 O 2.426426 3.163926 2.959579 3.064925 3.200923 12 O 2.367971 3.616528 3.885394 3.502125 2.638524 13 O 4.995584 2.457462 3.102665 4.511691 6.073805 14 O 4.363407 2.249429 3.449371 4.376094 5.278436 15 C 3.708133 4.532249 4.929178 4.794468 3.990015 16 H 4.336891 5.328698 5.789167 5.505972 4.397427 17 H 4.168330 4.241658 4.861166 5.041780 4.664245 18 H 3.949324 5.040863 5.211498 5.054930 4.201817 19 C 5.638361 3.620244 4.734511 5.733265 6.535576 20 H 5.989367 4.235480 5.423667 6.243359 6.770604 21 H 6.391742 4.011777 5.132326 6.291463 7.342137 22 H 5.678403 3.979818 4.878753 5.867477 6.582012 6 7 8 9 10 6 H 0.000000 7 H 3.133356 0.000000 8 H 3.319930 2.758693 0.000000 9 C 2.985802 3.443571 3.488246 0.000000 10 C 2.158057 2.829892 4.584921 3.617257 0.000000 11 O 3.576147 3.245927 4.098979 1.211039 3.469964 12 O 3.304054 4.667873 4.436011 1.375992 4.179345 13 O 3.303268 3.029071 5.306867 4.486341 1.203560 14 O 2.321123 4.016190 5.312391 3.620635 1.389044 15 C 4.331381 5.564490 5.788935 2.398374 4.666692 16 H 4.942189 6.513388 6.426924 3.235360 5.528929 17 H 4.102339 5.455796 6.091469 2.796895 4.057724 18 H 5.031754 5.677459 6.042613 2.583892 5.142970 19 C 3.763462 5.121080 6.701541 4.668777 2.422694 20 H 4.107202 5.953606 7.208802 4.991085 3.268031 21 H 4.248640 5.404770 7.187092 5.549680 2.659171 22 H 4.300117 5.116364 6.893889 4.528885 2.771559 11 12 13 14 15 11 O 0.000000 12 O 2.254789 0.000000 13 O 4.062702 5.178407 0.000000 14 O 3.624636 3.709526 2.277292 0.000000 15 C 2.649901 1.458600 5.512937 3.947560 0.000000 16 H 3.683458 2.003946 6.444892 4.664629 1.094481 17 H 2.816431 2.084378 4.832161 3.171074 1.094564 18 H 2.476069 2.105451 5.838604 4.615615 1.095336 19 C 4.433130 4.624194 2.719111 1.446430 4.419432 20 H 4.929341 4.636281 3.754996 1.997860 4.300806 21 H 5.272143 5.623329 2.596378 2.093991 5.501394 22 H 4.040795 4.579892 2.850426 2.079018 4.153304 16 17 18 19 20 16 H 0.000000 17 H 1.817279 0.000000 18 H 1.816813 1.802434 0.000000 19 C 5.087203 3.413082 5.002962 0.000000 20 H 4.753167 3.272447 5.026820 1.095012 0.000000 21 H 6.176498 4.504665 6.058541 1.095071 1.814349 22 H 4.929003 3.133099 4.521126 1.094802 1.815760 21 22 21 H 0.000000 22 H 1.801079 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1649048 0.7820190 0.5360874 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.5989984041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000250 -0.000065 -0.000076 Rot= 1.000000 -0.000037 0.000030 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208933656015 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.37D-04 Max=5.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.74D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.55D-07 Max=8.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.70D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.33D-08 Max=1.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=2.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002701085 0.000872597 0.001607979 2 6 0.000610201 -0.001424227 -0.000189891 3 6 -0.000521999 -0.002098649 -0.000700223 4 6 -0.000447825 -0.000827889 -0.000787949 5 1 -0.000273691 0.000185759 0.000290507 6 1 0.000121177 -0.000148480 -0.000024307 7 1 -0.000107660 -0.000216720 -0.000012445 8 1 0.000105005 -0.000060468 -0.000162191 9 6 -0.002684423 0.000590181 0.000973113 10 6 0.001645543 -0.000017322 0.000062085 11 8 -0.001400080 0.000057431 0.000232560 12 8 -0.004044779 0.001583957 0.000421511 13 8 0.002555998 0.001120522 -0.000604226 14 8 0.003445437 -0.000163403 0.000144605 15 6 0.001101548 0.000914579 -0.001785736 16 1 0.000222587 0.000045545 -0.000202372 17 1 0.000122340 0.000334312 -0.000227702 18 1 0.000155374 -0.000145750 -0.000146190 19 6 0.001719322 -0.000458045 0.000859118 20 1 0.000136513 -0.000043927 0.000078654 21 1 0.000160529 -0.000092956 0.000113111 22 1 0.000079968 -0.000007046 0.000059990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044779 RMS 0.001114636 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 = 0.000000006 at pt 71 Maximum DWI gradient std dev = 0.002619561 at pt 71 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 7.18699 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159075 1.132883 -0.372629 2 6 0 0.747131 1.220484 -0.608785 3 6 0 -0.000444 2.089163 0.084256 4 6 0 -1.395208 2.235942 -0.377839 5 1 0 -3.178596 1.102508 -0.760197 6 1 0 0.435502 0.852643 -1.598534 7 1 0 0.293526 2.563095 1.022387 8 1 0 -1.737816 3.208652 -0.727953 9 6 0 -1.695092 -0.135586 0.259021 10 6 0 1.872264 0.467304 -0.034676 11 8 0 -1.222436 -0.278846 1.364733 12 8 0 -1.929272 -1.215480 -0.560777 13 8 0 2.687544 0.717226 0.814690 14 8 0 1.770556 -0.781674 -0.633974 15 6 0 -1.707897 -2.523983 0.044320 16 1 0 -2.219294 -3.196240 -0.651667 17 1 0 -0.630361 -2.712141 0.085556 18 1 0 -2.146887 -2.556605 1.047293 19 6 0 2.652215 -1.824342 -0.157151 20 1 0 2.490721 -2.628283 -0.882913 21 1 0 3.689532 -1.473514 -0.160972 22 1 0 2.346459 -2.115612 0.852927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.917101 0.000000 3 C 2.404767 1.339320 0.000000 4 C 1.341737 2.382039 1.476633 0.000000 5 H 1.091125 3.930417 3.433255 2.147403 0.000000 6 H 2.883263 1.100919 2.133263 2.599060 3.718459 7 H 3.163357 2.160807 1.091384 2.217991 4.167319 8 H 2.147680 3.184647 2.220676 1.089094 2.552005 9 C 1.491065 2.925144 2.802120 2.473795 2.184597 10 C 4.099866 1.470647 2.480243 3.731248 5.142086 11 O 2.426664 3.165748 2.956408 3.064403 3.201566 12 O 2.367070 3.619304 3.880349 3.497285 2.640766 13 O 5.007216 2.458608 3.105000 4.516358 6.086075 14 O 4.379021 2.248703 3.448767 4.381058 5.297185 15 C 3.708109 4.524902 4.919157 4.788828 3.995202 16 H 4.338525 5.320617 5.779305 5.501154 4.405823 17 H 4.163065 4.224350 4.842450 5.028245 4.664798 18 H 3.953309 5.038287 5.207477 5.056138 4.209579 19 C 5.651559 3.619983 4.733962 5.737268 6.551982 20 H 6.002280 4.234177 5.421772 6.246297 6.787858 21 H 6.406583 4.014459 5.135049 6.297752 7.359765 22 H 5.688105 3.977937 4.876365 5.869487 6.594292 6 7 8 9 10 6 H 0.000000 7 H 3.132895 0.000000 8 H 3.321446 2.758040 0.000000 9 C 2.994417 3.438052 3.487100 0.000000 10 C 2.158338 2.828805 4.585663 3.629843 0.000000 11 O 3.579102 3.239131 4.099706 1.211002 3.477391 12 O 3.308509 4.660994 4.431427 1.375893 4.190492 13 O 3.303587 3.030131 5.307614 4.499284 1.203564 14 O 2.320288 4.014054 5.314151 3.636699 1.389045 15 C 4.323740 5.553437 5.784497 2.398062 4.666003 16 H 4.933351 6.502820 6.423417 3.236008 5.526579 17 H 4.084104 5.436850 6.078161 2.793274 4.048019 18 H 5.029126 5.671646 6.046241 2.585890 5.144731 19 C 3.762665 5.119016 6.702926 4.682325 2.423832 20 H 4.105226 5.950482 7.209324 5.003857 3.268738 21 H 4.250448 5.406238 7.190289 5.564227 2.661802 22 H 4.297901 5.112098 6.894075 4.539533 2.772030 11 12 13 14 15 11 O 0.000000 12 O 2.254881 0.000000 13 O 4.072180 5.190593 0.000000 14 O 3.633960 3.725892 2.277323 0.000000 15 C 2.649491 1.458536 5.515325 3.949096 0.000000 16 H 3.683855 2.003942 6.445346 4.663619 1.094466 17 H 2.812076 2.084445 4.827079 3.163673 1.094618 18 H 2.478621 2.105199 5.843270 4.617726 1.095322 19 C 4.440451 4.639359 2.721266 1.446319 4.420483 20 H 4.935514 4.651465 3.756731 1.997642 4.301051 21 H 5.280382 5.638917 2.599085 2.094002 5.502533 22 H 4.046315 4.592458 2.853554 2.078925 4.154325 16 17 18 19 20 16 H 0.000000 17 H 1.817294 0.000000 18 H 1.816822 1.802493 0.000000 19 C 5.085101 3.409164 5.001827 0.000000 20 H 4.749768 3.268963 5.023768 1.095049 0.000000 21 H 6.174366 4.500717 6.057787 1.095044 1.814341 22 H 4.927237 3.131480 4.519117 1.094797 1.815704 21 22 21 H 0.000000 22 H 1.801145 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1671883 0.7785366 0.5348619 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4415729498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000273 -0.000055 -0.000080 Rot= 1.000000 -0.000039 0.000033 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209375064707 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=5.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.11D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.71D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.51D-07 Max=7.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.69D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=1.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.17D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002440342 0.000834628 0.001482020 2 6 0.000531364 -0.001390252 -0.000208696 3 6 -0.000428009 -0.001977168 -0.000628717 4 6 -0.000360608 -0.000766556 -0.000666402 5 1 -0.000244785 0.000177545 0.000260685 6 1 0.000104076 -0.000144070 -0.000022989 7 1 -0.000087673 -0.000203094 -0.000012509 8 1 0.000102630 -0.000056088 -0.000142847 9 6 -0.002549976 0.000549357 0.000941201 10 6 0.001514940 -0.000047436 -0.000008748 11 8 -0.001469252 0.000026987 0.000290819 12 8 -0.003945144 0.001490809 0.000451821 13 8 0.002336702 0.001140870 -0.000678862 14 8 0.003274446 -0.000243217 0.000147471 15 6 0.001028194 0.000872084 -0.001762619 16 1 0.000212009 0.000048145 -0.000201581 17 1 0.000111283 0.000322386 -0.000223534 18 1 0.000150048 -0.000145029 -0.000147101 19 6 0.001761624 -0.000375669 0.000873477 20 1 0.000150913 -0.000040577 0.000081541 21 1 0.000159603 -0.000071762 0.000113634 22 1 0.000087958 -0.000001892 0.000061936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945144 RMS 0.001063273 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 = 0.000000006 at pt 71 Maximum DWI gradient std dev = 0.002747238 at pt 71 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 7.36227 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166593 1.135411 -0.368027 2 6 0 0.748722 1.216060 -0.609493 3 6 0 -0.001679 2.082983 0.082338 4 6 0 -1.396170 2.233640 -0.379800 5 1 0 -3.187912 1.109101 -0.750835 6 1 0 0.439155 0.847176 -1.599433 7 1 0 0.290526 2.555583 1.021966 8 1 0 -1.733991 3.206927 -0.733190 9 6 0 -1.703110 -0.133866 0.261968 10 6 0 1.876944 0.467101 -0.034815 11 8 0 -1.226050 -0.278820 1.365524 12 8 0 -1.938681 -1.211925 -0.559687 13 8 0 2.692955 0.720001 0.812979 14 8 0 1.778265 -0.782351 -0.633614 15 6 0 -1.704724 -2.521258 0.038681 16 1 0 -2.211528 -3.194680 -0.659516 17 1 0 -0.625471 -2.700270 0.077076 18 1 0 -2.141581 -2.562257 1.042260 19 6 0 2.657953 -1.825425 -0.154321 20 1 0 2.496769 -2.629780 -0.879744 21 1 0 3.695678 -1.475869 -0.156613 22 1 0 2.349966 -2.115614 0.855385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.926409 0.000000 3 C 2.405738 1.339137 0.000000 4 C 1.341565 2.385119 1.476779 0.000000 5 H 1.091021 3.940623 3.434342 2.147695 0.000000 6 H 2.896439 1.100858 2.133051 2.603499 3.734212 7 H 3.160127 2.160074 1.091620 2.216651 4.163492 8 H 2.147479 3.184764 2.220190 1.089172 2.552464 9 C 1.490898 2.931421 2.800278 2.472077 2.185263 10 C 4.111917 1.471081 2.480730 3.735365 5.155349 11 O 2.426906 3.167821 2.953602 3.063912 3.202218 12 O 2.366149 3.622117 3.875641 3.492649 2.642778 13 O 5.018222 2.459582 3.106865 4.520484 6.097665 14 O 4.394343 2.248152 3.448322 4.386076 5.315472 15 C 3.708094 4.517419 4.909308 4.783240 4.000335 16 H 4.340124 5.312271 5.769533 5.496336 4.414091 17 H 4.157598 4.206831 4.823759 5.014597 4.665066 18 H 3.957561 5.035656 5.203738 5.057522 4.217685 19 C 5.664667 3.619803 4.733424 5.741321 6.568211 20 H 6.015435 4.233106 5.420145 6.249622 6.805251 21 H 6.421036 4.016980 5.137409 6.303744 7.376922 22 H 5.697825 3.976167 4.874018 5.871561 6.606574 6 7 8 9 10 6 H 0.000000 7 H 3.132487 0.000000 8 H 3.322855 2.757443 0.000000 9 C 3.002759 3.432975 3.486000 0.000000 10 C 2.158639 2.827590 4.586200 3.642257 0.000000 11 O 3.582143 3.232936 4.100371 1.210964 3.485100 12 O 3.312864 4.654579 4.426991 1.375798 4.201621 13 O 3.303864 3.030627 5.307852 4.511994 1.203573 14 O 2.319780 4.011996 5.316032 3.652749 1.389039 15 C 4.315783 5.542760 5.780030 2.397811 4.665195 16 H 4.924040 6.492548 6.419817 3.236697 5.523994 17 H 4.065523 5.418104 6.064678 2.789609 4.038173 18 H 5.026229 5.666379 6.049946 2.588087 5.146421 19 C 3.762207 5.116794 6.704389 4.696119 2.424857 20 H 4.103772 5.947436 7.210267 5.017178 3.269367 21 H 4.252436 5.407098 7.193214 5.578808 2.664162 22 H 4.295981 5.107751 6.894325 4.550483 2.772476 11 12 13 14 15 11 O 0.000000 12 O 2.254987 0.000000 13 O 4.081857 5.202750 0.000000 14 O 3.643625 3.742417 2.277356 0.000000 15 C 2.649183 1.458470 5.517688 3.950569 0.000000 16 H 3.684318 2.003929 6.445691 4.662452 1.094453 17 H 2.807884 2.084505 4.822007 3.156175 1.094672 18 H 2.481287 2.104947 5.847951 4.619720 1.095306 19 C 4.448302 4.655077 2.723249 1.446228 4.422034 20 H 4.942431 4.667544 3.758301 1.997454 4.302072 21 H 5.288973 5.654921 2.601424 2.094032 5.504118 22 H 4.052400 4.605603 2.856598 2.078834 4.155967 16 17 18 19 20 16 H 0.000000 17 H 1.817302 0.000000 18 H 1.816835 1.802559 0.000000 19 C 5.083495 3.405843 5.001025 0.000000 20 H 4.747176 3.266321 5.021250 1.095082 0.000000 21 H 6.172707 4.497343 6.057320 1.095020 1.814335 22 H 4.926108 3.130625 4.517567 1.094793 1.815651 21 22 21 H 0.000000 22 H 1.801209 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1694585 0.7750750 0.5336339 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.2841664325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000295 -0.000044 -0.000083 Rot= 1.000000 -0.000041 0.000035 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209795850861 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.68D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.47D-07 Max=7.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.69D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=1.80D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002209125 0.000800664 0.001372657 2 6 0.000460877 -0.001357479 -0.000225970 3 6 -0.000344097 -0.001863917 -0.000566734 4 6 -0.000283777 -0.000709228 -0.000557141 5 1 -0.000219511 0.000170203 0.000235216 6 1 0.000088580 -0.000140175 -0.000021747 7 1 -0.000069762 -0.000190265 -0.000012804 8 1 0.000100188 -0.000051796 -0.000125221 9 6 -0.002424456 0.000511660 0.000908113 10 6 0.001395872 -0.000074473 -0.000071426 11 8 -0.001528637 -0.000002785 0.000340792 12 8 -0.003830223 0.001403122 0.000470365 13 8 0.002138043 0.001150989 -0.000744131 14 8 0.003110910 -0.000314621 0.000153204 15 6 0.000952076 0.000834376 -0.001734350 16 1 0.000200546 0.000050817 -0.000199807 17 1 0.000100270 0.000309864 -0.000218614 18 1 0.000144201 -0.000142745 -0.000147402 19 6 0.001799792 -0.000297894 0.000883855 20 1 0.000164127 -0.000037163 0.000083911 21 1 0.000158605 -0.000051837 0.000113728 22 1 0.000095500 0.000002685 0.000063505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003830223 RMS 0.001016121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002871827 at pt 71 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 7.53756 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.173727 1.137955 -0.363554 2 6 0 0.750161 1.211540 -0.610288 3 6 0 -0.002703 2.076881 0.080523 4 6 0 -1.396940 2.231413 -0.381506 5 1 0 -3.196679 1.115728 -0.741964 6 1 0 0.442392 0.841603 -1.600317 7 1 0 0.288063 2.548213 1.021494 8 1 0 -1.730082 3.205270 -0.737991 9 6 0 -1.711093 -0.132189 0.264946 10 6 0 1.881459 0.466803 -0.035160 11 8 0 -1.229973 -0.278866 1.366467 12 8 0 -1.948223 -1.208414 -0.558515 13 8 0 2.698144 0.722920 0.811036 14 8 0 1.785932 -0.783231 -0.633219 15 6 0 -1.701663 -2.518527 0.032880 16 1 0 -2.203873 -3.192951 -0.667647 17 1 0 -0.620772 -2.688356 0.068405 18 1 0 -2.136286 -2.568065 1.037023 19 6 0 2.664080 -1.826305 -0.151331 20 1 0 2.503605 -2.631210 -0.876345 21 1 0 3.702060 -1.477565 -0.152054 22 1 0 2.353931 -2.115442 0.858010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.935203 0.000000 3 C 2.406685 1.338970 0.000000 4 C 1.341407 2.387996 1.476904 0.000000 5 H 1.090925 3.950198 3.435372 2.147963 0.000000 6 H 2.908863 1.100787 2.132896 2.607722 3.748966 7 H 3.157150 2.159384 1.091845 2.215402 4.159954 8 H 2.147281 3.184788 2.219699 1.089249 2.552863 9 C 1.490741 2.937586 2.798678 2.470467 2.185893 10 C 4.123448 1.471476 2.481089 3.739211 5.167994 11 O 2.427144 3.170142 2.951167 3.063460 3.202859 12 O 2.365229 3.624932 3.871251 3.488216 2.644604 13 O 5.028623 2.460396 3.108285 4.524093 6.108604 14 O 4.409374 2.247767 3.448026 4.391140 5.333318 15 C 3.708081 4.509822 4.899644 4.777708 4.005404 16 H 4.341673 5.303691 5.759864 5.491515 4.422205 17 H 4.151977 4.189184 4.805168 5.000898 4.665088 18 H 3.962020 5.032953 5.200249 5.059036 4.226057 19 C 5.677698 3.619700 4.732901 5.745428 6.584292 20 H 6.028847 4.232266 5.418792 6.253336 6.822817 21 H 6.435104 4.019325 5.139403 6.309435 7.393630 22 H 5.707583 3.974517 4.871734 5.873720 6.618886 6 7 8 9 10 6 H 0.000000 7 H 3.132128 0.000000 8 H 3.324180 2.756886 0.000000 9 C 3.010809 3.428344 3.484950 0.000000 10 C 2.158960 2.826251 4.586546 3.654488 0.000000 11 O 3.585256 3.227354 4.100983 1.210925 3.493077 12 O 3.317071 4.648618 4.422715 1.375710 4.212685 13 O 3.304107 3.030590 5.307611 4.524466 1.203585 14 O 2.319583 4.010013 5.318033 3.668752 1.389023 15 C 4.307525 5.532469 5.775543 2.397614 4.664288 16 H 4.914287 6.482584 6.416125 3.237410 5.521211 17 H 4.046672 5.399630 6.051088 2.785932 4.028264 18 H 5.023044 5.661625 6.053683 2.590441 5.148036 19 C 3.762073 5.114429 6.705936 4.710144 2.425765 20 H 4.102824 5.944480 7.211640 5.031037 3.269915 21 H 4.254580 5.407354 7.195863 5.593403 2.666238 22 H 4.294354 5.103354 6.894662 4.561736 2.772900 11 12 13 14 15 11 O 0.000000 12 O 2.255104 0.000000 13 O 4.091721 5.214829 0.000000 14 O 3.653602 3.759026 2.277387 0.000000 15 C 2.648967 1.458402 5.520036 3.951994 0.000000 16 H 3.684832 2.003909 6.445954 4.661167 1.094441 17 H 2.803878 2.084558 4.817002 3.148651 1.094728 18 H 2.484022 2.104699 5.852637 4.621594 1.095288 19 C 4.456672 4.671288 2.725043 1.446155 4.424117 20 H 4.950084 4.684457 3.759692 1.997296 4.303913 21 H 5.297899 5.671275 2.603368 2.094080 5.506181 22 H 4.059053 4.619283 2.859544 2.078744 4.158264 16 17 18 19 20 16 H 0.000000 17 H 1.817305 0.000000 18 H 1.816852 1.802629 0.000000 19 C 5.082448 3.403185 5.000591 0.000000 20 H 4.745467 3.264590 5.019318 1.095112 0.000000 21 H 6.171583 4.494607 6.057176 1.094999 1.814329 22 H 4.925671 3.130586 4.516521 1.094789 1.815601 21 22 21 H 0.000000 22 H 1.801269 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1717152 0.7716361 0.5324046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1268882116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000315 -0.000033 -0.000084 Rot= 1.000000 -0.000043 0.000038 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210197840737 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.34D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.65D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.43D-07 Max=7.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.68D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.31D-08 Max=1.77D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002004548 0.000769942 0.001277983 2 6 0.000397627 -0.001326322 -0.000241195 3 6 -0.000270036 -0.001758502 -0.000513682 4 6 -0.000217123 -0.000655977 -0.000459352 5 1 -0.000197440 0.000163557 0.000213577 6 1 0.000074572 -0.000136818 -0.000020511 7 1 -0.000053812 -0.000178143 -0.000013369 8 1 0.000097598 -0.000047647 -0.000109186 9 6 -0.002306874 0.000477058 0.000874518 10 6 0.001287562 -0.000098694 -0.000126164 11 8 -0.001578815 -0.000031641 0.000383588 12 8 -0.003702652 0.001321809 0.000478194 13 8 0.001959010 0.001152602 -0.000800840 14 8 0.002955520 -0.000378092 0.000161477 15 6 0.000873831 0.000801096 -0.001701741 16 1 0.000188345 0.000053483 -0.000197169 17 1 0.000089436 0.000296859 -0.000213088 18 1 0.000137861 -0.000139099 -0.000147107 19 6 0.001833737 -0.000225170 0.000890227 20 1 0.000176127 -0.000033700 0.000085759 21 1 0.000157506 -0.000033273 0.000113393 22 1 0.000102571 0.000006670 0.000064690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702652 RMS 0.000972704 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 = 0.000000004 at pt 72 Maximum DWI gradient std dev = 0.002985291 at pt 71 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 7.71285 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180503 1.140514 -0.359192 2 6 0 0.751450 1.206925 -0.611167 3 6 0 -0.003528 2.070864 0.078798 4 6 0 -1.397530 2.229262 -0.382963 5 1 0 -3.204941 1.122390 -0.733520 6 1 0 0.445217 0.835914 -1.601182 7 1 0 0.286117 2.541002 1.020959 8 1 0 -1.726105 3.203687 -0.742361 9 6 0 -1.719029 -0.130554 0.267943 10 6 0 1.885809 0.466411 -0.035701 11 8 0 -1.234193 -0.278989 1.367553 12 8 0 -1.957842 -1.204950 -0.557282 13 8 0 2.703117 0.725965 0.808868 14 8 0 1.793542 -0.784309 -0.632782 15 6 0 -1.698741 -2.515786 0.026940 16 1 0 -2.196396 -3.191039 -0.676017 17 1 0 -0.616305 -2.676459 0.059583 18 1 0 -2.131038 -2.573964 1.031602 19 6 0 2.670594 -1.826977 -0.148191 20 1 0 2.511224 -2.632562 -0.872733 21 1 0 3.708675 -1.478591 -0.147313 22 1 0 2.358361 -2.115105 0.860792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943510 0.000000 3 C 2.407614 1.338818 0.000000 4 C 1.341261 2.390683 1.477009 0.000000 5 H 1.090836 3.959185 3.436351 2.148206 0.000000 6 H 2.920569 1.100708 2.132793 2.611742 3.762786 7 H 3.154425 2.158734 1.092059 2.214238 4.156699 8 H 2.147086 3.184737 2.219203 1.089327 2.553200 9 C 1.490594 2.943629 2.797313 2.468961 2.186488 10 C 4.134484 1.471833 2.481325 3.742800 5.180057 11 O 2.427373 3.172704 2.949107 3.063056 3.203470 12 O 2.364323 3.627714 3.867156 3.483985 2.646286 13 O 5.038448 2.461062 3.109290 4.527215 6.118927 14 O 4.424119 2.247540 3.447872 4.396244 5.350746 15 C 3.708062 4.502132 4.890173 4.772235 4.010394 16 H 4.343154 5.294912 5.750308 5.486687 4.430140 17 H 4.146248 4.171490 4.786746 4.987209 4.664901 18 H 3.966624 5.030164 5.196976 5.060634 4.234615 19 C 5.690665 3.619672 4.732401 5.749594 6.600249 20 H 6.042526 4.231652 5.417712 6.257441 6.840583 21 H 6.448799 4.021484 5.141031 6.314826 7.409913 22 H 5.717404 3.972998 4.869535 5.875983 6.631254 6 7 8 9 10 6 H 0.000000 7 H 3.131815 0.000000 8 H 3.325442 2.756354 0.000000 9 C 3.018551 3.424157 3.483953 0.000000 10 C 2.159298 2.824796 4.586717 3.666528 0.000000 11 O 3.588428 3.222393 4.101554 1.210885 3.501308 12 O 3.321076 4.643098 4.418602 1.375629 4.223641 13 O 3.304322 3.030055 5.306923 4.536695 1.203602 14 O 2.319676 4.008102 5.320154 3.684679 1.388999 15 C 4.298980 5.522575 5.771043 2.397462 4.663306 16 H 4.904121 6.472936 6.412340 3.238134 5.518274 17 H 4.027621 5.381496 6.037457 2.782274 4.018368 18 H 5.019553 5.657352 6.057407 2.592910 5.149570 19 C 3.762243 5.111936 6.707577 4.724385 2.426555 20 H 4.102358 5.941627 7.213443 5.045416 3.270382 21 H 4.256856 5.407022 7.198239 5.607995 2.668019 22 H 4.293012 5.098939 6.895108 4.573295 2.773307 11 12 13 14 15 11 O 0.000000 12 O 2.255230 0.000000 13 O 4.101765 5.226791 0.000000 14 O 3.663860 3.775648 2.277413 0.000000 15 C 2.648831 1.458334 5.522384 3.953390 0.000000 16 H 3.685383 2.003885 6.446165 4.659810 1.094430 17 H 2.800077 2.084605 4.812118 3.141173 1.094783 18 H 2.486786 2.104460 5.857320 4.623350 1.095268 19 C 4.465547 4.687930 2.726634 1.446100 4.426762 20 H 4.958461 4.702141 3.760892 1.997169 4.306606 21 H 5.307146 5.687913 2.604898 2.094144 5.508746 22 H 4.066273 4.633457 2.862382 2.078654 4.161242 16 17 18 19 20 16 H 0.000000 17 H 1.817303 0.000000 18 H 1.816870 1.802704 0.000000 19 C 5.082013 3.401249 5.000557 0.000000 20 H 4.744711 3.263829 5.018019 1.095137 0.000000 21 H 6.171051 4.492565 6.057386 1.094982 1.814324 22 H 4.925975 3.131405 4.516019 1.094785 1.815555 21 22 21 H 0.000000 22 H 1.801325 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1739591 0.7682214 0.5311747 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9698214139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000332 -0.000021 -0.000085 Rot= 1.000000 -0.000044 0.000039 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210582637421 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.33D-04 Max=4.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.62D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.40D-07 Max=7.65D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.31D-08 Max=1.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.14D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001823799 0.000741843 0.001196170 2 6 0.000340597 -0.001297093 -0.000253967 3 6 -0.000205363 -0.001660457 -0.000468793 4 6 -0.000160112 -0.000606759 -0.000372257 5 1 -0.000178174 0.000157467 0.000195262 6 1 0.000061918 -0.000134003 -0.000019221 7 1 -0.000039689 -0.000166652 -0.000014216 8 1 0.000094825 -0.000043682 -0.000094637 9 6 -0.002196393 0.000445459 0.000840986 10 6 0.001189170 -0.000120359 -0.000173312 11 8 -0.001620452 -0.000059357 0.000420242 12 8 -0.003564966 0.001247404 0.000476475 13 8 0.001798356 0.001147372 -0.000849805 14 8 0.002808678 -0.000434148 0.000171934 15 6 0.000794112 0.000771720 -0.001665589 16 1 0.000175557 0.000056068 -0.000193792 17 1 0.000078894 0.000283481 -0.000207096 18 1 0.000131068 -0.000134311 -0.000146242 19 6 0.001863433 -0.000157742 0.000892641 20 1 0.000186909 -0.000030199 0.000087089 21 1 0.000156281 -0.000016122 0.000112635 22 1 0.000109149 0.000010067 0.000065494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564966 RMS 0.000932600 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 = 0.000000004 at pt 72 Maximum DWI gradient std dev = 0.003080862 at pt 71 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 7.88814 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186943 1.143090 -0.354924 2 6 0 0.752594 1.202218 -0.612124 3 6 0 -0.004166 2.064935 0.077150 4 6 0 -1.397958 2.227189 -0.384182 5 1 0 -3.212742 1.129086 -0.725442 6 1 0 0.447640 0.830096 -1.602020 7 1 0 0.284666 2.533966 1.020349 8 1 0 -1.722078 3.202183 -0.746306 9 6 0 -1.726910 -0.128960 0.270950 10 6 0 1.889999 0.465927 -0.036426 11 8 0 -1.238699 -0.279192 1.368776 12 8 0 -1.967482 -1.201533 -0.556014 13 8 0 2.707887 0.729119 0.806484 14 8 0 1.801085 -0.785578 -0.632296 15 6 0 -1.695988 -2.513030 0.020883 16 1 0 -2.189162 -3.188936 -0.684585 17 1 0 -0.612107 -2.664636 0.050649 18 1 0 -2.125875 -2.579895 1.026016 19 6 0 2.677488 -1.827440 -0.144915 20 1 0 2.519612 -2.633825 -0.868926 21 1 0 3.715514 -1.478943 -0.142409 22 1 0 2.363259 -2.114614 0.863717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.951360 0.000000 3 C 2.408527 1.338680 0.000000 4 C 1.341127 2.393197 1.477095 0.000000 5 H 1.090754 3.967629 3.437285 2.148425 0.000000 6 H 2.931594 1.100621 2.132738 2.615574 3.775736 7 H 3.151945 2.158119 1.092263 2.213152 4.153714 8 H 2.146891 3.184630 2.218701 1.089404 2.553478 9 C 1.490456 2.949541 2.796172 2.467558 2.187047 10 C 4.145051 1.472156 2.481448 3.746149 5.191579 11 O 2.427590 3.175498 2.947422 3.062706 3.204036 12 O 2.363442 3.630424 3.863330 3.479945 2.647860 13 O 5.047732 2.461593 3.109913 4.529885 6.128672 14 O 4.438588 2.247460 3.447850 4.401386 5.367782 15 C 3.708029 4.494365 4.880901 4.766820 4.015290 16 H 4.344553 5.285964 5.740872 5.481848 4.437872 17 H 4.140456 4.153822 4.768557 4.973589 4.664542 18 H 3.971315 5.027271 5.193885 5.062270 4.243280 19 C 5.703581 3.619714 4.731930 5.753827 6.616107 20 H 6.056480 4.231256 5.416906 6.261932 6.858570 21 H 6.462137 4.023450 5.142304 6.319925 7.425798 22 H 5.727309 3.971615 4.867445 5.878372 6.643705 6 7 8 9 10 6 H 0.000000 7 H 3.131542 0.000000 8 H 3.326668 2.755831 0.000000 9 C 3.025966 3.420411 3.483008 0.000000 10 C 2.159653 2.823235 4.586734 3.678369 0.000000 11 O 3.591641 3.218059 4.102097 1.210844 3.509778 12 O 3.324824 4.638000 4.414652 1.375557 4.234448 13 O 3.304513 3.029061 5.305826 4.548683 1.203623 14 O 2.320039 4.006262 5.322398 3.700507 1.388968 15 C 4.290157 5.513084 5.766534 2.397348 4.662271 16 H 4.893570 6.463609 6.408462 3.238855 5.515223 17 H 4.008432 5.363766 6.023848 2.778664 4.008558 18 H 5.015734 5.653522 6.061073 2.595454 5.151024 19 C 3.762695 5.109335 6.709319 4.738829 2.427229 20 H 4.102346 5.938890 7.215675 5.060298 3.270770 21 H 4.259240 5.406123 7.200350 5.622570 2.669505 22 H 4.291943 5.094545 6.895686 4.585159 2.773703 11 12 13 14 15 11 O 0.000000 12 O 2.255361 0.000000 13 O 4.111983 5.238596 0.000000 14 O 3.674371 3.792220 2.277429 0.000000 15 C 2.648766 1.458267 5.524746 3.954776 0.000000 16 H 3.685958 2.003857 6.446358 4.658426 1.094420 17 H 2.796502 2.084647 4.807413 3.133810 1.094838 18 H 2.489538 2.104231 5.861998 4.624995 1.095246 19 C 4.474914 4.704945 2.728018 1.446063 4.429991 20 H 4.967546 4.720528 3.761893 1.997071 4.310179 21 H 5.316701 5.704776 2.606002 2.094225 5.511838 22 H 4.074060 4.648082 2.865112 2.078565 4.164924 16 17 18 19 20 16 H 0.000000 17 H 1.817295 0.000000 18 H 1.816891 1.802780 0.000000 19 C 5.082243 3.400084 5.000956 0.000000 20 H 4.744964 3.264082 5.017396 1.095159 0.000000 21 H 6.171161 4.491263 6.057981 1.094968 1.814321 22 H 4.927062 3.133115 4.516099 1.094782 1.815511 21 22 21 H 0.000000 22 H 1.801378 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1761915 0.7648312 0.5299449 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8130243383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000348 -0.000009 -0.000084 Rot= 1.000000 -0.000045 0.000041 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210951647422 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.33D-04 Max=4.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.36D-07 Max=7.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.68D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.30D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001664177 0.000715874 0.001125496 2 6 0.000288869 -0.001269999 -0.000264001 3 6 -0.000149441 -0.001569270 -0.000431209 4 6 -0.000111987 -0.000561446 -0.000295079 5 1 -0.000161351 0.000151822 0.000179806 6 1 0.000050478 -0.000131726 -0.000017824 7 1 -0.000027242 -0.000155722 -0.000015337 8 1 0.000091869 -0.000039932 -0.000081484 9 6 -0.002092316 0.000416728 0.000807990 10 6 0.001099867 -0.000139717 -0.000213311 11 8 -0.001654268 -0.000085751 0.000451676 12 8 -0.003419565 0.001180118 0.000466430 13 8 0.001654670 0.001136837 -0.000891835 14 8 0.002670533 -0.000483321 0.000184207 15 6 0.000713582 0.000745639 -0.001626641 16 1 0.000162335 0.000058505 -0.000189800 17 1 0.000068737 0.000269831 -0.000200768 18 1 0.000123871 -0.000128602 -0.000144844 19 6 0.001888898 -0.000095692 0.000891218 20 1 0.000196491 -0.000026672 0.000087912 21 1 0.000154914 -0.000000399 0.000111470 22 1 0.000115231 0.000012894 0.000065928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419565 RMS 0.000895442 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.003153456 at pt 71 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 8.06343 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193072 1.145682 -0.350731 2 6 0 0.753594 1.197418 -0.613153 3 6 0 -0.004630 2.059098 0.075565 4 6 0 -1.398238 2.225192 -0.385175 5 1 0 -3.220126 1.135814 -0.717672 6 1 0 0.449668 0.824133 -1.602823 7 1 0 0.283685 2.527124 1.019647 8 1 0 -1.718018 3.200760 -0.749838 9 6 0 -1.734726 -0.127406 0.273959 10 6 0 1.894033 0.465354 -0.037324 11 8 0 -1.243477 -0.279476 1.370130 12 8 0 -1.977092 -1.198158 -0.554733 13 8 0 2.712465 0.732367 0.803892 14 8 0 1.808554 -0.787032 -0.631752 15 6 0 -1.693429 -2.510256 0.014731 16 1 0 -2.182230 -3.186636 -0.693309 17 1 0 -0.608208 -2.652943 0.041635 18 1 0 -2.120834 -2.585799 1.020282 19 6 0 2.684754 -1.827696 -0.141516 20 1 0 2.528753 -2.634991 -0.864946 21 1 0 3.722572 -1.478626 -0.137364 22 1 0 2.368625 -2.113985 0.866771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.958781 0.000000 3 C 2.409426 1.338555 0.000000 4 C 1.341003 2.395553 1.477163 0.000000 5 H 1.090679 3.975571 3.438181 2.148622 0.000000 6 H 2.941972 1.100527 2.132724 2.619235 3.787878 7 H 3.149705 2.157537 1.092458 2.212137 4.150989 8 H 2.146697 3.184483 2.218193 1.089482 2.553697 9 C 1.490327 2.955311 2.795244 2.466253 2.187571 10 C 4.155177 1.472447 2.481469 3.749277 5.202596 11 O 2.427791 3.178509 2.946110 3.062419 3.204543 12 O 2.362594 3.633022 3.859741 3.476083 2.649359 13 O 5.056508 2.462004 3.110190 4.532139 6.137878 14 O 4.452793 2.247516 3.447955 4.406565 5.384453 15 C 3.707977 4.486536 4.871831 4.761464 4.020080 16 H 4.345855 5.276875 5.731564 5.476995 4.445378 17 H 4.134646 4.136246 4.750662 4.960092 4.664047 18 H 3.976034 5.024259 5.190942 5.063901 4.251979 19 C 5.716462 3.619825 4.731498 5.758133 6.631888 20 H 6.070711 4.231069 5.416370 6.266803 6.876791 21 H 6.475134 4.025222 5.143235 6.324743 7.441310 22 H 5.737318 3.970377 4.865488 5.880909 6.656259 6 7 8 9 10 6 H 0.000000 7 H 3.131306 0.000000 8 H 3.327883 2.755300 0.000000 9 C 3.033037 3.417098 3.482116 0.000000 10 C 2.160024 2.821578 4.586615 3.690007 0.000000 11 O 3.594877 3.214353 4.102621 1.210802 3.518475 12 O 3.328261 4.633304 4.410858 1.375493 4.245067 13 O 3.304686 3.027651 5.304359 4.560432 1.203649 14 O 2.320647 4.004494 5.324767 3.716215 1.388929 15 C 4.281062 5.504002 5.762021 2.397265 4.661207 16 H 4.882659 6.454611 6.404492 3.239561 5.512101 17 H 3.989160 5.346500 6.010320 2.775131 3.998902 18 H 5.011566 5.650105 6.064640 2.598033 5.152399 19 C 3.763406 5.106651 6.711172 4.753463 2.427791 20 H 4.102754 5.936282 7.218331 5.075661 3.271080 21 H 4.261709 5.404687 7.202208 5.637116 2.670696 22 H 4.291134 5.090209 6.896419 4.597326 2.774097 11 12 13 14 15 11 O 0.000000 12 O 2.255497 0.000000 13 O 4.122369 5.250213 0.000000 14 O 3.685111 3.808684 2.277433 0.000000 15 C 2.648763 1.458203 5.527141 3.956176 0.000000 16 H 3.686545 2.003828 6.446567 4.657064 1.094411 17 H 2.793172 2.084682 4.802939 3.126629 1.094892 18 H 2.492243 2.104015 5.866670 4.626539 1.095224 19 C 4.484758 4.722275 2.729191 1.446042 4.433823 20 H 4.977322 4.739553 3.762694 1.997002 4.314651 21 H 5.326551 5.721803 2.606678 2.094322 5.515475 22 H 4.082411 4.663118 2.867734 2.078474 4.169327 16 17 18 19 20 16 H 0.000000 17 H 1.817283 0.000000 18 H 1.816912 1.802857 0.000000 19 C 5.083180 3.399732 5.001817 0.000000 20 H 4.746275 3.265384 5.017485 1.095177 0.000000 21 H 6.171957 4.490736 6.058990 1.094958 1.814320 22 H 4.928966 3.135739 4.516792 1.094780 1.815471 21 22 21 H 0.000000 22 H 1.801428 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1784137 0.7614656 0.5287157 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6565338406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000360 0.000003 -0.000083 Rot= 1.000000 -0.000046 0.000042 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211306108822 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.30D-05 Max=2.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.57D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.33D-07 Max=7.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.30D-08 Max=1.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001523150 0.000691676 0.001064368 2 6 0.000241668 -0.001245168 -0.000271128 3 6 -0.000101514 -0.001484402 -0.000400027 4 6 -0.000071872 -0.000519854 -0.000227058 5 1 -0.000146648 0.000146537 0.000166781 6 1 0.000040115 -0.000129970 -0.000016277 7 1 -0.000016316 -0.000145290 -0.000016715 8 1 0.000088757 -0.000036417 -0.000069640 9 6 -0.001994035 0.000390671 0.000775905 10 6 0.001018803 -0.000156992 -0.000246700 11 8 -0.001681046 -0.000110694 0.000478709 12 8 -0.003268694 0.001119902 0.000449285 13 8 0.001526476 0.001122371 -0.000927687 14 8 0.002541042 -0.000526145 0.000197940 15 6 0.000632895 0.000722221 -0.001585575 16 1 0.000148834 0.000060737 -0.000185311 17 1 0.000059035 0.000256006 -0.000194221 18 1 0.000116332 -0.000122187 -0.000142958 19 6 0.001910202 -0.000038961 0.000886132 20 1 0.000204906 -0.000023133 0.000088249 21 1 0.000153391 0.000013914 0.000109920 22 1 0.000120817 0.000015182 0.000066008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268694 RMS 0.000860919 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 = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.003200165 at pt 71 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 8.23873 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198914 1.148289 -0.346601 2 6 0 0.754453 1.192524 -0.614244 3 6 0 -0.004936 2.053356 0.074030 4 6 0 -1.398388 2.223272 -0.385954 5 1 0 -3.227130 1.142568 -0.710154 6 1 0 0.451309 0.818008 -1.603579 7 1 0 0.283149 2.520490 1.018839 8 1 0 -1.713944 3.199420 -0.752972 9 6 0 -1.742469 -0.125890 0.276966 10 6 0 1.897917 0.464693 -0.038378 11 8 0 -1.248515 -0.279843 1.371610 12 8 0 -1.986627 -1.194820 -0.553460 13 8 0 2.716864 0.735696 0.801102 14 8 0 1.815944 -0.788663 -0.631145 15 6 0 -1.691087 -2.507462 0.008501 16 1 0 -2.175656 -3.184134 -0.702152 17 1 0 -0.604635 -2.641429 0.032575 18 1 0 -2.115950 -2.591625 1.014420 19 6 0 2.692383 -1.827746 -0.138009 20 1 0 2.538623 -2.636048 -0.860815 21 1 0 3.729840 -1.477651 -0.132200 22 1 0 2.374457 -2.113232 0.869939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.965800 0.000000 3 C 2.410315 1.338441 0.000000 4 C 1.340888 2.397766 1.477215 0.000000 5 H 1.090611 3.983051 3.439043 2.148796 0.000000 6 H 2.951739 1.100428 2.132748 2.622738 3.799272 7 H 3.147697 2.156985 1.092644 2.211187 4.148511 8 H 2.146503 3.184314 2.217680 1.089560 2.553861 9 C 1.490205 2.960927 2.794516 2.465040 2.188061 10 C 4.164892 1.472708 2.481397 3.752204 5.213147 11 O 2.427975 3.181723 2.945169 3.062201 3.204982 12 O 2.361782 3.635468 3.856357 3.472382 2.650809 13 O 5.064813 2.462307 3.110153 4.534014 6.146585 14 O 4.466747 2.247699 3.448180 4.411780 5.400786 15 C 3.707897 4.478658 4.862969 4.756166 4.024750 16 H 4.347050 5.267675 5.722393 5.472127 4.452641 17 H 4.128857 4.118822 4.733114 4.946770 4.663450 18 H 3.980731 5.021110 5.188117 5.065489 4.260643 19 C 5.729318 3.620000 4.731114 5.762519 6.647613 20 H 6.085219 4.231079 5.416100 6.272045 6.895256 21 H 6.487808 4.026802 5.143840 6.329293 7.456475 22 H 5.747452 3.969286 4.863685 5.883612 6.668936 6 7 8 9 10 6 H 0.000000 7 H 3.131102 0.000000 8 H 3.329110 2.754748 0.000000 9 C 3.039746 3.414210 3.481275 0.000000 10 C 2.160407 2.819838 4.586383 3.701437 0.000000 11 O 3.598114 3.211278 4.103138 1.210758 3.527383 12 O 3.331330 4.628989 4.407211 1.375439 4.255464 13 O 3.304845 3.025866 5.302559 4.571947 1.203679 14 O 2.321475 4.002799 5.327265 3.731787 1.388882 15 C 4.271699 5.495334 5.757505 2.397206 4.660135 16 H 4.871412 6.445949 6.400431 3.240243 5.508949 17 H 3.969852 5.329755 5.996930 2.771702 3.989460 18 H 5.007029 5.647071 6.068071 2.600610 5.153697 19 C 3.764348 5.103906 6.713143 4.768273 2.428246 20 H 4.103545 5.933814 7.221402 5.091482 3.271316 21 H 4.264243 5.402750 7.203828 5.651623 2.671600 22 H 4.290566 5.085973 6.897328 4.609796 2.774496 11 12 13 14 15 11 O 0.000000 12 O 2.255634 0.000000 13 O 4.132920 5.261612 0.000000 14 O 3.696056 3.824989 2.277424 0.000000 15 C 2.648816 1.458140 5.529587 3.957611 0.000000 16 H 3.687137 2.003799 6.446828 4.655769 1.094403 17 H 2.790105 2.084710 4.798746 3.119690 1.094946 18 H 2.494868 2.103815 5.871343 4.627996 1.095201 19 C 4.495068 4.739866 2.730158 1.446037 4.438276 20 H 4.987769 4.759149 3.763296 1.996960 4.320034 21 H 5.336685 5.738942 2.606929 2.094433 5.519671 22 H 4.091322 4.678525 2.870257 2.078382 4.174463 16 17 18 19 20 16 H 0.000000 17 H 1.817266 0.000000 18 H 1.816934 1.802935 0.000000 19 C 5.084865 3.400222 5.003167 0.000000 20 H 4.748684 3.267759 5.018320 1.095191 0.000000 21 H 6.173476 4.491014 6.060441 1.094951 1.814321 22 H 4.931716 3.139293 4.518129 1.094778 1.815433 21 22 21 H 0.000000 22 H 1.801474 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1806273 0.7581243 0.5274873 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5003700403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000371 0.000015 -0.000081 Rot= 1.000000 -0.000047 0.000043 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211647118464 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=4.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.29D-05 Max=2.22D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.55D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.29D-07 Max=7.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.29D-08 Max=1.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=2.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001398379 0.000668946 0.001011355 2 6 0.000198321 -0.001222633 -0.000275282 3 6 -0.000060772 -0.001405308 -0.000374377 4 6 -0.000038810 -0.000481745 -0.000167441 5 1 -0.000133770 0.000141545 0.000155802 6 1 0.000030699 -0.000128714 -0.000014549 7 1 -0.000006753 -0.000135303 -0.000018323 8 1 0.000085518 -0.000033148 -0.000059021 9 6 -0.001901075 0.000367090 0.000744976 10 6 0.000945209 -0.000172380 -0.000274002 11 8 -0.001701581 -0.000134111 0.000502057 12 8 -0.003114401 0.001066511 0.000426252 13 8 0.001412259 0.001105148 -0.000958097 14 8 0.002420004 -0.000563150 0.000212776 15 6 0.000552683 0.000700868 -0.001543002 16 1 0.000135202 0.000062720 -0.000180429 17 1 0.000049837 0.000242102 -0.000187555 18 1 0.000108518 -0.000115269 -0.000140638 19 6 0.001927465 0.000012603 0.000877608 20 1 0.000212200 -0.000019596 0.000088125 21 1 0.000151707 0.000026854 0.000108009 22 1 0.000125917 0.000016972 0.000065755 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114401 RMS 0.000828775 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 = 0.000000003 at pt 73 Maximum DWI gradient std dev = 0.003219809 at pt 71 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 8.41402 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.204492 1.150909 -0.342518 2 6 0 0.755172 1.187533 -0.615388 3 6 0 -0.005098 2.047710 0.072532 4 6 0 -1.398424 2.221426 -0.386534 5 1 0 -3.233793 1.149345 -0.702842 6 1 0 0.452571 0.811702 -1.604274 7 1 0 0.283030 2.514082 1.017911 8 1 0 -1.709871 3.198161 -0.755726 9 6 0 -1.750132 -0.124411 0.279965 10 6 0 1.901656 0.463948 -0.039575 11 8 0 -1.253801 -0.280294 1.373211 12 8 0 -1.996044 -1.191513 -0.552217 13 8 0 2.721098 0.739096 0.798121 14 8 0 1.823251 -0.790462 -0.630468 15 6 0 -1.688983 -2.504647 0.002212 16 1 0 -2.169489 -3.181431 -0.711076 17 1 0 -0.601409 -2.630144 0.023494 18 1 0 -2.111258 -2.597327 1.008446 19 6 0 2.700365 -1.827595 -0.134410 20 1 0 2.549198 -2.636990 -0.856556 21 1 0 3.737311 -1.476034 -0.126939 22 1 0 2.380751 -2.112372 0.873203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.972442 0.000000 3 C 2.411194 1.338337 0.000000 4 C 1.340780 2.399850 1.477253 0.000000 5 H 1.090548 3.990106 3.439875 2.148951 0.000000 6 H 2.960925 1.100324 2.132805 2.626099 3.809969 7 H 3.145914 2.156459 1.092823 2.210294 4.146268 8 H 2.146307 3.184141 2.217160 1.089639 2.553975 9 C 1.490090 2.966378 2.793972 2.463914 2.188518 10 C 4.174224 1.472943 2.481246 3.754948 5.223268 11 O 2.428143 3.185123 2.944592 3.062061 3.205344 12 O 2.361009 3.637724 3.853147 3.468826 2.652230 13 O 5.072681 2.462513 3.109838 4.535545 6.154829 14 O 4.480464 2.247996 3.448520 4.417031 5.416806 15 C 3.707786 4.470740 4.854315 4.750928 4.029292 16 H 4.348130 5.258388 5.713366 5.467242 4.459645 17 H 4.123130 4.101602 4.715964 4.933669 4.662783 18 H 3.985357 5.017811 5.185385 5.067000 4.269208 19 C 5.742162 3.620237 4.730787 5.766993 6.663296 20 H 6.099999 4.231273 5.416092 6.277647 6.913967 21 H 6.500179 4.028191 5.144140 6.333591 7.471316 22 H 5.757728 3.968348 4.862060 5.886502 6.681752 6 7 8 9 10 6 H 0.000000 7 H 3.130926 0.000000 8 H 3.330372 2.754161 0.000000 9 C 3.046074 3.411738 3.480483 0.000000 10 C 2.160801 2.818027 4.586057 3.712657 0.000000 11 O 3.601329 3.208835 4.103659 1.210714 3.536490 12 O 3.333977 4.625031 4.403697 1.375394 4.265608 13 O 3.304994 3.023749 5.300465 4.583233 1.203714 14 O 2.322496 4.001180 5.329892 3.747210 1.388829 15 C 4.262068 5.487087 5.752993 2.397168 4.659076 16 H 4.859847 6.437633 6.396284 3.240895 5.505808 17 H 3.950545 5.313583 5.983729 2.768401 3.980291 18 H 5.002100 5.644396 6.071335 2.603155 5.154923 19 C 3.765497 5.101129 6.715239 4.783248 2.428600 20 H 4.104680 5.931500 7.224875 5.107737 3.271481 21 H 4.266822 5.400348 7.205224 5.666082 2.672226 22 H 4.290218 5.081874 6.898431 4.622565 2.774909 11 12 13 14 15 11 O 0.000000 12 O 2.255774 0.000000 13 O 4.143634 5.272769 0.000000 14 O 3.707189 3.841091 2.277399 0.000000 15 C 2.648919 1.458081 5.532103 3.959105 0.000000 16 H 3.687728 2.003770 6.447174 4.654590 1.094396 17 H 2.787319 2.084732 4.794881 3.113050 1.094998 18 H 2.497385 2.103630 5.876021 4.629381 1.095177 19 C 4.505828 4.757669 2.730925 1.446046 4.443360 20 H 4.998868 4.779252 3.763704 1.996943 4.326336 21 H 5.347096 5.756142 2.606765 2.094558 5.524436 22 H 4.100790 4.694266 2.872689 2.078288 4.180340 16 17 18 19 20 16 H 0.000000 17 H 1.817246 0.000000 18 H 1.816955 1.803012 0.000000 19 C 5.087327 3.401578 5.005030 0.000000 20 H 4.752219 3.271217 5.019926 1.095202 0.000000 21 H 6.175749 4.492115 6.062356 1.094947 1.814325 22 H 4.935333 3.143783 4.520134 1.094776 1.815397 21 22 21 H 0.000000 22 H 1.801517 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1828333 0.7548068 0.5262601 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3445406242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000379 0.000026 -0.000079 Rot= 1.000000 -0.000047 0.000043 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211975656727 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=4.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.28D-05 Max=2.19D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.52D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.26D-07 Max=7.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.29D-08 Max=1.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=2.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001287736 0.000647460 0.000965165 2 6 0.000158272 -0.001202374 -0.000276480 3 6 -0.000026375 -0.001331449 -0.000353445 4 6 -0.000011863 -0.000446858 -0.000115475 5 1 -0.000122460 0.000136800 0.000146532 6 1 0.000022112 -0.000127922 -0.000012619 7 1 0.000001601 -0.000125709 -0.000020135 8 1 0.000082196 -0.000030127 -0.000049541 9 6 -0.001813029 0.000345774 0.000715399 10 6 0.000878330 -0.000186087 -0.000295817 11 8 -0.001716680 -0.000155972 0.000522302 12 8 -0.002958542 0.001019539 0.000398462 13 8 0.001310576 0.001086154 -0.000983701 14 8 0.002307116 -0.000594821 0.000228401 15 6 0.000473548 0.000681036 -0.001499442 16 1 0.000121577 0.000064419 -0.000175253 17 1 0.000041180 0.000228214 -0.000180857 18 1 0.000100503 -0.000108029 -0.000137936 19 6 0.001940835 0.000059237 0.000865905 20 1 0.000218428 -0.000016073 0.000087571 21 1 0.000149863 0.000038478 0.000105769 22 1 0.000130547 0.000018309 0.000065194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958542 RMS 0.000798799 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.003212747 at pt 71 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 8.58932 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209826 1.153541 -0.338471 2 6 0 0.755751 1.182442 -0.616571 3 6 0 -0.005130 2.042163 0.071059 4 6 0 -1.398361 2.219653 -0.386929 5 1 0 -3.240145 1.156137 -0.695692 6 1 0 0.453460 0.805194 -1.604893 7 1 0 0.283304 2.507917 1.016848 8 1 0 -1.705814 3.196983 -0.758119 9 6 0 -1.757707 -0.122964 0.282954 10 6 0 1.905257 0.463121 -0.040901 11 8 0 -1.259320 -0.280828 1.374929 12 8 0 -2.005304 -1.188229 -0.551023 13 8 0 2.725182 0.742559 0.794958 14 8 0 1.830476 -0.792420 -0.629717 15 6 0 -1.687136 -2.501811 -0.004120 16 1 0 -2.163773 -3.178531 -0.720050 17 1 0 -0.598548 -2.619132 0.014417 18 1 0 -2.106789 -2.602865 1.002380 19 6 0 2.708688 -1.827250 -0.130734 20 1 0 2.560448 -2.637808 -0.852194 21 1 0 3.744974 -1.473794 -0.121604 22 1 0 2.387500 -2.111421 0.876548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.978728 0.000000 3 C 2.412064 1.338243 0.000000 4 C 1.340679 2.401819 1.477277 0.000000 5 H 1.090491 3.996766 3.440680 2.149086 0.000000 6 H 2.969557 1.100216 2.132889 2.629329 3.820017 7 H 3.144348 2.155956 1.092995 2.209453 4.144249 8 H 2.146111 3.183978 2.216636 1.089718 2.554040 9 C 1.489982 2.971650 2.793600 2.462870 2.188943 10 C 4.183197 1.473155 2.481025 3.757530 5.232990 11 O 2.428294 3.188690 2.944377 3.062006 3.205621 12 O 2.360273 3.639753 3.850079 3.465395 2.653641 13 O 5.080145 2.462635 3.109277 4.536768 6.162647 14 O 4.493955 2.248397 3.448970 4.422320 5.432534 15 C 3.707640 4.462792 4.845874 4.745751 4.033695 16 H 4.349088 5.249039 5.704493 5.462345 4.466376 17 H 4.117500 4.084635 4.699258 4.920835 4.662075 18 H 3.989872 5.014348 5.182723 5.068405 4.277621 19 C 5.755002 3.620531 4.730527 5.771560 6.678951 20 H 6.115043 4.231638 5.416337 6.283594 6.932920 21 H 6.512263 4.029397 5.144157 6.337653 7.485854 22 H 5.768159 3.967562 4.860633 5.889594 6.694720 6 7 8 9 10 6 H 0.000000 7 H 3.130774 0.000000 8 H 3.331689 2.753527 0.000000 9 C 3.052000 3.409672 3.479738 0.000000 10 C 2.161203 2.816160 4.585656 3.723665 0.000000 11 O 3.604497 3.207026 4.104196 1.210669 3.545784 12 O 3.336150 4.621411 4.400303 1.375358 4.275472 13 O 3.305136 3.021340 5.298110 4.594298 1.203753 14 O 2.323685 3.999643 5.332652 3.762472 1.388769 15 C 4.252165 5.479269 5.748488 2.397145 4.658053 16 H 4.847981 6.429673 6.392054 3.241510 5.502715 17 H 3.931272 5.298034 5.970766 2.765251 3.971446 18 H 4.996761 5.642061 6.074403 2.605636 5.156085 19 C 3.766823 5.098343 6.717467 4.798375 2.428862 20 H 4.106119 5.929350 7.228736 5.124398 3.271579 21 H 4.269426 5.397523 7.206414 5.680485 2.672585 22 H 4.290071 5.077954 6.899748 4.635629 2.775344 11 12 13 14 15 11 O 0.000000 12 O 2.255915 0.000000 13 O 4.154509 5.283663 0.000000 14 O 3.718490 3.856950 2.277358 0.000000 15 C 2.649069 1.458023 5.534709 3.960679 0.000000 16 H 3.688312 2.003743 6.447641 4.653569 1.094390 17 H 2.784830 2.084746 4.791387 3.106757 1.095048 18 H 2.499770 2.103462 5.880717 4.630713 1.095154 19 C 4.517026 4.775636 2.731501 1.446068 4.449081 20 H 5.010594 4.799799 3.763924 1.996950 4.333554 21 H 5.357774 5.773357 2.606201 2.094697 5.529778 22 H 4.110810 4.710305 2.875046 2.078190 4.186960 16 17 18 19 20 16 H 0.000000 17 H 1.817223 0.000000 18 H 1.816976 1.803087 0.000000 19 C 5.090592 3.403815 5.007428 0.000000 20 H 4.756901 3.275762 5.022326 1.095209 0.000000 21 H 6.178800 4.494051 6.064757 1.094945 1.814330 22 H 4.939832 3.149210 4.522829 1.094775 1.815363 21 22 21 H 0.000000 22 H 1.801558 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1850325 0.7515127 0.5250342 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1890461966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000385 0.000037 -0.000076 Rot= 1.000000 -0.000048 0.000043 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212292608733 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.26D-05 Max=2.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.23D-07 Max=7.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.29D-08 Max=1.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001189318 0.000627080 0.000924659 2 6 0.000121086 -0.001184309 -0.000274816 3 6 0.000002493 -0.001262309 -0.000336475 4 6 0.000009879 -0.000414928 -0.000070436 5 1 -0.000112503 0.000132264 0.000138675 6 1 0.000014247 -0.000127561 -0.000010470 7 1 0.000008893 -0.000116466 -0.000022125 8 1 0.000078834 -0.000027350 -0.000041116 9 6 -0.001729555 0.000326465 0.000687273 10 6 0.000817485 -0.000198252 -0.000312706 11 8 -0.001727130 -0.000176291 0.000539939 12 8 -0.002802761 0.000978491 0.000366985 13 8 0.001220027 0.001066171 -0.001005097 14 8 0.002202002 -0.000621645 0.000244512 15 6 0.000396047 0.000662277 -0.001455344 16 1 0.000108090 0.000065819 -0.000169865 17 1 0.000033080 0.000214428 -0.000174198 18 1 0.000092361 -0.000100626 -0.000134910 19 6 0.001950499 0.000101228 0.000851310 20 1 0.000223649 -0.000012580 0.000086621 21 1 0.000147863 0.000048853 0.000103230 22 1 0.000134730 0.000019242 0.000064354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002802761 RMS 0.000770819 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.003181136 at pt 71 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 8.76462 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214935 1.156182 -0.334450 2 6 0 0.756191 1.177248 -0.617783 3 6 0 -0.005046 2.036717 0.069603 4 6 0 -1.398212 2.217949 -0.387153 5 1 0 -3.246216 1.162938 -0.688670 6 1 0 0.453982 0.798466 -1.605420 7 1 0 0.283947 2.502013 1.015637 8 1 0 -1.701788 3.195883 -0.760172 9 6 0 -1.765188 -0.121550 0.285929 10 6 0 1.908725 0.462214 -0.042339 11 8 0 -1.265063 -0.281447 1.376760 12 8 0 -2.014374 -1.184960 -0.549893 13 8 0 2.729127 0.746077 0.791621 14 8 0 1.837617 -0.794529 -0.628886 15 6 0 -1.685559 -2.498956 -0.010479 16 1 0 -2.158546 -3.175438 -0.729042 17 1 0 -0.596064 -2.608433 0.005367 18 1 0 -2.102572 -2.608205 0.996237 19 6 0 2.717338 -1.826717 -0.126998 20 1 0 2.572341 -2.638493 -0.847753 21 1 0 3.752821 -1.470954 -0.116219 22 1 0 2.394698 -2.110397 0.879958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.984679 0.000000 3 C 2.412926 1.338158 0.000000 4 C 1.340583 2.403685 1.477289 0.000000 5 H 1.090439 4.003060 3.441461 2.149205 0.000000 6 H 2.977658 1.100107 2.132997 2.632439 3.829457 7 H 3.142993 2.155476 1.093160 2.208658 4.142443 8 H 2.145912 3.183838 2.216107 1.089797 2.554063 9 C 1.489880 2.976730 2.793387 2.461902 2.189337 10 C 4.191837 1.473345 2.480748 3.759965 5.242345 11 O 2.428431 3.192407 2.944518 3.062041 3.205809 12 O 2.359573 3.641520 3.847126 3.462070 2.655055 13 O 5.087237 2.462682 3.108499 4.537714 6.170070 14 O 4.507232 2.248891 3.449528 4.427646 5.447991 15 C 3.707456 4.454821 4.837651 4.740637 4.037952 16 H 4.349921 5.239651 5.695783 5.457437 4.472824 17 H 4.112000 4.067959 4.683038 4.908307 4.661355 18 H 3.994241 5.010712 5.180112 5.069679 4.285831 19 C 5.767845 3.620880 4.730343 5.776223 6.694586 20 H 6.130338 4.232159 5.416830 6.289871 6.952107 21 H 6.524077 4.030426 5.143914 6.341494 7.500107 22 H 5.778758 3.966931 4.859423 5.892903 6.707848 6 7 8 9 10 6 H 0.000000 7 H 3.130643 0.000000 8 H 3.333077 2.752835 0.000000 9 C 3.057506 3.408006 3.479038 0.000000 10 C 2.161612 2.814249 4.585198 3.734458 0.000000 11 O 3.607593 3.205852 4.104757 1.210622 3.555250 12 O 3.337798 4.618109 4.397012 1.375330 4.285032 13 O 3.305274 3.018676 5.295529 4.605146 1.203797 14 O 2.325015 3.998191 5.335542 3.777564 1.388703 15 C 4.241988 5.471888 5.743996 2.397135 4.657083 16 H 4.835830 6.422081 6.387748 3.242087 5.499706 17 H 3.912057 5.283155 5.958084 2.762274 3.962968 18 H 4.990991 5.640051 6.077256 2.608030 5.157190 19 C 3.768301 5.095577 6.719829 4.813641 2.429038 20 H 4.107820 5.927375 7.232966 5.141439 3.271615 21 H 4.272040 5.394317 7.207413 5.694825 2.672693 22 H 4.290100 5.074249 6.901292 4.648982 2.775811 11 12 13 14 15 11 O 0.000000 12 O 2.256058 0.000000 13 O 4.165543 5.294277 0.000000 14 O 3.729945 3.872533 2.277300 0.000000 15 C 2.649263 1.457968 5.537423 3.962356 0.000000 16 H 3.688888 2.003717 6.448259 4.652749 1.094384 17 H 2.782651 2.084753 4.788301 3.100858 1.095097 18 H 2.502003 2.103312 5.885439 4.632011 1.095131 19 C 4.528649 4.793724 2.731898 1.446103 4.455444 20 H 5.022927 4.820730 3.763967 1.996979 4.341683 21 H 5.368712 5.790544 2.605254 2.094847 5.535697 22 H 4.121374 4.726608 2.877341 2.078089 4.194324 16 17 18 19 20 16 H 0.000000 17 H 1.817196 0.000000 18 H 1.816995 1.803161 0.000000 19 C 5.094678 3.406938 5.010379 0.000000 20 H 4.762740 3.281387 5.025537 1.095214 0.000000 21 H 6.182643 4.496825 6.067661 1.094947 1.814338 22 H 4.945222 3.155567 4.526231 1.094774 1.815331 21 22 21 H 0.000000 22 H 1.801597 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1872253 0.7482418 0.5238098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0338838948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000389 0.000048 -0.000073 Rot= 1.000000 -0.000048 0.000043 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212598781864 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=2.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.20D-07 Max=7.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.29D-08 Max=1.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.34D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101436 0.000607609 0.000888871 2 6 0.000086363 -0.001168293 -0.000270440 3 6 0.000026610 -0.001197412 -0.000322829 4 6 0.000027270 -0.000385667 -0.000031618 5 1 -0.000103677 0.000127923 0.000131979 6 1 0.000007016 -0.000127585 -0.000008102 7 1 0.000015258 -0.000107548 -0.000024267 8 1 0.000075467 -0.000024804 -0.000033653 9 6 -0.001650403 0.000309013 0.000660630 10 6 0.000762071 -0.000209069 -0.000325217 11 8 -0.001733669 -0.000195125 0.000555351 12 8 -0.002648499 0.000942787 0.000332797 13 8 0.001139345 0.001045820 -0.001022797 14 8 0.002104234 -0.000644056 0.000260840 15 6 0.000320681 0.000644222 -0.001411092 16 1 0.000094861 0.000066909 -0.000164336 17 1 0.000025541 0.000200834 -0.000167633 18 1 0.000084167 -0.000093198 -0.000131611 19 6 0.001956664 0.000138893 0.000834123 20 1 0.000227931 -0.000009131 0.000085311 21 1 0.000145719 0.000058056 0.000100427 22 1 0.000138487 0.000019822 0.000063264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648499 RMS 0.000744694 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 = 0.000000002 at pt 73 Maximum DWI gradient std dev = 0.003128194 at pt 71 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 8.93991 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219835 1.158831 -0.330449 2 6 0 0.756492 1.171947 -0.619009 3 6 0 -0.004857 2.031374 0.068152 4 6 0 -1.397991 2.216313 -0.387220 5 1 0 -3.252030 1.169741 -0.681744 6 1 0 0.454140 0.791496 -1.605838 7 1 0 0.284935 2.496387 1.014265 8 1 0 -1.697805 3.194859 -0.761907 9 6 0 -1.772569 -0.120164 0.288887 10 6 0 1.912066 0.461230 -0.043876 11 8 0 -1.271018 -0.282148 1.378702 12 8 0 -2.023226 -1.181699 -0.548845 13 8 0 2.732947 0.749646 0.788118 14 8 0 1.844675 -0.796779 -0.627971 15 6 0 -1.684266 -2.496084 -0.016852 16 1 0 -2.153838 -3.172161 -0.738024 17 1 0 -0.593963 -2.598083 -0.003639 18 1 0 -2.098632 -2.613318 0.990034 19 6 0 2.726301 -1.826003 -0.123217 20 1 0 2.584843 -2.639040 -0.843258 21 1 0 3.760838 -1.467541 -0.110806 22 1 0 2.402334 -2.109314 0.883415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.990311 0.000000 3 C 2.413781 1.338080 0.000000 4 C 1.340492 2.405456 1.477290 0.000000 5 H 1.090392 4.009013 3.442221 2.149307 0.000000 6 H 2.985246 1.099996 2.133124 2.635436 3.838322 7 H 3.141844 2.155015 1.093319 2.207904 4.140840 8 H 2.145712 3.183734 2.215574 1.089877 2.554045 9 C 1.489783 2.981606 2.793321 2.461007 2.189700 10 C 4.200164 1.473516 2.480423 3.762270 5.251357 11 O 2.428553 3.196254 2.945011 3.062174 3.205906 12 O 2.358905 3.642994 3.844260 3.458833 2.656481 13 O 5.093984 2.462665 3.107531 4.538411 6.177129 14 O 4.520306 2.249468 3.450189 4.433008 5.463194 15 C 3.707233 4.446835 4.829649 4.735590 4.042058 16 H 4.350628 5.230244 5.687250 5.452524 4.478985 17 H 4.106661 4.051609 4.667341 4.896121 4.660648 18 H 3.998434 5.006894 5.177540 5.070805 4.293798 19 C 5.780695 3.621279 4.730244 5.780986 6.710207 20 H 6.145871 4.232821 5.417562 6.296458 6.971512 21 H 6.535635 4.031286 5.143432 6.345132 7.514090 22 H 5.789532 3.966453 4.858448 5.896442 6.721142 6 7 8 9 10 6 H 0.000000 7 H 3.130530 0.000000 8 H 3.334552 2.752073 0.000000 9 C 3.062571 3.406734 3.478381 0.000000 10 C 2.162025 2.812308 4.584699 3.745035 0.000000 11 O 3.610590 3.205318 4.105354 1.210574 3.564879 12 O 3.338874 4.615110 4.393808 1.375311 4.294268 13 O 3.305410 3.015793 5.292750 4.615785 1.203844 14 O 2.326463 3.996832 5.338565 3.792478 1.388631 15 C 4.231529 5.464954 5.739522 2.397138 4.656183 16 H 4.823404 6.414870 6.383375 3.242622 5.496812 17 H 3.892918 5.268986 5.945722 2.759486 3.954896 18 H 4.984773 5.638357 6.079875 2.610314 5.158248 19 C 3.769905 5.092856 6.722328 4.829032 2.429138 20 H 4.109744 5.925586 7.237545 5.158830 3.271592 21 H 4.274649 5.390771 7.208238 5.709096 2.672564 22 H 4.290284 5.070797 6.903077 4.662617 2.776315 11 12 13 14 15 11 O 0.000000 12 O 2.256202 0.000000 13 O 4.176736 5.304596 0.000000 14 O 3.741540 3.887812 2.277227 0.000000 15 C 2.649501 1.457915 5.540262 3.964155 0.000000 16 H 3.689454 2.003693 6.449057 4.652166 1.094379 17 H 2.780795 2.084751 4.785655 3.095391 1.095143 18 H 2.504069 2.103180 5.890200 4.633295 1.095109 19 C 4.540683 4.811891 2.732131 1.446148 4.462446 20 H 5.035842 4.841986 3.763842 1.997028 4.350710 21 H 5.379904 5.807666 2.603947 2.095009 5.542192 22 H 4.132476 4.743144 2.879590 2.077984 4.202424 16 17 18 19 20 16 H 0.000000 17 H 1.817167 0.000000 18 H 1.817013 1.803232 0.000000 19 C 5.099596 3.410947 5.013898 0.000000 20 H 4.769737 3.288077 5.029569 1.095216 0.000000 21 H 6.187287 4.500434 6.071083 1.094951 1.814348 22 H 4.951505 3.162840 4.530351 1.094772 1.815301 21 22 21 H 0.000000 22 H 1.801634 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1894113 0.7449942 0.5225872 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8790516920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000392 0.000057 -0.000070 Rot= 1.000000 -0.000048 0.000042 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212894919408 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.24D-05 Max=2.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.17D-07 Max=7.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.28D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001022629 0.000589022 0.000856947 2 6 0.000053868 -0.001154182 -0.000263539 3 6 0.000046699 -0.001136331 -0.000311900 4 6 0.000041063 -0.000358830 0.000001650 5 1 -0.000095827 0.000123745 0.000126224 6 1 0.000000340 -0.000127953 -0.000005507 7 1 0.000020824 -0.000098923 -0.000026542 8 1 0.000072132 -0.000022476 -0.000027068 9 6 -0.001575337 0.000293147 0.000635451 10 6 0.000711514 -0.000218614 -0.000333880 11 8 -0.001736988 -0.000212536 0.000568859 12 8 -0.002496998 0.000911848 0.000296772 13 8 0.001067326 0.001025534 -0.001037278 14 8 0.002013377 -0.000662485 0.000277144 15 6 0.000247901 0.000626598 -0.001366985 16 1 0.000081997 0.000067693 -0.000158731 17 1 0.000018560 0.000187509 -0.000161206 18 1 0.000075991 -0.000085857 -0.000128094 19 6 0.001959561 0.000172562 0.000814656 20 1 0.000231340 -0.000005739 0.000083680 21 1 0.000143442 0.000066167 0.000097392 22 1 0.000141844 0.000020099 0.000061954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496998 RMS 0.000720306 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 = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.003058555 at pt 71 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.11521 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224539 1.161486 -0.326460 2 6 0 0.756654 1.166536 -0.620237 3 6 0 -0.004576 2.026137 0.066701 4 6 0 -1.397707 2.214743 -0.387145 5 1 0 -3.257607 1.176539 -0.674892 6 1 0 0.453938 0.784267 -1.606128 7 1 0 0.286250 2.491057 1.012719 8 1 0 -1.693873 3.193907 -0.763346 9 6 0 -1.779845 -0.118805 0.291829 10 6 0 1.915285 0.460173 -0.045497 11 8 0 -1.277174 -0.282932 1.380751 12 8 0 -2.031835 -1.178439 -0.547889 13 8 0 2.736652 0.753260 0.784456 14 8 0 1.851651 -0.799161 -0.626971 15 6 0 -1.683266 -2.493199 -0.023225 16 1 0 -2.149672 -3.168711 -0.746970 17 1 0 -0.592251 -2.588114 -0.012581 18 1 0 -2.094995 -2.618182 0.983788 19 6 0 2.735562 -1.825117 -0.119408 20 1 0 2.597919 -2.639441 -0.838732 21 1 0 3.769016 -1.463581 -0.105390 22 1 0 2.410397 -2.108188 0.886904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.995636 0.000000 3 C 2.414628 1.338009 0.000000 4 C 1.340404 2.407143 1.477281 0.000000 5 H 1.090350 4.014646 3.442962 2.149394 0.000000 6 H 2.992338 1.099885 2.133268 2.638327 3.846641 7 H 3.140894 2.154572 1.093472 2.207188 4.139434 8 H 2.145510 3.183677 2.215037 1.089956 2.553990 9 C 1.489691 2.986267 2.793392 2.460179 2.190034 10 C 4.208197 1.473670 2.480061 3.764460 5.260051 11 O 2.428665 3.200213 2.945850 3.062411 3.205907 12 O 2.358265 3.644148 3.841460 3.455668 2.657926 13 O 5.100411 2.462590 3.106400 4.538888 6.183850 14 O 4.533185 2.250118 3.450952 4.438407 5.478157 15 C 3.706973 4.438839 4.821876 4.730613 4.046010 16 H 4.351211 5.220839 5.678904 5.447614 4.484854 17 H 4.101509 4.035614 4.652199 4.884310 4.659978 18 H 4.002427 5.002888 5.174998 5.071768 4.301488 19 C 5.793554 3.621725 4.730238 5.785850 6.725815 20 H 6.161620 4.233610 5.418525 6.303337 6.991118 21 H 6.546949 4.031985 5.142737 6.348580 7.527815 22 H 5.800487 3.966126 4.857723 5.900219 6.734606 6 7 8 9 10 6 H 0.000000 7 H 3.130433 0.000000 8 H 3.336127 2.751235 0.000000 9 C 3.067176 3.405849 3.477765 0.000000 10 C 2.162439 2.810350 4.584173 3.755395 0.000000 11 O 3.613462 3.205426 4.105996 1.210524 3.574658 12 O 3.339335 4.612398 4.390678 1.375300 4.303163 13 O 3.305546 3.012724 5.289802 4.626221 1.203896 14 O 2.328002 3.995572 5.341717 3.807208 1.388554 15 C 4.220783 5.458478 5.735074 2.397151 4.655370 16 H 4.810715 6.408057 6.378945 3.243116 5.494064 17 H 3.873869 5.255566 5.933716 2.756905 3.947261 18 H 4.978091 5.636975 6.082250 2.612472 5.159267 19 C 3.771608 5.090205 6.724965 4.844534 2.429169 20 H 4.111852 5.923992 7.242452 5.176542 3.271516 21 H 4.277239 5.386927 7.208901 5.723290 2.672215 22 H 4.290599 5.067631 6.905112 4.676525 2.776866 11 12 13 14 15 11 O 0.000000 12 O 2.256347 0.000000 13 O 4.188085 5.314610 0.000000 14 O 3.753263 3.902765 2.277139 0.000000 15 C 2.649781 1.457864 5.543241 3.966095 0.000000 16 H 3.690010 2.003672 6.450061 4.651855 1.094375 17 H 2.779273 2.084740 4.783476 3.090386 1.095188 18 H 2.505954 2.103065 5.895012 4.634586 1.095087 19 C 4.553116 4.830100 2.732215 1.446203 4.470081 20 H 5.049315 4.863511 3.763563 1.997095 4.360618 21 H 5.391343 5.824687 2.602304 2.095182 5.549256 22 H 4.144107 4.759884 2.881809 2.077875 4.211253 16 17 18 19 20 16 H 0.000000 17 H 1.817135 0.000000 18 H 1.817029 1.803300 0.000000 19 C 5.105349 3.415833 5.017995 0.000000 20 H 4.777883 3.295807 5.034428 1.095215 0.000000 21 H 6.192734 4.504868 6.075033 1.094957 1.814360 22 H 4.958678 3.171009 4.535200 1.094771 1.815272 21 22 21 H 0.000000 22 H 1.801669 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1915898 0.7417700 0.5213665 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.7245507926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000392 0.000067 -0.000067 Rot= 1.000000 -0.000047 0.000041 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213181710776 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=2.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.44D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.14D-07 Max=7.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.28D-08 Max=1.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000951615 0.000571202 0.000828183 2 6 0.000023349 -0.001141784 -0.000254333 3 6 0.000063424 -0.001078680 -0.000303209 4 6 0.000051945 -0.000334159 0.000030007 5 1 -0.000088807 0.000119728 0.000121233 6 1 -0.000005847 -0.000128617 -0.000002693 7 1 0.000025700 -0.000090575 -0.000028929 8 1 0.000068859 -0.000020351 -0.000021280 9 6 -0.001504185 0.000278715 0.000611694 10 6 0.000665346 -0.000227034 -0.000339183 11 8 -0.001737711 -0.000228606 0.000580683 12 8 -0.002349285 0.000885065 0.000259679 13 8 0.001002915 0.001005634 -0.001048938 14 8 0.001928971 -0.000677315 0.000293218 15 6 0.000178090 0.000609209 -0.001323279 16 1 0.000069586 0.000068182 -0.000153100 17 1 0.000012119 0.000174527 -0.000154945 18 1 0.000067902 -0.000078694 -0.000124409 19 6 0.001959427 0.000202577 0.000793220 20 1 0.000233943 -0.000002417 0.000081766 21 1 0.000141049 0.000073268 0.000094162 22 1 0.000144828 0.000020124 0.000060454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349285 RMS 0.000697549 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 = 0.000000001 at pt 11 Maximum DWI gradient std dev = 0.002976895 at pt 71 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.29051 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.229059 1.164144 -0.322480 2 6 0 0.756676 1.161012 -0.621453 3 6 0 -0.004212 2.021010 0.065242 4 6 0 -1.397370 2.213236 -0.386941 5 1 0 -3.262966 1.183325 -0.668094 6 1 0 0.453380 0.776762 -1.606272 7 1 0 0.287872 2.486039 1.010989 8 1 0 -1.690003 3.193026 -0.764509 9 6 0 -1.787010 -0.117472 0.294751 10 6 0 1.918388 0.459044 -0.047189 11 8 0 -1.283522 -0.283796 1.382904 12 8 0 -2.040181 -1.175175 -0.547038 13 8 0 2.740252 0.756917 0.780644 14 8 0 1.858546 -0.801665 -0.625882 15 6 0 -1.682565 -2.490307 -0.029586 16 1 0 -2.146067 -3.165101 -0.755858 17 1 0 -0.590927 -2.578552 -0.021446 18 1 0 -2.091677 -2.622781 0.977513 19 6 0 2.745105 -1.824065 -0.115586 20 1 0 2.611531 -2.639691 -0.834198 21 1 0 3.777340 -1.459103 -0.099993 22 1 0 2.418876 -2.107032 0.890409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.000668 0.000000 3 C 2.415469 1.337945 0.000000 4 C 1.340320 2.408752 1.477264 0.000000 5 H 1.090312 4.019974 3.443686 2.149468 0.000000 6 H 2.998944 1.099775 2.133425 2.641117 3.854438 7 H 3.140142 2.154145 1.093619 2.206506 4.138216 8 H 2.145305 3.183674 2.214497 1.090036 2.553900 9 C 1.489604 2.990701 2.793591 2.459416 2.190340 10 C 4.215954 1.473809 2.479671 3.766546 5.268446 11 O 2.428766 3.204267 2.947032 3.062758 3.205813 12 O 2.357650 3.644958 3.838705 3.452559 2.659394 13 O 5.106542 2.462466 3.105127 4.539167 6.190257 14 O 4.545875 2.250831 3.451814 4.443840 5.492891 15 C 3.706676 4.430839 4.814337 4.725712 4.049806 16 H 4.351674 5.211452 5.670758 5.442716 4.490431 17 H 4.096568 4.019998 4.637642 4.872902 4.659363 18 H 4.006202 4.998690 5.172480 5.072560 4.308873 19 C 5.806419 3.622214 4.730333 5.790815 6.741407 20 H 6.177566 4.234512 5.419709 6.310486 7.010903 21 H 6.558030 4.032534 5.141851 6.351853 7.541291 22 H 5.811626 3.965949 4.857262 5.904242 6.748238 6 7 8 9 10 6 H 0.000000 7 H 3.130347 0.000000 8 H 3.337811 2.750311 0.000000 9 C 3.071300 3.405350 3.477189 0.000000 10 C 2.162853 2.808386 4.583632 3.765536 0.000000 11 O 3.616183 3.206180 4.106690 1.210472 3.584578 12 O 3.339143 4.609964 4.387607 1.375296 4.311703 13 O 3.305684 3.009499 5.286708 4.636459 1.203951 14 O 2.329612 3.994417 5.344995 3.821749 1.388472 15 C 4.209743 5.452471 5.730658 2.397174 4.654658 16 H 4.797771 6.401655 6.374468 3.243569 5.491486 17 H 3.854916 5.242928 5.922096 2.754543 3.940090 18 H 4.970931 5.635905 6.084373 2.614490 5.160260 19 C 3.773387 5.087648 6.727740 4.860134 2.429141 20 H 4.114106 5.922602 7.247664 5.194543 3.271389 21 H 4.279799 5.382826 7.209419 5.737402 2.671662 22 H 4.291021 5.064783 6.907406 4.690697 2.777467 11 12 13 14 15 11 O 0.000000 12 O 2.256494 0.000000 13 O 4.199590 5.324308 0.000000 14 O 3.765103 3.917372 2.277037 0.000000 15 C 2.650104 1.457813 5.546372 3.968192 0.000000 16 H 3.690556 2.003653 6.451292 4.651843 1.094372 17 H 2.778091 2.084719 4.781784 3.085869 1.095229 18 H 2.507650 2.102968 5.899886 4.635904 1.095067 19 C 4.565932 4.848316 2.732164 1.446267 4.478341 20 H 5.063321 4.885253 3.763141 1.997178 4.371382 21 H 5.403022 5.841576 2.600350 2.095364 5.556879 22 H 4.156259 4.776799 2.884014 2.077761 4.220795 16 17 18 19 20 16 H 0.000000 17 H 1.817102 0.000000 18 H 1.817043 1.803366 0.000000 19 C 5.111935 3.421582 5.022676 0.000000 20 H 4.787163 3.304549 5.040115 1.095213 0.000000 21 H 6.198978 4.510110 6.079517 1.094965 1.814375 22 H 4.966730 3.180052 4.540780 1.094770 1.815244 21 22 21 H 0.000000 22 H 1.801702 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1937597 0.7385698 0.5201479 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.5703878125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000392 0.000075 -0.000064 Rot= 1.000000 -0.000047 0.000040 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213459798799 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.11D-07 Max=7.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.28D-08 Max=1.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=2.40D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000887316 0.000554124 0.000801980 2 6 -0.000005347 -0.001130909 -0.000243048 3 6 0.000077369 -0.001024133 -0.000296323 4 6 0.000060492 -0.000311436 0.000054037 5 1 -0.000082494 0.000115864 0.000116851 6 1 -0.000011596 -0.000129531 0.000000333 7 1 0.000029989 -0.000082490 -0.000031413 8 1 0.000065673 -0.000018411 -0.000016205 9 6 -0.001436779 0.000265518 0.000589293 10 6 0.000623109 -0.000234419 -0.000341593 11 8 -0.001736392 -0.000243423 0.000590993 12 8 -0.002206208 0.000861863 0.000222194 13 8 0.000945159 0.000986316 -0.001058129 14 8 0.001850577 -0.000688909 0.000308876 15 6 0.000111561 0.000591936 -0.001280173 16 1 0.000057707 0.000068394 -0.000147489 17 1 0.000006199 0.000161951 -0.000148873 18 1 0.000059960 -0.000071778 -0.000120603 19 6 0.001956504 0.000229267 0.000770126 20 1 0.000235807 0.000000821 0.000079608 21 1 0.000138557 0.000079444 0.000090766 22 1 0.000147468 0.000019942 0.000058793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206208 RMS 0.000676329 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002889230 at pt 71 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.46581 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233406 1.166802 -0.318507 2 6 0 0.756560 1.155373 -0.622644 3 6 0 -0.003773 2.015996 0.063770 4 6 0 -1.396987 2.211792 -0.386620 5 1 0 -3.268119 1.190092 -0.661336 6 1 0 0.452467 0.768964 -1.606251 7 1 0 0.289785 2.481351 1.009064 8 1 0 -1.686200 3.192211 -0.765418 9 6 0 -1.794061 -0.116163 0.297652 10 6 0 1.921378 0.457846 -0.048939 11 8 0 -1.290052 -0.284740 1.385158 12 8 0 -2.048247 -1.171900 -0.546301 13 8 0 2.743756 0.760613 0.776690 14 8 0 1.865363 -0.804282 -0.624704 15 6 0 -1.682167 -2.487412 -0.035923 16 1 0 -2.143031 -3.161344 -0.764665 17 1 0 -0.589988 -2.569419 -0.030220 18 1 0 -2.088697 -2.627102 0.971226 19 6 0 2.754912 -1.822856 -0.111768 20 1 0 2.625640 -2.639786 -0.829679 21 1 0 3.785798 -1.454138 -0.094637 22 1 0 2.427758 -2.105860 0.893915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005416 0.000000 3 C 2.416305 1.337887 0.000000 4 C 1.340238 2.410289 1.477238 0.000000 5 H 1.090278 4.025015 3.444394 2.149529 0.000000 6 H 3.005074 1.099667 2.133592 2.643810 3.861732 7 H 3.139583 2.153733 1.093761 2.205856 4.137182 8 H 2.145099 3.183735 2.213955 1.090117 2.553779 9 C 1.489522 2.994898 2.793910 2.458713 2.190618 10 C 4.223448 1.473934 2.479262 3.768541 5.276560 11 O 2.428861 3.208397 2.948553 3.063218 3.205622 12 O 2.357053 3.645404 3.835980 3.449494 2.660888 13 O 5.112395 2.462299 3.103733 4.539269 6.196371 14 O 4.558380 2.251599 3.452772 4.449305 5.507404 15 C 3.706345 4.422840 4.807039 4.720893 4.053445 16 H 4.352019 5.202100 5.662825 5.437839 4.495719 17 H 4.091856 4.004777 4.623691 4.861919 4.658822 18 H 4.009746 4.994300 5.169985 5.073175 4.315931 19 C 5.819288 3.622742 4.730534 5.795878 6.756981 20 H 6.193685 4.235511 5.421104 6.317883 7.030839 21 H 6.568885 4.032942 5.140795 6.354963 7.554524 22 H 5.822948 3.965916 4.857075 5.908516 6.762035 6 7 8 9 10 6 H 0.000000 7 H 3.130273 0.000000 8 H 3.339614 2.749296 0.000000 9 C 3.074928 3.405232 3.476650 0.000000 10 C 2.163264 2.806428 4.583089 3.775460 0.000000 11 O 3.618727 3.207584 4.107445 1.210418 3.594627 12 O 3.338266 4.607798 4.384582 1.375298 4.319880 13 O 3.305826 3.006145 5.283491 4.646504 1.204009 14 O 2.331269 3.993373 5.348398 3.836095 1.388385 15 C 4.198401 5.446944 5.726281 2.397209 4.654057 16 H 4.784580 6.395680 6.369958 3.243983 5.489101 17 H 3.836065 5.231099 5.910887 2.752410 3.933401 18 H 4.963282 5.635149 6.086242 2.616357 5.161235 19 C 3.775218 5.085206 6.730649 4.875816 2.429060 20 H 4.116470 5.921422 7.253157 5.212802 3.271218 21 H 4.282319 5.378506 7.209803 5.751425 2.670924 22 H 4.291529 5.062281 6.909963 4.705122 2.778126 11 12 13 14 15 11 O 0.000000 12 O 2.256644 0.000000 13 O 4.211247 5.333686 0.000000 14 O 3.777050 3.931619 2.276923 0.000000 15 C 2.650469 1.457763 5.549666 3.970460 0.000000 16 H 3.691092 2.003636 6.452768 4.652156 1.094370 17 H 2.777254 2.084688 4.780593 3.081860 1.095269 18 H 2.509150 2.102888 5.904834 4.637268 1.095048 19 C 4.579118 4.866508 2.731995 1.446338 4.487210 20 H 5.077833 4.907160 3.762590 1.997275 4.382975 21 H 5.414936 5.858305 2.598111 2.095556 5.565046 22 H 4.168921 4.793863 2.886219 2.077642 4.231035 16 17 18 19 20 16 H 0.000000 17 H 1.817066 0.000000 18 H 1.817054 1.803428 0.000000 19 C 5.119343 3.428172 5.027946 0.000000 20 H 4.797549 3.314265 5.046623 1.095208 0.000000 21 H 6.206005 4.516138 6.084538 1.094976 1.814391 22 H 4.975646 3.189937 4.547091 1.094769 1.815217 21 22 21 H 0.000000 22 H 1.801735 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1959194 0.7353943 0.5189318 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.4165761197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000390 0.000083 -0.000061 Rot= 1.000000 -0.000046 0.000039 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213729784650 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.21D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.08D-07 Max=7.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.28D-08 Max=1.77D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828805 0.000537731 0.000777852 2 6 -0.000032353 -0.001121360 -0.000229921 3 6 0.000089045 -0.000972409 -0.000290892 4 6 0.000067208 -0.000290452 0.000074285 5 1 -0.000076786 0.000112148 0.000112955 6 1 -0.000016951 -0.000130648 0.000003560 7 1 0.000033773 -0.000074665 -0.000033978 8 1 0.000062593 -0.000016640 -0.000011767 9 6 -0.001372990 0.000253414 0.000568156 10 6 0.000584426 -0.000240868 -0.000341527 11 8 -0.001733505 -0.000257065 0.000599911 12 8 -0.002068429 0.000841687 0.000184888 13 8 0.000893217 0.000967693 -0.001065159 14 8 0.001777760 -0.000697607 0.000323966 15 6 0.000048565 0.000574719 -0.001237825 16 1 0.000046421 0.000068352 -0.000141933 17 1 0.000000773 0.000149838 -0.000143001 18 1 0.000052219 -0.000065163 -0.000116721 19 6 0.001951042 0.000252960 0.000745667 20 1 0.000236999 0.000003964 0.000077244 21 1 0.000135986 0.000084773 0.000087241 22 1 0.000149789 0.000019599 0.000056999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068429 RMS 0.000656558 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 = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002801652 at pt 71 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.64111 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237587 1.169458 -0.314541 2 6 0 0.756305 1.149619 -0.623797 3 6 0 -0.003267 2.011099 0.062281 4 6 0 -1.396566 2.210408 -0.386195 5 1 0 -3.273079 1.196832 -0.654609 6 1 0 0.451203 0.760861 -1.606047 7 1 0 0.291975 2.477009 1.006935 8 1 0 -1.682470 3.191461 -0.766094 9 6 0 -1.800994 -0.114877 0.300530 10 6 0 1.924260 0.456584 -0.050735 11 8 0 -1.296756 -0.285762 1.387508 12 8 0 -2.056021 -1.168611 -0.545683 13 8 0 2.747172 0.764346 0.772601 14 8 0 1.872101 -0.807003 -0.623436 15 6 0 -1.682071 -2.484520 -0.042225 16 1 0 -2.140571 -3.157456 -0.773374 17 1 0 -0.589425 -2.560733 -0.038889 18 1 0 -2.086067 -2.631137 0.964941 19 6 0 2.764966 -1.821499 -0.107967 20 1 0 2.640208 -2.639720 -0.825196 21 1 0 3.794375 -1.448715 -0.089344 22 1 0 2.437027 -2.104680 0.897409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.009888 0.000000 3 C 2.417134 1.337835 0.000000 4 C 1.340159 2.411759 1.477206 0.000000 5 H 1.090248 4.029779 3.445088 2.149577 0.000000 6 H 3.010736 1.099561 2.133766 2.646407 3.868537 7 H 3.139215 2.153336 1.093897 2.205235 4.136326 8 H 2.144889 3.183865 2.213410 1.090197 2.553627 9 C 1.489444 2.998852 2.794344 2.458069 2.190869 10 C 4.230692 1.474047 2.478841 3.770453 5.284408 11 O 2.428950 3.212589 2.950408 3.063796 3.205336 12 O 2.356472 3.645472 3.833271 3.446459 2.662408 13 O 5.117989 2.462095 3.102235 4.539214 6.202209 14 O 4.570705 2.252413 3.453825 4.454799 5.521703 15 C 3.705983 4.414846 4.799989 4.716161 4.056929 16 H 4.352255 5.192798 5.655116 5.432993 4.500723 17 H 4.087389 3.989965 4.610365 4.851379 4.658369 18 H 4.013048 4.989717 5.167514 5.073611 4.322648 19 C 5.832155 3.623305 4.730846 5.801037 6.772528 20 H 6.209951 4.236595 5.422702 6.325504 7.050900 21 H 6.579522 4.033218 5.139590 6.357922 7.567520 22 H 5.834451 3.966025 4.857171 5.913041 6.775991 6 7 8 9 10 6 H 0.000000 7 H 3.130207 0.000000 8 H 3.341541 2.748182 0.000000 9 C 3.078043 3.405496 3.476148 0.000000 10 C 2.163672 2.804486 4.582553 3.785165 0.000000 11 O 3.621070 3.209642 4.108267 1.210363 3.604797 12 O 3.336676 4.605893 4.381592 1.375307 4.327686 13 O 3.305972 3.002685 5.280170 4.656361 1.204070 14 O 2.332954 3.992448 5.351919 3.850244 1.388293 15 C 4.186752 5.441908 5.721953 2.397255 4.653578 16 H 4.771147 6.390146 6.365426 3.244359 5.486924 17 H 3.817314 5.220101 5.900111 2.750512 3.927207 18 H 4.955135 5.634714 6.087858 2.618066 5.162203 19 C 3.777080 5.082899 6.733691 4.891567 2.428935 20 H 4.118911 5.920458 7.258906 5.231287 3.271004 21 H 4.284789 5.374006 7.210067 5.765352 2.670016 22 H 4.292100 5.060150 6.912786 4.719789 2.778845 11 12 13 14 15 11 O 0.000000 12 O 2.256797 0.000000 13 O 4.223054 5.342739 0.000000 14 O 3.789095 3.945497 2.276797 0.000000 15 C 2.650875 1.457713 5.553131 3.972909 0.000000 16 H 3.691620 2.003621 6.454502 4.652810 1.094369 17 H 2.776764 2.084646 4.779911 3.078373 1.095305 18 H 2.510450 2.102824 5.909864 4.638695 1.095031 19 C 4.592659 4.884647 2.731723 1.446416 4.496672 20 H 5.092824 4.929184 3.761923 1.997385 4.395364 21 H 5.427077 5.874848 2.595616 2.095755 5.573740 22 H 4.182080 4.811052 2.888439 2.077517 4.241952 16 17 18 19 20 16 H 0.000000 17 H 1.817030 0.000000 18 H 1.817064 1.803487 0.000000 19 C 5.127557 3.435576 5.033802 0.000000 20 H 4.809010 3.324913 5.053942 1.095202 0.000000 21 H 6.213797 4.522924 6.090093 1.094988 1.814408 22 H 4.985404 3.200633 4.554129 1.094768 1.815191 21 22 21 H 0.000000 22 H 1.801768 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1980670 0.7322445 0.5177185 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2631366454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000387 0.000090 -0.000059 Rot= 1.000000 -0.000045 0.000038 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213992231018 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.21D-05 Max=2.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.06D-07 Max=7.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.28D-08 Max=1.79D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=2.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775306 0.000521989 0.000755402 2 6 -0.000057777 -0.001112938 -0.000215189 3 6 0.000098890 -0.000923282 -0.000286623 4 6 0.000072512 -0.000271024 0.000091242 5 1 -0.000071596 0.000108579 0.000109447 6 1 -0.000021943 -0.000131919 0.000006973 7 1 0.000037128 -0.000067101 -0.000036612 8 1 0.000059635 -0.000015021 -0.000007893 9 6 -0.001312690 0.000242270 0.000548191 10 6 0.000548953 -0.000246474 -0.000339361 11 8 -0.001729453 -0.000269606 0.000607517 12 8 -0.001936442 0.000824031 0.000148248 13 8 0.000846350 0.000949802 -0.001070293 14 8 0.001710108 -0.000703713 0.000338364 15 6 -0.000010719 0.000557549 -0.001196359 16 1 0.000035776 0.000068083 -0.000136464 17 1 -0.000004188 0.000138233 -0.000137336 18 1 0.000044725 -0.000058884 -0.000112802 19 6 0.001943285 0.000273955 0.000720126 20 1 0.000237579 0.000007001 0.000074710 21 1 0.000133356 0.000089335 0.000083612 22 1 0.000151819 0.000019134 0.000055098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943285 RMS 0.000638148 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 = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002720195 at pt 71 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.81641 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241609 1.172110 -0.310581 2 6 0 0.755914 1.143747 -0.624900 3 6 0 -0.002700 2.006322 0.060772 4 6 0 -1.396111 2.209082 -0.385677 5 1 0 -3.277856 1.203540 -0.647907 6 1 0 0.449591 0.752442 -1.605643 7 1 0 0.294427 2.473025 1.004595 8 1 0 -1.678818 3.190772 -0.766554 9 6 0 -1.807807 -0.113613 0.303385 10 6 0 1.927039 0.455259 -0.052566 11 8 0 -1.303626 -0.286860 1.389951 12 8 0 -2.063494 -1.165304 -0.545190 13 8 0 2.750507 0.768113 0.768385 14 8 0 1.878763 -0.809817 -0.622079 15 6 0 -1.682275 -2.481637 -0.048482 16 1 0 -2.138682 -3.153451 -0.781967 17 1 0 -0.589231 -2.552504 -0.047442 18 1 0 -2.083794 -2.634883 0.958670 19 6 0 2.775249 -1.820000 -0.104198 20 1 0 2.655193 -2.639491 -0.820769 21 1 0 3.803059 -1.442865 -0.084133 22 1 0 2.446669 -2.103504 0.900876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.014091 0.000000 3 C 2.417959 1.337788 0.000000 4 C 1.340081 2.413167 1.477167 0.000000 5 H 1.090221 4.034278 3.445769 2.149615 0.000000 6 H 3.015935 1.099459 2.133945 2.648912 3.874869 7 H 3.139036 2.152953 1.094029 2.204640 4.135645 8 H 2.144677 3.184069 2.212863 1.090278 2.553446 9 C 1.489370 3.002554 2.794887 2.457481 2.191093 10 C 4.237697 1.474149 2.478413 3.772291 5.292001 11 O 2.429037 3.216825 2.952593 3.064496 3.204956 12 O 2.355901 3.645151 3.830570 3.443447 2.663953 13 O 5.123339 2.461858 3.100649 4.539018 6.207788 14 O 4.582852 2.253266 3.454971 4.460317 5.535791 15 C 3.705593 4.406862 4.793191 4.711522 4.060261 16 H 4.352388 5.183558 5.647644 5.428188 4.505448 17 H 4.083179 3.975569 4.597676 4.841298 4.658018 18 H 4.016105 4.984945 5.165070 5.073872 4.329014 19 C 5.845014 3.623899 4.731275 5.806288 6.788041 20 H 6.226337 4.237750 5.424490 6.333327 7.071056 21 H 6.589946 4.033372 5.138258 6.360740 7.580281 22 H 5.846130 3.966269 4.857557 5.917819 6.790100 6 7 8 9 10 6 H 0.000000 7 H 3.130148 0.000000 8 H 3.343598 2.746967 0.000000 9 C 3.080631 3.406139 3.475682 0.000000 10 C 2.164074 2.802569 4.582032 3.794653 0.000000 11 O 3.623190 3.212357 4.109161 1.210306 3.615078 12 O 3.334353 4.604244 4.378627 1.375321 4.335118 13 O 3.306125 2.999142 5.276764 4.666036 1.204134 14 O 2.334648 3.991646 5.355554 3.864192 1.388197 15 C 4.174790 5.437371 5.717680 2.397313 4.653227 16 H 4.757479 6.385066 6.360887 3.244701 5.484970 17 H 3.798660 5.209950 5.889783 2.748854 3.921515 18 H 4.946485 5.634605 6.089224 2.619612 5.163173 19 C 3.778953 5.080745 6.736859 4.907371 2.428772 20 H 4.121398 5.919713 7.264886 5.249967 3.270753 21 H 4.287204 5.369360 7.210220 5.779179 2.668956 22 H 4.292714 5.058412 6.915875 4.734684 2.779629 11 12 13 14 15 11 O 0.000000 12 O 2.256952 0.000000 13 O 4.235009 5.351465 0.000000 14 O 3.801229 3.958998 2.276662 0.000000 15 C 2.651323 1.457663 5.556771 3.975549 0.000000 16 H 3.692139 2.003609 6.456503 4.653821 1.094368 17 H 2.776617 2.084593 4.779741 3.075413 1.095339 18 H 2.511549 2.102777 5.914986 4.640204 1.095015 19 C 4.606541 4.902707 2.731363 1.446499 4.506705 20 H 5.108268 4.951280 3.761152 1.997506 4.408511 21 H 5.439440 5.891185 2.592890 2.095961 5.582939 22 H 4.195724 4.828343 2.890685 2.077387 4.253522 16 17 18 19 20 16 H 0.000000 17 H 1.816993 0.000000 18 H 1.817070 1.803542 0.000000 19 C 5.136554 3.443765 5.040241 0.000000 20 H 4.821504 3.336449 5.062057 1.095195 0.000000 21 H 6.222328 4.530438 6.096178 1.095001 1.814427 22 H 4.995978 3.212102 4.561886 1.094767 1.815166 21 22 21 H 0.000000 22 H 1.801800 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2002007 0.7291213 0.5165083 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1100978813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000383 0.000096 -0.000056 Rot= 1.000000 -0.000044 0.000036 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214247663919 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.03D-07 Max=6.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.28D-08 Max=1.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=2.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726177 0.000506888 0.000734307 2 6 -0.000081681 -0.001105458 -0.000199079 3 6 0.000107271 -0.000876565 -0.000283263 4 6 0.000076739 -0.000253001 0.000105353 5 1 -0.000066854 0.000105155 0.000106241 6 1 -0.000026601 -0.000133302 0.000010558 7 1 0.000040114 -0.000059802 -0.000039302 8 1 0.000056809 -0.000013539 -0.000004518 9 6 -0.001255760 0.000231961 0.000529307 10 6 0.000516373 -0.000251308 -0.000335441 11 8 -0.001724558 -0.000281108 0.000613869 12 8 -0.001810591 0.000808440 0.000112666 13 8 0.000803912 0.000932634 -0.001073762 14 8 0.001647230 -0.000707521 0.000351969 15 6 -0.000066173 0.000540449 -0.001155871 16 1 0.000025805 0.000067618 -0.000131107 17 1 -0.000008716 0.000127171 -0.000131877 18 1 0.000037517 -0.000052963 -0.000108881 19 6 0.001933466 0.000292541 0.000693763 20 1 0.000237611 0.000009923 0.000072042 21 1 0.000130682 0.000093204 0.000079912 22 1 0.000153582 0.000018583 0.000053115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933466 RMS 0.000621015 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 = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002651074 at pt 71 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.99171 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245479 1.174756 -0.306630 2 6 0 0.755386 1.137760 -0.625941 3 6 0 -0.002077 2.001669 0.059240 4 6 0 -1.395625 2.207814 -0.385076 5 1 0 -3.282456 1.210210 -0.641226 6 1 0 0.447637 0.743699 -1.605022 7 1 0 0.297130 2.469413 1.002036 8 1 0 -1.675247 3.190142 -0.766818 9 6 0 -1.814498 -0.112370 0.306213 10 6 0 1.929718 0.453875 -0.054421 11 8 0 -1.310654 -0.288032 1.392483 12 8 0 -2.070660 -1.161977 -0.544825 13 8 0 2.753767 0.771911 0.764050 14 8 0 1.885349 -0.812715 -0.620633 15 6 0 -1.682775 -2.478769 -0.054685 16 1 0 -2.137358 -3.149346 -0.790431 17 1 0 -0.589394 -2.544740 -0.055868 18 1 0 -2.081886 -2.638339 0.952427 19 6 0 2.785742 -1.818368 -0.100474 20 1 0 2.670556 -2.639097 -0.816414 21 1 0 3.811836 -1.436619 -0.079024 22 1 0 2.456669 -2.102339 0.904306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.018032 0.000000 3 C 2.418780 1.337745 0.000000 4 C 1.340005 2.414515 1.477122 0.000000 5 H 1.090199 4.038521 3.446439 2.149641 0.000000 6 H 3.020679 1.099360 2.134127 2.651323 3.880738 7 H 3.139045 2.152582 1.094155 2.204072 4.135134 8 H 2.144462 3.184351 2.212314 1.090359 2.553238 9 C 1.489300 3.006001 2.795536 2.456947 2.191292 10 C 4.244472 1.474242 2.477986 3.774062 5.299352 11 O 2.429121 3.221093 2.955103 3.065319 3.204482 12 O 2.355339 3.644435 3.827869 3.440449 2.665524 13 O 5.128459 2.461594 3.098990 4.538696 6.213122 14 O 4.594821 2.254151 3.456206 4.465857 5.549672 15 C 3.705180 4.398891 4.786653 4.706982 4.063444 16 H 4.352426 5.174389 5.640418 5.423435 4.509905 17 H 4.079234 3.961594 4.585633 4.831683 4.657777 18 H 4.018915 4.979988 5.162660 5.073960 4.335024 19 C 5.857856 3.624521 4.731821 5.811625 6.803509 20 H 6.242816 4.238963 5.426458 6.341328 7.091278 21 H 6.600162 4.033414 5.136815 6.363428 7.592809 22 H 5.857978 3.966643 4.858235 5.922845 6.804351 6 7 8 9 10 6 H 0.000000 7 H 3.130094 0.000000 8 H 3.345788 2.745644 0.000000 9 C 3.082682 3.407161 3.475251 0.000000 10 C 2.164469 2.800685 4.581532 3.803924 0.000000 11 O 3.625063 3.215730 4.110133 1.210247 3.625460 12 O 3.331281 4.602847 4.375679 1.375340 4.342176 13 O 3.306286 2.995532 5.273287 4.675533 1.204200 14 O 2.336335 3.990972 5.359298 3.877937 1.388097 15 C 4.162511 5.433340 5.713470 2.397383 4.653010 16 H 4.743580 6.380448 6.356352 3.245010 5.483248 17 H 3.780098 5.200656 5.879915 2.747437 3.916327 18 H 4.937328 5.634830 6.090348 2.620994 5.164154 19 C 3.780819 5.078759 6.740149 4.923214 2.428577 20 H 4.123904 5.919189 7.271072 5.268810 3.270467 21 H 4.289556 5.364600 7.210274 5.792898 2.667759 22 H 4.293351 5.057081 6.919229 4.749795 2.780478 11 12 13 14 15 11 O 0.000000 12 O 2.257111 0.000000 13 O 4.247107 5.359866 0.000000 14 O 3.813445 3.972120 2.276518 0.000000 15 C 2.651810 1.457612 5.560589 3.978384 0.000000 16 H 3.692651 2.003598 6.458774 4.655196 1.094369 17 H 2.776809 2.084529 4.780080 3.072983 1.095370 18 H 2.512447 2.102744 5.920205 4.641808 1.095000 19 C 4.620748 4.920664 2.730929 1.446586 4.517286 20 H 5.124136 4.973407 3.760289 1.997637 4.422378 21 H 5.452016 5.907296 2.589959 2.096174 5.592621 22 H 4.209839 4.845716 2.892966 2.077252 4.265718 16 17 18 19 20 16 H 0.000000 17 H 1.816954 0.000000 18 H 1.817074 1.803594 0.000000 19 C 5.146305 3.452702 5.047252 0.000000 20 H 4.834984 3.348822 5.070947 1.095187 0.000000 21 H 6.231568 4.538644 6.102784 1.095016 1.814447 22 H 5.007338 3.224306 4.570349 1.094765 1.815141 21 22 21 H 0.000000 22 H 1.801831 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2023184 0.7260258 0.5153014 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9574958786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000379 0.000102 -0.000054 Rot= 1.000000 -0.000043 0.000035 -0.000031 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214496573863 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.00D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.27D-08 Max=1.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=2.46D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680880 0.000492400 0.000714313 2 6 -0.000104133 -0.001098741 -0.000181807 3 6 0.000114491 -0.000832116 -0.000280617 4 6 0.000080170 -0.000236243 0.000117010 5 1 -0.000062500 0.000101876 0.000103276 6 1 -0.000030942 -0.000134752 0.000014294 7 1 0.000042782 -0.000052777 -0.000042038 8 1 0.000054123 -0.000012181 -0.000001585 9 6 -0.001202080 0.000222389 0.000511416 10 6 0.000486417 -0.000255449 -0.000330069 11 8 -0.001719082 -0.000291618 0.000619009 12 8 -0.001691083 0.000794513 0.000078457 13 8 0.000765343 0.000916144 -0.001075762 14 8 0.001588751 -0.000709296 0.000364706 15 6 -0.000117738 0.000523469 -0.001116429 16 1 0.000016528 0.000066984 -0.000125883 17 1 -0.000012841 0.000116677 -0.000126621 18 1 0.000030623 -0.000047412 -0.000104992 19 6 0.001921813 0.000308983 0.000666821 20 1 0.000237150 0.000012722 0.000069269 21 1 0.000127986 0.000096449 0.000076162 22 1 0.000155101 0.000017978 0.000051071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921813 RMS 0.000605073 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 = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002599369 at pt 71 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 10.16701 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249200 1.177393 -0.302689 2 6 0 0.754726 1.131658 -0.626909 3 6 0 -0.001403 1.997143 0.057683 4 6 0 -1.395113 2.206603 -0.384401 5 1 0 -3.286887 1.216838 -0.634566 6 1 0 0.445344 0.734626 -1.604167 7 1 0 0.300072 2.466181 0.999254 8 1 0 -1.671757 3.189568 -0.766902 9 6 0 -1.821066 -0.111147 0.309014 10 6 0 1.932301 0.452434 -0.056290 11 8 0 -1.317833 -0.289275 1.395098 12 8 0 -2.077517 -1.158630 -0.544589 13 8 0 2.756956 0.775738 0.759603 14 8 0 1.891863 -0.815688 -0.619102 15 6 0 -1.683562 -2.475920 -0.060824 16 1 0 -2.136585 -3.145155 -0.798754 17 1 0 -0.589898 -2.537443 -0.064159 18 1 0 -2.080344 -2.641509 0.946223 19 6 0 2.796427 -1.816611 -0.096807 20 1 0 2.686258 -2.638537 -0.812149 21 1 0 3.820690 -1.430007 -0.074034 22 1 0 2.467009 -2.101189 0.907686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.021718 0.000000 3 C 2.419597 1.337708 0.000000 4 C 1.339930 2.415807 1.477071 0.000000 5 H 1.090180 4.042517 3.447098 2.149657 0.000000 6 H 3.024971 1.099265 2.134309 2.653644 3.886155 7 H 3.139238 2.152224 1.094276 2.203528 4.134791 8 H 2.144243 3.184715 2.211764 1.090440 2.553002 9 C 1.489233 3.009189 2.796288 2.456466 2.191465 10 C 4.251026 1.474325 2.477564 3.775771 5.306471 11 O 2.429206 3.225378 2.957934 3.066267 3.203917 12 O 2.354781 3.643321 3.825164 3.437459 2.667118 13 O 5.133360 2.461305 3.097267 4.538259 6.218224 14 O 4.606614 2.255061 3.457529 4.471413 5.563348 15 C 3.704746 4.390936 4.780376 4.702545 4.066484 16 H 4.352377 5.165301 5.633446 5.418743 4.514104 17 H 4.075560 3.948038 4.574236 4.822540 4.657653 18 H 4.021480 4.974852 5.160289 5.073882 4.340677 19 C 5.870673 3.625168 4.732487 5.817041 6.818923 20 H 6.259362 4.240224 5.428596 6.349483 7.111534 21 H 6.610173 4.033353 5.135280 6.365993 7.605106 22 H 5.869986 3.967140 4.859206 5.928115 6.818736 6 7 8 9 10 6 H 0.000000 7 H 3.130046 0.000000 8 H 3.348114 2.744213 0.000000 9 C 3.084187 3.408559 3.474853 0.000000 10 C 2.164855 2.798842 4.581059 3.812982 0.000000 11 O 3.626673 3.219759 4.111186 1.210186 3.635936 12 O 3.327454 4.601699 4.372743 1.375364 4.348862 13 O 3.306456 2.991874 5.269752 4.684856 1.204269 14 O 2.338000 3.990431 5.363143 3.891480 1.387994 15 C 4.149911 5.429819 5.709329 2.397465 4.652929 16 H 4.729455 6.376302 6.351833 3.245290 5.481764 17 H 3.761620 5.192220 5.870512 2.746260 3.911639 18 H 4.927664 5.635396 6.091238 2.622211 5.165156 19 C 3.782663 5.076952 6.743554 4.939083 2.428358 20 H 4.126405 5.918886 7.277441 5.287785 3.270149 21 H 4.291842 5.359755 7.210237 5.806507 2.666442 22 H 4.293995 5.056172 6.922842 4.765109 2.781395 11 12 13 14 15 11 O 0.000000 12 O 2.257273 0.000000 13 O 4.259344 5.367944 0.000000 14 O 3.825736 3.984863 2.276368 0.000000 15 C 2.652336 1.457561 5.564583 3.981420 0.000000 16 H 3.693155 2.003590 6.461318 4.656939 1.094370 17 H 2.777333 2.084454 4.780919 3.071081 1.095398 18 H 2.513148 2.102726 5.925527 4.643521 1.094988 19 C 4.635264 4.938500 2.730434 1.446677 4.528387 20 H 5.140401 4.995525 3.759345 1.997776 4.436921 21 H 5.464800 5.923167 2.586850 2.096393 5.602759 22 H 4.224410 4.863151 2.895291 2.077111 4.278514 16 17 18 19 20 16 H 0.000000 17 H 1.816916 0.000000 18 H 1.817076 1.803643 0.000000 19 C 5.156779 3.462350 5.054826 0.000000 20 H 4.849398 3.361981 5.080588 1.095178 0.000000 21 H 6.241481 4.547505 6.109899 1.095032 1.814468 22 H 5.019451 3.237203 4.579504 1.094763 1.815116 21 22 21 H 0.000000 22 H 1.801863 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2044182 0.7229594 0.5140984 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8053732020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000373 0.000107 -0.000052 Rot= 1.000000 -0.000042 0.000033 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214739416424 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.98D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.27D-08 Max=1.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=2.47D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638970 0.000478494 0.000695229 2 6 -0.000125195 -0.001092612 -0.000163584 3 6 0.000120795 -0.000789820 -0.000278519 4 6 0.000083023 -0.000220635 0.000126554 5 1 -0.000058483 0.000098740 0.000100504 6 1 -0.000034982 -0.000136229 0.000018161 7 1 0.000045173 -0.000046040 -0.000044809 8 1 0.000051581 -0.000010933 0.000000963 9 6 -0.001151544 0.000213488 0.000494418 10 6 0.000458863 -0.000258970 -0.000323494 11 8 -0.001713219 -0.000301176 0.000622976 12 8 -0.001577997 0.000781898 0.000045866 13 8 0.000730144 0.000900258 -0.001076480 14 8 0.001534326 -0.000709279 0.000376522 15 6 -0.000165417 0.000506679 -0.001078088 16 1 0.000007954 0.000066210 -0.000120809 17 1 -0.000016592 0.000106766 -0.000121561 18 1 0.000024066 -0.000042235 -0.000101162 19 6 0.001908543 0.000323516 0.000639513 20 1 0.000236249 0.000015393 0.000066423 21 1 0.000125282 0.000099137 0.000072387 22 1 0.000156399 0.000017348 0.000048987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908543 RMS 0.000590235 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002569675 at pt 71 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 10.34231 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252777 1.180020 -0.298762 2 6 0 0.753935 1.125443 -0.627795 3 6 0 -0.000681 1.992746 0.056100 4 6 0 -1.394576 2.205446 -0.383661 5 1 0 -3.291153 1.223418 -0.627928 6 1 0 0.442719 0.725221 -1.603066 7 1 0 0.303244 2.463337 0.996243 8 1 0 -1.668350 3.189047 -0.766821 9 6 0 -1.827510 -0.109944 0.311786 10 6 0 1.934792 0.450941 -0.058165 11 8 0 -1.325157 -0.290587 1.397791 12 8 0 -2.084065 -1.155261 -0.544481 13 8 0 2.760080 0.779590 0.755053 14 8 0 1.898304 -0.818728 -0.617487 15 6 0 -1.684629 -2.473097 -0.066893 16 1 0 -2.136347 -3.140893 -0.806925 17 1 0 -0.590730 -2.530611 -0.072305 18 1 0 -2.079168 -2.644397 0.940068 19 6 0 2.807286 -1.814734 -0.093207 20 1 0 2.702261 -2.637808 -0.807988 21 1 0 3.829610 -1.423059 -0.069180 22 1 0 2.477675 -2.100061 0.911008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025154 0.000000 3 C 2.420411 1.337674 0.000000 4 C 1.339857 2.417045 1.477016 0.000000 5 H 1.090164 4.046274 3.447748 2.149663 0.000000 6 H 3.028820 1.099176 2.134492 2.655874 3.891130 7 H 3.139616 2.151878 1.094392 2.203006 4.134613 8 H 2.144021 3.185162 2.211212 1.090521 2.552740 9 C 1.489170 3.012117 2.797139 2.456036 2.191613 10 C 4.257368 1.474400 2.477150 3.777424 5.313366 11 O 2.429291 3.229669 2.961077 3.067340 3.203263 12 O 2.354225 3.641811 3.822451 3.434473 2.668734 13 O 5.138055 2.460996 3.095493 4.537720 6.223106 14 O 4.618230 2.255989 3.458937 4.476981 5.576821 15 C 3.704297 4.383000 4.774365 4.698216 4.069386 16 H 4.352249 5.156301 5.626733 5.414122 4.518056 17 H 4.072157 3.934898 4.563485 4.813870 4.657653 18 H 4.023805 4.969543 5.157965 5.073648 4.345977 19 C 5.883455 3.625835 4.733273 5.822530 6.834271 20 H 6.275948 4.241521 5.430890 6.357770 7.131795 21 H 6.619982 4.033198 5.133667 6.368443 7.617172 22 H 5.882147 3.967753 4.860471 5.933623 6.833243 6 7 8 9 10 6 H 0.000000 7 H 3.130001 0.000000 8 H 3.350576 2.742669 0.000000 9 C 3.085142 3.410333 3.474489 0.000000 10 C 2.165233 2.797045 4.580618 3.821829 0.000000 11 O 3.628001 3.224442 4.112321 1.210123 3.646497 12 O 3.322867 4.600796 4.369813 1.375391 4.355181 13 O 3.306636 2.988179 5.266173 4.694011 1.204339 14 O 2.339631 3.990024 5.367084 3.904819 1.387888 15 C 4.136988 5.426811 5.705264 2.397562 4.652987 16 H 4.715109 6.372630 6.347344 3.245542 5.480519 17 H 3.743218 5.184640 5.861579 2.745319 3.907443 18 H 4.917496 5.636310 6.091906 2.623265 5.166184 19 C 3.784471 5.075335 6.747067 4.954964 2.428118 20 H 4.128879 5.918801 7.283967 5.306865 3.269804 21 H 4.294059 5.354853 7.210117 5.820001 2.665020 22 H 4.294628 5.055691 6.926709 4.780612 2.782378 11 12 13 14 15 11 O 0.000000 12 O 2.257437 0.000000 13 O 4.271716 5.375702 0.000000 14 O 3.838096 3.997229 2.276213 0.000000 15 C 2.652898 1.457508 5.568753 3.984658 0.000000 16 H 3.693650 2.003583 6.464129 4.659049 1.094371 17 H 2.778178 2.084367 4.782246 3.069699 1.095424 18 H 2.513656 2.102721 5.930956 4.645355 1.094977 19 C 4.650074 4.956195 2.729889 1.446771 4.539982 20 H 5.157034 5.017598 3.758331 1.997921 4.452096 21 H 5.477784 5.938785 2.583586 2.096616 5.613325 22 H 4.239420 4.880631 2.897665 2.076964 4.291879 16 17 18 19 20 16 H 0.000000 17 H 1.816877 0.000000 18 H 1.817076 1.803689 0.000000 19 C 5.167939 3.472669 5.062947 0.000000 20 H 4.864691 3.375871 5.090953 1.095168 0.000000 21 H 6.252029 4.556982 6.117508 1.095049 1.814489 22 H 5.032278 3.250752 4.589331 1.094761 1.815092 21 22 21 H 0.000000 22 H 1.801895 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2064982 0.7199229 0.5128994 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6537783716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000368 0.000111 -0.000050 Rot= 1.000000 -0.000041 0.000031 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214976612853 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.96D-07 Max=6.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.68D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.49D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600078 0.000465176 0.000676896 2 6 -0.000144879 -0.001086934 -0.000144594 3 6 0.000126376 -0.000749596 -0.000276832 4 6 0.000085458 -0.000206085 0.000134293 5 1 -0.000054768 0.000095744 0.000097879 6 1 -0.000038736 -0.000137695 0.000022141 7 1 0.000047320 -0.000039599 -0.000047603 8 1 0.000049184 -0.000009786 0.000003174 9 6 -0.001104011 0.000205170 0.000478253 10 6 0.000433453 -0.000261932 -0.000315979 11 8 -0.001707120 -0.000309809 0.000625792 12 8 -0.001471326 0.000770305 0.000015069 13 8 0.000697913 0.000884908 -0.001076042 14 8 0.001483626 -0.000707695 0.000387389 15 6 -0.000209246 0.000490145 -0.001040879 16 1 0.000000078 0.000065326 -0.000115899 17 1 -0.000019999 0.000097445 -0.000116690 18 1 0.000017859 -0.000037426 -0.000097413 19 6 0.001893851 0.000336365 0.000612030 20 1 0.000234960 0.000017930 0.000063529 21 1 0.000122586 0.000101329 0.000068607 22 1 0.000157496 0.000016715 0.000046879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893851 RMS 0.000576418 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002564515 at pt 71 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 10.51762 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.256215 1.182634 -0.294851 2 6 0 0.753016 1.119118 -0.628588 3 6 0 0.000086 1.988480 0.054491 4 6 0 -1.394017 2.204342 -0.382865 5 1 0 -3.295260 1.229947 -0.621316 6 1 0 0.439769 0.715482 -1.601704 7 1 0 0.306636 2.460884 0.993000 8 1 0 -1.665026 3.188579 -0.766592 9 6 0 -1.833833 -0.108761 0.314527 10 6 0 1.937196 0.449397 -0.060037 11 8 0 -1.332619 -0.291965 1.400558 12 8 0 -2.090306 -1.151871 -0.544501 13 8 0 2.763142 0.783465 0.750405 14 8 0 1.904674 -0.821827 -0.615791 15 6 0 -1.685965 -2.470302 -0.072884 16 1 0 -2.136621 -3.136574 -0.814938 17 1 0 -0.591872 -2.524237 -0.080299 18 1 0 -2.078354 -2.647012 0.933972 19 6 0 2.818301 -1.812746 -0.089686 20 1 0 2.718525 -2.636913 -0.803943 21 1 0 3.838582 -1.415802 -0.064476 22 1 0 2.488650 -2.098956 0.914262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.028347 0.000000 3 C 2.421224 1.337644 0.000000 4 C 1.339784 2.418231 1.476956 0.000000 5 H 1.090153 4.049800 3.448390 2.149658 0.000000 6 H 3.032231 1.099091 2.134673 2.658015 3.895674 7 H 3.140174 2.151543 1.094503 2.202507 4.134595 8 H 2.143795 3.185693 2.210659 1.090603 2.552451 9 C 1.489110 3.014786 2.798088 2.455655 2.191737 10 C 4.263504 1.474468 2.476749 3.779024 5.320046 11 O 2.429379 3.233954 2.964528 3.068537 3.202523 12 O 2.353670 3.639909 3.819730 3.431488 2.670369 13 O 5.142552 2.460669 3.093676 4.537087 6.227777 14 O 4.629672 2.256933 3.460427 4.482557 5.590092 15 C 3.703835 4.375085 4.768619 4.693998 4.072156 16 H 4.352051 5.147392 5.620285 5.409578 4.521774 17 H 4.069025 3.922165 4.553372 4.805668 4.657779 18 H 4.025895 4.964069 5.155694 5.073265 4.350930 19 C 5.896195 3.626520 4.734178 5.828085 6.849544 20 H 6.292548 4.242846 5.433331 6.366166 7.152033 21 H 6.629592 4.032958 5.131991 6.370785 7.629008 22 H 5.894449 3.968476 4.862025 5.939361 6.847862 6 7 8 9 10 6 H 0.000000 7 H 3.129959 0.000000 8 H 3.353175 2.741013 0.000000 9 C 3.085544 3.412479 3.474156 0.000000 10 C 2.165601 2.795298 4.580211 3.830469 0.000000 11 O 3.629034 3.229774 4.113541 1.210059 3.657136 12 O 3.317524 4.600135 4.366886 1.375422 4.361139 13 O 3.306827 2.984461 5.262558 4.703003 1.204411 14 O 2.341216 3.989752 5.371113 3.917957 1.387779 15 C 4.123743 5.424313 5.701281 2.397671 4.653182 16 H 4.700545 6.369434 6.342893 3.245770 5.479512 17 H 3.724881 5.177907 5.853112 2.744609 3.903729 18 H 4.906829 5.637576 6.092362 2.624161 5.167247 19 C 3.786232 5.073913 6.750680 4.970845 2.427863 20 H 4.131309 5.918932 7.290629 5.326020 3.269432 21 H 4.296204 5.349915 7.209923 5.833377 2.663505 22 H 4.295237 5.055643 6.930823 4.796291 2.783427 11 12 13 14 15 11 O 0.000000 12 O 2.257605 0.000000 13 O 4.284216 5.383147 0.000000 14 O 3.850517 4.009224 2.276054 0.000000 15 C 2.653495 1.457455 5.573092 3.988096 0.000000 16 H 3.694136 2.003579 6.467201 4.661522 1.094374 17 H 2.779331 2.084269 4.784045 3.068827 1.095446 18 H 2.513975 2.102730 5.936493 4.647320 1.094968 19 C 4.665162 4.973735 2.729306 1.446866 4.552041 20 H 5.174010 5.039595 3.757257 1.998073 4.467856 21 H 5.490960 5.954141 2.580190 2.096844 5.624292 22 H 4.254855 4.898142 2.900094 2.076812 4.305782 16 17 18 19 20 16 H 0.000000 17 H 1.816838 0.000000 18 H 1.817073 1.803731 0.000000 19 C 5.179746 3.483617 5.071598 0.000000 20 H 4.880802 3.390441 5.102010 1.095157 0.000000 21 H 6.263170 4.567034 6.125594 1.095067 1.814511 22 H 5.045782 3.264909 4.599812 1.094759 1.815067 21 22 21 H 0.000000 22 H 1.801928 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085570 0.7169175 0.5117049 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5027646454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000362 0.000115 -0.000048 Rot= 1.000000 -0.000039 0.000030 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215208550595 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.98D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=2.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.93D-07 Max=6.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.69D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=1.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563901 0.000452428 0.000659192 2 6 -0.000163228 -0.001081572 -0.000125011 3 6 0.000131387 -0.000711368 -0.000275451 4 6 0.000087603 -0.000192513 0.000140486 5 1 -0.000051320 0.000092888 0.000095376 6 1 -0.000042207 -0.000139119 0.000026215 7 1 0.000049249 -0.000033468 -0.000050409 8 1 0.000046931 -0.000008732 0.000005086 9 6 -0.001059352 0.000197385 0.000462872 10 6 0.000410003 -0.000264388 -0.000307718 11 8 -0.001700888 -0.000317536 0.000627477 12 8 -0.001370969 0.000759482 -0.000013820 13 8 0.000668276 0.000870005 -0.001074590 14 8 0.001436343 -0.000704751 0.000397293 15 6 -0.000249315 0.000473937 -0.001004828 16 1 -0.000007110 0.000064357 -0.000111164 17 1 -0.000023086 0.000088712 -0.000111998 18 1 0.000012013 -0.000032975 -0.000093763 19 6 0.001877921 0.000347722 0.000584539 20 1 0.000233329 0.000020332 0.000060608 21 1 0.000119910 0.000103080 0.000064840 22 1 0.000158410 0.000016097 0.000044766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877921 RMS 0.000563537 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002585882 at pt 71 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 10.69292 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259517 1.185234 -0.290960 2 6 0 0.751974 1.112685 -0.629280 3 6 0 0.000895 1.984346 0.052856 4 6 0 -1.393435 2.203291 -0.382019 5 1 0 -3.299212 1.236423 -0.614732 6 1 0 0.436503 0.705414 -1.600071 7 1 0 0.310239 2.458825 0.989524 8 1 0 -1.661782 3.188160 -0.766227 9 6 0 -1.840034 -0.107597 0.317235 10 6 0 1.939514 0.447806 -0.061900 11 8 0 -1.340212 -0.293406 1.403392 12 8 0 -2.096246 -1.148461 -0.544645 13 8 0 2.766145 0.787360 0.745669 14 8 0 1.910976 -0.824975 -0.614018 15 6 0 -1.687557 -2.467540 -0.078791 16 1 0 -2.137385 -3.132210 -0.822786 17 1 0 -0.593308 -2.518313 -0.088133 18 1 0 -2.077897 -2.649362 0.927943 19 6 0 2.829455 -1.810653 -0.086251 20 1 0 2.735017 -2.635853 -0.800025 21 1 0 3.847593 -1.408264 -0.059935 22 1 0 2.499917 -2.097876 0.917442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.031304 0.000000 3 C 2.422035 1.337618 0.000000 4 C 1.339712 2.419368 1.476892 0.000000 5 H 1.090144 4.053101 3.449025 2.149645 0.000000 6 H 3.035214 1.099012 2.134851 2.660068 3.899799 7 H 3.140910 2.151220 1.094609 2.202029 4.134736 8 H 2.143566 3.186310 2.210104 1.090684 2.552136 9 C 1.489053 3.017199 2.799133 2.455322 2.191837 10 C 4.269442 1.474529 2.476362 3.780576 5.326518 11 O 2.429470 3.238224 2.968278 3.069856 3.201699 12 O 2.353114 3.637623 3.817000 3.428502 2.672024 13 O 5.146862 2.460326 3.091824 4.536370 6.232247 14 O 4.640939 2.257885 3.461996 4.488135 5.603162 15 C 3.703365 4.367192 4.763139 4.689895 4.074802 16 H 4.351791 5.138578 5.614102 5.405119 4.525272 17 H 4.066160 3.909830 4.543886 4.797928 4.658033 18 H 4.027759 4.958439 5.153485 5.072744 4.355547 19 C 5.908882 3.627219 4.735201 5.833698 6.864731 20 H 6.309138 4.244190 5.435905 6.374650 7.172222 21 H 6.639006 4.032642 5.130265 6.373025 7.640615 22 H 5.906883 3.969302 4.863863 5.945320 6.862580 6 7 8 9 10 6 H 0.000000 7 H 3.129919 0.000000 8 H 3.355909 2.739244 0.000000 9 C 3.085396 3.414992 3.473856 0.000000 10 C 2.165958 2.793604 4.579842 3.838907 0.000000 11 O 3.629759 3.235746 4.114845 1.209993 3.667844 12 O 3.311434 4.599712 4.363958 1.375456 4.366746 13 O 3.307029 2.980727 5.258917 4.711835 1.204484 14 O 2.342746 3.989617 5.375223 3.930896 1.387667 15 C 4.110177 5.422320 5.697383 2.397795 4.653512 16 H 4.685769 6.366711 6.338491 3.245975 5.478738 17 H 3.706600 5.172006 5.845107 2.744122 3.900479 18 H 4.895670 5.639199 6.092621 2.624903 5.168349 19 C 3.787936 5.072690 6.754385 4.986716 2.427597 20 H 4.133679 5.919271 7.297404 5.345226 3.269037 21 H 4.298277 5.344962 7.209659 5.846632 2.661911 22 H 4.295810 5.056027 6.935175 4.812134 2.784539 11 12 13 14 15 11 O 0.000000 12 O 2.257776 0.000000 13 O 4.296839 5.390284 0.000000 14 O 3.862995 4.020856 2.275892 0.000000 15 C 2.654124 1.457401 5.577595 3.991732 0.000000 16 H 3.694613 2.003576 6.470525 4.664348 1.094377 17 H 2.780778 2.084160 4.786295 3.068450 1.095466 18 H 2.514112 2.102750 5.942140 4.649423 1.094961 19 C 4.680513 4.991108 2.728694 1.446963 4.564532 20 H 5.191300 5.061487 3.756131 1.998229 4.484157 21 H 5.504323 5.969227 2.576683 2.097074 5.635628 22 H 4.270697 4.915669 2.902580 2.076655 4.320193 16 17 18 19 20 16 H 0.000000 17 H 1.816799 0.000000 18 H 1.817068 1.803771 0.000000 19 C 5.192158 3.495153 5.080761 0.000000 20 H 4.897672 3.405635 5.113726 1.095146 0.000000 21 H 6.274862 4.577620 6.134139 1.095086 1.814533 22 H 5.059922 3.279632 4.610925 1.094757 1.815044 21 22 21 H 0.000000 22 H 1.801961 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2105932 0.7139441 0.5105152 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3523886254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000356 0.000119 -0.000046 Rot= 1.000000 -0.000038 0.000028 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215435584099 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=2.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.91D-07 Max=7.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=1.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.51D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530185 0.000440208 0.000642053 2 6 -0.000180303 -0.001076383 -0.000104999 3 6 0.000135939 -0.000675097 -0.000274294 4 6 0.000089563 -0.000179843 0.000145347 5 1 -0.000048111 0.000090167 0.000092972 6 1 -0.000045407 -0.000140468 0.000030355 7 1 0.000050980 -0.000027661 -0.000053215 8 1 0.000044822 -0.000007760 0.000006742 9 6 -0.001017460 0.000190099 0.000448175 10 6 0.000388346 -0.000266421 -0.000298876 11 8 -0.001694579 -0.000324375 0.000628091 12 8 -0.001276752 0.000749237 -0.000040723 13 8 0.000640924 0.000855468 -0.001072228 14 8 0.001392198 -0.000700614 0.000406243 15 6 -0.000285735 0.000458126 -0.000969941 16 1 -0.000013629 0.000063319 -0.000106610 17 1 -0.000025883 0.000080559 -0.000107476 18 1 0.000006526 -0.000028868 -0.000090233 19 6 0.001860925 0.000357760 0.000557178 20 1 0.000231396 0.000022597 0.000057685 21 1 0.000117265 0.000104439 0.000061099 22 1 0.000159158 0.000015512 0.000042655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860925 RMS 0.000551509 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002633710 at pt 71 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 10.86822 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262687 1.187820 -0.287093 2 6 0 0.750813 1.106150 -0.629864 3 6 0 0.001744 1.980345 0.051194 4 6 0 -1.392834 2.202290 -0.381130 5 1 0 -3.303013 1.242844 -0.608181 6 1 0 0.432931 0.695019 -1.598155 7 1 0 0.314044 2.457157 0.985813 8 1 0 -1.658619 3.187788 -0.765738 9 6 0 -1.846118 -0.106451 0.319909 10 6 0 1.941752 0.446170 -0.063747 11 8 0 -1.347933 -0.294906 1.406287 12 8 0 -2.101890 -1.145032 -0.544909 13 8 0 2.769093 0.791270 0.740849 14 8 0 1.917210 -0.828167 -0.612170 15 6 0 -1.689392 -2.464814 -0.084610 16 1 0 -2.138611 -3.127814 -0.830466 17 1 0 -0.595018 -2.512826 -0.095802 18 1 0 -2.077789 -2.651459 0.921988 19 6 0 2.840733 -1.808461 -0.082911 20 1 0 2.751701 -2.634628 -0.796243 21 1 0 3.856634 -1.400472 -0.055570 22 1 0 2.511462 -2.096822 0.920541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.034031 0.000000 3 C 2.422846 1.337595 0.000000 4 C 1.339641 2.420457 1.476825 0.000000 5 H 1.090139 4.056188 3.449652 2.149621 0.000000 6 H 3.037778 1.098938 2.135026 2.662035 3.903516 7 H 3.141822 2.150907 1.094711 2.201572 4.135029 8 H 2.143332 3.187011 2.209548 1.090767 2.551796 9 C 1.488999 3.019357 2.800271 2.455037 2.191914 10 C 4.275188 1.474584 2.475991 3.782083 5.332790 11 O 2.429565 3.242469 2.972317 3.071296 3.200795 12 O 2.352556 3.634962 3.814262 3.425514 2.673695 13 O 5.150992 2.459971 3.089942 4.535575 6.236526 14 O 4.652033 2.258844 3.463640 4.493711 5.616033 15 C 3.702890 4.359322 4.757922 4.685907 4.077330 16 H 4.351475 5.129859 5.608184 5.400749 4.528563 17 H 4.063556 3.897881 4.535011 4.790641 4.658414 18 H 4.029408 4.952662 5.151344 5.072096 4.359838 19 C 5.921510 3.627930 4.736337 5.839361 6.879824 20 H 6.325696 4.245545 5.438601 6.383201 7.192337 21 H 6.648228 4.032256 5.128498 6.375170 7.651995 22 H 5.919438 3.970223 4.865977 5.951490 6.877388 6 7 8 9 10 6 H 0.000000 7 H 3.129881 0.000000 8 H 3.358778 2.737362 0.000000 9 C 3.084702 3.417866 3.473585 0.000000 10 C 2.166304 2.791967 4.579512 3.847147 0.000000 11 O 3.630165 3.242347 4.116233 1.209926 3.678617 12 O 3.304608 4.599523 4.361030 1.375493 4.372011 13 O 3.307243 2.976987 5.255257 4.720515 1.204559 14 O 2.344216 3.989617 5.379408 3.943638 1.387554 15 C 4.096294 5.420826 5.693574 2.397931 4.653974 16 H 4.670784 6.364454 6.334146 3.246159 5.478191 17 H 3.688363 5.166916 5.837556 2.743849 3.897678 18 H 4.884030 5.641178 6.092695 2.625498 5.169496 19 C 3.789576 5.071669 6.758174 5.002566 2.427323 20 H 4.135977 5.919811 7.304271 5.364458 3.268621 21 H 4.300278 5.340012 7.209332 5.859765 2.660249 22 H 4.296335 5.056840 6.939756 4.828130 2.785714 11 12 13 14 15 11 O 0.000000 12 O 2.257949 0.000000 13 O 4.309580 5.397121 0.000000 14 O 3.875525 4.032133 2.275729 0.000000 15 C 2.654782 1.457345 5.582254 3.995562 0.000000 16 H 3.695078 2.003575 6.474087 4.667517 1.094380 17 H 2.782503 2.084040 4.788975 3.068551 1.095484 18 H 2.514076 2.102782 5.947895 4.651672 1.094955 19 C 4.696113 5.008303 2.728061 1.447061 4.577427 20 H 5.208881 5.083248 3.754961 1.998389 4.500952 21 H 5.517863 5.984038 2.573084 2.097308 5.647307 22 H 4.286931 4.933200 2.905123 2.076493 4.335080 16 17 18 19 20 16 H 0.000000 17 H 1.816761 0.000000 18 H 1.817060 1.803808 0.000000 19 C 5.205132 3.507233 5.090414 0.000000 20 H 4.915238 3.421401 5.126068 1.095135 0.000000 21 H 6.287061 4.588699 6.143123 1.095106 1.814556 22 H 5.074657 3.294880 4.622645 1.094754 1.815020 21 22 21 H 0.000000 22 H 1.801994 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2126059 0.7110033 0.5093305 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2027093002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000349 0.000122 -0.000045 Rot= 1.000000 -0.000036 0.000026 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215658035794 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=2.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.89D-07 Max=7.04D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498716 0.000428515 0.000625397 2 6 -0.000196111 -0.001071279 -0.000084701 3 6 0.000140116 -0.000640734 -0.000273290 4 6 0.000091391 -0.000168020 0.000149091 5 1 -0.000045118 0.000087577 0.000090650 6 1 -0.000048339 -0.000141718 0.000034542 7 1 0.000052530 -0.000022185 -0.000056011 8 1 0.000042850 -0.000006864 0.000008160 9 6 -0.000978183 0.000183261 0.000434125 10 6 0.000368326 -0.000268047 -0.000289595 11 8 -0.001688236 -0.000330337 0.000627665 12 8 -0.001188461 0.000739409 -0.000065609 13 8 0.000615573 0.000841219 -0.001069061 14 8 0.001350916 -0.000695469 0.000414248 15 6 -0.000318652 0.000442769 -0.000936224 16 1 -0.000019504 0.000062238 -0.000102246 17 1 -0.000028405 0.000072972 -0.000103114 18 1 0.000001395 -0.000025088 -0.000086827 19 6 0.001843012 0.000366633 0.000530066 20 1 0.000229201 0.000024724 0.000054775 21 1 0.000114659 0.000105454 0.000057396 22 1 0.000159756 0.000014971 0.000040561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843012 RMS 0.000540257 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002707506 at pt 71 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 11.04353 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265728 1.190389 -0.283252 2 6 0 0.749537 1.099515 -0.630334 3 6 0 0.002632 1.976475 0.049506 4 6 0 -1.392211 2.201337 -0.380204 5 1 0 -3.306666 1.249207 -0.601666 6 1 0 0.429063 0.684306 -1.595949 7 1 0 0.318041 2.455876 0.981867 8 1 0 -1.655531 3.187461 -0.765139 9 6 0 -1.852086 -0.105323 0.322548 10 6 0 1.943912 0.444492 -0.065573 11 8 0 -1.355774 -0.296461 1.409238 12 8 0 -2.107246 -1.141586 -0.545290 13 8 0 2.771987 0.795193 0.735954 14 8 0 1.923379 -0.831394 -0.610253 15 6 0 -1.691457 -2.462126 -0.090336 16 1 0 -2.140271 -3.123394 -0.837977 17 1 0 -0.596987 -2.507762 -0.103299 18 1 0 -2.078020 -2.653314 0.916111 19 6 0 2.852118 -1.806175 -0.079671 20 1 0 2.768547 -2.633241 -0.792604 21 1 0 3.865692 -1.392449 -0.051390 22 1 0 2.523269 -2.095792 0.923554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.036536 0.000000 3 C 2.423657 1.337576 0.000000 4 C 1.339570 2.421501 1.476754 0.000000 5 H 1.090137 4.059066 3.450275 2.149589 0.000000 6 H 3.039934 1.098870 2.135197 2.663919 3.906838 7 H 3.142904 2.150604 1.094808 2.201134 4.135472 8 H 2.143094 3.187796 2.208990 1.090849 2.551430 9 C 1.488947 3.021268 2.801501 2.454796 2.191969 10 C 4.280750 1.474633 2.475638 3.783546 5.338870 11 O 2.429663 3.246682 2.976638 3.072853 3.199814 12 O 2.351996 3.631939 3.811518 3.422522 2.675383 13 O 5.154953 2.459605 3.088036 4.534710 6.240623 14 O 4.662956 2.259805 3.465355 4.499280 5.628707 15 C 3.702413 4.351476 4.752964 4.682036 4.079748 16 H 4.351112 5.121237 5.602528 5.396472 4.531661 17 H 4.061207 3.886302 4.526729 4.783793 4.658922 18 H 4.030850 4.946747 5.149278 5.071331 4.363815 19 C 5.934070 3.628651 4.737584 5.845067 6.894814 20 H 6.342201 4.246905 5.441408 6.391802 7.212355 21 H 6.657261 4.031809 5.126701 6.377223 7.663150 22 H 5.932105 3.971232 4.868360 5.957860 6.892275 6 7 8 9 10 6 H 0.000000 7 H 3.129844 0.000000 8 H 3.361780 2.735367 0.000000 9 C 3.083470 3.421095 3.473344 0.000000 10 C 2.166640 2.790386 4.579221 3.855196 0.000000 11 O 3.630247 3.249563 4.117704 1.209857 3.689446 12 O 3.297064 4.599560 4.358098 1.375533 4.376946 13 O 3.307470 2.973246 5.251585 4.729047 1.204635 14 O 2.345618 3.989749 5.383659 3.956189 1.387438 15 C 4.082096 5.419819 5.689857 2.398081 4.654563 16 H 4.655596 6.362655 6.329863 3.246324 5.477862 17 H 3.670161 5.162612 5.830447 2.743781 3.895305 18 H 4.871922 5.643514 6.092598 2.625952 5.170692 19 C 3.791146 5.070847 6.762039 5.018387 2.427043 20 H 4.138196 5.920544 7.311210 5.383696 3.268186 21 H 4.302208 5.335077 7.208947 5.872777 2.658532 22 H 4.296806 5.058074 6.944553 4.844265 2.786947 11 12 13 14 15 11 O 0.000000 12 O 2.258124 0.000000 13 O 4.322433 5.403667 0.000000 14 O 3.888102 4.043065 2.275565 0.000000 15 C 2.655467 1.457289 5.587058 3.999580 0.000000 16 H 3.695532 2.003577 6.477875 4.671014 1.094384 17 H 2.784489 2.083910 4.792061 3.069113 1.095499 18 H 2.513875 2.102824 5.953758 4.654071 1.094951 19 C 4.711946 5.025313 2.727413 1.447159 4.590693 20 H 5.226726 5.104856 3.753753 1.998553 4.518196 21 H 5.531576 5.998572 2.569412 2.097544 5.659296 22 H 4.303540 4.950726 2.907723 2.076327 4.350413 16 17 18 19 20 16 H 0.000000 17 H 1.816723 0.000000 18 H 1.817051 1.803841 0.000000 19 C 5.218624 3.519816 5.100538 0.000000 20 H 4.933437 3.437688 5.139000 1.095124 0.000000 21 H 6.299721 4.600230 6.152525 1.095127 1.814578 22 H 5.089948 3.310611 4.634949 1.094751 1.814997 21 22 21 H 0.000000 22 H 1.802028 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2145945 0.7080959 0.5081512 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0537866821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000343 0.000125 -0.000044 Rot= 1.000000 -0.000035 0.000024 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215876197378 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.95D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=2.65D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.87D-07 Max=7.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469314 0.000417326 0.000609181 2 6 -0.000210691 -0.001066162 -0.000064244 3 6 0.000143975 -0.000608236 -0.000272386 4 6 0.000093139 -0.000157001 0.000151850 5 1 -0.000042321 0.000085113 0.000088398 6 1 -0.000051010 -0.000142847 0.000038755 7 1 0.000053911 -0.000017049 -0.000058784 8 1 0.000041014 -0.000006042 0.000009388 9 6 -0.000941389 0.000176843 0.000420682 10 6 0.000349790 -0.000269320 -0.000280001 11 8 -0.001681873 -0.000335434 0.000626247 12 8 -0.001105835 0.000729875 -0.000088482 13 8 0.000591994 0.000827192 -0.001065170 14 8 0.001312250 -0.000689458 0.000421341 15 6 -0.000348223 0.000427915 -0.000903668 16 1 -0.000024765 0.000061131 -0.000098074 17 1 -0.000030676 0.000065933 -0.000098904 18 1 -0.000003387 -0.000021618 -0.000083556 19 6 0.001824315 0.000374476 0.000503300 20 1 0.000226779 0.000026715 0.000051892 21 1 0.000112099 0.000106166 0.000053743 22 1 0.000160218 0.000014483 0.000038492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824315 RMS 0.000529703 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002805749 at pt 71 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 11.21883 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268646 1.192941 -0.279440 2 6 0 0.748152 1.092786 -0.630685 3 6 0 0.003555 1.972734 0.047793 4 6 0 -1.391570 2.200432 -0.379246 5 1 0 -3.310176 1.255512 -0.595194 6 1 0 0.424911 0.673282 -1.593445 7 1 0 0.322223 2.454975 0.977687 8 1 0 -1.652518 3.187177 -0.764438 9 6 0 -1.857942 -0.104212 0.325151 10 6 0 1.945999 0.442775 -0.067373 11 8 0 -1.363731 -0.298069 1.412239 12 8 0 -2.112323 -1.138124 -0.545781 13 8 0 2.774830 0.799126 0.730988 14 8 0 1.929484 -0.834652 -0.608269 15 6 0 -1.693738 -2.459477 -0.095965 16 1 0 -2.142337 -3.118960 -0.845317 17 1 0 -0.599194 -2.503105 -0.110621 18 1 0 -2.078582 -2.654938 0.910317 19 6 0 2.863596 -1.803801 -0.076538 20 1 0 2.785523 -2.631696 -0.789115 21 1 0 3.874759 -1.384218 -0.047403 22 1 0 2.535325 -2.094786 0.926477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.038828 0.000000 3 C 2.424470 1.337560 0.000000 4 C 1.339500 2.422501 1.476679 0.000000 5 H 1.090138 4.061745 3.450892 2.149548 0.000000 6 H 3.041694 1.098807 2.135364 2.665721 3.909779 7 H 3.144153 2.150310 1.094900 2.200714 4.136059 8 H 2.142852 3.188665 2.208431 1.090932 2.551039 9 C 1.488897 3.022938 2.802821 2.454600 2.192001 10 C 4.286135 1.474676 2.475304 3.784968 5.344765 11 O 2.429765 3.250856 2.981229 3.074524 3.198758 12 O 2.351433 3.628565 3.808767 3.419528 2.677086 13 O 5.158750 2.459230 3.086111 4.533781 6.244546 14 O 4.673709 2.260766 3.467137 4.504840 5.641188 15 C 3.701937 4.343654 4.748260 4.678280 4.082064 16 H 4.350708 5.112709 5.597128 5.392291 4.534580 17 H 4.059104 3.875079 4.519020 4.777371 4.659553 18 H 4.032099 4.940703 5.147290 5.070461 4.367495 19 C 5.946557 3.629380 4.738936 5.850808 6.909694 20 H 6.358635 4.248264 5.444313 6.400434 7.232257 21 H 6.666109 4.031307 5.124882 6.379189 7.674083 22 H 5.944873 3.972323 4.871002 5.964420 6.907233 6 7 8 9 10 6 H 0.000000 7 H 3.129807 0.000000 8 H 3.364912 2.733262 0.000000 9 C 3.081708 3.424669 3.473132 0.000000 10 C 2.166964 2.788862 4.578970 3.863060 0.000000 11 O 3.629999 3.257380 4.119255 1.209787 3.700326 12 O 3.288822 4.599818 4.355165 1.375575 4.381563 13 O 3.307710 2.969508 5.247905 4.737436 1.204711 14 O 2.346950 3.990011 5.387971 3.968553 1.387321 15 C 4.067592 5.419287 5.686234 2.398244 4.655273 16 H 4.640211 6.361301 6.325648 3.246472 5.477740 17 H 3.651985 5.159068 5.823768 2.743908 3.893338 18 H 4.859357 5.646204 6.092343 2.626272 5.171939 19 C 3.792642 5.070221 6.765971 5.034171 2.426762 20 H 4.140327 5.921457 7.318203 5.402918 3.267733 21 H 4.304068 5.330171 7.208508 5.885666 2.656768 22 H 4.297214 5.059720 6.949558 4.860532 2.788235 11 12 13 14 15 11 O 0.000000 12 O 2.258301 0.000000 13 O 4.335392 5.409930 0.000000 14 O 3.900722 4.053666 2.275400 0.000000 15 C 2.656176 1.457231 5.591999 4.003780 0.000000 16 H 3.695972 2.003580 6.481872 4.674824 1.094389 17 H 2.786719 2.083770 4.795526 3.070115 1.095511 18 H 2.513518 2.102876 5.959725 4.656623 1.094949 19 C 4.728000 5.042131 2.726757 1.447257 4.604301 20 H 5.244814 5.126291 3.752515 1.998719 4.535846 21 H 5.545453 6.012827 2.565683 2.097781 5.671570 22 H 4.320508 4.968237 2.910378 2.076156 4.366161 16 17 18 19 20 16 H 0.000000 17 H 1.816685 0.000000 18 H 1.817039 1.803873 0.000000 19 C 5.232593 3.532861 5.111110 0.000000 20 H 4.952210 3.454446 5.152487 1.095113 0.000000 21 H 6.312799 4.612175 6.162323 1.095148 1.814600 22 H 5.105752 3.326787 4.647813 1.094748 1.814974 21 22 21 H 0.000000 22 H 1.802063 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2165588 0.7052221 0.5069774 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9056809152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000337 0.000127 -0.000043 Rot= 1.000000 -0.000033 0.000022 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216090331309 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.53D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=2.63D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.85D-07 Max=7.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=1.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441822 0.000406620 0.000593372 2 6 -0.000224073 -0.001060954 -0.000043745 3 6 0.000147559 -0.000577568 -0.000271543 4 6 0.000094834 -0.000146740 0.000153772 5 1 -0.000039705 0.000082771 0.000086208 6 1 -0.000053426 -0.000143835 0.000042973 7 1 0.000055134 -0.000012258 -0.000061524 8 1 0.000039308 -0.000005288 0.000010439 9 6 -0.000906937 0.000170818 0.000407809 10 6 0.000332612 -0.000270279 -0.000270200 11 8 -0.001675491 -0.000339681 0.000623887 12 8 -0.001028590 0.000720537 -0.000109373 13 8 0.000569986 0.000813327 -0.001060624 14 8 0.001275965 -0.000682712 0.000427559 15 6 -0.000374624 0.000413605 -0.000872262 16 1 -0.000029444 0.000060010 -0.000094094 17 1 -0.000032713 0.000059419 -0.000094836 18 1 -0.000007830 -0.000018438 -0.000080424 19 6 0.001804955 0.000381409 0.000476956 20 1 0.000224159 0.000028574 0.000049049 21 1 0.000109589 0.000106611 0.000050146 22 1 0.000160554 0.000014054 0.000036454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804955 RMS 0.000519777 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 = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002932345 at pt 25 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 11.39414 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271443 1.195475 -0.275661 2 6 0 0.746663 1.085966 -0.630910 3 6 0 0.004513 1.969121 0.046056 4 6 0 -1.390908 2.199571 -0.378262 5 1 0 -3.313547 1.261760 -0.588767 6 1 0 0.420488 0.661958 -1.590637 7 1 0 0.326580 2.454445 0.973274 8 1 0 -1.649575 3.186934 -0.763647 9 6 0 -1.863690 -0.103118 0.327716 10 6 0 1.948015 0.441020 -0.069143 11 8 0 -1.371799 -0.299724 1.415283 12 8 0 -2.117130 -1.134649 -0.546377 13 8 0 2.777624 0.803064 0.725959 14 8 0 1.935528 -0.837933 -0.606222 15 6 0 -1.696221 -2.456870 -0.101496 16 1 0 -2.144778 -3.114519 -0.852488 17 1 0 -0.601624 -2.498836 -0.117764 18 1 0 -2.079461 -2.656345 0.904610 19 6 0 2.875156 -1.801344 -0.073517 20 1 0 2.802602 -2.629996 -0.785780 21 1 0 3.883825 -1.375801 -0.043619 22 1 0 2.547616 -2.093799 0.929306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.040914 0.000000 3 C 2.425284 1.337547 0.000000 4 C 1.339432 2.423460 1.476601 0.000000 5 H 1.090143 4.064233 3.451505 2.149499 0.000000 6 H 3.043073 1.098749 2.135527 2.667445 3.912355 7 H 3.145563 2.150025 1.094989 2.200313 4.136786 8 H 2.142605 3.189615 2.207871 1.091016 2.550623 9 C 1.488849 3.024373 2.804227 2.454446 2.192012 10 C 4.291349 1.474715 2.474988 3.786352 5.350482 11 O 2.429871 3.254985 2.986081 3.076304 3.197630 12 O 2.350868 3.624857 3.806013 3.416531 2.678803 13 O 5.162394 2.458847 3.084170 4.532791 6.248302 14 O 4.684295 2.261724 3.468982 4.510385 5.653477 15 C 3.701464 4.335856 4.743802 4.674639 4.084285 16 H 4.350268 5.104273 5.591979 5.388206 4.537333 17 H 4.057236 3.864195 4.511860 4.771358 4.660306 18 H 4.033165 4.934541 5.145387 5.069496 4.370891 19 C 5.958965 3.630114 4.740390 5.856576 6.924459 20 H 6.374981 4.249617 5.447305 6.409080 7.252024 21 H 6.674775 4.030756 5.123047 6.381072 7.684796 22 H 5.957734 3.973489 4.873892 5.971158 6.922251 6 7 8 9 10 6 H 0.000000 7 H 3.129771 0.000000 8 H 3.368171 2.731049 0.000000 9 C 3.079429 3.428580 3.472947 0.000000 10 C 2.167278 2.787394 4.578759 3.870746 0.000000 11 O 3.629418 3.265779 4.120884 1.209717 3.711251 12 O 3.279905 4.600289 4.352228 1.375619 4.385873 13 O 3.307963 2.965778 5.244222 4.745689 1.204788 14 O 2.348210 3.990397 5.392337 3.980735 1.387202 15 C 4.052786 5.419212 5.682705 2.398419 4.656099 16 H 4.624633 6.360376 6.321505 3.246603 5.477813 17 H 3.633825 5.156250 5.817503 2.744217 3.891757 18 H 4.846353 5.649241 6.091945 2.626468 5.173242 19 C 3.794062 5.069787 6.769962 5.049912 2.426480 20 H 4.142369 5.922541 7.325233 5.422109 3.267265 21 H 4.305860 5.325302 7.208017 5.898436 2.654967 22 H 4.297556 5.061764 6.954757 4.876919 2.789575 11 12 13 14 15 11 O 0.000000 12 O 2.258480 0.000000 13 O 4.348450 5.415920 0.000000 14 O 3.913382 4.063946 2.275237 0.000000 15 C 2.656905 1.457172 5.597065 4.008154 0.000000 16 H 3.696398 2.003585 6.486062 4.678930 1.094393 17 H 2.789174 2.083620 4.799347 3.071535 1.095522 18 H 2.513013 2.102936 5.965795 4.659332 1.094949 19 C 4.744260 5.058754 2.726098 1.447355 4.618222 20 H 5.263123 5.147537 3.751250 1.998887 4.553858 21 H 5.559489 6.026805 2.561910 2.098020 5.684098 22 H 4.337821 4.985726 2.913086 2.075981 4.382296 16 17 18 19 20 16 H 0.000000 17 H 1.816648 0.000000 18 H 1.817026 1.803901 0.000000 19 C 5.246995 3.546329 5.122108 0.000000 20 H 4.971496 3.471628 5.166493 1.095101 0.000000 21 H 6.326252 4.624496 6.172497 1.095169 1.814622 22 H 5.122033 3.343370 4.661213 1.094745 1.814951 21 22 21 H 0.000000 22 H 1.802099 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184988 0.7023823 0.5058095 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7584511630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000331 0.000130 -0.000042 Rot= 1.000000 -0.000032 0.000020 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216300672483 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.83D-07 Max=7.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416103 0.000396375 0.000577947 2 6 -0.000236290 -0.001055584 -0.000023305 3 6 0.000150892 -0.000548691 -0.000270728 4 6 0.000096495 -0.000137201 0.000154971 5 1 -0.000037254 0.000080545 0.000084074 6 1 -0.000055592 -0.000144669 0.000047175 7 1 0.000056207 -0.000007816 -0.000064219 8 1 0.000037724 -0.000004596 0.000011334 9 6 -0.000874692 0.000165161 0.000395471 10 6 0.000316676 -0.000270958 -0.000260273 11 8 -0.001669079 -0.000343095 0.000620645 12 8 -0.000956423 0.000711325 -0.000128333 13 8 0.000549370 0.000799574 -0.001055489 14 8 0.001241849 -0.000675346 0.000432948 15 6 -0.000398035 0.000399866 -0.000841986 16 1 -0.000033575 0.000058887 -0.000090307 17 1 -0.000034532 0.000053407 -0.000090903 18 1 -0.000011947 -0.000015530 -0.000077435 19 6 0.001785030 0.000387532 0.000451094 20 1 0.000221370 0.000030302 0.000046254 21 1 0.000107132 0.000106822 0.000046612 22 1 0.000160776 0.000013688 0.000034453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785030 RMS 0.000510413 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003079239 at pt 25 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 11.56944 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274124 1.197991 -0.271917 2 6 0 0.745075 1.079061 -0.631007 3 6 0 0.005504 1.965632 0.044294 4 6 0 -1.390227 2.198753 -0.377255 5 1 0 -3.316783 1.267950 -0.582390 6 1 0 0.415805 0.650344 -1.587520 7 1 0 0.331105 2.454274 0.968631 8 1 0 -1.646699 3.186729 -0.762775 9 6 0 -1.869335 -0.102040 0.330243 10 6 0 1.949964 0.439229 -0.070879 11 8 0 -1.379973 -0.301424 1.418366 12 8 0 -2.121677 -1.131163 -0.547073 13 8 0 2.780371 0.807004 0.720871 14 8 0 1.941511 -0.841233 -0.604116 15 6 0 -1.698890 -2.454303 -0.106926 16 1 0 -2.147564 -3.110079 -0.859494 17 1 0 -0.604259 -2.494937 -0.124724 18 1 0 -2.080647 -2.657547 0.898991 19 6 0 2.886783 -1.798808 -0.070610 20 1 0 2.819758 -2.628144 -0.782602 21 1 0 3.892883 -1.367217 -0.040042 22 1 0 2.560129 -2.092830 0.932040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.042803 0.000000 3 C 2.426101 1.337537 0.000000 4 C 1.339363 2.424379 1.476521 0.000000 5 H 1.090150 4.066539 3.452114 2.149441 0.000000 6 H 3.044084 1.098697 2.135685 2.669094 3.914581 7 H 3.147129 2.149749 1.095073 2.199928 4.137647 8 H 2.142354 3.190644 2.207309 1.091100 2.550183 9 C 1.488803 3.025581 2.805719 2.454333 2.192003 10 C 4.296400 1.474749 2.474691 3.787699 5.356029 11 O 2.429981 3.259065 2.991181 3.078189 3.196435 12 O 2.350300 3.620829 3.803256 3.413532 2.680535 13 O 5.165890 2.458458 3.082217 4.531747 6.251900 14 O 4.694717 2.262678 3.470886 4.515912 5.665579 15 C 3.700996 4.328082 4.739584 4.671112 4.086418 16 H 4.349797 5.095926 5.587072 5.384219 4.539933 17 H 4.055593 3.853633 4.505225 4.765736 4.661176 18 H 4.034059 4.928270 5.143571 5.068445 4.374020 19 C 5.971289 3.630852 4.741938 5.862366 6.939103 20 H 6.391224 4.250960 5.450373 6.417727 7.271642 21 H 6.683265 4.030163 5.121202 6.382876 7.695293 22 H 5.970680 3.974724 4.877019 5.978064 6.937322 6 7 8 9 10 6 H 0.000000 7 H 3.129736 0.000000 8 H 3.371554 2.728730 0.000000 9 C 3.076649 3.432814 3.472788 0.000000 10 C 2.167582 2.785981 4.578587 3.878262 0.000000 11 O 3.628504 3.274740 4.122588 1.209645 3.722217 12 O 3.270339 4.600962 4.349290 1.375665 4.389891 13 O 3.308230 2.962058 5.240539 4.753811 1.204866 14 O 2.349397 3.990903 5.396749 3.992741 1.387082 15 C 4.037689 5.419579 5.679270 2.398606 4.657034 16 H 4.608868 6.359863 6.317437 3.246719 5.478068 17 H 3.615674 5.154126 5.811636 2.744698 3.890537 18 H 4.832924 5.652620 6.091415 2.626546 5.174601 19 C 3.795404 5.069538 6.774004 5.065606 2.426199 20 H 4.144318 5.923781 7.332283 5.441252 3.266783 21 H 4.307588 5.320477 7.207478 5.911086 2.653137 22 H 4.297827 5.064192 6.960140 4.893420 2.790963 11 12 13 14 15 11 O 0.000000 12 O 2.258659 0.000000 13 O 4.361603 5.421646 0.000000 14 O 3.926078 4.073918 2.275074 0.000000 15 C 2.657652 1.457113 5.602246 4.012695 0.000000 16 H 3.696807 2.003593 6.490426 4.683312 1.094398 17 H 2.791838 2.083462 4.803495 3.073353 1.095530 18 H 2.512371 2.103005 5.971963 4.662197 1.094949 19 C 4.760716 5.075178 2.725440 1.447452 4.632428 20 H 5.281632 5.168579 3.749963 1.999056 4.572193 21 H 5.573678 6.040507 2.558106 2.098259 5.696855 22 H 4.355463 5.003187 2.915843 2.075803 4.398791 16 17 18 19 20 16 H 0.000000 17 H 1.816611 0.000000 18 H 1.817012 1.803928 0.000000 19 C 5.261789 3.560182 5.133509 0.000000 20 H 4.991239 3.489189 5.180984 1.095090 0.000000 21 H 6.340037 4.637155 6.183025 1.095191 1.814643 22 H 5.138751 3.360326 4.675126 1.094741 1.814928 21 22 21 H 0.000000 22 H 1.802135 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2204149 0.6995765 0.5046475 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6121547588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000325 0.000132 -0.000041 Rot= 1.000000 -0.000030 0.000018 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216507430049 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.08D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.95D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.93D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=2.61D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.81D-07 Max=7.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392036 0.000386567 0.000562892 2 6 -0.000247374 -0.001049995 -0.000003016 3 6 0.000153993 -0.000521563 -0.000269918 4 6 0.000098131 -0.000128349 0.000155541 5 1 -0.000034957 0.000078430 0.000081991 6 1 -0.000057513 -0.000145336 0.000051341 7 1 0.000057135 -0.000003722 -0.000066858 8 1 0.000036257 -0.000003965 0.000012090 9 6 -0.000844516 0.000159851 0.000383642 10 6 0.000301875 -0.000271386 -0.000250292 11 8 -0.001662623 -0.000345695 0.000616581 12 8 -0.000889028 0.000702188 -0.000145430 13 8 0.000529997 0.000785894 -0.001049815 14 8 0.001209701 -0.000667464 0.000437557 15 6 -0.000418640 0.000386717 -0.000812817 16 1 -0.000037192 0.000057772 -0.000086711 17 1 -0.000036149 0.000047869 -0.000087096 18 1 -0.000015753 -0.000012874 -0.000074588 19 6 0.001764631 0.000392937 0.000425756 20 1 0.000218436 0.000031905 0.000043515 21 1 0.000104731 0.000106828 0.000043144 22 1 0.000160894 0.000013389 0.000032493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764631 RMS 0.000501548 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003242403 at pt 25 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 11.74475 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276693 1.200489 -0.268210 2 6 0 0.743394 1.072076 -0.630972 3 6 0 0.006527 1.962263 0.042510 4 6 0 -1.389526 2.197976 -0.376230 5 1 0 -3.319889 1.274083 -0.576067 6 1 0 0.410879 0.638455 -1.584092 7 1 0 0.335788 2.454448 0.963760 8 1 0 -1.643886 3.186560 -0.761830 9 6 0 -1.874881 -0.100977 0.332732 10 6 0 1.951849 0.437405 -0.072578 11 8 0 -1.388251 -0.303164 1.421483 12 8 0 -2.125973 -1.127668 -0.547861 13 8 0 2.783072 0.810944 0.715729 14 8 0 1.947437 -0.844547 -0.601955 15 6 0 -1.701733 -2.451778 -0.112255 16 1 0 -2.150667 -3.105643 -0.866337 17 1 0 -0.607082 -2.491388 -0.131500 18 1 0 -2.082126 -2.658556 0.893461 19 6 0 2.898468 -1.796197 -0.067822 20 1 0 2.836969 -2.626144 -0.779583 21 1 0 3.901926 -1.358484 -0.036678 22 1 0 2.572853 -2.091875 0.934675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.044505 0.000000 3 C 2.426920 1.337529 0.000000 4 C 1.339296 2.425261 1.476438 0.000000 5 H 1.090160 4.068672 3.452719 2.149375 0.000000 6 H 3.044744 1.098650 2.135838 2.670673 3.916473 7 H 3.148844 2.149481 1.095153 2.199559 4.138635 8 H 2.142098 3.191751 2.206746 1.091185 2.549718 9 C 1.488758 3.026573 2.807292 2.454259 2.191975 10 C 4.301294 1.474779 2.474412 3.789010 5.361413 11 O 2.430095 3.263091 2.996519 3.080174 3.195174 12 O 2.349731 3.616497 3.800496 3.410531 2.682282 13 O 5.169246 2.458064 3.080254 4.530652 6.255347 14 O 4.704979 2.263626 3.472845 4.521418 5.677498 15 C 3.700535 4.320332 4.735596 4.667695 4.088470 16 H 4.349300 5.087664 5.582397 5.380327 4.542393 17 H 4.054164 3.843375 4.499089 4.760488 4.662159 18 H 4.034795 4.921898 5.141844 5.067319 4.376896 19 C 5.983525 3.631593 4.743577 5.868171 6.953624 20 H 6.407352 4.252290 5.453506 6.426359 7.291096 21 H 6.691583 4.029532 5.119352 6.384604 7.705579 22 H 5.983702 3.976023 4.880371 5.985127 6.952440 6 7 8 9 10 6 H 0.000000 7 H 3.129700 0.000000 8 H 3.375057 2.726308 0.000000 9 C 3.073382 3.437361 3.472654 0.000000 10 C 2.167876 2.784621 4.578452 3.885614 0.000000 11 O 3.627257 3.284242 4.124363 1.209572 3.733219 12 O 3.260151 4.601828 4.346349 1.375713 4.393630 13 O 3.308509 2.958349 5.236859 4.761808 1.204945 14 O 2.350511 3.991522 5.401202 4.004579 1.386961 15 C 4.022310 5.420365 5.675928 2.398804 4.658070 16 H 4.592925 6.359743 6.313443 3.246820 5.478492 17 H 3.597525 5.152659 5.806149 2.745339 3.889657 18 H 4.819090 5.656330 6.090766 2.626514 5.176018 19 C 3.796670 5.069465 6.778089 5.081247 2.425921 20 H 4.146174 5.925165 7.339340 5.460334 3.266287 21 H 4.309254 5.315700 7.206892 5.923621 2.651284 22 H 4.298026 5.066988 6.965694 4.910025 2.792394 11 12 13 14 15 11 O 0.000000 12 O 2.258839 0.000000 13 O 4.374844 5.427117 0.000000 14 O 3.938808 4.083596 2.274913 0.000000 15 C 2.658414 1.457052 5.607530 4.017392 0.000000 16 H 3.697200 2.003602 6.494949 4.687953 1.094404 17 H 2.794692 2.083295 4.807945 3.075546 1.095536 18 H 2.511602 2.103081 5.978225 4.665220 1.094952 19 C 4.777356 5.091402 2.724785 1.447548 4.646892 20 H 5.300322 5.189405 3.748658 1.999227 4.590812 21 H 5.588014 6.053937 2.554284 2.098499 5.709816 22 H 4.373421 5.020615 2.918645 2.075622 4.415618 16 17 18 19 20 16 H 0.000000 17 H 1.816576 0.000000 18 H 1.816995 1.803952 0.000000 19 C 5.276934 3.574385 5.145293 0.000000 20 H 5.011383 3.507088 5.195924 1.095079 0.000000 21 H 6.354115 4.650120 6.193886 1.095213 1.814664 22 H 5.155871 3.377622 4.689527 1.094738 1.814905 21 22 21 H 0.000000 22 H 1.802172 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2223078 0.6968046 0.5034916 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4668465133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000319 0.000133 -0.000041 Rot= 1.000000 -0.000029 0.000016 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216710789320 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=2.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.79D-07 Max=7.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369511 0.000377175 0.000548191 2 6 -0.000257358 -0.001044139 0.000017040 3 6 0.000156871 -0.000496139 -0.000269094 4 6 0.000099742 -0.000120155 0.000155563 5 1 -0.000032802 0.000076419 0.000079956 6 1 -0.000059196 -0.000145827 0.000055453 7 1 0.000057926 0.000000026 -0.000069431 8 1 0.000034901 -0.000003391 0.000012722 9 6 -0.000816277 0.000154869 0.000372294 10 6 0.000288114 -0.000271587 -0.000240314 11 8 -0.001656104 -0.000347505 0.000611760 12 8 -0.000826094 0.000693090 -0.000160743 13 8 0.000511735 0.000772253 -0.001043650 14 8 0.001179336 -0.000659152 0.000441437 15 6 -0.000436621 0.000374166 -0.000784728 16 1 -0.000040331 0.000056673 -0.000083302 17 1 -0.000037576 0.000042780 -0.000083410 18 1 -0.000019264 -0.000010451 -0.000071882 19 6 0.001743833 0.000397698 0.000400975 20 1 0.000215377 0.000033386 0.000040837 21 1 0.000102383 0.000106655 0.000039747 22 1 0.000160916 0.000013155 0.000030577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743833 RMS 0.000493127 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003419589 at pt 25 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 11.92006 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279154 1.202969 -0.264542 2 6 0 0.741626 1.065015 -0.630803 3 6 0 0.007580 1.959010 0.040704 4 6 0 -1.388805 2.197238 -0.375191 5 1 0 -3.322867 1.280160 -0.569800 6 1 0 0.405721 0.626303 -1.580350 7 1 0 0.340621 2.454954 0.958665 8 1 0 -1.641131 3.186425 -0.760820 9 6 0 -1.880333 -0.099929 0.335183 10 6 0 1.953674 0.435550 -0.074238 11 8 0 -1.396627 -0.304939 1.424627 12 8 0 -2.130030 -1.124165 -0.548736 13 8 0 2.785729 0.814880 0.710538 14 8 0 1.953307 -0.847871 -0.599743 15 6 0 -1.704735 -2.449294 -0.117481 16 1 0 -2.154057 -3.101216 -0.873021 17 1 0 -0.610078 -2.488170 -0.138088 18 1 0 -2.083887 -2.659386 0.888020 19 6 0 2.910200 -1.793515 -0.065155 20 1 0 2.854213 -2.624001 -0.776726 21 1 0 3.910947 -1.349618 -0.033532 22 1 0 2.585777 -2.090930 0.937210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.046029 0.000000 3 C 2.427742 1.337525 0.000000 4 C 1.339230 2.426109 1.476352 0.000000 5 H 1.090173 4.070641 3.453322 2.149302 0.000000 6 H 3.045070 1.098608 2.135987 2.672184 3.918050 7 H 3.150702 2.149219 1.095230 2.199205 4.139745 8 H 2.141837 3.192932 2.206182 1.091270 2.549230 9 C 1.488714 3.027357 2.808943 2.454222 2.191927 10 C 4.306040 1.474805 2.474150 3.790288 5.366641 11 O 2.430212 3.267062 3.002083 3.082255 3.193850 12 O 2.349161 3.611877 3.797734 3.407528 2.684042 13 O 5.172469 2.457666 3.078282 4.529510 6.258650 14 O 4.715085 2.264568 3.474853 4.526900 5.689238 15 C 3.700082 4.312604 4.731828 4.664385 4.090449 16 H 4.348782 5.079481 5.577944 5.376528 4.544724 17 H 4.052938 3.833405 4.493426 4.755594 4.663251 18 H 4.035382 4.915435 5.140210 5.066126 4.379536 19 C 5.995671 3.632336 4.745298 5.873983 6.968018 20 H 6.423355 4.253605 5.456693 6.434965 7.310377 21 H 6.699733 4.028869 5.117500 6.386259 7.715659 22 H 5.996794 3.977379 4.883936 5.992336 6.967597 6 7 8 9 10 6 H 0.000000 7 H 3.129664 0.000000 8 H 3.378677 2.723787 0.000000 9 C 3.069646 3.442207 3.472544 0.000000 10 C 2.168160 2.783311 4.578354 3.892810 0.000000 11 O 3.625680 3.294262 4.126207 1.209499 3.744254 12 O 3.249369 4.602876 4.343408 1.375762 4.397101 13 O 3.308802 2.954651 5.233183 4.769686 1.205024 14 O 2.351553 3.992248 5.405689 4.016254 1.386840 15 C 4.006659 5.421552 5.672677 2.399012 4.659201 16 H 4.576809 6.359994 6.309526 3.246908 5.479071 17 H 3.579373 5.151812 5.801025 2.746129 3.889092 18 H 4.804867 5.660362 6.090009 2.626382 5.177496 19 C 3.797861 5.069560 6.782210 5.096833 2.425646 20 H 4.147939 5.926678 7.346388 5.479344 3.265779 21 H 4.310861 5.310975 7.206262 5.936043 2.649416 22 H 4.298152 5.070133 6.971408 4.926729 2.793865 11 12 13 14 15 11 O 0.000000 12 O 2.259020 0.000000 13 O 4.388168 5.432344 0.000000 14 O 3.951570 4.092992 2.274754 0.000000 15 C 2.659189 1.456991 5.612907 4.022239 0.000000 16 H 3.697574 2.003614 6.499612 4.692833 1.094410 17 H 2.797719 2.083121 4.812672 3.078092 1.095541 18 H 2.510715 2.103164 5.984579 4.668399 1.094955 19 C 4.794170 5.107426 2.724137 1.447643 4.661589 20 H 5.319177 5.210006 3.747339 1.999398 4.609678 21 H 5.602493 6.067098 2.550453 2.098738 5.722956 22 H 4.391683 5.038007 2.921488 2.075437 4.432753 16 17 18 19 20 16 H 0.000000 17 H 1.816541 0.000000 18 H 1.816977 1.803975 0.000000 19 C 5.292393 3.588903 5.157439 0.000000 20 H 5.031875 3.525283 5.211282 1.095068 0.000000 21 H 6.368447 4.663358 6.205061 1.095236 1.814684 22 H 5.173359 3.395226 4.704394 1.094734 1.814883 21 22 21 H 0.000000 22 H 1.802210 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2241784 0.6940665 0.5023420 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3225780722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000313 0.000135 -0.000041 Rot= 1.000000 -0.000027 0.000014 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216910913702 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=2.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.77D-07 Max=7.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348429 0.000368173 0.000533838 2 6 -0.000266275 -0.001037974 0.000036794 3 6 0.000159529 -0.000472367 -0.000268242 4 6 0.000101329 -0.000112591 0.000155103 5 1 -0.000030779 0.000074506 0.000077967 6 1 -0.000060647 -0.000146137 0.000059495 7 1 0.000058584 0.000003433 -0.000071928 8 1 0.000033649 -0.000002870 0.000013242 9 6 -0.000789847 0.000150195 0.000361410 10 6 0.000275309 -0.000271582 -0.000230384 11 8 -0.001649502 -0.000348554 0.000606246 12 8 -0.000767317 0.000684007 -0.000174358 13 8 0.000494471 0.000758629 -0.001037035 14 8 0.001150583 -0.000650486 0.000444641 15 6 -0.000452157 0.000362216 -0.000757688 16 1 -0.000043027 0.000055595 -0.000080076 17 1 -0.000038828 0.000038110 -0.000079837 18 1 -0.000022496 -0.000008245 -0.000069315 19 6 0.001722696 0.000401881 0.000376773 20 1 0.000212213 0.000034750 0.000038226 21 1 0.000100091 0.000106324 0.000036421 22 1 0.000160849 0.000012988 0.000028707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722696 RMS 0.000485098 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003609010 at pt 25 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 12.09537 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281513 1.205429 -0.260915 2 6 0 0.739777 1.057883 -0.630498 3 6 0 0.008663 1.955867 0.038877 4 6 0 -1.388065 2.196535 -0.374141 5 1 0 -3.325724 1.286183 -0.563593 6 1 0 0.400348 0.613902 -1.576293 7 1 0 0.345595 2.455775 0.953348 8 1 0 -1.638430 3.186322 -0.759753 9 6 0 -1.885696 -0.098894 0.337596 10 6 0 1.955441 0.433665 -0.075856 11 8 0 -1.405099 -0.306747 1.427794 12 8 0 -2.133857 -1.120657 -0.549691 13 8 0 2.788343 0.818809 0.705303 14 8 0 1.959122 -0.851201 -0.597481 15 6 0 -1.707884 -2.446851 -0.122606 16 1 0 -2.157706 -3.096802 -0.879553 17 1 0 -0.613233 -2.485263 -0.144489 18 1 0 -2.085916 -2.660046 0.882669 19 6 0 2.921970 -1.790766 -0.062611 20 1 0 2.871470 -2.621719 -0.774030 21 1 0 3.919942 -1.340635 -0.030607 22 1 0 2.598892 -2.089990 0.939646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.047385 0.000000 3 C 2.428567 1.337522 0.000000 4 C 1.339164 2.426924 1.476263 0.000000 5 H 1.090189 4.072456 3.453923 2.149222 0.000000 6 H 3.045078 1.098571 2.136132 2.673634 3.919328 7 H 3.152696 2.148965 1.095303 2.198866 4.140971 8 H 2.141572 3.194186 2.205616 1.091355 2.548719 9 C 1.488672 3.027944 2.810671 2.454221 2.191862 10 C 4.310644 1.474827 2.473906 3.791533 5.371721 11 O 2.430332 3.270974 3.007862 3.084425 3.192468 12 O 2.348589 3.606984 3.794971 3.404525 2.685818 13 O 5.175567 2.457264 3.076304 4.528324 6.261818 14 O 4.725039 2.265501 3.476906 4.532355 5.700804 15 C 3.699639 4.304899 4.728269 4.661179 4.092361 16 H 4.348245 5.071374 5.573700 5.372821 4.546939 17 H 4.051904 3.823705 4.488208 4.751036 4.664447 18 H 4.035833 4.908891 5.138667 5.064874 4.381955 19 C 6.007724 3.633079 4.747096 5.879798 6.982283 20 H 6.439222 4.254901 5.459925 6.443534 7.329475 21 H 6.707722 4.028177 5.115649 6.387843 7.725537 22 H 6.009949 3.978789 4.887702 5.999680 6.982789 6 7 8 9 10 6 H 0.000000 7 H 3.129628 0.000000 8 H 3.382409 2.721171 0.000000 9 C 3.065460 3.447339 3.472457 0.000000 10 C 2.168435 2.782049 4.578290 3.899859 0.000000 11 O 3.623778 3.304777 4.128115 1.209425 3.755317 12 O 3.238024 4.604093 4.340465 1.375813 4.400318 13 O 3.309107 2.950966 5.229515 4.777451 1.205103 14 O 2.352526 3.993073 5.410204 4.027774 1.386718 15 C 3.990746 5.423116 5.669516 2.399230 4.660419 16 H 4.560527 6.360593 6.305683 3.246982 5.479790 17 H 3.561212 5.151548 5.796244 2.747058 3.888822 18 H 4.790276 5.664704 6.089155 2.626156 5.179033 19 C 3.798979 5.069811 6.786358 5.112362 2.425375 20 H 4.149616 5.928307 7.353417 5.498271 3.265260 21 H 4.312413 5.306303 7.205587 5.948355 2.647537 22 H 4.298206 5.073609 6.977271 4.943527 2.795372 11 12 13 14 15 11 O 0.000000 12 O 2.259200 0.000000 13 O 4.401571 5.437334 0.000000 14 O 3.964361 4.102118 2.274596 0.000000 15 C 2.659974 1.456930 5.618365 4.027225 0.000000 16 H 3.697928 2.003628 6.504397 4.697931 1.094415 17 H 2.800903 2.082940 4.817651 3.080969 1.095544 18 H 2.509720 2.103253 5.991018 4.671734 1.094960 19 C 4.811148 5.123249 2.723496 1.447737 4.676493 20 H 5.338180 5.230374 3.746007 1.999570 4.628760 21 H 5.617110 6.079994 2.546621 2.098977 5.736253 22 H 4.410237 5.055358 2.924366 2.075250 4.450174 16 17 18 19 20 16 H 0.000000 17 H 1.816507 0.000000 18 H 1.816958 1.803995 0.000000 19 C 5.308128 3.603704 5.169924 0.000000 20 H 5.052667 3.543740 5.227025 1.095057 0.000000 21 H 6.382996 4.676838 6.216530 1.095258 1.814703 22 H 5.191183 3.413112 4.719707 1.094729 1.814861 21 22 21 H 0.000000 22 H 1.802248 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2260278 0.6913617 0.5011987 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1793974678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000308 0.000136 -0.000040 Rot= 1.000000 -0.000026 0.000013 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217107946587 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=2.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.75D-07 Max=7.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.00D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328696 0.000359538 0.000519825 2 6 -0.000274159 -0.001031466 0.000056183 3 6 0.000161970 -0.000450198 -0.000267353 4 6 0.000102888 -0.000105629 0.000154216 5 1 -0.000028879 0.000072685 0.000076023 6 1 -0.000061873 -0.000146261 0.000063450 7 1 0.000059114 0.000006505 -0.000074340 8 1 0.000032495 -0.000002402 0.000013661 9 6 -0.000765099 0.000145812 0.000350971 10 6 0.000263382 -0.000271387 -0.000220538 11 8 -0.001642801 -0.000348873 0.000600104 12 8 -0.000712401 0.000674924 -0.000186367 13 8 0.000478105 0.000745001 -0.001030006 14 8 0.001123288 -0.000641535 0.000447221 15 6 -0.000465422 0.000350862 -0.000731664 16 1 -0.000045312 0.000054542 -0.000077026 17 1 -0.000039914 0.000033833 -0.000076372 18 1 -0.000025466 -0.000006238 -0.000066882 19 6 0.001701272 0.000405545 0.000353160 20 1 0.000208958 0.000036002 0.000035682 21 1 0.000097851 0.000105854 0.000033169 22 1 0.000160699 0.000012886 0.000026882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701272 RMS 0.000477414 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 = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003808583 at pt 25 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 12.27068 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283773 1.207872 -0.257329 2 6 0 0.737851 1.050684 -0.630056 3 6 0 0.009772 1.952829 0.037029 4 6 0 -1.387306 2.195866 -0.373082 5 1 0 -3.328464 1.292154 -0.557447 6 1 0 0.394773 0.601268 -1.571920 7 1 0 0.350702 2.456893 0.947814 8 1 0 -1.635779 3.186247 -0.758636 9 6 0 -1.890975 -0.097872 0.339970 10 6 0 1.957154 0.431751 -0.077431 11 8 0 -1.413664 -0.308582 1.430980 12 8 0 -2.137465 -1.117145 -0.550721 13 8 0 2.790916 0.822729 0.700027 14 8 0 1.964886 -0.854534 -0.595174 15 6 0 -1.711166 -2.444446 -0.127629 16 1 0 -2.161588 -3.092402 -0.885938 17 1 0 -0.616530 -2.482648 -0.150700 18 1 0 -2.088201 -2.660551 0.877405 19 6 0 2.933770 -1.787952 -0.060191 20 1 0 2.888723 -2.619302 -0.771496 21 1 0 3.928905 -1.331548 -0.027907 22 1 0 2.612188 -2.089051 0.941981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.048581 0.000000 3 C 2.429395 1.337523 0.000000 4 C 1.339099 2.427709 1.476173 0.000000 5 H 1.090207 4.074125 3.454521 2.149135 0.000000 6 H 3.044787 1.098538 2.136273 2.675025 3.920327 7 H 3.154819 2.148716 1.095373 2.198539 4.142305 8 H 2.141302 3.195509 2.205049 1.091441 2.548185 9 C 1.488631 3.028343 2.812470 2.454253 2.191780 10 C 4.315112 1.474847 2.473677 3.792746 5.376659 11 O 2.430455 3.274827 3.013843 3.086681 3.191028 12 O 2.348018 3.601836 3.792206 3.401520 2.687609 13 O 5.178546 2.456860 3.074322 4.527097 6.264855 14 O 4.734846 2.266427 3.479000 4.537781 5.712201 15 C 3.699206 4.297215 4.724910 4.658072 4.094212 16 H 4.347692 5.063337 5.569653 5.369200 4.549047 17 H 4.051050 3.814259 4.483409 4.746793 4.665742 18 H 4.036157 4.902273 5.137217 5.063572 4.384167 19 C 6.019683 3.633822 4.748964 5.885610 6.996419 20 H 6.454947 4.256179 5.463191 6.452054 7.348381 21 H 6.715554 4.027461 5.113801 6.389358 7.735220 22 H 6.023162 3.980248 4.891656 6.007150 6.998012 6 7 8 9 10 6 H 0.000000 7 H 3.129592 0.000000 8 H 3.386250 2.718462 0.000000 9 C 3.060843 3.452740 3.472390 0.000000 10 C 2.168702 2.780830 4.578259 3.906767 0.000000 11 O 3.621557 3.315764 4.130083 1.209351 3.766406 12 O 3.226146 4.605467 4.337523 1.375865 4.403293 13 O 3.309425 2.947293 5.225853 4.785108 1.205182 14 O 2.353433 3.993989 5.414741 4.039146 1.386596 15 C 3.974585 5.425034 5.666441 2.399456 4.661717 16 H 4.544089 6.361518 6.301913 3.247043 5.480636 17 H 3.543040 5.151828 5.791789 2.748113 3.888823 18 H 4.775334 5.669341 6.088215 2.625844 5.180632 19 C 3.800027 5.070209 6.790527 5.127833 2.425110 20 H 4.151209 5.930036 7.360413 5.517108 3.264731 21 H 4.313913 5.301684 7.204870 5.960562 2.645653 22 H 4.298190 5.077396 6.983272 4.960412 2.796911 11 12 13 14 15 11 O 0.000000 12 O 2.259380 0.000000 13 O 4.415048 5.442097 0.000000 14 O 3.977180 4.110988 2.274441 0.000000 15 C 2.660767 1.456868 5.623895 4.032341 0.000000 16 H 3.698263 2.003644 6.509288 4.703231 1.094422 17 H 2.804228 2.082752 4.822857 3.084157 1.095545 18 H 2.508625 2.103347 5.997540 4.675222 1.094966 19 C 4.828282 5.138874 2.722865 1.447830 4.691584 20 H 5.357318 5.250503 3.744666 1.999742 4.648023 21 H 5.631860 6.092631 2.542797 2.099216 5.749686 22 H 4.429071 5.072668 2.927276 2.075061 4.467859 16 17 18 19 20 16 H 0.000000 17 H 1.816474 0.000000 18 H 1.816937 1.804014 0.000000 19 C 5.324107 3.618760 5.182732 0.000000 20 H 5.073712 3.562424 5.243124 1.095047 0.000000 21 H 6.397728 4.690533 6.228275 1.095282 1.814722 22 H 5.209312 3.431252 4.735445 1.094725 1.814839 21 22 21 H 0.000000 22 H 1.802287 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2278573 0.6886900 0.5000619 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0373488154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000303 0.000138 -0.000040 Rot= 1.000000 -0.000025 0.000011 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217302013253 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.73D-07 Max=7.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310227 0.000351248 0.000506147 2 6 -0.000281043 -0.001024588 0.000075152 3 6 0.000164194 -0.000429570 -0.000266416 4 6 0.000104413 -0.000099244 0.000152951 5 1 -0.000027093 0.000070950 0.000074123 6 1 -0.000062882 -0.000146198 0.000067303 7 1 0.000059521 0.000009250 -0.000076658 8 1 0.000031432 -0.000001983 0.000013988 9 6 -0.000741919 0.000141701 0.000340957 10 6 0.000252265 -0.000271019 -0.000210808 11 8 -0.001635986 -0.000348495 0.000593397 12 8 -0.000661061 0.000665834 -0.000196863 13 8 0.000462555 0.000731360 -0.001022591 14 8 0.001097307 -0.000632350 0.000449227 15 6 -0.000476582 0.000340089 -0.000706621 16 1 -0.000047220 0.000053516 -0.000074148 17 1 -0.000040848 0.000029923 -0.000073009 18 1 -0.000028189 -0.000004414 -0.000064579 19 6 0.001679603 0.000408734 0.000330143 20 1 0.000205627 0.000037146 0.000033209 21 1 0.000095661 0.000105262 0.000029991 22 1 0.000160472 0.000012846 0.000025105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679603 RMS 0.000470034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004016867 at pt 25 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 12.44598 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285939 1.210296 -0.253786 2 6 0 0.735856 1.043425 -0.629475 3 6 0 0.010909 1.949891 0.035162 4 6 0 -1.386527 2.195229 -0.372018 5 1 0 -3.331090 1.298073 -0.551365 6 1 0 0.389011 0.588414 -1.567232 7 1 0 0.355934 2.458290 0.942068 8 1 0 -1.633173 3.186199 -0.757476 9 6 0 -1.896176 -0.096861 0.342306 10 6 0 1.958816 0.429810 -0.078962 11 8 0 -1.422318 -0.310443 1.434181 12 8 0 -2.140862 -1.113632 -0.551818 13 8 0 2.793449 0.826636 0.694713 14 8 0 1.970599 -0.857867 -0.592824 15 6 0 -1.714570 -2.442079 -0.132552 16 1 0 -2.165677 -3.088017 -0.892182 17 1 0 -0.619959 -2.480306 -0.156722 18 1 0 -2.090731 -2.660909 0.872228 19 6 0 2.945593 -1.785077 -0.057896 20 1 0 2.905956 -2.616755 -0.769124 21 1 0 3.937833 -1.322370 -0.025433 22 1 0 2.625657 -2.088108 0.944215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.049629 0.000000 3 C 2.430227 1.337525 0.000000 4 C 1.339035 2.428465 1.476080 0.000000 5 H 1.090228 4.075659 3.455117 2.149042 0.000000 6 H 3.044213 1.098510 2.136411 2.676364 3.921065 7 H 3.157064 2.148472 1.095440 2.198225 4.143741 8 H 2.141028 3.196899 2.204481 1.091528 2.547630 9 C 1.488590 3.028565 2.814339 2.454318 2.191681 10 C 4.319453 1.474863 2.473462 3.793930 5.381464 11 O 2.430580 3.278620 3.020017 3.089017 3.189534 12 O 2.347447 3.596447 3.789437 3.398515 2.689417 13 O 5.181412 2.456453 3.072335 4.525832 6.267770 14 O 4.744509 2.267343 3.481129 4.543175 5.723435 15 C 3.698784 4.289552 4.721737 4.655059 4.096008 16 H 4.347126 5.055366 5.565790 5.365663 4.551059 17 H 4.050365 3.805051 4.479003 4.742848 4.667133 18 H 4.036364 4.895589 5.135859 5.062225 4.386188 19 C 6.031547 3.634565 4.750897 5.891414 7.010426 20 H 6.470523 4.257435 5.466483 6.460517 7.367091 21 H 6.723234 4.026724 5.111956 6.390808 7.744712 22 H 6.036427 3.981752 4.895786 6.014737 7.013260 6 7 8 9 10 6 H 0.000000 7 H 3.129556 0.000000 8 H 3.390195 2.715667 0.000000 9 C 3.055817 3.458397 3.472344 0.000000 10 C 2.168962 2.779652 4.578258 3.913543 0.000000 11 O 3.619024 3.327197 4.132108 1.209276 3.777518 12 O 3.213764 4.606985 4.334580 1.375919 4.406038 13 O 3.309754 2.943630 5.222200 4.792663 1.205261 14 O 2.354277 3.994989 5.419295 4.050376 1.386473 15 C 3.958187 5.427284 5.663450 2.399691 4.663087 16 H 4.527501 6.362745 6.298214 3.247093 5.481595 17 H 3.524855 5.152615 5.787641 2.749286 3.889075 18 H 4.760061 5.674262 6.087196 2.625454 5.182291 19 C 3.801008 5.070742 6.794710 5.143244 2.424850 20 H 4.152721 5.931852 7.367367 5.535848 3.264193 21 H 4.315365 5.297117 7.204109 5.972668 2.643767 22 H 4.298107 5.081475 6.989399 4.977382 2.798478 11 12 13 14 15 11 O 0.000000 12 O 2.259560 0.000000 13 O 4.428595 5.446642 0.000000 14 O 3.990026 4.119613 2.274288 0.000000 15 C 2.661567 1.456805 5.629485 4.037579 0.000000 16 H 3.698577 2.003662 6.514267 4.708711 1.094428 17 H 2.807679 2.082558 4.828267 3.087634 1.095545 18 H 2.507441 2.103447 6.004140 4.678861 1.094973 19 C 4.845563 5.154301 2.722244 1.447922 4.706839 20 H 5.376577 5.270386 3.743316 1.999915 4.667439 21 H 5.646741 6.105013 2.538986 2.099453 5.763235 22 H 4.448175 5.089933 2.930211 2.074869 4.485787 16 17 18 19 20 16 H 0.000000 17 H 1.816441 0.000000 18 H 1.816915 1.804031 0.000000 19 C 5.340296 3.634043 5.195841 0.000000 20 H 5.094967 3.581302 5.259550 1.095036 0.000000 21 H 6.412612 4.704415 6.240278 1.095305 1.814740 22 H 5.227720 3.449624 4.751589 1.094721 1.814818 21 22 21 H 0.000000 22 H 1.802326 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296683 0.6860506 0.4989315 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8964719715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000298 0.000139 -0.000040 Rot= 1.000000 -0.000023 0.000009 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217493222599 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.72D-07 Max=7.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.04D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292942 0.000343277 0.000492799 2 6 -0.000286962 -0.001017316 0.000093654 3 6 0.000166199 -0.000410425 -0.000265428 4 6 0.000105898 -0.000093410 0.000151347 5 1 -0.000025414 0.000069296 0.000072266 6 1 -0.000063681 -0.000145949 0.000071041 7 1 0.000059809 0.000011680 -0.000078875 8 1 0.000030454 -0.000001611 0.000014232 9 6 -0.000720189 0.000137848 0.000331354 10 6 0.000241898 -0.000270484 -0.000201214 11 8 -0.001629045 -0.000347459 0.000586190 12 8 -0.000613027 0.000656731 -0.000205940 13 8 0.000447745 0.000717697 -0.001014820 14 8 0.001072509 -0.000622980 0.000450708 15 6 -0.000485794 0.000329883 -0.000682521 16 1 -0.000048779 0.000052521 -0.000071434 17 1 -0.000041637 0.000026353 -0.000069744 18 1 -0.000030682 -0.000002759 -0.000062400 19 6 0.001657721 0.000411490 0.000307721 20 1 0.000202231 0.000038187 0.000030807 21 1 0.000093520 0.000104563 0.000026886 22 1 0.000160170 0.000012867 0.000023373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657721 RMS 0.000462920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004232199 at pt 25 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 12.62129 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288016 1.212702 -0.250287 2 6 0 0.733796 1.036109 -0.628757 3 6 0 0.012070 1.947047 0.033277 4 6 0 -1.385728 2.194620 -0.370952 5 1 0 -3.333608 1.303944 -0.545347 6 1 0 0.383076 0.575356 -1.562231 7 1 0 0.361282 2.459949 0.936112 8 1 0 -1.630608 3.186174 -0.756279 9 6 0 -1.901303 -0.095861 0.344606 10 6 0 1.960430 0.427844 -0.080446 11 8 0 -1.431060 -0.312323 1.437393 12 8 0 -2.144059 -1.110117 -0.552978 13 8 0 2.795943 0.830528 0.689366 14 8 0 1.976264 -0.861198 -0.590434 15 6 0 -1.718083 -2.439748 -0.137376 16 1 0 -2.169949 -3.083650 -0.898292 17 1 0 -0.623505 -2.478220 -0.162555 18 1 0 -2.093494 -2.661132 0.867134 19 6 0 2.957431 -1.782142 -0.055727 20 1 0 2.923154 -2.614082 -0.766912 21 1 0 3.946721 -1.313111 -0.023187 22 1 0 2.639291 -2.087158 0.946349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.050537 0.000000 3 C 2.431062 1.337530 0.000000 4 C 1.338972 2.429196 1.475985 0.000000 5 H 1.090251 4.077066 3.455712 2.148942 0.000000 6 H 3.043377 1.098486 2.136546 2.677653 3.921560 7 H 3.159422 2.148233 1.095505 2.197922 4.145272 8 H 2.140749 3.198352 2.203912 1.091615 2.547055 9 C 1.488550 3.028620 2.816273 2.454413 2.191568 10 C 4.323672 1.474877 2.473261 3.795084 5.386142 11 O 2.430707 3.282354 3.026370 3.091428 3.187988 12 O 2.346877 3.590832 3.786665 3.395509 2.691241 13 O 5.184172 2.456046 3.070345 4.524532 6.270569 14 O 4.754034 2.268252 3.483290 4.548536 5.734510 15 C 3.698373 4.281909 4.718741 4.652137 4.097755 16 H 4.346550 5.047455 5.562098 5.362203 4.552984 17 H 4.049839 3.796066 4.474962 4.739182 4.668614 18 H 4.036465 4.888849 5.134591 5.060841 4.388031 19 C 6.043315 3.635307 4.752886 5.897206 7.024303 20 H 6.485944 4.258669 5.469790 6.468915 7.385600 21 H 6.730769 4.025970 5.110117 6.392193 7.754019 22 H 6.049741 3.983298 4.900081 6.022431 7.028531 6 7 8 9 10 6 H 0.000000 7 H 3.129519 0.000000 8 H 3.394239 2.712788 0.000000 9 C 3.050401 3.464294 3.472316 0.000000 10 C 2.169215 2.778510 4.578285 3.920194 0.000000 11 O 3.616187 3.339052 4.134187 1.209201 3.788653 12 O 3.200909 4.608633 4.331637 1.375974 4.408564 13 O 3.310095 2.939978 5.218555 4.800122 1.205341 14 O 2.355063 3.996064 5.423860 4.061473 1.386350 15 C 3.941565 5.429841 5.660538 2.399934 4.664524 16 H 4.510773 6.364249 6.294582 3.247130 5.482654 17 H 3.506654 5.153871 5.783781 2.750566 3.889559 18 H 4.744477 5.679450 6.086109 2.624993 5.184012 19 C 3.801928 5.071398 6.798901 5.158596 2.424595 20 H 4.154159 5.933740 7.374269 5.554484 3.263646 21 H 4.316773 5.292600 7.203305 5.984677 2.641885 22 H 4.297959 5.085825 6.995642 4.994432 2.800070 11 12 13 14 15 11 O 0.000000 12 O 2.259739 0.000000 13 O 4.442207 5.450976 0.000000 14 O 4.002899 4.128004 2.274137 0.000000 15 C 2.662370 1.456742 5.635126 4.042930 0.000000 16 H 3.698870 2.003683 6.519320 4.714355 1.094434 17 H 2.811243 2.082359 4.833860 3.091381 1.095544 18 H 2.506175 2.103550 6.010814 4.682648 1.094982 19 C 4.862986 5.169534 2.721634 1.448013 4.722240 20 H 5.395946 5.290021 3.741960 2.000087 4.686981 21 H 5.661749 6.117147 2.535195 2.099690 5.776882 22 H 4.467541 5.107154 2.933167 2.074677 4.503942 16 17 18 19 20 16 H 0.000000 17 H 1.816409 0.000000 18 H 1.816892 1.804046 0.000000 19 C 5.356665 3.649526 5.209236 0.000000 20 H 5.116390 3.600346 5.276274 1.095026 0.000000 21 H 6.427618 4.718461 6.252522 1.095328 1.814757 22 H 5.246378 3.468203 4.768120 1.094716 1.814797 21 22 21 H 0.000000 22 H 1.802366 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2314623 0.6834431 0.4978077 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7568024116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000294 0.000140 -0.000041 Rot= 1.000000 -0.000022 0.000007 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217681668855 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.15D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.70D-07 Max=7.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276763 0.000335605 0.000479775 2 6 -0.000291947 -0.001009634 0.000111646 3 6 0.000167985 -0.000392698 -0.000264381 4 6 0.000107338 -0.000088104 0.000149441 5 1 -0.000023835 0.000067717 0.000070451 6 1 -0.000064278 -0.000145514 0.000074653 7 1 0.000059982 0.000013805 -0.000080984 8 1 0.000029555 -0.000001284 0.000014399 9 6 -0.000699806 0.000134232 0.000322148 10 6 0.000232221 -0.000269792 -0.000191780 11 8 -0.001621971 -0.000345804 0.000578542 12 8 -0.000568044 0.000647616 -0.000213693 13 8 0.000433612 0.000704009 -0.001006714 14 8 0.001048777 -0.000613463 0.000451708 15 6 -0.000493209 0.000320224 -0.000659326 16 1 -0.000050019 0.000051556 -0.000068875 17 1 -0.000042292 0.000023099 -0.000066573 18 1 -0.000032958 -0.000001258 -0.000060341 19 6 0.001635651 0.000413845 0.000285892 20 1 0.000198779 0.000039129 0.000028475 21 1 0.000091423 0.000103770 0.000023854 22 1 0.000159800 0.000012944 0.000021686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635651 RMS 0.000456039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004453249 at pt 25 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 12.79660 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290007 1.215090 -0.246831 2 6 0 0.731678 1.028740 -0.627900 3 6 0 0.013255 1.944289 0.031373 4 6 0 -1.384909 2.194037 -0.369886 5 1 0 -3.336021 1.309769 -0.539396 6 1 0 0.376984 0.562109 -1.556918 7 1 0 0.366737 2.461851 0.929953 8 1 0 -1.628081 3.186171 -0.755051 9 6 0 -1.906361 -0.094871 0.346869 10 6 0 1.961999 0.425853 -0.081884 11 8 0 -1.439888 -0.314221 1.440612 12 8 0 -2.147063 -1.106603 -0.554195 13 8 0 2.798399 0.834403 0.683988 14 8 0 1.981881 -0.864524 -0.588006 15 6 0 -1.721696 -2.437452 -0.142102 16 1 0 -2.174380 -3.079301 -0.904275 17 1 0 -0.627157 -2.476371 -0.168198 18 1 0 -2.096478 -2.661229 0.862122 19 6 0 2.969280 -1.779151 -0.053685 20 1 0 2.940305 -2.611288 -0.764860 21 1 0 3.955568 -1.303782 -0.021172 22 1 0 2.653084 -2.086194 0.948382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.051315 0.000000 3 C 2.431901 1.337536 0.000000 4 C 1.338910 2.429903 1.475888 0.000000 5 H 1.090277 4.078356 3.456304 2.148837 0.000000 6 H 3.042295 1.098466 2.136678 2.678899 3.921831 7 H 3.161886 2.147998 1.095567 2.197629 4.146890 8 H 2.140466 3.199865 2.203342 1.091703 2.546459 9 C 1.488510 3.028519 2.818268 2.454536 2.191439 10 C 4.327777 1.474889 2.473071 3.796210 5.390699 11 O 2.430836 3.286029 3.032894 3.093911 3.186393 12 O 2.346309 3.585007 3.783888 3.392502 2.693083 13 O 5.186832 2.455637 3.068352 4.523198 6.273257 14 O 4.763426 2.269151 3.485477 4.553860 5.745433 15 C 3.697973 4.274287 4.715909 4.649300 4.099457 16 H 4.345963 5.039599 5.558564 5.358817 4.554831 17 H 4.049461 3.787289 4.471263 4.735776 4.670180 18 H 4.036469 4.882059 5.133411 5.059425 4.389709 19 C 6.054989 3.636047 4.754927 5.902980 7.038051 20 H 6.501206 4.259882 5.473106 6.477239 7.403903 21 H 6.738163 4.025201 5.108283 6.393514 7.763148 22 H 6.063099 3.984882 4.904529 6.030224 7.043822 6 7 8 9 10 6 H 0.000000 7 H 3.129481 0.000000 8 H 3.398379 2.709830 0.000000 9 C 3.044617 3.470416 3.472306 0.000000 10 C 2.169461 2.777402 4.578339 3.926728 0.000000 11 O 3.613055 3.351305 4.136315 1.209126 3.799807 12 O 3.187612 4.610396 4.328695 1.376029 4.410883 13 O 3.310447 2.936335 5.214918 4.807491 1.205421 14 O 2.355794 3.997206 5.428431 4.072442 1.386227 15 C 3.924733 5.432681 5.657703 2.400183 4.666020 16 H 4.493915 6.366006 6.291014 3.247155 5.483799 17 H 3.488439 5.155559 5.780193 2.751944 3.890255 18 H 4.728602 5.684890 6.084960 2.624466 5.185793 19 C 3.802789 5.072166 6.803093 5.173888 2.424346 20 H 4.155528 5.935686 7.381109 5.573012 3.263091 21 H 4.318139 5.288131 7.202457 5.996593 2.640007 22 H 4.297752 5.090426 7.001992 5.011559 2.801683 11 12 13 14 15 11 O 0.000000 12 O 2.259917 0.000000 13 O 4.455883 5.455108 0.000000 14 O 4.015797 4.136173 2.273988 0.000000 15 C 2.663176 1.456679 5.640808 4.048384 0.000000 16 H 3.699140 2.003706 6.524430 4.720145 1.094441 17 H 2.814905 2.082155 4.839616 3.095379 1.095541 18 H 2.504837 2.103658 6.017557 4.686580 1.094991 19 C 4.880544 5.184573 2.721034 1.448102 4.737767 20 H 5.415414 5.309403 3.740599 2.000259 4.706622 21 H 5.676881 6.129037 2.531427 2.099925 5.790609 22 H 4.487159 5.124329 2.936139 2.074483 4.522304 16 17 18 19 20 16 H 0.000000 17 H 1.816379 0.000000 18 H 1.816869 1.804061 0.000000 19 C 5.373186 3.665186 5.222899 0.000000 20 H 5.137944 3.619529 5.293273 1.095016 0.000000 21 H 6.442716 4.732647 6.264992 1.095352 1.814773 22 H 5.265264 3.486972 4.785023 1.094712 1.814777 21 22 21 H 0.000000 22 H 1.802406 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2332409 0.6808667 0.4966904 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.6183711596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000290 0.000141 -0.000041 Rot= 1.000000 -0.000021 0.000006 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217867433116 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.04D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=7.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.42D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261621 0.000328210 0.000467070 2 6 -0.000296036 -0.001001528 0.000129089 3 6 0.000169554 -0.000376325 -0.000263269 4 6 0.000108726 -0.000083301 0.000147260 5 1 -0.000022348 0.000066208 0.000068677 6 1 -0.000064681 -0.000144897 0.000078127 7 1 0.000060046 0.000015638 -0.000082979 8 1 0.000028729 -0.000001001 0.000014496 9 6 -0.000680669 0.000130839 0.000313322 10 6 0.000223186 -0.000268949 -0.000182518 11 8 -0.001614758 -0.000343569 0.000570509 12 8 -0.000525869 0.000638492 -0.000220208 13 8 0.000420102 0.000690295 -0.000998296 14 8 0.001026006 -0.000603832 0.000452269 15 6 -0.000498962 0.000311086 -0.000637000 16 1 -0.000050967 0.000050622 -0.000066466 17 1 -0.000042822 0.000020136 -0.000063490 18 1 -0.000035035 0.000000101 -0.000058394 19 6 0.001613410 0.000415831 0.000264646 20 1 0.000195281 0.000039976 0.000026215 21 1 0.000089369 0.000102891 0.000020895 22 1 0.000159361 0.000013076 0.000020044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614758 RMS 0.000449361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004678721 at pt 25 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 12.97191 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291917 1.217461 -0.243420 2 6 0 0.729507 1.021324 -0.626906 3 6 0 0.014462 1.941613 0.029452 4 6 0 -1.384071 2.193477 -0.368822 5 1 0 -3.338335 1.315549 -0.533511 6 1 0 0.370749 0.548689 -1.551297 7 1 0 0.372293 2.463976 0.923595 8 1 0 -1.625586 3.186187 -0.753798 9 6 0 -1.911355 -0.093890 0.349097 10 6 0 1.963525 0.423839 -0.083274 11 8 0 -1.448799 -0.316133 1.443837 12 8 0 -2.149884 -1.103091 -0.555464 13 8 0 2.800819 0.838259 0.678582 14 8 0 1.987454 -0.867843 -0.585542 15 6 0 -1.725397 -2.435188 -0.146733 16 1 0 -2.178949 -3.074969 -0.910137 17 1 0 -0.630905 -2.474742 -0.173652 18 1 0 -2.099673 -2.661210 0.857189 19 6 0 2.981134 -1.776105 -0.051770 20 1 0 2.957396 -2.608376 -0.762965 21 1 0 3.964369 -1.294392 -0.019389 22 1 0 2.667030 -2.085214 0.950315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.051972 0.000000 3 C 2.432743 1.337545 0.000000 4 C 1.338850 2.430589 1.475789 0.000000 5 H 1.090304 4.079537 3.456895 2.148726 0.000000 6 H 3.040986 1.098449 2.136808 2.680106 3.921896 7 H 3.164449 2.147766 1.095627 2.197345 4.148590 8 H 2.140179 3.201437 2.202771 1.091791 2.545844 9 C 1.488471 3.028273 2.820322 2.454686 2.191297 10 C 4.331775 1.474898 2.472892 3.797309 5.395143 11 O 2.430966 3.289648 3.039578 3.096460 3.184750 12 O 2.345743 3.578985 3.781104 3.389494 2.694944 13 O 5.189398 2.455228 3.066357 4.521834 6.275841 14 O 4.772689 2.270042 3.487686 4.559147 5.756208 15 C 3.697586 4.266684 4.713230 4.646544 4.101121 16 H 4.345368 5.031793 5.555175 5.355499 4.556607 17 H 4.049222 3.778708 4.467879 4.732613 4.671829 18 H 4.036383 4.875228 5.132319 5.057982 4.391235 19 C 6.066567 3.636786 4.757013 5.908733 7.051672 20 H 6.516307 4.261071 5.476422 6.485483 7.421999 21 H 6.745422 4.024419 5.106455 6.394775 7.772103 22 H 6.076498 3.986502 4.909118 6.038107 7.059131 6 7 8 9 10 6 H 0.000000 7 H 3.129444 0.000000 8 H 3.402610 2.706798 0.000000 9 C 3.038487 3.476748 3.472311 0.000000 10 C 2.169703 2.776322 4.578415 3.933152 0.000000 11 O 3.609640 3.363932 4.138490 1.209051 3.810982 12 O 3.173902 4.612262 4.325753 1.376086 4.413004 13 O 3.310808 2.932700 5.211290 4.814774 1.205501 14 O 2.356476 3.998407 5.433003 4.083291 1.386105 15 C 3.907704 5.435781 5.654940 2.400438 4.667569 16 H 4.476934 6.367991 6.287505 3.247169 5.485019 17 H 3.470209 5.157644 5.776857 2.753412 3.891144 18 H 4.712456 5.690567 6.083756 2.623881 5.187636 19 C 3.803598 5.073034 6.807280 5.189123 2.424103 20 H 4.156834 5.937677 7.387880 5.591428 3.262528 21 H 4.319467 5.283707 7.201565 6.008421 2.638139 22 H 4.297489 5.095259 7.008439 5.028762 2.803314 11 12 13 14 15 11 O 0.000000 12 O 2.260094 0.000000 13 O 4.469619 5.459045 0.000000 14 O 4.028721 4.144129 2.273842 0.000000 15 C 2.663984 1.456616 5.646524 4.053934 0.000000 16 H 3.699389 2.003731 6.529584 4.726063 1.094447 17 H 2.818654 2.081947 4.845514 3.099610 1.095537 18 H 2.503433 2.103768 6.024368 4.690654 1.095001 19 C 4.898231 5.199423 2.720446 1.448190 4.753403 20 H 5.434971 5.328531 3.739234 2.000431 4.726340 21 H 5.692136 6.140689 2.527689 2.100159 5.804401 22 H 4.507023 5.141458 2.939121 2.074288 4.540860 16 17 18 19 20 16 H 0.000000 17 H 1.816349 0.000000 18 H 1.816844 1.804073 0.000000 19 C 5.389833 3.681002 5.236813 0.000000 20 H 5.159594 3.638826 5.310521 1.095006 0.000000 21 H 6.457882 4.746953 6.277673 1.095375 1.814788 22 H 5.284355 3.505910 4.802281 1.094707 1.814756 21 22 21 H 0.000000 22 H 1.802446 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2350058 0.6783208 0.4955796 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4812047353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000286 0.000142 -0.000041 Rot= 1.000000 -0.000020 0.000004 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218050584805 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.14D-06 Max=2.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.67D-07 Max=8.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.09D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247445 0.000321069 0.000454678 2 6 -0.000299259 -0.000992988 0.000145956 3 6 0.000170905 -0.000361238 -0.000262089 4 6 0.000110057 -0.000078976 0.000144835 5 1 -0.000020949 0.000064762 0.000066943 6 1 -0.000064899 -0.000144101 0.000081453 7 1 0.000060003 0.000017192 -0.000084853 8 1 0.000027971 -0.000000759 0.000014528 9 6 -0.000662682 0.000127653 0.000304865 10 6 0.000214752 -0.000267959 -0.000173440 11 8 -0.001607408 -0.000340796 0.000562145 12 8 -0.000486280 0.000629360 -0.000225573 13 8 0.000407166 0.000676559 -0.000989585 14 8 0.001004094 -0.000594113 0.000452427 15 6 -0.000503184 0.000302445 -0.000615501 16 1 -0.000051648 0.000049719 -0.000064197 17 1 -0.000043237 0.000017443 -0.000060492 18 1 -0.000036923 0.000001332 -0.000056555 19 6 0.001591014 0.000417466 0.000243979 20 1 0.000191744 0.000040732 0.000024026 21 1 0.000087353 0.000101936 0.000018007 22 1 0.000158857 0.000013259 0.000018443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607408 RMS 0.000442860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004903339 at pt 17 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 13.14722 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293751 1.219815 -0.240053 2 6 0 0.727288 1.013864 -0.625775 3 6 0 0.015690 1.939012 0.027514 4 6 0 -1.383213 2.192939 -0.367763 5 1 0 -3.340552 1.321287 -0.527692 6 1 0 0.364385 0.535110 -1.545371 7 1 0 0.377940 2.466306 0.917042 8 1 0 -1.623120 3.186219 -0.752525 9 6 0 -1.916291 -0.092917 0.351290 10 6 0 1.965010 0.421802 -0.084617 11 8 0 -1.457794 -0.318056 1.447063 12 8 0 -2.152528 -1.099582 -0.556778 13 8 0 2.803204 0.842094 0.673150 14 8 0 1.992982 -0.871154 -0.583044 15 6 0 -1.729177 -2.432955 -0.151269 16 1 0 -2.183635 -3.070653 -0.915886 17 1 0 -0.634737 -2.473318 -0.178917 18 1 0 -2.103068 -2.661083 0.852331 19 6 0 2.992988 -1.773006 -0.049981 20 1 0 2.974418 -2.605352 -0.761228 21 1 0 3.973123 -1.284948 -0.017837 22 1 0 2.681122 -2.084211 0.952149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052519 0.000000 3 C 2.433589 1.337556 0.000000 4 C 1.338790 2.431255 1.475688 0.000000 5 H 1.090333 4.080619 3.457485 2.148611 0.000000 6 H 3.039467 1.098435 2.136936 2.681279 3.921773 7 H 3.167103 2.147537 1.095685 2.197070 4.150363 8 H 2.139887 3.203062 2.202200 1.091880 2.545210 9 C 1.488432 3.027892 2.822431 2.454861 2.191142 10 C 4.335670 1.474906 2.472721 3.798381 5.399480 11 O 2.431097 3.293212 3.046413 3.099072 3.183062 12 O 2.345179 3.572780 3.778310 3.386483 2.696824 13 O 5.191875 2.454819 3.064361 4.520439 6.278327 14 O 4.781828 2.270925 3.489913 4.564395 5.766841 15 C 3.697210 4.259101 4.710692 4.643862 4.102751 16 H 4.344767 5.024034 5.551917 5.352244 4.558322 17 H 4.049111 3.770310 4.464788 4.729676 4.673555 18 H 4.036216 4.868362 5.131310 5.056516 4.392620 19 C 6.078052 3.637524 4.759137 5.914460 7.065168 20 H 6.531243 4.262238 5.479729 6.493640 7.439885 21 H 6.752550 4.023627 5.104631 6.395975 7.780891 22 H 6.089934 3.988155 4.913838 6.046074 7.074455 6 7 8 9 10 6 H 0.000000 7 H 3.129406 0.000000 8 H 3.406928 2.703695 0.000000 9 C 3.032032 3.483273 3.472332 0.000000 10 C 2.169941 2.775268 4.578513 3.939473 0.000000 11 O 3.605951 3.376909 4.140708 1.208977 3.822175 12 O 3.159808 4.614215 4.322810 1.376144 4.414937 13 O 3.311180 2.929071 5.207669 4.821978 1.205580 14 O 2.357112 3.999657 5.437572 4.094026 1.385982 15 C 3.890492 5.439117 5.652245 2.400699 4.669165 16 H 4.459841 6.370182 6.284053 3.247171 5.486302 17 H 3.451968 5.160091 5.773759 2.754961 3.892211 18 H 4.696057 5.696465 6.082504 2.623244 5.189540 19 C 3.804358 5.073990 6.811456 5.204299 2.423865 20 H 4.158083 5.939698 7.394574 5.609729 3.261958 21 H 4.320760 5.279323 7.200628 6.020165 2.636280 22 H 4.297176 5.100303 7.014973 5.046037 2.804960 11 12 13 14 15 11 O 0.000000 12 O 2.260269 0.000000 13 O 4.483413 5.462793 0.000000 14 O 4.041671 4.151882 2.273697 0.000000 15 C 2.664791 1.456553 5.652264 4.059572 0.000000 16 H 3.699617 2.003758 6.534767 4.732094 1.094454 17 H 2.822479 2.081735 4.851537 3.104055 1.095533 18 H 2.501972 2.103882 6.031241 4.694867 1.095011 19 C 4.916043 5.214085 2.719868 1.448277 4.769133 20 H 5.454610 5.347403 3.737866 2.000603 4.746112 21 H 5.707510 6.152107 2.523981 2.100391 5.818243 22 H 4.527126 5.158540 2.942109 2.074093 4.559594 16 17 18 19 20 16 H 0.000000 17 H 1.816320 0.000000 18 H 1.816818 1.804085 0.000000 19 C 5.406580 3.696951 5.250965 0.000000 20 H 5.181306 3.658213 5.327996 1.094997 0.000000 21 H 6.473091 4.761360 6.290552 1.095399 1.814803 22 H 5.303629 3.525002 4.819878 1.094702 1.814737 21 22 21 H 0.000000 22 H 1.802487 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2367586 0.6758045 0.4944754 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3453252008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000283 0.000143 -0.000042 Rot= 1.000000 -0.000018 0.000003 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218231182955 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.20D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.65D-07 Max=8.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234174 0.000314165 0.000442589 2 6 -0.000301647 -0.000984005 0.000162215 3 6 0.000172039 -0.000347370 -0.000260835 4 6 0.000111327 -0.000075109 0.000142189 5 1 -0.000019630 0.000063376 0.000065249 6 1 -0.000064939 -0.000143132 0.000084624 7 1 0.000059860 0.000018480 -0.000086603 8 1 0.000027276 -0.000000555 0.000014501 9 6 -0.000645761 0.000124654 0.000296768 10 6 0.000206871 -0.000266823 -0.000164560 11 8 -0.001599921 -0.000337524 0.000553499 12 8 -0.000449063 0.000620225 -0.000229872 13 8 0.000394764 0.000662805 -0.000980595 14 8 0.000982959 -0.000584326 0.000452218 15 6 -0.000505999 0.000294275 -0.000594791 16 1 -0.000052085 0.000048847 -0.000062061 17 1 -0.000043542 0.000014999 -0.000057576 18 1 -0.000038637 0.000002442 -0.000054817 19 6 0.001568468 0.000418772 0.000223878 20 1 0.000188172 0.000041402 0.000021906 21 1 0.000085373 0.000100914 0.000015191 22 1 0.000158290 0.000013490 0.000016885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599921 RMS 0.000436514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.005134083 at pt 17 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 13.32254 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295512 1.222153 -0.236730 2 6 0 0.725027 1.006365 -0.624508 3 6 0 0.016939 1.936480 0.025560 4 6 0 -1.382336 2.192419 -0.366710 5 1 0 -3.342679 1.326986 -0.521941 6 1 0 0.357905 0.521388 -1.539143 7 1 0 0.383672 2.468823 0.910301 8 1 0 -1.620678 3.186265 -0.751237 9 6 0 -1.921172 -0.091951 0.353450 10 6 0 1.966459 0.419745 -0.085912 11 8 0 -1.466870 -0.319987 1.450288 12 8 0 -2.155004 -1.096077 -0.558134 13 8 0 2.805555 0.845905 0.667694 14 8 0 1.998468 -0.874455 -0.580514 15 6 0 -1.733027 -2.430752 -0.155714 16 1 0 -2.188419 -3.066354 -0.921528 17 1 0 -0.638645 -2.472084 -0.183994 18 1 0 -2.106655 -2.660857 0.847545 19 6 0 3.004837 -1.769856 -0.048319 20 1 0 2.991360 -2.602220 -0.759645 21 1 0 3.981829 -1.275460 -0.016519 22 1 0 2.695357 -2.083182 0.953884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052964 0.000000 3 C 2.434437 1.337569 0.000000 4 C 1.338731 2.431905 1.475585 0.000000 5 H 1.090364 4.081611 3.458073 2.148491 0.000000 6 H 3.037758 1.098425 2.137063 2.682421 3.921481 7 H 3.169841 2.147311 1.095741 2.196802 4.152204 8 H 2.139592 3.204739 2.201628 1.091969 2.544559 9 C 1.488393 3.027386 2.824591 2.455060 2.190975 10 C 4.339470 1.474912 2.472558 3.799428 5.403717 11 O 2.431228 3.296726 3.053388 3.101743 3.181330 12 O 2.344618 3.566405 3.775504 3.383469 2.698724 13 O 5.194268 2.454410 3.062363 4.519018 6.280720 14 O 4.790847 2.271799 3.492154 4.569602 5.777337 15 C 3.696845 4.251537 4.708285 4.641251 4.104350 16 H 4.344158 5.016317 5.548777 5.349046 4.559980 17 H 4.049121 3.762083 4.461966 4.726950 4.675355 18 H 4.035974 4.861469 5.130382 5.055032 4.393875 19 C 6.089443 3.638260 4.761294 5.920159 7.078538 20 H 6.546013 4.263381 5.483021 6.501706 7.457560 21 H 6.759553 4.022827 5.102811 6.397115 7.789517 22 H 6.103406 3.989840 4.918678 6.054115 7.089794 6 7 8 9 10 6 H 0.000000 7 H 3.129368 0.000000 8 H 3.411328 2.700528 0.000000 9 C 3.025274 3.489978 3.472366 0.000000 10 C 2.170174 2.774234 4.578629 3.945699 0.000000 11 O 3.602001 3.390214 4.142966 1.208902 3.833388 12 O 3.145359 4.616242 4.319866 1.376202 4.416692 13 O 3.311560 2.925446 5.204055 4.829106 1.205660 14 O 2.357709 4.000950 5.442133 4.104653 1.385860 15 C 3.873112 5.442668 5.649614 2.400965 4.670803 16 H 4.442647 6.372553 6.280651 3.247163 5.487637 17 H 3.433717 5.162865 5.770881 2.756584 3.893438 18 H 4.679425 5.702568 6.081210 2.622559 5.191504 19 C 3.805076 5.075023 6.815616 5.219420 2.423632 20 H 4.159281 5.941737 7.401184 5.627912 3.261382 21 H 4.322020 5.274977 7.199644 6.031831 2.634435 22 H 4.296818 5.105540 7.021586 5.063384 2.806619 11 12 13 14 15 11 O 0.000000 12 O 2.260444 0.000000 13 O 4.497263 5.466360 0.000000 14 O 4.054647 4.159441 2.273554 0.000000 15 C 2.665598 1.456490 5.658021 4.065289 0.000000 16 H 3.699822 2.003787 6.539968 4.738222 1.094460 17 H 2.826369 2.081519 4.857668 3.108700 1.095528 18 H 2.500460 2.103998 6.038173 4.699216 1.095023 19 C 4.933976 5.228561 2.719301 1.448362 4.784942 20 H 5.474323 5.366017 3.736495 2.000774 4.765917 21 H 5.723004 6.163298 2.520309 2.100622 5.832122 22 H 4.547462 5.175575 2.945098 2.073898 4.578492 16 17 18 19 20 16 H 0.000000 17 H 1.816291 0.000000 18 H 1.816791 1.804096 0.000000 19 C 5.423404 3.713017 5.265341 0.000000 20 H 5.203051 3.677668 5.345676 1.094987 0.000000 21 H 6.488321 4.775849 6.303616 1.095423 1.814817 22 H 5.323069 3.544231 4.837803 1.094697 1.814717 21 22 21 H 0.000000 22 H 1.802528 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2385009 0.6733171 0.4933777 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2107501259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000280 0.000144 -0.000043 Rot= 1.000000 -0.000017 0.000001 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218409277427 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.12D-06 Max=2.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.64D-07 Max=8.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221746 0.000307475 0.000430802 2 6 -0.000303238 -0.000974574 0.000177839 3 6 0.000172960 -0.000334655 -0.000259499 4 6 0.000112531 -0.000071673 0.000139345 5 1 -0.000018386 0.000062045 0.000063593 6 1 -0.000064811 -0.000141993 0.000087631 7 1 0.000059620 0.000019517 -0.000088223 8 1 0.000026638 -0.000000389 0.000014419 9 6 -0.000629819 0.000121832 0.000289010 10 6 0.000199513 -0.000265545 -0.000155879 11 8 -0.001592302 -0.000333797 0.000544618 12 8 -0.000414026 0.000611088 -0.000233181 13 8 0.000382858 0.000649038 -0.000971345 14 8 0.000962519 -0.000574491 0.000451667 15 6 -0.000507513 0.000286548 -0.000574831 16 1 -0.000052298 0.000048002 -0.000060050 17 1 -0.000043747 0.000012782 -0.000054738 18 1 -0.000040189 0.000003446 -0.000053175 19 6 0.001545779 0.000419763 0.000204334 20 1 0.000184571 0.000041986 0.000019856 21 1 0.000083425 0.000099830 0.000012444 22 1 0.000157661 0.000013765 0.000015366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592302 RMS 0.000430301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.005365935 at pt 17 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 13.49785 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297204 1.224475 -0.233451 2 6 0 0.722728 0.998832 -0.623107 3 6 0 0.018206 1.934010 0.023591 4 6 0 -1.381440 2.191915 -0.365666 5 1 0 -3.344717 1.332646 -0.516256 6 1 0 0.351324 0.507536 -1.532618 7 1 0 0.389480 2.471508 0.903375 8 1 0 -1.618257 3.186321 -0.749939 9 6 0 -1.926003 -0.090991 0.355578 10 6 0 1.967873 0.417667 -0.087158 11 8 0 -1.476028 -0.321922 1.453511 12 8 0 -2.157318 -1.092576 -0.559527 13 8 0 2.807872 0.849692 0.662217 14 8 0 2.003914 -0.877744 -0.577953 15 6 0 -1.736938 -2.428575 -0.160069 16 1 0 -2.193284 -3.062071 -0.927069 17 1 0 -0.642619 -2.471026 -0.188883 18 1 0 -2.110425 -2.660539 0.842828 19 6 0 3.016678 -1.766657 -0.046783 20 1 0 3.008213 -2.598984 -0.758216 21 1 0 3.990483 -1.265932 -0.015435 22 1 0 2.709728 -2.082123 0.955521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053316 0.000000 3 C 2.435289 1.337583 0.000000 4 C 1.338673 2.432539 1.475481 0.000000 5 H 1.090397 4.082519 3.458659 2.148367 0.000000 6 H 3.035875 1.098418 2.137189 2.683539 3.921036 7 H 3.172654 2.147086 1.095796 2.196541 4.154105 8 H 2.139292 3.206464 2.201056 1.092059 2.543891 9 C 1.488353 3.026767 2.826799 2.455281 2.190797 10 C 4.343181 1.474916 2.472400 3.800450 5.407858 11 O 2.431360 3.300192 3.060496 3.104469 3.179556 12 O 2.344060 3.559873 3.772685 3.380451 2.700647 13 O 5.196584 2.454002 3.060364 4.517570 6.283025 14 O 4.799752 2.272666 3.494403 4.574767 5.787701 15 C 3.696492 4.243994 4.705997 4.638704 4.105924 16 H 4.343545 5.008638 5.545743 5.345899 4.561590 17 H 4.049242 3.754016 4.459392 4.724418 4.677225 18 H 4.035665 4.854556 5.129532 5.053532 4.395011 19 C 6.100742 3.638995 4.763478 5.925826 7.091787 20 H 6.560614 4.264501 5.486292 6.509674 7.475024 21 H 6.766436 4.022020 5.100994 6.398197 7.797987 22 H 6.116911 3.991555 4.923627 6.062226 7.105144 6 7 8 9 10 6 H 0.000000 7 H 3.129329 0.000000 8 H 3.415805 2.697298 0.000000 9 C 3.018234 3.496847 3.472413 0.000000 10 C 2.170405 2.773219 4.578762 3.951837 0.000000 11 O 3.597803 3.403824 4.145262 1.208827 3.844621 12 O 3.130583 4.618328 4.316921 1.376262 4.418277 13 O 3.311948 2.921825 5.200447 4.836164 1.205740 14 O 2.358270 4.002276 5.446681 4.115179 1.385738 15 C 3.855578 5.446410 5.647043 2.401236 4.672476 16 H 4.425361 6.375083 6.277295 3.247143 5.489012 17 H 3.415462 5.165936 5.768209 2.758274 3.894812 18 H 4.662580 5.708861 6.079878 2.621831 5.193528 19 C 3.805755 5.076121 6.819754 5.234486 2.423405 20 H 4.160435 5.943781 7.407702 5.645976 3.260799 21 H 4.323252 5.270663 7.198613 6.043421 2.632604 22 H 4.296421 5.110951 7.028268 5.080800 2.808287 11 12 13 14 15 11 O 0.000000 12 O 2.260616 0.000000 13 O 4.511168 5.469752 0.000000 14 O 4.067651 4.166814 2.273414 0.000000 15 C 2.666402 1.456427 5.663788 4.071078 0.000000 16 H 3.700005 2.003819 6.545173 4.744431 1.094467 17 H 2.830314 2.081301 4.863891 3.113528 1.095521 18 H 2.498904 2.104117 6.045162 4.703696 1.095035 19 C 4.952025 5.242855 2.718743 1.448447 4.800817 20 H 5.494103 5.384371 3.735122 2.000944 4.785737 21 H 5.738615 6.174265 2.516674 2.100851 5.846025 22 H 4.568025 5.192563 2.948084 2.073702 4.597544 16 17 18 19 20 16 H 0.000000 17 H 1.816264 0.000000 18 H 1.816764 1.804106 0.000000 19 C 5.440286 3.729180 5.279926 0.000000 20 H 5.224799 3.697173 5.363541 1.094978 0.000000 21 H 6.503550 4.790404 6.316852 1.095447 1.814829 22 H 5.342655 3.563585 4.856041 1.094692 1.814699 21 22 21 H 0.000000 22 H 1.802569 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2402344 0.6708579 0.4922866 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0774927864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000277 0.000145 -0.000044 Rot= 1.000000 -0.000016 0.000000 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218584909926 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.22D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.11D-06 Max=2.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.62D-07 Max=8.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210104 0.000300985 0.000419308 2 6 -0.000304060 -0.000964694 0.000192809 3 6 0.000173670 -0.000323024 -0.000258076 4 6 0.000113665 -0.000068648 0.000136321 5 1 -0.000017212 0.000060764 0.000061975 6 1 -0.000064522 -0.000140691 0.000090467 7 1 0.000059289 0.000020316 -0.000089711 8 1 0.000026054 -0.000000259 0.000014287 9 6 -0.000614784 0.000119167 0.000281583 10 6 0.000192642 -0.000264121 -0.000147414 11 8 -0.001584558 -0.000329652 0.000535543 12 8 -0.000380989 0.000601953 -0.000235577 13 8 0.000371420 0.000635265 -0.000961844 14 8 0.000942708 -0.000564618 0.000450803 15 6 -0.000507833 0.000279235 -0.000555582 16 1 -0.000052309 0.000047186 -0.000058156 17 1 -0.000043857 0.000010775 -0.000051974 18 1 -0.000041588 0.000004350 -0.000051623 19 6 0.001522948 0.000420451 0.000185339 20 1 0.000180945 0.000042490 0.000017873 21 1 0.000081507 0.000098690 0.000009767 22 1 0.000156969 0.000014081 0.000013884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584558 RMS 0.000424204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005598245 at pt 17 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 13.67316 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.298830 1.226781 -0.230215 2 6 0 0.720398 0.991268 -0.621573 3 6 0 0.019491 1.931597 0.021607 4 6 0 -1.380523 2.191425 -0.364631 5 1 0 -3.346672 1.338271 -0.510638 6 1 0 0.344655 0.493571 -1.525801 7 1 0 0.395358 2.474342 0.896272 8 1 0 -1.615854 3.186387 -0.748636 9 6 0 -1.930788 -0.090037 0.357676 10 6 0 1.969255 0.415570 -0.088357 11 8 0 -1.485268 -0.323860 1.456730 12 8 0 -2.159476 -1.089080 -0.560952 13 8 0 2.810158 0.853453 0.656720 14 8 0 2.009319 -0.881022 -0.575363 15 6 0 -1.740903 -2.426424 -0.164336 16 1 0 -2.198211 -3.057802 -0.932518 17 1 0 -0.646652 -2.470129 -0.193586 18 1 0 -2.114367 -2.660136 0.838177 19 6 0 3.028507 -1.763410 -0.045373 20 1 0 3.024968 -2.595649 -0.756937 21 1 0 3.999085 -1.256373 -0.014586 22 1 0 2.724231 -2.081028 0.957060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053583 0.000000 3 C 2.436143 1.337599 0.000000 4 C 1.338616 2.433160 1.475375 0.000000 5 H 1.090431 4.083354 3.459244 2.148239 0.000000 6 H 3.033835 1.098413 2.137316 2.684635 3.920456 7 H 3.175536 2.146861 1.095850 2.196286 4.156060 8 H 2.138989 3.208235 2.200483 1.092149 2.543208 9 C 1.488314 3.026043 2.829051 2.455522 2.190608 10 C 4.346807 1.474920 2.472247 3.801447 5.411911 11 O 2.431492 3.303615 3.067729 3.107248 3.177742 12 O 2.343506 3.553196 3.769849 3.377428 2.702592 13 O 5.198826 2.453594 3.058364 4.516098 6.285248 14 O 4.808545 2.273526 3.496657 4.579887 5.797939 15 C 3.696150 4.236471 4.703817 4.636218 4.107475 16 H 4.342925 5.000993 5.542802 5.342798 4.563157 17 H 4.049467 3.746100 4.457044 4.722067 4.679161 18 H 4.035295 4.847630 5.128756 5.052021 4.396037 19 C 6.111950 3.639728 4.765683 5.931458 7.104915 20 H 6.575047 4.265599 5.489533 6.517541 7.492276 21 H 6.773204 4.021207 5.099179 6.399221 7.806305 22 H 6.130446 3.993298 4.928676 6.070398 7.120506 6 7 8 9 10 6 H 0.000000 7 H 3.129290 0.000000 8 H 3.420356 2.694012 0.000000 9 C 3.010934 3.503866 3.472472 0.000000 10 C 2.170634 2.772217 4.578908 3.957893 0.000000 11 O 3.593369 3.417719 4.147593 1.208752 3.855875 12 O 3.115509 4.620460 4.313974 1.376322 4.419699 13 O 3.312343 2.918206 5.196845 4.843158 1.205819 14 O 2.358801 4.003629 5.451213 4.125611 1.385616 15 C 3.837904 5.450321 5.644527 2.401511 4.674181 16 H 4.407993 6.377749 6.273981 3.247113 5.490418 17 H 3.397205 5.169272 5.765727 2.760025 3.896319 18 H 4.645541 5.715326 6.078513 2.621067 5.195613 19 C 3.806401 5.077274 6.823867 5.249499 2.423183 20 H 4.161551 5.945819 7.414124 5.663919 3.260210 21 H 4.324457 5.266379 7.197533 6.054942 2.630788 22 H 4.295991 5.116516 7.035012 5.098285 2.809962 11 12 13 14 15 11 O 0.000000 12 O 2.260787 0.000000 13 O 4.525126 5.472973 0.000000 14 O 4.080682 4.174009 2.273274 0.000000 15 C 2.667204 1.456364 5.669558 4.076932 0.000000 16 H 3.700166 2.003853 6.550371 4.750710 1.094474 17 H 2.834306 2.081080 4.870191 3.118524 1.095514 18 H 2.497310 2.104237 6.052205 4.708304 1.095048 19 C 4.970189 5.256968 2.718195 1.448531 4.816743 20 H 5.513944 5.402465 3.733748 2.001114 4.805553 21 H 5.754344 6.185013 2.513079 2.101078 5.859941 22 H 4.588811 5.209503 2.951062 2.073507 4.616735 16 17 18 19 20 16 H 0.000000 17 H 1.816237 0.000000 18 H 1.816736 1.804114 0.000000 19 C 5.457203 3.745425 5.294709 0.000000 20 H 5.246525 3.716707 5.381573 1.094969 0.000000 21 H 6.518760 4.805009 6.330249 1.095471 1.814841 22 H 5.362372 3.583048 4.874580 1.094687 1.814681 21 22 21 H 0.000000 22 H 1.802611 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2419605 0.6684260 0.4912018 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9455621260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000274 0.000146 -0.000045 Rot= 1.000000 -0.000016 -0.000001 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218758115011 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.23D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.11D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.60D-07 Max=8.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199194 0.000294674 0.000408095 2 6 -0.000304144 -0.000954360 0.000207103 3 6 0.000174174 -0.000312412 -0.000256560 4 6 0.000114729 -0.000066012 0.000133141 5 1 -0.000016104 0.000059530 0.000060392 6 1 -0.000064081 -0.000139232 0.000093126 7 1 0.000058870 0.000020892 -0.000091062 8 1 0.000025518 -0.000000161 0.000014109 9 6 -0.000600584 0.000116647 0.000274477 10 6 0.000186229 -0.000262555 -0.000139164 11 8 -0.001576699 -0.000325129 0.000526311 12 8 -0.000349782 0.000592823 -0.000237126 13 8 0.000360420 0.000621493 -0.000952109 14 8 0.000923462 -0.000554719 0.000449646 15 6 -0.000507052 0.000272308 -0.000537007 16 1 -0.000052135 0.000046395 -0.000056371 17 1 -0.000043882 0.000008961 -0.000049282 18 1 -0.000042847 0.000005163 -0.000050156 19 6 0.001499973 0.000420845 0.000166881 20 1 0.000177297 0.000042914 0.000015958 21 1 0.000079616 0.000097498 0.000007158 22 1 0.000156216 0.000014436 0.000012441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576699 RMS 0.000418206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005830212 at pt 17 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 13.84847 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300395 1.229071 -0.227022 2 6 0 0.718041 0.983676 -0.619909 3 6 0 0.020792 1.929234 0.019608 4 6 0 -1.379588 2.190946 -0.363608 5 1 0 -3.348547 1.343863 -0.505087 6 1 0 0.337911 0.479506 -1.518697 7 1 0 0.401297 2.477309 0.888995 8 1 0 -1.613465 3.186458 -0.747333 9 6 0 -1.935533 -0.089087 0.359744 10 6 0 1.970606 0.413455 -0.089507 11 8 0 -1.494589 -0.325799 1.459943 12 8 0 -2.161485 -1.085590 -0.562405 13 8 0 2.812414 0.857187 0.651206 14 8 0 2.014686 -0.884286 -0.572744 15 6 0 -1.744913 -2.424296 -0.168517 16 1 0 -2.203186 -3.053546 -0.937879 17 1 0 -0.650734 -2.469383 -0.198104 18 1 0 -2.118476 -2.659654 0.833589 19 6 0 3.040321 -1.760116 -0.044089 20 1 0 3.041620 -2.592218 -0.755808 21 1 0 4.007634 -1.246787 -0.013971 22 1 0 2.738862 -2.079894 0.958503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053775 0.000000 3 C 2.436999 1.337616 0.000000 4 C 1.338561 2.433770 1.475267 0.000000 5 H 1.090467 4.084123 3.459828 2.148107 0.000000 6 H 3.031656 1.098411 2.137442 2.685714 3.919757 7 H 3.178480 2.146638 1.095903 2.196035 4.158063 8 H 2.138682 3.210047 2.199910 1.092240 2.542509 9 C 1.488275 3.025227 2.831346 2.455782 2.190408 10 C 4.350356 1.474923 2.472098 3.802421 5.415880 11 O 2.431624 3.306999 3.075080 3.110075 3.175889 12 O 2.342955 3.546384 3.766993 3.374399 2.704560 13 O 5.201000 2.453187 3.056363 4.514603 6.287392 14 O 4.817233 2.274378 3.498913 4.584963 5.808054 15 C 3.695818 4.228968 4.701736 4.633786 4.109007 16 H 4.342301 4.993380 5.539942 5.339737 4.564687 17 H 4.049788 3.738326 4.454904 4.719881 4.681162 18 H 4.034870 4.840696 5.128052 5.050500 4.396962 19 C 6.123068 3.640460 4.767905 5.937051 7.117924 20 H 6.589309 4.266674 5.492740 6.525301 7.509316 21 H 6.779860 4.020391 5.097366 6.400188 7.814477 22 H 6.144008 3.995067 4.933815 6.078625 7.135878 6 7 8 9 10 6 H 0.000000 7 H 3.129251 0.000000 8 H 3.424976 2.690674 0.000000 9 C 3.003395 3.511021 3.472541 0.000000 10 C 2.170861 2.771225 4.579066 3.963874 0.000000 11 O 3.588714 3.431876 4.149957 1.208678 3.867152 12 O 3.100161 4.622625 4.311023 1.376383 4.420967 13 O 3.312745 2.914588 5.193247 4.850091 1.205899 14 O 2.359307 4.005000 5.455723 4.135952 1.385494 15 C 3.820106 5.454381 5.642062 2.401789 4.675913 16 H 4.390556 6.380529 6.270704 3.247072 5.491846 17 H 3.378954 5.172843 5.763422 2.761830 3.897945 18 H 4.628327 5.721950 6.077119 2.620269 5.197759 19 C 3.807019 5.078470 6.827948 5.264460 2.422966 20 H 4.162634 5.947838 7.420443 5.681739 3.259616 21 H 4.325639 5.262119 7.196404 6.066396 2.628990 22 H 4.295534 5.122220 7.041810 5.115837 2.811642 11 12 13 14 15 11 O 0.000000 12 O 2.260957 0.000000 13 O 4.539139 5.476029 0.000000 14 O 4.093743 4.181032 2.273137 0.000000 15 C 2.668002 1.456301 5.675324 4.082844 0.000000 16 H 3.700306 2.003889 6.555552 4.757043 1.094481 17 H 2.838338 2.080857 4.876555 3.123676 1.095507 18 H 2.495683 2.104359 6.059299 4.713038 1.095061 19 C 4.988465 5.270903 2.717655 1.448613 4.832709 20 H 5.533841 5.420298 3.732374 2.001283 4.825350 21 H 5.770190 6.195546 2.509525 2.101303 5.873858 22 H 4.609815 5.226395 2.954028 2.073313 4.636057 16 17 18 19 20 16 H 0.000000 17 H 1.816211 0.000000 18 H 1.816707 1.804122 0.000000 19 C 5.474138 3.761737 5.309677 0.000000 20 H 5.268203 3.736255 5.399752 1.094960 0.000000 21 H 6.533932 4.819651 6.343797 1.095494 1.814853 22 H 5.382203 3.602611 4.893410 1.094681 1.814663 21 22 21 H 0.000000 22 H 1.802652 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2436809 0.6660206 0.4901236 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8149628911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000272 0.000147 -0.000046 Rot= 1.000000 -0.000015 -0.000003 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218928920853 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.09D-06 Max=2.88D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.59D-07 Max=8.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188965 0.000288529 0.000397159 2 6 -0.000303519 -0.000943575 0.000220704 3 6 0.000174476 -0.000302754 -0.000254941 4 6 0.000115716 -0.000063741 0.000129822 5 1 -0.000015056 0.000058337 0.000058846 6 1 -0.000063495 -0.000137622 0.000095603 7 1 0.000058368 0.000021259 -0.000092274 8 1 0.000025026 -0.000000096 0.000013889 9 6 -0.000587153 0.000114256 0.000267676 10 6 0.000180246 -0.000260842 -0.000131137 11 8 -0.001568734 -0.000320264 0.000516957 12 8 -0.000320255 0.000583699 -0.000237894 13 8 0.000349837 0.000607731 -0.000942148 14 8 0.000904726 -0.000544799 0.000448212 15 6 -0.000505256 0.000265739 -0.000519069 16 1 -0.000051793 0.000045629 -0.000054688 17 1 -0.000043826 0.000007322 -0.000046658 18 1 -0.000043974 0.000005895 -0.000048769 19 6 0.001476852 0.000420951 0.000148955 20 1 0.000173630 0.000043262 0.000014109 21 1 0.000077748 0.000096258 0.000004617 22 1 0.000155400 0.000014826 0.000011032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568734 RMS 0.000412295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006064021 at pt 48 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 14.02378 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301903 1.231347 -0.223871 2 6 0 0.715662 0.976063 -0.618116 3 6 0 0.022109 1.926916 0.017596 4 6 0 -1.378633 2.190475 -0.362598 5 1 0 -3.350345 1.349424 -0.499600 6 1 0 0.331105 0.465355 -1.511312 7 1 0 0.407292 2.480390 0.881551 8 1 0 -1.611085 3.186533 -0.746032 9 6 0 -1.940240 -0.088142 0.361783 10 6 0 1.971931 0.411323 -0.090610 11 8 0 -1.503991 -0.327735 1.463149 12 8 0 -2.163348 -1.082106 -0.563883 13 8 0 2.814640 0.860891 0.645674 14 8 0 2.020016 -0.887537 -0.570099 15 6 0 -1.748962 -2.422189 -0.172615 16 1 0 -2.208194 -3.049302 -0.943160 17 1 0 -0.654860 -2.468774 -0.202436 18 1 0 -2.122743 -2.659099 0.829059 19 6 0 3.052116 -1.756778 -0.042931 20 1 0 3.058159 -2.588696 -0.754826 21 1 0 4.016127 -1.237180 -0.013591 22 1 0 2.753617 -2.078716 0.959850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053899 0.000000 3 C 2.437858 1.337635 0.000000 4 C 1.338506 2.434371 1.475158 0.000000 5 H 1.090504 4.084833 3.460410 2.147972 0.000000 6 H 3.029353 1.098411 2.137569 2.686780 3.918956 7 H 3.181478 2.146414 1.095955 2.195789 4.160108 8 H 2.138371 3.211899 2.199338 1.092331 2.541795 9 C 1.488235 3.024326 2.833679 2.456059 2.190199 10 C 4.353831 1.474925 2.471949 3.803372 5.419771 11 O 2.431756 3.310350 3.082541 3.112949 3.173999 12 O 2.342407 3.539449 3.764114 3.371362 2.706553 13 O 5.203110 2.452781 3.054361 4.513086 6.289464 14 O 4.825818 2.275224 3.501166 4.589992 5.818052 15 C 3.695497 4.221488 4.699744 4.631405 4.110525 16 H 4.341672 4.985795 5.537151 5.336711 4.566185 17 H 4.050198 3.730687 4.452953 4.717850 4.683223 18 H 4.034394 4.833763 5.127416 5.048972 4.397795 19 C 6.134097 3.641191 4.770137 5.942603 7.130816 20 H 6.603401 4.267726 5.495907 6.532951 7.526145 21 H 6.786409 4.019572 5.095553 6.401099 7.822508 22 H 6.157597 3.996863 4.939035 6.086901 7.151258 6 7 8 9 10 6 H 0.000000 7 H 3.129212 0.000000 8 H 3.429660 2.687287 0.000000 9 C 2.995639 3.518298 3.472621 0.000000 10 C 2.171088 2.770240 4.579233 3.969786 0.000000 11 O 3.583851 3.446277 4.152352 1.208604 3.878454 12 O 3.084567 4.624808 4.308068 1.376445 4.422086 13 O 3.313153 2.910969 5.189653 4.856968 1.205979 14 O 2.359792 4.006382 5.460210 4.146210 1.385373 15 C 3.802197 5.458569 5.639644 2.402071 4.677666 16 H 4.373059 6.383402 6.267458 3.247021 5.493287 17 H 3.360714 5.176622 5.761281 2.763685 3.899679 18 H 4.610957 5.728715 6.075699 2.619442 5.199965 19 C 3.807613 5.079700 6.831992 5.279371 2.422754 20 H 4.163691 5.949829 7.426654 5.699437 3.259017 21 H 4.326798 5.257880 7.195222 6.077787 2.627210 22 H 4.295056 5.128043 7.048653 5.133455 2.813325 11 12 13 14 15 11 O 0.000000 12 O 2.261125 0.000000 13 O 4.553205 5.478926 0.000000 14 O 4.106836 4.187891 2.273001 0.000000 15 C 2.668796 1.456238 5.681081 4.088807 0.000000 16 H 3.700426 2.003927 6.560706 4.763419 1.094488 17 H 2.842401 2.080632 4.882970 3.128969 1.095499 18 H 2.494030 2.104482 6.066441 4.717894 1.095075 19 C 5.006851 5.284660 2.717124 1.448695 4.848705 20 H 5.553789 5.437868 3.730999 2.001452 4.845112 21 H 5.786152 6.205867 2.506014 2.101526 5.887766 22 H 4.631034 5.243238 2.956978 2.073120 4.655499 16 17 18 19 20 16 H 0.000000 17 H 1.816185 0.000000 18 H 1.816678 1.804130 0.000000 19 C 5.491073 3.778102 5.324820 0.000000 20 H 5.289811 3.755799 5.418062 1.094952 0.000000 21 H 6.549050 4.834316 6.357487 1.095518 1.814863 22 H 5.402134 3.622261 4.912518 1.094676 1.814646 21 22 21 H 0.000000 22 H 1.802693 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2453970 0.6636409 0.4890517 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6856957150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000270 0.000148 -0.000047 Rot= 1.000000 -0.000014 -0.000004 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219097350030 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=2.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.57D-07 Max=8.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=2.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179371 0.000282533 0.000386490 2 6 -0.000302217 -0.000932339 0.000233593 3 6 0.000174582 -0.000293988 -0.000253213 4 6 0.000116627 -0.000061814 0.000126382 5 1 -0.000014065 0.000057185 0.000057332 6 1 -0.000062774 -0.000135869 0.000097892 7 1 0.000057787 0.000021430 -0.000093343 8 1 0.000024576 -0.000000060 0.000013631 9 6 -0.000574429 0.000111979 0.000261168 10 6 0.000174670 -0.000258981 -0.000123342 11 8 -0.001560675 -0.000315093 0.000507510 12 8 -0.000292264 0.000574581 -0.000237938 13 8 0.000339647 0.000593987 -0.000931970 14 8 0.000886451 -0.000534866 0.000446516 15 6 -0.000502530 0.000259502 -0.000501732 16 1 -0.000051296 0.000044885 -0.000053098 17 1 -0.000043695 0.000005844 -0.000044100 18 1 -0.000044977 0.000006551 -0.000047455 19 6 0.001453580 0.000420777 0.000131550 20 1 0.000169947 0.000043535 0.000012326 21 1 0.000075903 0.000094972 0.000002144 22 1 0.000154522 0.000015248 0.000009657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560675 RMS 0.000406457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006299175 at pt 48 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 14.19909 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303355 1.233609 -0.220763 2 6 0 0.713266 0.968430 -0.616197 3 6 0 0.023440 1.924637 0.015571 4 6 0 -1.377659 2.190011 -0.361603 5 1 0 -3.352069 1.354955 -0.494179 6 1 0 0.324249 0.451132 -1.503654 7 1 0 0.413335 2.483570 0.873947 8 1 0 -1.608713 3.186609 -0.744738 9 6 0 -1.944914 -0.087200 0.363796 10 6 0 1.973230 0.409175 -0.091665 11 8 0 -1.513477 -0.329667 1.466347 12 8 0 -2.165071 -1.078629 -0.565381 13 8 0 2.816838 0.864566 0.640127 14 8 0 2.025309 -0.890772 -0.567428 15 6 0 -1.753043 -2.420103 -0.176631 16 1 0 -2.213220 -3.045069 -0.948366 17 1 0 -0.659023 -2.468293 -0.206583 18 1 0 -2.127161 -2.658478 0.824585 19 6 0 3.063889 -1.753396 -0.041897 20 1 0 3.074580 -2.585088 -0.753989 21 1 0 4.024564 -1.227557 -0.013447 22 1 0 2.768493 -2.077491 0.961102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053963 0.000000 3 C 2.438719 1.337656 0.000000 4 C 1.338452 2.434964 1.475047 0.000000 5 H 1.090543 4.085492 3.460990 2.147834 0.000000 6 H 3.026942 1.098413 2.137697 2.687838 3.918067 7 H 3.184524 2.146190 1.096007 2.195545 4.162188 8 H 2.138057 3.213788 2.198765 1.092422 2.541068 9 C 1.488195 3.023353 2.836048 2.456354 2.189982 10 C 4.357239 1.474926 2.471802 3.804300 5.423590 11 O 2.431887 3.313673 3.090106 3.115867 3.172071 12 O 2.341864 3.532401 3.761209 3.368316 2.708572 13 O 5.205161 2.452377 3.052358 4.511549 6.291466 14 O 4.834304 2.276064 3.503412 4.594973 5.827937 15 C 3.695186 4.214031 4.697830 4.629069 4.112030 16 H 4.341038 4.978235 5.534420 5.333715 4.567655 17 H 4.050692 3.723174 4.451173 4.715959 4.685343 18 H 4.033873 4.826835 5.126844 5.047439 4.398543 19 C 6.145038 3.641921 4.772375 5.948111 7.143593 20 H 6.617322 4.268756 5.499027 6.540487 7.542762 21 H 6.792855 4.018751 5.093738 6.401953 7.830402 22 H 6.171209 3.998683 4.944327 6.095219 7.166646 6 7 8 9 10 6 H 0.000000 7 H 3.129173 0.000000 8 H 3.434404 2.683856 0.000000 9 C 2.987686 3.525683 3.472708 0.000000 10 C 2.171315 2.769258 4.579406 3.975636 0.000000 11 O 3.578797 3.460902 4.154776 1.208531 3.889783 12 O 3.068752 4.626997 4.305108 1.376507 4.423065 13 O 3.313567 2.907348 5.186062 4.863794 1.206058 14 O 2.360260 4.007768 5.464668 4.156390 1.385253 15 C 3.784194 5.462866 5.637269 2.402356 4.679438 16 H 4.355515 6.386349 6.264240 3.246959 5.494733 17 H 3.342492 5.180582 5.759291 2.765583 3.901510 18 H 4.593450 5.735608 6.074258 2.618589 5.202231 19 C 3.808189 5.080953 6.835997 5.294233 2.422546 20 H 4.164727 5.951780 7.432752 5.717010 3.258413 21 H 4.327938 5.253657 7.193988 6.089121 2.625449 22 H 4.294564 5.133969 7.055535 5.151139 2.815008 11 12 13 14 15 11 O 0.000000 12 O 2.261291 0.000000 13 O 4.567325 5.481667 0.000000 14 O 4.119962 4.194589 2.272866 0.000000 15 C 2.669586 1.456176 5.686823 4.094816 0.000000 16 H 3.700524 2.003966 6.565823 4.769825 1.094495 17 H 2.846490 2.080405 4.889425 3.134393 1.095491 18 H 2.492353 2.104606 6.073630 4.722869 1.095089 19 C 5.025344 5.298243 2.716600 1.448776 4.864719 20 H 5.573785 5.455175 3.729625 2.001620 4.864823 21 H 5.802232 6.215979 2.502547 2.101747 5.901656 22 H 4.652464 5.260031 2.959909 2.072928 4.675051 16 17 18 19 20 16 H 0.000000 17 H 1.816161 0.000000 18 H 1.816649 1.804136 0.000000 19 C 5.507993 3.794506 5.340128 0.000000 20 H 5.311327 3.775325 5.436487 1.094943 0.000000 21 H 6.564097 4.848991 6.371307 1.095542 1.814872 22 H 5.422152 3.641988 4.931897 1.094670 1.814630 21 22 21 H 0.000000 22 H 1.802734 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2471102 0.6612861 0.4879861 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5577572331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000268 0.000149 -0.000048 Rot= 1.000000 -0.000013 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219263420127 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.15D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=3.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.56D-07 Max=8.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=2.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170363 0.000276673 0.000376079 2 6 -0.000300264 -0.000920653 0.000245756 3 6 0.000174495 -0.000286051 -0.000251365 4 6 0.000117460 -0.000060213 0.000122840 5 1 -0.000013126 0.000056067 0.000055851 6 1 -0.000061924 -0.000133976 0.000099988 7 1 0.000057133 0.000021420 -0.000094267 8 1 0.000024163 -0.000000052 0.000013338 9 6 -0.000562358 0.000109805 0.000254942 10 6 0.000169478 -0.000256971 -0.000115779 11 8 -0.001552532 -0.000309647 0.000497995 12 8 -0.000265681 0.000565471 -0.000237317 13 8 0.000329835 0.000580269 -0.000921586 14 8 0.000868593 -0.000524920 0.000444569 15 6 -0.000498945 0.000253564 -0.000484958 16 1 -0.000050662 0.000044162 -0.000051595 17 1 -0.000043495 0.000004514 -0.000041605 18 1 -0.000045865 0.000007139 -0.000046211 19 6 0.001430153 0.000420320 0.000114662 20 1 0.000166250 0.000043736 0.000010609 21 1 0.000074076 0.000093644 -0.000000262 22 1 0.000153581 0.000015699 0.000008316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552532 RMS 0.000400682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006532451 at pt 48 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 14.37440 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304755 1.235856 -0.217695 2 6 0 0.710858 0.960783 -0.614154 3 6 0 0.024785 1.922392 0.013534 4 6 0 -1.376666 2.189552 -0.360624 5 1 0 -3.353723 1.360459 -0.488823 6 1 0 0.317356 0.436851 -1.495728 7 1 0 0.419419 2.486831 0.866187 8 1 0 -1.606346 3.186684 -0.743455 9 6 0 -1.949558 -0.086260 0.365783 10 6 0 1.974506 0.407012 -0.092674 11 8 0 -1.523047 -0.331593 1.469535 12 8 0 -2.166658 -1.075158 -0.566897 13 8 0 2.819009 0.868210 0.634566 14 8 0 2.030567 -0.893991 -0.564732 15 6 0 -1.757150 -2.418035 -0.180568 16 1 0 -2.218251 -3.040845 -0.953502 17 1 0 -0.663215 -2.467928 -0.210547 18 1 0 -2.131724 -2.657794 0.820163 19 6 0 3.075638 -1.749971 -0.040987 20 1 0 3.090876 -2.581397 -0.753294 21 1 0 4.032945 -1.217923 -0.013539 22 1 0 2.783485 -2.076214 0.962260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053975 0.000000 3 C 2.439581 1.337677 0.000000 4 C 1.338400 2.435550 1.474935 0.000000 5 H 1.090583 4.086107 3.461568 2.147693 0.000000 6 H 3.024440 1.098417 2.137826 2.688890 3.917108 7 H 3.187611 2.145966 1.096058 2.195304 4.164297 8 H 2.137739 3.215709 2.198193 1.092514 2.540328 9 C 1.488154 3.022315 2.838450 2.456663 2.189755 10 C 4.360583 1.474927 2.471653 3.805207 5.427340 11 O 2.432018 3.316975 3.097769 3.118827 3.170108 12 O 2.341324 3.525250 3.758276 3.365259 2.710618 13 O 5.207156 2.451973 3.050355 4.509993 6.293404 14 O 4.842696 2.276898 3.505648 4.599906 5.837713 15 C 3.694884 4.206598 4.695985 4.626775 4.113525 16 H 4.340399 4.970700 5.531735 5.330743 4.569103 17 H 4.051262 3.715782 4.449548 4.714197 4.687518 18 H 4.033311 4.819920 5.126333 5.045902 4.399214 19 C 6.155893 3.642650 4.774613 5.953572 7.156258 20 H 6.631072 4.269764 5.502096 6.547906 7.559169 21 H 6.799202 4.017930 5.091920 6.402752 7.838164 22 H 6.184843 4.000526 4.949682 6.103575 7.182039 6 7 8 9 10 6 H 0.000000 7 H 3.129133 0.000000 8 H 3.439203 2.680385 0.000000 9 C 2.979558 3.533165 3.472804 0.000000 10 C 2.171542 2.768277 4.579584 3.981430 0.000000 11 O 3.573566 3.475732 4.157228 1.208457 3.901142 12 O 3.052741 4.629178 4.302142 1.376570 4.423908 13 O 3.313984 2.903724 5.182473 4.870574 1.206137 14 O 2.360717 4.009151 5.469094 4.166495 1.385132 15 C 3.766111 5.467253 5.634932 2.402643 4.681225 16 H 4.337935 6.389348 6.261043 3.246888 5.496176 17 H 3.324297 5.184698 5.757441 2.767522 3.903428 18 H 4.575825 5.742614 6.072796 2.617715 5.204559 19 C 3.808751 5.082220 6.839956 5.309048 2.422342 20 H 4.165747 5.953683 7.438733 5.734459 3.257804 21 H 4.329060 5.249446 7.192700 6.100400 2.623708 22 H 4.294064 5.139982 7.062447 5.168887 2.816690 11 12 13 14 15 11 O 0.000000 12 O 2.261456 0.000000 13 O 4.581501 5.484257 0.000000 14 O 4.133123 4.201134 2.272732 0.000000 15 C 2.670371 1.456113 5.692546 4.100864 0.000000 16 H 3.700603 2.004008 6.570895 4.776251 1.094502 17 H 2.850599 2.080177 4.895909 3.139934 1.095482 18 H 2.490659 2.104731 6.080864 4.727959 1.095104 19 C 5.043945 5.311650 2.716082 1.448856 4.880741 20 H 5.593824 5.472218 3.728251 2.001787 4.884471 21 H 5.818430 6.225887 2.499126 2.101966 5.915519 22 H 4.674103 5.276774 2.962815 2.072737 4.694705 16 17 18 19 20 16 H 0.000000 17 H 1.816137 0.000000 18 H 1.816618 1.804142 0.000000 19 C 5.524880 3.810937 5.355590 0.000000 20 H 5.332730 3.794819 5.455011 1.094935 0.000000 21 H 6.579060 4.863666 6.385251 1.095566 1.814881 22 H 5.442244 3.661783 4.951535 1.094665 1.814614 21 22 21 H 0.000000 22 H 1.802775 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2488218 0.6589555 0.4869268 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4311399584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000266 0.000150 -0.000050 Rot= 1.000000 -0.000012 -0.000006 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219427144329 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.26D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=5.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.07D-06 Max=3.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.54D-07 Max=9.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=2.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161902 0.000270935 0.000365917 2 6 -0.000297687 -0.000908519 0.000257176 3 6 0.000174221 -0.000278886 -0.000249387 4 6 0.000118214 -0.000058916 0.000119214 5 1 -0.000012236 0.000054982 0.000054400 6 1 -0.000060954 -0.000131953 0.000101888 7 1 0.000056408 0.000021241 -0.000095042 8 1 0.000023783 -0.000000070 0.000013014 9 6 -0.000550887 0.000107720 0.000248987 10 6 0.000164653 -0.000254807 -0.000108458 11 8 -0.001544318 -0.000303961 0.000488434 12 8 -0.000240388 0.000556366 -0.000236078 13 8 0.000320382 0.000566584 -0.000911002 14 8 0.000851114 -0.000514964 0.000442378 15 6 -0.000494568 0.000247906 -0.000468713 16 1 -0.000049901 0.000043457 -0.000050172 17 1 -0.000043233 0.000003318 -0.000039170 18 1 -0.000046646 0.000007664 -0.000045033 19 6 0.001406563 0.000419586 0.000098285 20 1 0.000162540 0.000043866 0.000008957 21 1 0.000072267 0.000092275 -0.000002601 22 1 0.000152575 0.000016177 0.000007007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544318 RMS 0.000394960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006763301 at pt 48 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 14.54972 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306106 1.238089 -0.214668 2 6 0 0.708441 0.953125 -0.611990 3 6 0 0.026143 1.920176 0.011486 4 6 0 -1.375654 2.189094 -0.359661 5 1 0 -3.355310 1.365938 -0.483529 6 1 0 0.310437 0.422526 -1.487542 7 1 0 0.425538 2.490158 0.858280 8 1 0 -1.603979 3.186755 -0.742187 9 6 0 -1.954177 -0.085323 0.367747 10 6 0 1.975762 0.404834 -0.093637 11 8 0 -1.532702 -0.333512 1.472715 12 8 0 -2.168113 -1.071695 -0.568427 13 8 0 2.821155 0.871822 0.628992 14 8 0 2.035790 -0.897195 -0.562013 15 6 0 -1.761276 -2.415984 -0.184426 16 1 0 -2.223276 -3.036629 -0.958574 17 1 0 -0.667432 -2.467672 -0.214327 18 1 0 -2.136426 -2.657053 0.815790 19 6 0 3.087360 -1.746506 -0.040200 20 1 0 3.107041 -2.577629 -0.752739 21 1 0 4.041267 -1.208281 -0.013867 22 1 0 2.798589 -2.074881 0.963323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053943 0.000000 3 C 2.440445 1.337700 0.000000 4 C 1.338348 2.436132 1.474822 0.000000 5 H 1.090624 4.086684 3.462144 2.147550 0.000000 6 H 3.021862 1.098423 2.137958 2.689940 3.916091 7 H 3.190733 2.145740 1.096109 2.195065 4.166430 8 H 2.137419 3.217661 2.197622 1.092606 2.539575 9 C 1.488113 3.021224 2.840882 2.456987 2.189521 10 C 4.363870 1.474929 2.471503 3.806092 5.431028 11 O 2.432148 3.320263 3.105526 3.121827 3.168110 12 O 2.340788 3.518005 3.755310 3.362190 2.712692 13 O 5.209100 2.451572 3.048352 4.508418 6.295281 14 O 4.850995 2.277726 3.507871 4.604788 5.847383 15 C 3.694591 4.199191 4.694202 4.624517 4.115014 16 H 4.339755 4.963187 5.529088 5.327790 4.570532 17 H 4.051903 3.708505 4.448061 4.712554 4.689746 18 H 4.032713 4.813025 5.125879 5.044363 4.399815 19 C 6.166662 3.643378 4.776848 5.958984 7.168810 20 H 6.644651 4.270751 5.505109 6.555205 7.575366 21 H 6.805454 4.017108 5.090099 6.403496 7.845797 22 H 6.198496 4.002393 4.955092 6.111961 7.197436 6 7 8 9 10 6 H 0.000000 7 H 3.129094 0.000000 8 H 3.444054 2.676879 0.000000 9 C 2.971276 3.540730 3.472908 0.000000 10 C 2.171771 2.767293 4.579765 3.987173 0.000000 11 O 3.568175 3.490751 4.159705 1.208384 3.912535 12 O 3.036557 4.631341 4.299167 1.376633 4.424620 13 O 3.314405 2.900097 5.178885 4.877311 1.206217 14 O 2.361167 4.010524 5.473484 4.176533 1.385012 15 C 3.747965 5.471711 5.632631 2.402933 4.683024 16 H 4.320331 6.392382 6.257864 3.246806 5.497609 17 H 3.306137 5.188945 5.755719 2.769496 3.905424 18 H 4.558101 5.749717 6.071317 2.616821 5.206947 19 C 3.809304 5.083491 6.843866 5.323818 2.422142 20 H 4.166756 5.955527 7.444592 5.751783 3.257192 21 H 4.330166 5.245244 7.191356 6.111629 2.621987 22 H 4.293563 5.146065 7.069384 5.186698 2.818368 11 12 13 14 15 11 O 0.000000 12 O 2.261619 0.000000 13 O 4.595733 5.486699 0.000000 14 O 4.146323 4.207529 2.272600 0.000000 15 C 2.671152 1.456051 5.698244 4.106946 0.000000 16 H 3.700662 2.004052 6.575914 4.782686 1.094509 17 H 2.854722 2.079948 4.902412 3.145584 1.095473 18 H 2.488951 2.104857 6.088141 4.733163 1.095118 19 C 5.062651 5.324884 2.715571 1.448936 4.896762 20 H 5.613904 5.488995 3.726879 2.001953 4.904041 21 H 5.834747 6.235591 2.495751 2.102183 5.929346 22 H 4.695948 5.293465 2.965695 2.072548 4.714451 16 17 18 19 20 16 H 0.000000 17 H 1.816113 0.000000 18 H 1.816588 1.804148 0.000000 19 C 5.541722 3.827384 5.371197 0.000000 20 H 5.354001 3.814266 5.473622 1.094927 0.000000 21 H 6.593923 4.878329 6.399309 1.095590 1.814889 22 H 5.462397 3.681637 4.971424 1.094659 1.814599 21 22 21 H 0.000000 22 H 1.802816 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2505330 0.6566483 0.4858738 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3058325719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000264 0.000150 -0.000051 Rot= 1.000000 -0.000012 -0.000007 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219588531826 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.18D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.06D-06 Max=3.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.53D-07 Max=9.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.70D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153949 0.000265304 0.000355996 2 6 -0.000294513 -0.000895942 0.000267841 3 6 0.000173767 -0.000272435 -0.000247267 4 6 0.000118890 -0.000057901 0.000115517 5 1 -0.000011392 0.000053927 0.000052978 6 1 -0.000059869 -0.000129805 0.000103586 7 1 0.000055617 0.000020907 -0.000095668 8 1 0.000023435 -0.000000112 0.000012662 9 6 -0.000539967 0.000105712 0.000243289 10 6 0.000160172 -0.000252490 -0.000101381 11 8 -0.001536041 -0.000298062 0.000478845 12 8 -0.000216278 0.000547263 -0.000234268 13 8 0.000311277 0.000552941 -0.000900224 14 8 0.000833980 -0.000504995 0.000439948 15 6 -0.000489464 0.000242498 -0.000452966 16 1 -0.000049025 0.000042770 -0.000048821 17 1 -0.000042913 0.000002244 -0.000036792 18 1 -0.000047326 0.000008133 -0.000043915 19 6 0.001382805 0.000418573 0.000082414 20 1 0.000158819 0.000043925 0.000007370 21 1 0.000070472 0.000090867 -0.000004873 22 1 0.000151504 0.000016680 0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536041 RMS 0.000389283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006991155 at pt 48 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 14.72503 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307412 1.240309 -0.211681 2 6 0 0.706021 0.945459 -0.609708 3 6 0 0.027512 1.917983 0.009428 4 6 0 -1.374622 2.188636 -0.358716 5 1 0 -3.356832 1.371393 -0.478299 6 1 0 0.303504 0.408169 -1.479103 7 1 0 0.431686 2.493535 0.850231 8 1 0 -1.601610 3.186821 -0.740935 9 6 0 -1.958773 -0.084387 0.369687 10 6 0 1.976999 0.402644 -0.094554 11 8 0 -1.542445 -0.335421 1.475884 12 8 0 -2.169440 -1.068239 -0.569967 13 8 0 2.823276 0.875402 0.623406 14 8 0 2.040981 -0.900381 -0.559270 15 6 0 -1.765417 -2.413948 -0.188209 16 1 0 -2.228283 -3.032420 -0.963588 17 1 0 -0.671668 -2.467515 -0.217924 18 1 0 -2.141261 -2.656259 0.811463 19 6 0 3.099052 -1.743000 -0.039537 20 1 0 3.123069 -2.573787 -0.752323 21 1 0 4.049530 -1.198638 -0.014432 22 1 0 2.813803 -2.073489 0.964294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053873 0.000000 3 C 2.441311 1.337724 0.000000 4 C 1.338297 2.436711 1.474707 0.000000 5 H 1.090666 4.087232 3.462719 2.147404 0.000000 6 H 3.019222 1.098430 2.138092 2.690992 3.915032 7 H 3.193883 2.145512 1.096160 2.194827 4.168581 8 H 2.137095 3.219640 2.197051 1.092698 2.538811 9 C 1.488072 3.020088 2.843343 2.457323 2.189280 10 C 4.367102 1.474930 2.471349 3.806956 5.434656 11 O 2.432278 3.323545 3.113372 3.124865 3.166077 12 O 2.340257 3.510675 3.752308 3.359107 2.714795 13 O 5.210996 2.451172 3.046348 4.506827 6.297102 14 O 4.859206 2.278549 3.510078 4.609619 5.856953 15 C 3.694307 4.191812 4.692471 4.622291 4.116499 16 H 4.339106 4.955694 5.526469 5.324851 4.571947 17 H 4.052611 3.701340 4.446699 4.711019 4.692027 18 H 4.032081 4.806155 5.125478 5.042823 4.400350 19 C 6.177347 3.644106 4.779074 5.964344 7.181253 20 H 6.658059 4.271716 5.508061 6.562380 7.591354 21 H 6.811613 4.016286 5.088273 6.404184 7.853307 22 H 6.212166 4.004282 4.960548 6.120373 7.212837 6 7 8 9 10 6 H 0.000000 7 H 3.129055 0.000000 8 H 3.448951 2.673340 0.000000 9 C 2.962860 3.548366 3.473018 0.000000 10 C 2.172002 2.766304 4.579945 3.992872 0.000000 11 O 3.562640 3.505942 4.162208 1.208312 3.923965 12 O 3.020226 4.633471 4.296184 1.376697 4.425208 13 O 3.314830 2.896464 5.175297 4.884011 1.206296 14 O 2.361614 4.011881 5.477836 4.186507 1.384893 15 C 3.729771 5.476223 5.630360 2.403225 4.684831 16 H 4.302715 6.395433 6.254698 3.246715 5.499026 17 H 3.288022 5.193300 5.754115 2.771502 3.907489 18 H 4.540297 5.756904 6.069823 2.615912 5.209398 19 C 3.809851 5.084758 6.847724 5.338545 2.421945 20 H 4.167759 5.957305 7.450324 5.768981 3.256575 21 H 4.331258 5.241047 7.189954 6.122811 2.620288 22 H 4.293065 5.152203 7.076336 5.204571 2.820041 11 12 13 14 15 11 O 0.000000 12 O 2.261780 0.000000 13 O 4.610024 5.488997 0.000000 14 O 4.159563 4.213778 2.272468 0.000000 15 C 2.671927 1.455990 5.703914 4.113057 0.000000 16 H 3.700702 2.004097 6.580871 4.789120 1.094516 17 H 2.858856 2.079718 4.908926 3.151331 1.095463 18 H 2.487232 2.104982 6.095459 4.738477 1.095134 19 C 5.081463 5.337945 2.715064 1.449015 4.912772 20 H 5.634022 5.505504 3.725508 2.002118 4.923522 21 H 5.851185 6.245094 2.492424 2.102398 5.943129 22 H 4.717997 5.310102 2.968544 2.072362 4.734282 16 17 18 19 20 16 H 0.000000 17 H 1.816090 0.000000 18 H 1.816556 1.804153 0.000000 19 C 5.558504 3.843836 5.386940 0.000000 20 H 5.375123 3.833654 5.492304 1.094919 0.000000 21 H 6.608675 4.892971 6.413474 1.095613 1.814896 22 H 5.482600 3.701540 4.991556 1.094654 1.814585 21 22 21 H 0.000000 22 H 1.802856 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2522450 0.6543638 0.4848268 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1818196858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000263 0.000151 -0.000053 Rot= 1.000000 -0.000011 -0.000009 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219747588281 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.81D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=3.15D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.51D-07 Max=9.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146464 0.000259773 0.000346303 2 6 -0.000290763 -0.000882921 0.000277735 3 6 0.000173137 -0.000266642 -0.000244993 4 6 0.000119482 -0.000057153 0.000111771 5 1 -0.000010590 0.000052898 0.000051584 6 1 -0.000058679 -0.000127539 0.000105078 7 1 0.000054764 0.000020429 -0.000096140 8 1 0.000023115 -0.000000178 0.000012285 9 6 -0.000529554 0.000103768 0.000237836 10 6 0.000156021 -0.000250011 -0.000094556 11 8 -0.001527715 -0.000291978 0.000469244 12 8 -0.000193254 0.000538160 -0.000231928 13 8 0.000302505 0.000539344 -0.000889260 14 8 0.000817163 -0.000495014 0.000437281 15 6 -0.000483693 0.000237316 -0.000437678 16 1 -0.000048044 0.000042097 -0.000047538 17 1 -0.000042539 0.000001281 -0.000034470 18 1 -0.000047912 0.000008549 -0.000042855 19 6 0.001358873 0.000417282 0.000067048 20 1 0.000155089 0.000043915 0.000005847 21 1 0.000068692 0.000089421 -0.000007077 22 1 0.000150365 0.000017203 0.000004481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527715 RMS 0.000383643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007215491 at pt 48 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 14.90034 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308673 1.242516 -0.208732 2 6 0 0.703603 0.937791 -0.607312 3 6 0 0.028892 1.915808 0.007360 4 6 0 -1.373571 2.188176 -0.357790 5 1 0 -3.358292 1.376826 -0.473131 6 1 0 0.296570 0.393794 -1.470422 7 1 0 0.437856 2.496948 0.842048 8 1 0 -1.599237 3.186878 -0.739705 9 6 0 -1.963351 -0.083453 0.371607 10 6 0 1.978220 0.400442 -0.095426 11 8 0 -1.552277 -0.337320 1.479042 12 8 0 -2.170640 -1.064792 -0.571515 13 8 0 2.825373 0.878948 0.617808 14 8 0 2.046138 -0.903549 -0.556505 15 6 0 -1.769567 -2.411926 -0.191917 16 1 0 -2.233260 -3.028217 -0.968548 17 1 0 -0.675917 -2.467449 -0.221338 18 1 0 -2.146225 -2.655416 0.807179 19 6 0 3.110712 -1.739456 -0.038996 20 1 0 3.138955 -2.569877 -0.752042 21 1 0 4.057733 -1.188996 -0.015232 22 1 0 2.829121 -2.072033 0.965172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053773 0.000000 3 C 2.442177 1.337749 0.000000 4 C 1.338248 2.437288 1.474592 0.000000 5 H 1.090709 4.087756 3.463291 2.147256 0.000000 6 H 3.016535 1.098439 2.138228 2.692049 3.913944 7 H 3.197056 2.145282 1.096212 2.194589 4.170745 8 H 2.136768 3.221644 2.196481 1.092790 2.538035 9 C 1.488030 3.018917 2.845830 2.457672 2.189031 10 C 4.370284 1.474931 2.471191 3.807799 5.438231 11 O 2.432406 3.326827 3.121303 3.127941 3.164011 12 O 2.339729 3.503268 3.749268 3.356008 2.716928 13 O 5.212848 2.450773 3.044345 4.505219 6.298869 14 O 4.867332 2.279368 3.512265 4.614397 5.866424 15 C 3.694031 4.184463 4.690784 4.620094 4.117982 16 H 4.338452 4.948220 5.523867 5.321921 4.573351 17 H 4.053380 3.694281 4.445447 4.709584 4.694357 18 H 4.031419 4.799317 5.125128 5.041282 4.400828 19 C 6.187948 3.644833 4.781288 5.969649 7.193587 20 H 6.671295 4.272660 5.510949 6.569429 7.607133 21 H 6.817684 4.015466 5.086441 6.404818 7.860696 22 H 6.225851 4.006192 4.966042 6.128804 7.228239 6 7 8 9 10 6 H 0.000000 7 H 3.129015 0.000000 8 H 3.453889 2.669774 0.000000 9 C 2.954332 3.556062 3.473133 0.000000 10 C 2.172235 2.765306 4.580123 3.998532 0.000000 11 O 3.556979 3.521288 4.164735 1.208240 3.935436 12 O 3.003769 4.635558 4.293190 1.376762 4.425676 13 O 3.315257 2.892826 5.171707 4.890676 1.206374 14 O 2.362061 4.013216 5.482146 4.196421 1.384774 15 C 3.711544 5.480771 5.628117 2.403519 4.686644 16 H 4.285099 6.398482 6.251541 3.246614 5.500419 17 H 3.269962 5.197742 5.752620 2.773537 3.909616 18 H 4.522432 5.764161 6.068315 2.614988 5.211911 19 C 3.810397 5.086012 6.851524 5.353228 2.421752 20 H 4.168761 5.959008 7.455927 5.786054 3.255955 21 H 4.332338 5.236852 7.188494 6.133948 2.618609 22 H 4.292579 5.158382 7.083298 5.222506 2.821708 11 12 13 14 15 11 O 0.000000 12 O 2.261940 0.000000 13 O 4.624376 5.491153 0.000000 14 O 4.172848 4.219886 2.272337 0.000000 15 C 2.672697 1.455928 5.709552 4.119191 0.000000 16 H 3.700724 2.004145 6.585760 4.795544 1.094523 17 H 2.862996 2.079487 4.915443 3.157167 1.095453 18 H 2.485507 2.105108 6.102818 4.743899 1.095149 19 C 5.100381 5.350833 2.714563 1.449093 4.928765 20 H 5.654176 5.521745 3.724140 2.002282 4.942902 21 H 5.867744 6.254399 2.489145 2.102610 5.956862 22 H 4.740248 5.326683 2.971358 2.072177 4.754189 16 17 18 19 20 16 H 0.000000 17 H 1.816068 0.000000 18 H 1.816525 1.804157 0.000000 19 C 5.575214 3.860282 5.402812 0.000000 20 H 5.396077 3.852972 5.511045 1.094912 0.000000 21 H 6.623303 4.907583 6.427740 1.095637 1.814903 22 H 5.502842 3.721485 5.011922 1.094648 1.814571 21 22 21 H 0.000000 22 H 1.802896 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2539589 0.6521011 0.4837859 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0590819598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000262 0.000152 -0.000055 Rot= 1.000000 -0.000010 -0.000010 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219904316138 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.20D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=3.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.49D-07 Max=9.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.25D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139415 0.000254326 0.000336831 2 6 -0.000286463 -0.000869464 0.000286846 3 6 0.000172337 -0.000261455 -0.000242553 4 6 0.000119997 -0.000056649 0.000107989 5 1 -0.000009827 0.000051894 0.000050216 6 1 -0.000057388 -0.000125160 0.000106361 7 1 0.000053853 0.000019820 -0.000096456 8 1 0.000022819 -0.000000264 0.000011888 9 6 -0.000519606 0.000101877 0.000232619 10 6 0.000152185 -0.000247373 -0.000087987 11 8 -0.001519344 -0.000285732 0.000459639 12 8 -0.000171229 0.000529051 -0.000229097 13 8 0.000294057 0.000525805 -0.000878112 14 8 0.000800634 -0.000485018 0.000434374 15 6 -0.000477304 0.000232336 -0.000422821 16 1 -0.000046971 0.000041437 -0.000046315 17 1 -0.000042117 0.000000419 -0.000032199 18 1 -0.000048409 0.000008919 -0.000041846 19 6 0.001334759 0.000415710 0.000052185 20 1 0.000151351 0.000043838 0.000004389 21 1 0.000066923 0.000087939 -0.000009214 22 1 0.000149159 0.000017745 0.000003264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519344 RMS 0.000378031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007436022 at pt 48 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 15.07565 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309894 1.244709 -0.205822 2 6 0 0.701190 0.930124 -0.604804 3 6 0 0.030282 1.913647 0.005284 4 6 0 -1.372501 2.187711 -0.356883 5 1 0 -3.359692 1.382240 -0.468025 6 1 0 0.289644 0.379414 -1.461506 7 1 0 0.444043 2.500382 0.833739 8 1 0 -1.596857 3.186925 -0.738497 9 6 0 -1.967913 -0.082519 0.373506 10 6 0 1.979428 0.398228 -0.096255 11 8 0 -1.562202 -0.339207 1.482190 12 8 0 -2.171716 -1.061352 -0.573068 13 8 0 2.827449 0.882461 0.612200 14 8 0 2.051264 -0.906700 -0.553719 15 6 0 -1.773721 -2.409917 -0.195552 16 1 0 -2.238199 -3.024018 -0.973458 17 1 0 -0.680176 -2.467467 -0.224568 18 1 0 -2.151312 -2.654528 0.802936 19 6 0 3.122336 -1.735874 -0.038577 20 1 0 3.154694 -2.565902 -0.751894 21 1 0 4.065875 -1.179360 -0.016270 22 1 0 2.844542 -2.070511 0.965958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053650 0.000000 3 C 2.443044 1.337775 0.000000 4 C 1.338199 2.437865 1.474475 0.000000 5 H 1.090752 4.088261 3.463861 2.147106 0.000000 6 H 3.013814 1.098449 2.138367 2.693113 3.912840 7 H 3.200245 2.145050 1.096264 2.194351 4.172916 8 H 2.136438 3.223670 2.195911 1.092883 2.537249 9 C 1.487987 3.017722 2.848341 2.458033 2.188776 10 C 4.373422 1.474933 2.471027 3.808622 5.441754 11 O 2.432534 3.330118 3.129314 3.131052 3.161912 12 O 2.339205 3.495794 3.746185 3.352892 2.719092 13 O 5.214660 2.450377 3.042341 4.503597 6.300586 14 O 4.875376 2.280182 3.514429 4.619122 5.875801 15 C 3.693763 4.177146 4.689133 4.617921 4.119466 16 H 4.337792 4.940764 5.521275 5.318996 4.574748 17 H 4.054206 3.687326 4.444293 4.708238 4.696735 18 H 4.030731 4.792518 5.124824 5.039742 4.401252 19 C 6.198465 3.645560 4.783485 5.974898 7.205814 20 H 6.684360 4.273583 5.513767 6.576349 7.622705 21 H 6.823670 4.014648 5.084601 6.405398 7.867968 22 H 6.239548 4.008124 4.971566 6.137248 7.243640 6 7 8 9 10 6 H 0.000000 7 H 3.128976 0.000000 8 H 3.458865 2.666184 0.000000 9 C 2.945711 3.563807 3.473254 0.000000 10 C 2.172472 2.764298 4.580297 4.004159 0.000000 11 O 3.551210 3.536774 4.167284 1.208168 3.946953 12 O 2.987210 4.637591 4.290185 1.376827 4.426028 13 O 3.315685 2.889182 5.168116 4.897312 1.206453 14 O 2.362514 4.014524 5.486410 4.206282 1.384655 15 C 3.693303 5.485340 5.625897 2.403814 4.688461 16 H 4.267497 6.401514 6.248388 3.246504 5.501785 17 H 3.251968 5.202250 5.751224 2.775597 3.911798 18 H 4.504527 5.771474 6.066795 2.614054 5.214487 19 C 3.810947 5.087245 6.855263 5.367871 2.421562 20 H 4.169765 5.960629 7.461396 5.803001 3.255331 21 H 4.333406 5.232655 7.186974 6.145046 2.616953 22 H 4.292111 5.164585 7.090263 5.240500 2.823365 11 12 13 14 15 11 O 0.000000 12 O 2.262098 0.000000 13 O 4.638792 5.493171 0.000000 14 O 4.186180 4.225856 2.272207 0.000000 15 C 2.673462 1.455867 5.715154 4.125344 0.000000 16 H 3.700728 2.004194 6.590575 4.801949 1.094531 17 H 2.867138 2.079256 4.921954 3.163084 1.095443 18 H 2.483777 2.105235 6.110215 4.749427 1.095165 19 C 5.119405 5.363549 2.714065 1.449171 4.944730 20 H 5.674363 5.537715 3.722774 2.002444 4.962169 21 H 5.884427 6.263505 2.485916 2.102820 5.970536 22 H 4.762699 5.343206 2.974135 2.071995 4.774166 16 17 18 19 20 16 H 0.000000 17 H 1.816045 0.000000 18 H 1.816493 1.804161 0.000000 19 C 5.591838 3.876715 5.418804 0.000000 20 H 5.416849 3.872207 5.529832 1.094904 0.000000 21 H 6.637795 4.922155 6.442098 1.095660 1.814909 22 H 5.523112 3.741465 5.032515 1.094642 1.814558 21 22 21 H 0.000000 22 H 1.802935 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556757 0.6498596 0.4827510 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9375959728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000261 0.000153 -0.000057 Rot= 1.000000 -0.000010 -0.000011 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220058714911 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.28D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.04D-06 Max=3.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.48D-07 Max=9.36D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=2.31D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132768 0.000248955 0.000327568 2 6 -0.000281635 -0.000855571 0.000295158 3 6 0.000171371 -0.000256822 -0.000239934 4 6 0.000120431 -0.000056374 0.000104190 5 1 -0.000009100 0.000050910 0.000048872 6 1 -0.000056005 -0.000122676 0.000107429 7 1 0.000052888 0.000019091 -0.000096615 8 1 0.000022546 -0.000000370 0.000011472 9 6 -0.000510085 0.000100028 0.000227621 10 6 0.000148652 -0.000244569 -0.000081680 11 8 -0.001510936 -0.000279348 0.000450039 12 8 -0.000150126 0.000519933 -0.000225807 13 8 0.000285922 0.000512327 -0.000866782 14 8 0.000784372 -0.000475001 0.000431229 15 6 -0.000470354 0.000227534 -0.000408363 16 1 -0.000045810 0.000040788 -0.000045145 17 1 -0.000041652 -0.000000351 -0.000029980 18 1 -0.000048822 0.000009245 -0.000040887 19 6 0.001310458 0.000413855 0.000037823 20 1 0.000147607 0.000043694 0.000002997 21 1 0.000065164 0.000086421 -0.000011283 22 1 0.000147883 0.000018304 0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510936 RMS 0.000372443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007651991 at pt 48 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 15.25097 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311076 1.246890 -0.202950 2 6 0 0.698788 0.922461 -0.602188 3 6 0 0.031681 1.911495 0.003201 4 6 0 -1.371412 2.187240 -0.355997 5 1 0 -3.361035 1.387634 -0.462980 6 1 0 0.282739 0.365042 -1.452366 7 1 0 0.450240 2.503822 0.825311 8 1 0 -1.594467 3.186960 -0.737315 9 6 0 -1.972463 -0.081585 0.375387 10 6 0 1.980624 0.396005 -0.097041 11 8 0 -1.572221 -0.341081 1.485326 12 8 0 -2.172671 -1.057920 -0.574624 13 8 0 2.829505 0.885939 0.606582 14 8 0 2.056359 -0.909831 -0.550912 15 6 0 -1.777875 -2.407920 -0.199115 16 1 0 -2.243088 -3.019823 -0.978323 17 1 0 -0.684438 -2.467563 -0.227615 18 1 0 -2.156518 -2.653597 0.798729 19 6 0 3.133923 -1.732257 -0.038278 20 1 0 3.170279 -2.561868 -0.751876 21 1 0 4.073956 -1.169734 -0.017543 22 1 0 2.860061 -2.068918 0.966653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053510 0.000000 3 C 2.443912 1.337802 0.000000 4 C 1.338151 2.438443 1.474357 0.000000 5 H 1.090797 4.088756 3.464430 2.146954 0.000000 6 H 3.011075 1.098460 2.138509 2.694188 3.911735 7 H 3.203445 2.144815 1.096316 2.194112 4.175090 8 H 2.136105 3.225714 2.195343 1.092976 2.536453 9 C 1.487944 3.016511 2.850874 2.458404 2.188515 10 C 4.376517 1.474935 2.470857 3.809426 5.445232 11 O 2.432660 3.333427 3.137403 3.134199 3.159780 12 O 2.338685 3.488259 3.743057 3.349758 2.721288 13 O 5.216435 2.449982 3.040338 4.501960 6.302257 14 O 4.883340 2.280992 3.516567 4.623793 5.885086 15 C 3.693501 4.169864 4.687512 4.615768 4.120953 16 H 4.337127 4.933327 5.518683 5.316071 4.576141 17 H 4.055085 3.680473 4.443225 4.706974 4.699160 18 H 4.030018 4.785764 5.124563 5.038202 4.401627 19 C 6.208901 3.646287 4.785661 5.980088 7.217934 20 H 6.697254 4.274486 5.516513 6.583138 7.638068 21 H 6.829573 4.013832 5.082754 6.405923 7.875127 22 H 6.253255 4.010076 4.977113 6.145701 7.259038 6 7 8 9 10 6 H 0.000000 7 H 3.128937 0.000000 8 H 3.463874 2.662574 0.000000 9 C 2.937021 3.571589 3.473380 0.000000 10 C 2.172712 2.763277 4.580464 4.009760 0.000000 11 O 3.545352 3.552386 4.169856 1.208097 3.958521 12 O 2.970571 4.639557 4.287166 1.376893 4.426268 13 O 3.316114 2.885532 5.164522 4.903922 1.206532 14 O 2.362974 4.015799 5.490626 4.216092 1.384537 15 C 3.675062 5.489914 5.623698 2.404111 4.690280 16 H 4.249921 6.404512 6.245235 3.246385 5.503116 17 H 3.234052 5.206805 5.749919 2.777680 3.914030 18 H 4.486601 5.778829 6.065265 2.613110 5.217128 19 C 3.811503 5.088449 6.858937 5.382473 2.421374 20 H 4.170776 5.962160 7.466729 5.819821 3.254705 21 H 4.334463 5.228454 7.185393 6.156106 2.615320 22 H 4.291665 5.170799 7.097223 5.258552 2.825013 11 12 13 14 15 11 O 0.000000 12 O 2.262254 0.000000 13 O 4.653274 5.495053 0.000000 14 O 4.199564 4.231689 2.272077 0.000000 15 C 2.674222 1.455806 5.720717 4.131511 0.000000 16 H 3.700715 2.004244 6.595309 4.808326 1.094538 17 H 2.871280 2.079025 4.928454 3.169073 1.095433 18 H 2.482045 2.105361 6.117652 4.755060 1.095181 19 C 5.138534 5.376090 2.713570 1.449249 4.960661 20 H 5.694583 5.553413 3.721412 2.002606 4.981313 21 H 5.901237 6.272415 2.482736 2.103028 5.984146 22 H 4.785349 5.359668 2.976871 2.071816 4.794203 16 17 18 19 20 16 H 0.000000 17 H 1.816024 0.000000 18 H 1.816461 1.804165 0.000000 19 C 5.608366 3.893124 5.434908 0.000000 20 H 5.437421 3.891348 5.548654 1.094896 0.000000 21 H 6.652140 4.936680 6.456544 1.095684 1.814914 22 H 5.543399 3.761471 5.053327 1.094636 1.814546 21 22 21 H 0.000000 22 H 1.802974 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2573962 0.6476384 0.4817219 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8173342550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000260 0.000153 -0.000058 Rot= 1.000000 -0.000010 -0.000012 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220210781430 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.85D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.03D-06 Max=3.27D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.46D-07 Max=9.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126491 0.000243648 0.000318504 2 6 -0.000276295 -0.000841247 0.000302659 3 6 0.000170248 -0.000252696 -0.000237118 4 6 0.000120782 -0.000056310 0.000100387 5 1 -0.000008407 0.000049947 0.000047551 6 1 -0.000054536 -0.000120092 0.000108281 7 1 0.000051872 0.000018255 -0.000096611 8 1 0.000022295 -0.000000494 0.000011041 9 6 -0.000500955 0.000098211 0.000222832 10 6 0.000145404 -0.000241596 -0.000075642 11 8 -0.001502496 -0.000272847 0.000440450 12 8 -0.000129879 0.000510795 -0.000222089 13 8 0.000278093 0.000498917 -0.000855274 14 8 0.000768356 -0.000464963 0.000427838 15 6 -0.000462887 0.000222888 -0.000394274 16 1 -0.000044573 0.000040148 -0.000044024 17 1 -0.000041146 -0.000001038 -0.000027807 18 1 -0.000049156 0.000009533 -0.000039974 19 6 0.001285964 0.000411714 0.000023964 20 1 0.000143857 0.000043484 0.000001670 21 1 0.000063415 0.000084867 -0.000013284 22 1 0.000146535 0.000018876 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502496 RMS 0.000366872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.007862998 at pt 48 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 15.42628 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312220 1.249058 -0.200114 2 6 0 0.696400 0.914807 -0.599468 3 6 0 0.033089 1.909347 0.001112 4 6 0 -1.370304 2.186760 -0.355131 5 1 0 -3.362322 1.393012 -0.457996 6 1 0 0.275866 0.350690 -1.443011 7 1 0 0.456441 2.507256 0.816773 8 1 0 -1.592065 3.186980 -0.736161 9 6 0 -1.977003 -0.080651 0.377250 10 6 0 1.981810 0.393774 -0.097785 11 8 0 -1.582338 -0.342941 1.488452 12 8 0 -2.173507 -1.054497 -0.576179 13 8 0 2.831542 0.889382 0.600954 14 8 0 2.061425 -0.912943 -0.548086 15 6 0 -1.782025 -2.405933 -0.202608 16 1 0 -2.247919 -3.015631 -0.983146 17 1 0 -0.688702 -2.467730 -0.230478 18 1 0 -2.161840 -2.652627 0.794557 19 6 0 3.145471 -1.728604 -0.038100 20 1 0 3.185707 -2.557780 -0.751985 21 1 0 4.081974 -1.160121 -0.019054 22 1 0 2.875673 -2.067250 0.967257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053359 0.000000 3 C 2.444780 1.337830 0.000000 4 C 1.338104 2.439023 1.474238 0.000000 5 H 1.090843 4.089244 3.464995 2.146800 0.000000 6 H 3.008330 1.098472 2.138655 2.695276 3.910639 7 H 3.206650 2.144577 1.096369 2.193872 4.177262 8 H 2.135770 3.227774 2.194776 1.093070 2.535647 9 C 1.487900 3.015295 2.853427 2.458784 2.188247 10 C 4.379575 1.474937 2.470680 3.810209 5.448667 11 O 2.432786 3.336764 3.145567 3.137379 3.157615 12 O 2.338169 3.480671 3.739881 3.346602 2.723518 13 O 5.218176 2.449590 3.038335 4.500311 6.303884 14 O 4.891227 2.281798 3.518677 4.628407 5.894283 15 C 3.693247 4.162620 4.685913 4.613633 4.122444 16 H 4.336455 4.925908 5.516083 5.313143 4.577533 17 H 4.056014 3.673720 4.442232 4.705784 4.701631 18 H 4.029285 4.779062 5.124342 5.036664 4.401959 19 C 6.219253 3.647013 4.787813 5.985216 7.229949 20 H 6.709976 4.275368 5.519183 6.589794 7.653226 21 H 6.835396 4.013018 5.080897 6.406395 7.882175 22 H 6.266969 4.012047 4.982675 6.154156 7.274430 6 7 8 9 10 6 H 0.000000 7 H 3.128899 0.000000 8 H 3.468911 2.658948 0.000000 9 C 2.928280 3.579398 3.473511 0.000000 10 C 2.172955 2.762241 4.580623 4.015338 0.000000 11 O 3.539424 3.568108 4.172450 1.208026 3.970145 12 O 2.953875 4.641447 4.284134 1.376959 4.426399 13 O 3.316544 2.881874 5.160923 4.910510 1.206610 14 O 2.363447 4.017035 5.494791 4.225856 1.384420 15 C 3.656841 5.494478 5.621516 2.404410 4.692100 16 H 4.232385 6.407461 6.242078 3.246256 5.504409 17 H 3.216227 5.211388 5.748698 2.779784 3.916305 18 H 4.468673 5.786215 6.063725 2.612158 5.219835 19 C 3.812070 5.089617 6.862544 5.397037 2.421190 20 H 4.171797 5.963596 7.471922 5.836516 3.254076 21 H 4.335512 5.224246 7.183749 6.167132 2.613709 22 H 4.291250 5.177010 7.104171 5.276661 2.826649 11 12 13 14 15 11 O 0.000000 12 O 2.262409 0.000000 13 O 4.667827 5.496801 0.000000 14 O 4.213004 4.237390 2.271948 0.000000 15 C 2.674976 1.455745 5.726239 4.137690 0.000000 16 H 3.700685 2.004297 6.599956 4.814667 1.094545 17 H 2.875419 2.078794 4.934936 3.175127 1.095423 18 H 2.480315 2.105487 6.125127 4.760794 1.095197 19 C 5.157771 5.388457 2.713078 1.449326 4.976550 20 H 5.714834 5.568837 3.720054 2.002766 5.000323 21 H 5.918174 6.281129 2.479607 2.103233 5.997684 22 H 4.808196 5.376066 2.979564 2.071639 4.814295 16 17 18 19 20 16 H 0.000000 17 H 1.816002 0.000000 18 H 1.816428 1.804168 0.000000 19 C 5.624785 3.909500 5.451118 0.000000 20 H 5.457779 3.910386 5.567500 1.094889 0.000000 21 H 6.666328 4.951150 6.471070 1.095707 1.814919 22 H 5.563695 3.781497 5.074351 1.094630 1.814534 21 22 21 H 0.000000 22 H 1.803012 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2591212 0.6454370 0.4806987 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.6982651484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000259 0.000154 -0.000060 Rot= 1.000000 -0.000009 -0.000012 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220360510035 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.29D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=3.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.44D-07 Max=9.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.27D-08 Max=2.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120558 0.000238397 0.000309628 2 6 -0.000270468 -0.000826494 0.000309337 3 6 0.000168969 -0.000249029 -0.000234094 4 6 0.000121055 -0.000056438 0.000096599 5 1 -0.000007745 0.000049001 0.000046251 6 1 -0.000052986 -0.000117415 0.000108910 7 1 0.000050809 0.000017321 -0.000096444 8 1 0.000022061 -0.000000634 0.000010599 9 6 -0.000492184 0.000096415 0.000218242 10 6 0.000142434 -0.000238453 -0.000069877 11 8 -0.001494023 -0.000266247 0.000430868 12 8 -0.000110427 0.000501632 -0.000217971 13 8 0.000270563 0.000485582 -0.000843587 14 8 0.000752571 -0.000454894 0.000424195 15 6 -0.000454946 0.000218375 -0.000380520 16 1 -0.000043267 0.000039516 -0.000042947 17 1 -0.000040605 -0.000001650 -0.000025681 18 1 -0.000049417 0.000009784 -0.000039103 19 6 0.001261274 0.000409284 0.000010609 20 1 0.000140103 0.000043209 0.000000408 21 1 0.000061675 0.000083278 -0.000015214 22 1 0.000145114 0.000019460 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494023 RMS 0.000361312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.008068718 at pt 48 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 15.60159 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313331 1.251213 -0.197315 2 6 0 0.694031 0.907166 -0.596649 3 6 0 0.034504 1.907200 -0.000980 4 6 0 -1.369177 2.186271 -0.354286 5 1 0 -3.363555 1.398374 -0.453071 6 1 0 0.269034 0.336373 -1.433454 7 1 0 0.462640 2.510669 0.808135 8 1 0 -1.589648 3.186984 -0.735037 9 6 0 -1.981538 -0.079717 0.379097 10 6 0 1.982989 0.391535 -0.098490 11 8 0 -1.592557 -0.344786 1.491567 12 8 0 -2.174225 -1.051083 -0.577731 13 8 0 2.833561 0.892790 0.595318 14 8 0 2.066461 -0.916035 -0.545241 15 6 0 -1.786165 -2.403956 -0.206031 16 1 0 -2.252683 -3.011440 -0.987932 17 1 0 -0.692961 -2.467963 -0.233156 18 1 0 -2.167275 -2.651621 0.790418 19 6 0 3.156976 -1.724918 -0.038041 20 1 0 3.200972 -2.553641 -0.752219 21 1 0 4.089928 -1.150526 -0.020801 22 1 0 2.891376 -2.065504 0.967772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053205 0.000000 3 C 2.445648 1.337858 0.000000 4 C 1.338058 2.439605 1.474119 0.000000 5 H 1.090889 4.089732 3.465559 2.146645 0.000000 6 H 3.005592 1.098485 2.138805 2.696379 3.909566 7 H 3.209855 2.144337 1.096422 2.193629 4.179427 8 H 2.135432 3.229847 2.194210 1.093163 2.534832 9 C 1.487855 3.014082 2.855998 2.459174 2.187974 10 C 4.382599 1.474941 2.470494 3.810974 5.452063 11 O 2.432910 3.340137 3.153803 3.140592 3.155417 12 O 2.337656 3.473038 3.736652 3.343425 2.725782 13 O 5.219887 2.449200 3.036333 4.498649 6.305472 14 O 4.899039 2.282601 3.520756 4.632965 5.903393 15 C 3.692999 4.155416 4.684331 4.611512 4.123943 16 H 4.335778 4.918506 5.513468 5.310206 4.578927 17 H 4.056988 3.667066 4.441302 4.704660 4.704147 18 H 4.028532 4.772420 5.124158 5.035127 4.402251 19 C 6.229525 3.647740 4.789936 5.990281 7.241859 20 H 6.722527 4.276230 5.521773 6.596315 7.668176 21 H 6.841142 4.012208 5.079030 6.406813 7.889116 22 H 6.280686 4.014038 4.988244 6.162608 7.289815 6 7 8 9 10 6 H 0.000000 7 H 3.128860 0.000000 8 H 3.473971 2.655310 0.000000 9 C 2.919512 3.587225 3.473645 0.000000 10 C 2.173204 2.761187 4.580771 4.020901 0.000000 11 O 3.533447 3.583928 4.175066 1.207956 3.981832 12 O 2.937143 4.643249 4.281085 1.377026 4.426426 13 O 3.316973 2.878209 5.157320 4.917082 1.206688 14 O 2.363935 4.018229 5.498901 4.235578 1.384303 15 C 3.638655 5.499018 5.619348 2.404710 4.693918 16 H 4.214902 6.410345 6.238913 3.246119 5.505658 17 H 3.198507 5.215983 5.747552 2.781906 3.918619 18 H 4.450766 5.793618 6.062176 2.611202 5.222609 19 C 3.812650 5.090742 6.866078 5.411563 2.421007 20 H 4.172831 5.964931 7.476972 5.853083 3.253446 21 H 4.336552 5.220029 7.182041 6.178127 2.612122 22 H 4.290871 5.183204 7.111102 5.294825 2.828272 11 12 13 14 15 11 O 0.000000 12 O 2.262563 0.000000 13 O 4.682454 5.498418 0.000000 14 O 4.226503 4.242960 2.271819 0.000000 15 C 2.675725 1.455684 5.731715 4.143875 0.000000 16 H 3.700639 2.004350 6.604512 4.820965 1.094553 17 H 2.879553 2.078563 4.941395 3.181240 1.095412 18 H 2.478588 2.105612 6.132639 4.766630 1.095214 19 C 5.177116 5.400650 2.712589 1.449402 4.992390 20 H 5.735115 5.583983 3.718700 2.002925 5.019190 21 H 5.935244 6.289648 2.476530 2.103436 6.011145 22 H 4.831241 5.392397 2.982208 2.071466 4.834434 16 17 18 19 20 16 H 0.000000 17 H 1.815981 0.000000 18 H 1.816395 1.804171 0.000000 19 C 5.641085 3.925837 5.467427 0.000000 20 H 5.477910 3.929311 5.586358 1.094882 0.000000 21 H 6.680349 4.965558 6.485672 1.095730 1.814923 22 H 5.583988 3.801536 5.095580 1.094624 1.814523 21 22 21 H 0.000000 22 H 1.803050 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2608516 0.6432546 0.4796810 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5803525971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000258 0.000155 -0.000062 Rot= 1.000000 -0.000009 -0.000013 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220507892765 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.82D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.01D-06 Max=3.32D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.42D-07 Max=9.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.28D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114940 0.000233192 0.000300927 2 6 -0.000264171 -0.000811318 0.000315177 3 6 0.000167538 -0.000245774 -0.000230843 4 6 0.000121248 -0.000056743 0.000092842 5 1 -0.000007112 0.000048069 0.000044969 6 1 -0.000051363 -0.000114651 0.000109315 7 1 0.000049704 0.000016302 -0.000096110 8 1 0.000021844 -0.000000789 0.000010147 9 6 -0.000483735 0.000094629 0.000213834 10 6 0.000139731 -0.000235136 -0.000064391 11 8 -0.001485518 -0.000259564 0.000421295 12 8 -0.000091720 0.000492435 -0.000213474 13 8 0.000263324 0.000472325 -0.000831722 14 8 0.000737000 -0.000444788 0.000420291 15 6 -0.000446578 0.000213974 -0.000367076 16 1 -0.000041899 0.000038889 -0.000041907 17 1 -0.000040033 -0.000002194 -0.000023597 18 1 -0.000049608 0.000010003 -0.000038271 19 6 0.001236382 0.000406562 -0.000002237 20 1 0.000136347 0.000042869 -0.000000786 21 1 0.000059941 0.000081655 -0.000017075 22 1 0.000143618 0.000020053 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485518 RMS 0.000355758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.008268461 at pt 48 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 15.77690 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314408 1.253356 -0.194551 2 6 0 0.691686 0.899542 -0.593734 3 6 0 0.035927 1.905050 -0.003075 4 6 0 -1.368030 2.185769 -0.353462 5 1 0 -3.364737 1.403722 -0.448207 6 1 0 0.262256 0.322101 -1.423706 7 1 0 0.468832 2.514048 0.799405 8 1 0 -1.587215 3.186969 -0.733945 9 6 0 -1.986069 -0.078783 0.380929 10 6 0 1.984163 0.389291 -0.099155 11 8 0 -1.602882 -0.346615 1.494671 12 8 0 -2.174826 -1.047678 -0.579278 13 8 0 2.835563 0.896162 0.589674 14 8 0 2.071469 -0.919106 -0.542379 15 6 0 -1.790293 -2.401988 -0.209385 16 1 0 -2.257373 -3.007251 -0.992683 17 1 0 -0.697214 -2.468257 -0.235648 18 1 0 -2.172817 -2.650582 0.786308 19 6 0 3.168435 -1.721200 -0.038101 20 1 0 3.216069 -2.549458 -0.752574 21 1 0 4.097818 -1.140953 -0.022785 22 1 0 2.907165 -2.063676 0.968197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053052 0.000000 3 C 2.446516 1.337887 0.000000 4 C 1.338012 2.440192 1.473998 0.000000 5 H 1.090936 4.090224 3.466120 2.146488 0.000000 6 H 3.002874 1.098499 2.138958 2.697501 3.908526 7 H 3.213055 2.144092 1.096477 2.193384 4.181580 8 H 2.135091 3.231930 2.193645 1.093257 2.534009 9 C 1.487810 3.012882 2.858587 2.459573 2.187695 10 C 4.385593 1.474945 2.470299 3.811719 5.455423 11 O 2.433033 3.343558 3.162109 3.143839 3.153187 12 O 2.337147 3.465367 3.733369 3.340224 2.728082 13 O 5.221571 2.448811 3.034332 4.496976 6.307023 14 O 4.906780 2.283400 3.522801 4.637465 5.912421 15 C 3.692757 4.148258 4.682757 4.609401 4.125450 16 H 4.335094 4.911124 5.510830 5.307258 4.580326 17 H 4.058005 3.660510 4.440427 4.703597 4.706706 18 H 4.027762 4.765844 5.124008 5.033592 4.402508 19 C 6.239714 3.648467 4.792027 5.995280 7.253666 20 H 6.734906 4.277072 5.524282 6.602698 7.682921 21 H 6.846814 4.011401 5.077152 6.407177 7.895953 22 H 6.294403 4.016048 4.993812 6.171050 7.305190 6 7 8 9 10 6 H 0.000000 7 H 3.128822 0.000000 8 H 3.479049 2.651663 0.000000 9 C 2.910736 3.595058 3.473783 0.000000 10 C 2.173456 2.760115 4.580906 4.026453 0.000000 11 O 3.527442 3.599832 4.177702 1.207886 3.993586 12 O 2.920398 4.644954 4.278019 1.377093 4.426352 13 O 3.317401 2.874537 5.153710 4.923640 1.206766 14 O 2.364441 4.019375 5.502955 4.245263 1.384186 15 C 3.620524 5.503519 5.617192 2.405012 4.695733 16 H 4.197487 6.413152 6.235737 3.245973 5.506861 17 H 3.180906 5.220571 5.746476 2.784044 3.920968 18 H 4.432899 5.801025 6.060619 2.610241 5.225453 19 C 3.813248 5.091818 6.869537 5.426052 2.420827 20 H 4.173881 5.966158 7.481877 5.869524 3.252813 21 H 4.337585 5.215800 7.180268 6.189093 2.610558 22 H 4.290533 5.189366 7.118006 5.313043 2.829880 11 12 13 14 15 11 O 0.000000 12 O 2.262715 0.000000 13 O 4.697160 5.499906 0.000000 14 O 4.240067 4.248401 2.271691 0.000000 15 C 2.676469 1.455624 5.737145 4.150064 0.000000 16 H 3.700578 2.004406 6.608970 4.827214 1.094560 17 H 2.883679 2.078332 4.947826 3.187406 1.095401 18 H 2.476867 2.105737 6.140190 4.772566 1.095230 19 C 5.196570 5.412666 2.712100 1.449479 5.008173 20 H 5.755425 5.598850 3.717352 2.003083 5.037903 21 H 5.952447 6.297972 2.473505 2.103636 6.024524 22 H 4.854482 5.408656 2.984803 2.071297 4.854613 16 17 18 19 20 16 H 0.000000 17 H 1.815960 0.000000 18 H 1.816362 1.804174 0.000000 19 C 5.657256 3.942127 5.483829 0.000000 20 H 5.497799 3.948112 5.605219 1.094875 0.000000 21 H 6.694193 4.979897 6.500345 1.095753 1.814927 22 H 5.604269 3.821580 5.117007 1.094617 1.814513 21 22 21 H 0.000000 22 H 1.803086 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2625879 0.6410905 0.4786689 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4635562553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000258 0.000155 -0.000064 Rot= 1.000000 -0.000008 -0.000014 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220652919509 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.41D-07 Max=9.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.29D-08 Max=2.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109614 0.000228023 0.000292394 2 6 -0.000257422 -0.000795723 0.000320167 3 6 0.000165963 -0.000242887 -0.000227350 4 6 0.000121362 -0.000057208 0.000089130 5 1 -0.000006506 0.000047150 0.000043703 6 1 -0.000049672 -0.000111807 0.000109491 7 1 0.000048558 0.000015207 -0.000095606 8 1 0.000021643 -0.000000957 0.000009690 9 6 -0.000475586 0.000092847 0.000209598 10 6 0.000137286 -0.000231638 -0.000059191 11 8 -0.001476974 -0.000252813 0.000411723 12 8 -0.000073714 0.000483192 -0.000208622 13 8 0.000256372 0.000459152 -0.000819674 14 8 0.000721629 -0.000434642 0.000416118 15 6 -0.000437820 0.000209666 -0.000353912 16 1 -0.000040474 0.000038265 -0.000040900 17 1 -0.000039434 -0.000002677 -0.000021555 18 1 -0.000049734 0.000010192 -0.000037476 19 6 0.001211286 0.000403542 -0.000014573 20 1 0.000132589 0.000042466 -0.000001914 21 1 0.000058215 0.000079997 -0.000018865 22 1 0.000142046 0.000020653 -0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476974 RMS 0.000350204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.008461984 at pt 48 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 15.95222 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315454 1.255486 -0.191823 2 6 0 0.689368 0.891939 -0.590728 3 6 0 0.037357 1.902891 -0.005169 4 6 0 -1.366864 2.185253 -0.352660 5 1 0 -3.365868 1.409057 -0.443402 6 1 0 0.255542 0.307890 -1.413779 7 1 0 0.475012 2.517382 0.790596 8 1 0 -1.584762 3.186934 -0.732886 9 6 0 -1.990601 -0.077848 0.382748 10 6 0 1.985335 0.387042 -0.099783 11 8 0 -1.613316 -0.348428 1.497765 12 8 0 -2.175312 -1.044283 -0.580817 13 8 0 2.837552 0.899497 0.584022 14 8 0 2.076449 -0.922155 -0.539500 15 6 0 -1.794405 -2.400028 -0.212671 16 1 0 -2.261978 -3.003062 -0.997403 17 1 0 -0.701456 -2.468607 -0.237953 18 1 0 -2.178467 -2.649511 0.782226 19 6 0 3.179848 -1.717452 -0.038278 20 1 0 3.230994 -2.545235 -0.753047 21 1 0 4.105643 -1.131405 -0.025006 22 1 0 2.923036 -2.061763 0.968534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052908 0.000000 3 C 2.447384 1.337917 0.000000 4 C 1.337968 2.440784 1.473877 0.000000 5 H 1.090984 4.090728 3.466678 2.146330 0.000000 6 H 3.000189 1.098513 2.139116 2.698642 3.907532 7 H 3.216244 2.143844 1.096532 2.193137 4.183717 8 H 2.134748 3.234019 2.193082 1.093351 2.533177 9 C 1.487764 3.011706 2.861192 2.459979 2.187411 10 C 4.388559 1.474950 2.470095 3.812446 5.458751 11 O 2.433155 3.347038 3.170484 3.147117 3.150924 12 O 2.336642 3.457664 3.730028 3.336997 2.730418 13 O 5.223230 2.448425 3.032332 4.495292 6.308539 14 O 4.914449 2.284197 3.524811 4.641907 5.921368 15 C 3.692521 4.141148 4.681188 4.607297 4.126967 16 H 4.334403 4.903760 5.508162 5.304294 4.581733 17 H 4.059062 3.654054 4.439598 4.702588 4.709307 18 H 4.026977 4.759343 5.123888 5.032058 4.402733 19 C 6.249822 3.649193 4.794083 6.000211 7.265368 20 H 6.747113 4.277894 5.526705 6.608943 7.697460 21 H 6.852413 4.010598 5.075263 6.407488 7.902688 22 H 6.308117 4.018075 4.999372 6.179477 7.320551 6 7 8 9 10 6 H 0.000000 7 H 3.128784 0.000000 8 H 3.484140 2.648011 0.000000 9 C 2.901975 3.602888 3.473924 0.000000 10 C 2.173714 2.759022 4.581027 4.032000 0.000000 11 O 3.521430 3.615808 4.180359 1.207817 4.005416 12 O 2.903661 4.646552 4.274936 1.377161 4.426180 13 O 3.317828 2.870857 5.150094 4.930190 1.206844 14 O 2.364969 4.020469 5.506948 4.254914 1.384070 15 C 3.602466 5.507969 5.615044 2.405314 4.697546 16 H 4.180153 6.415868 6.232547 3.245819 5.508012 17 H 3.163439 5.225139 5.745462 2.786197 3.923349 18 H 4.415094 5.808425 6.059055 2.609277 5.228369 19 C 3.813866 5.092837 6.872917 5.440506 2.420648 20 H 4.174950 5.967274 7.486633 5.885837 3.252179 21 H 4.338610 5.211558 7.178430 6.200035 2.609019 22 H 4.290244 5.195484 7.124879 5.331312 2.831471 11 12 13 14 15 11 O 0.000000 12 O 2.262865 0.000000 13 O 4.711949 5.501266 0.000000 14 O 4.253701 4.253715 2.271562 0.000000 15 C 2.677209 1.455564 5.742527 4.156253 0.000000 16 H 3.700501 2.004462 6.613326 4.833405 1.094568 17 H 2.887796 2.078101 4.954225 3.193619 1.095391 18 H 2.475152 2.105862 6.147779 4.778601 1.095246 19 C 5.216136 5.424504 2.711613 1.449555 5.023895 20 H 5.775764 5.613436 3.716010 2.003239 5.056454 21 H 5.969788 6.306101 2.470533 2.103834 6.037814 22 H 4.877918 5.424841 2.987344 2.071131 4.874825 16 17 18 19 20 16 H 0.000000 17 H 1.815940 0.000000 18 H 1.816329 1.804177 0.000000 19 C 5.673288 3.958361 5.500318 0.000000 20 H 5.517433 3.966782 5.624073 1.094868 0.000000 21 H 6.707851 4.994162 6.515083 1.095776 1.814930 22 H 5.624529 3.841624 5.138627 1.094611 1.814504 21 22 21 H 0.000000 22 H 1.803122 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2643308 0.6389440 0.4776621 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3478312270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000257 0.000156 -0.000066 Rot= 1.000000 -0.000008 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220795578149 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.25D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.97D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.00D-06 Max=3.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.39D-07 Max=9.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.29D-08 Max=2.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104552 0.000222881 0.000284013 2 6 -0.000250238 -0.000779714 0.000324297 3 6 0.000164246 -0.000240326 -0.000223597 4 6 0.000121398 -0.000057818 0.000085477 5 1 -0.000005925 0.000046243 0.000042453 6 1 -0.000047919 -0.000108889 0.000109436 7 1 0.000047375 0.000014048 -0.000094930 8 1 0.000021454 -0.000001137 0.000009229 9 6 -0.000467702 0.000091057 0.000205519 10 6 0.000135087 -0.000227959 -0.000054280 11 8 -0.001468384 -0.000246007 0.000402145 12 8 -0.000056377 0.000473892 -0.000203432 13 8 0.000249703 0.000446069 -0.000807442 14 8 0.000706449 -0.000424446 0.000411664 15 6 -0.000428712 0.000205429 -0.000341002 16 1 -0.000038999 0.000037643 -0.000039920 17 1 -0.000038811 -0.000003104 -0.000019552 18 1 -0.000049798 0.000010354 -0.000036715 19 6 0.001185984 0.000400223 -0.000026394 20 1 0.000128832 0.000042000 -0.000002973 21 1 0.000056495 0.000078304 -0.000020582 22 1 0.000140395 0.000021258 -0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468384 RMS 0.000344646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.008648627 at pt 48 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 16.12753 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316470 1.257604 -0.189129 2 6 0 0.687083 0.884361 -0.587636 3 6 0 0.038793 1.900721 -0.007262 4 6 0 -1.365678 2.184721 -0.351879 5 1 0 -3.366950 1.414380 -0.438657 6 1 0 0.248902 0.293750 -1.403687 7 1 0 0.481172 2.520658 0.781716 8 1 0 -1.582288 3.186877 -0.731862 9 6 0 -1.995135 -0.076912 0.384553 10 6 0 1.986507 0.384790 -0.100375 11 8 0 -1.623863 -0.350223 1.500847 12 8 0 -2.175682 -1.040898 -0.582346 13 8 0 2.839527 0.902797 0.578362 14 8 0 2.081404 -0.925182 -0.536606 15 6 0 -1.798498 -2.398076 -0.215888 16 1 0 -2.266494 -2.998873 -1.002094 17 1 0 -0.705684 -2.469009 -0.240069 18 1 0 -2.184220 -2.648411 0.778170 19 6 0 3.191211 -1.713674 -0.038571 20 1 0 3.245742 -2.540978 -0.753634 21 1 0 4.113403 -1.121886 -0.027463 22 1 0 2.938984 -2.059761 0.968784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052777 0.000000 3 C 2.448252 1.337947 0.000000 4 C 1.337924 2.441381 1.473755 0.000000 5 H 1.091032 4.091246 3.467234 2.146170 0.000000 6 H 2.997549 1.098528 2.139277 2.699804 3.906595 7 H 3.219417 2.143593 1.096588 2.192885 4.185834 8 H 2.134403 3.236112 2.192520 1.093445 2.532338 9 C 1.487717 3.010563 2.863811 2.460393 2.187122 10 C 4.391502 1.474957 2.469880 3.813155 5.462050 11 O 2.433276 3.350587 3.178925 3.150428 3.148627 12 O 2.336141 3.449938 3.726627 3.333743 2.732792 13 O 5.224867 2.448042 3.030334 4.493599 6.310024 14 O 4.922051 2.284991 3.526782 4.646288 5.930236 15 C 3.692290 4.134090 4.679617 4.605199 4.128497 16 H 4.333706 4.896417 5.505457 5.301311 4.583150 17 H 4.060157 3.647698 4.438805 4.701628 4.711951 18 H 4.026179 4.752924 5.123797 5.030526 4.402930 19 C 6.259849 3.649920 4.796099 6.005071 7.276968 20 H 6.759149 4.278697 5.529041 6.615046 7.711794 21 H 6.857942 4.009799 5.073363 6.407747 7.909323 22 H 6.321825 4.020119 5.004917 6.187883 7.335895 6 7 8 9 10 6 H 0.000000 7 H 3.128747 0.000000 8 H 3.489239 2.644359 0.000000 9 C 2.893250 3.610707 3.474068 0.000000 10 C 2.173978 2.757906 4.581131 4.037548 0.000000 11 O 3.515434 3.631842 4.183037 1.207748 4.017328 12 O 2.886953 4.648034 4.271833 1.377229 4.425912 13 O 3.318252 2.867170 5.146470 4.936735 1.206922 14 O 2.365520 4.021508 5.510879 4.264535 1.383954 15 C 3.584500 5.512354 5.612902 2.405618 4.699356 16 H 4.162915 6.418478 6.229339 3.245656 5.509109 17 H 3.146122 5.229670 5.744506 2.788362 3.925758 18 H 4.397374 5.815806 6.057484 2.608313 5.231358 19 C 3.814508 5.093794 6.876215 5.454925 2.420471 20 H 4.176039 5.968275 7.491240 5.902024 3.251544 21 H 4.339629 5.207302 7.176524 6.210954 2.607504 22 H 4.290008 5.201545 7.131711 5.349630 2.833045 11 12 13 14 15 11 O 0.000000 12 O 2.263014 0.000000 13 O 4.726827 5.502501 0.000000 14 O 4.267411 4.258904 2.271434 0.000000 15 C 2.677943 1.455504 5.747858 4.162441 0.000000 16 H 3.700410 2.004520 6.617577 4.839533 1.094576 17 H 2.891902 2.077871 4.960588 3.199874 1.095380 18 H 2.473445 2.105986 6.155407 4.784736 1.095263 19 C 5.235814 5.436162 2.711126 1.449631 5.039548 20 H 5.796132 5.627737 3.714675 2.003393 5.074835 21 H 5.987271 6.314035 2.467615 2.104029 6.051011 22 H 4.901549 5.440946 2.989828 2.070969 4.895063 16 17 18 19 20 16 H 0.000000 17 H 1.815919 0.000000 18 H 1.816296 1.804179 0.000000 19 C 5.689170 3.974535 5.516888 0.000000 20 H 5.536799 3.985311 5.642912 1.094861 0.000000 21 H 6.721314 5.008347 6.529883 1.095798 1.814933 22 H 5.644757 3.861660 5.160432 1.094604 1.814495 21 22 21 H 0.000000 22 H 1.803157 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2660807 0.6368144 0.4766606 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2331280399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000257 0.000156 -0.000068 Rot= 1.000000 -0.000008 -0.000016 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220935854734 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=4.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=2.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.37D-07 Max=9.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.69D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.30D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099736 0.000217760 0.000275773 2 6 -0.000242640 -0.000763297 0.000327557 3 6 0.000162394 -0.000238048 -0.000219570 4 6 0.000121355 -0.000058555 0.000081902 5 1 -0.000005366 0.000045344 0.000041216 6 1 -0.000046112 -0.000105903 0.000109147 7 1 0.000046160 0.000012834 -0.000094079 8 1 0.000021277 -0.000001327 0.000008767 9 6 -0.000460061 0.000089250 0.000201586 10 6 0.000133127 -0.000224098 -0.000049665 11 8 -0.001459733 -0.000239156 0.000392551 12 8 -0.000039681 0.000464526 -0.000197923 13 8 0.000243313 0.000433081 -0.000795022 14 8 0.000691451 -0.000414194 0.000406916 15 6 -0.000419293 0.000201244 -0.000328318 16 1 -0.000037481 0.000037020 -0.000038963 17 1 -0.000038168 -0.000003482 -0.000017586 18 1 -0.000049803 0.000010490 -0.000035984 19 6 0.001160474 0.000396599 -0.000037694 20 1 0.000125076 0.000041471 -0.000003964 21 1 0.000054781 0.000076577 -0.000022227 22 1 0.000138665 0.000021865 -0.000004420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459733 RMS 0.000339079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.008828047 at pt 48 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 16.30284 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317458 1.259709 -0.186469 2 6 0 0.684834 0.876814 -0.584463 3 6 0 0.040234 1.898536 -0.009349 4 6 0 -1.364472 2.184173 -0.351119 5 1 0 -3.367984 1.419692 -0.433973 6 1 0 0.242348 0.279695 -1.393445 7 1 0 0.487308 2.523863 0.772779 8 1 0 -1.579789 3.186796 -0.730874 9 6 0 -1.999675 -0.075976 0.386346 10 6 0 1.987680 0.382536 -0.100933 11 8 0 -1.634529 -0.352000 1.503919 12 8 0 -2.175939 -1.037523 -0.583863 13 8 0 2.841492 0.906060 0.572696 14 8 0 2.086332 -0.928186 -0.533699 15 6 0 -1.802568 -2.396131 -0.219038 16 1 0 -2.270911 -2.994684 -1.006758 17 1 0 -0.709897 -2.469460 -0.241994 18 1 0 -2.190075 -2.647285 0.774137 19 6 0 3.202521 -1.709868 -0.038980 20 1 0 3.260308 -2.536693 -0.754332 21 1 0 4.121095 -1.112401 -0.030156 22 1 0 2.955005 -2.057666 0.968947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052665 0.000000 3 C 2.449119 1.337977 0.000000 4 C 1.337880 2.441985 1.473633 0.000000 5 H 1.091081 4.091784 3.467787 2.146009 0.000000 6 H 2.994967 1.098543 2.139444 2.700991 3.905724 7 H 3.222569 2.143337 1.096646 2.192630 4.187926 8 H 2.134056 3.238205 2.191960 1.093540 2.531491 9 C 1.487669 3.009462 2.866444 2.460815 2.186828 10 C 4.394424 1.474964 2.469654 3.813845 5.465323 11 O 2.433395 3.354217 3.187433 3.153771 3.146297 12 O 2.335643 3.442195 3.723162 3.330461 2.735205 13 O 5.226486 2.447661 3.028338 4.491897 6.311481 14 O 4.929587 2.285782 3.528714 4.650609 5.939028 15 C 3.692065 4.127090 4.678040 4.603103 4.130040 16 H 4.333002 4.889095 5.502710 5.298306 4.584580 17 H 4.061286 3.641443 4.438042 4.700710 4.714636 18 H 4.025369 4.746595 5.123731 5.028996 4.403102 19 C 6.269793 3.650647 4.798074 6.009859 7.288464 20 H 6.771013 4.279480 5.531287 6.621008 7.725922 21 H 6.863403 4.009005 5.071450 6.407953 7.915862 22 H 6.335522 4.022180 5.010438 6.196262 7.351218 6 7 8 9 10 6 H 0.000000 7 H 3.128709 0.000000 8 H 3.494341 2.640709 0.000000 9 C 2.884584 3.618504 3.474214 0.000000 10 C 2.174247 2.756768 4.581216 4.043102 0.000000 11 O 3.509477 3.647924 4.185735 1.207680 4.029329 12 O 2.870296 4.649390 4.268710 1.377298 4.425553 13 O 3.318673 2.863477 5.142838 4.943279 1.206999 14 O 2.366098 4.022487 5.514744 4.274131 1.383839 15 C 3.566645 5.516663 5.610765 2.405922 4.701162 16 H 4.145788 6.420972 6.226111 3.245484 5.510148 17 H 3.128972 5.234151 5.743601 2.790539 3.928194 18 H 4.379761 5.823156 6.055907 2.607348 5.234425 19 C 3.815175 5.094684 6.879428 5.469309 2.420296 20 H 4.177151 5.969156 7.495694 5.918082 3.250909 21 H 4.340642 5.203031 7.174551 6.221855 2.606013 22 H 4.289833 5.207535 7.138497 5.367995 2.834598 11 12 13 14 15 11 O 0.000000 12 O 2.263162 0.000000 13 O 4.741798 5.503613 0.000000 14 O 4.281202 4.263969 2.271306 0.000000 15 C 2.678673 1.455444 5.753138 4.168623 0.000000 16 H 3.700305 2.004579 6.621717 4.845593 1.094584 17 H 2.895996 2.077642 4.966912 3.206169 1.095369 18 H 2.471749 2.106109 6.163075 4.790970 1.095280 19 C 5.255606 5.447640 2.710639 1.449707 5.055126 20 H 5.816529 5.641751 3.713348 2.003545 5.093036 21 H 6.004899 6.321775 2.464751 2.104222 6.064109 22 H 4.925375 5.456968 2.992252 2.070812 4.915320 16 17 18 19 20 16 H 0.000000 17 H 1.815899 0.000000 18 H 1.816262 1.804181 0.000000 19 C 5.704893 3.990641 5.533534 0.000000 20 H 5.555885 4.003691 5.661725 1.094855 0.000000 21 H 6.734574 5.022447 6.544740 1.095820 1.814935 22 H 5.664946 3.881683 5.182417 1.094598 1.814487 21 22 21 H 0.000000 22 H 1.803191 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678380 0.6347009 0.4756640 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1193925950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000257 0.000157 -0.000070 Rot= 1.000000 -0.000008 -0.000017 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221073733581 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=2.02D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.98D-06 Max=3.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.35D-07 Max=9.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.68D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.30D-08 Max=2.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095142 0.000212649 0.000267663 2 6 -0.000234642 -0.000746482 0.000329938 3 6 0.000160407 -0.000236010 -0.000215251 4 6 0.000121236 -0.000059406 0.000078418 5 1 -0.000004829 0.000044453 0.000039989 6 1 -0.000044256 -0.000102858 0.000108623 7 1 0.000044915 0.000011575 -0.000093050 8 1 0.000021110 -0.000001526 0.000008308 9 6 -0.000452634 0.000087420 0.000197782 10 6 0.000131399 -0.000220047 -0.000045350 11 8 -0.001451006 -0.000232269 0.000382927 12 8 -0.000023606 0.000455078 -0.000192106 13 8 0.000237196 0.000420190 -0.000782411 14 8 0.000676625 -0.000403878 0.000401863 15 6 -0.000409598 0.000197092 -0.000315835 16 1 -0.000035923 0.000036395 -0.000038024 17 1 -0.000037510 -0.000003815 -0.000015655 18 1 -0.000049753 0.000010604 -0.000035282 19 6 0.001134759 0.000392668 -0.000048470 20 1 0.000121325 0.000040881 -0.000004885 21 1 0.000053073 0.000074815 -0.000023796 22 1 0.000136854 0.000022471 -0.000005395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451006 RMS 0.000333499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.008999842 at pt 48 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 16.47815 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318419 1.261802 -0.183843 2 6 0 0.682626 0.869300 -0.581215 3 6 0 0.041681 1.896333 -0.011430 4 6 0 -1.363247 2.183605 -0.350380 5 1 0 -3.368972 1.424995 -0.429349 6 1 0 0.235889 0.265738 -1.383068 7 1 0 0.493414 2.526986 0.763797 8 1 0 -1.577265 3.186689 -0.729922 9 6 0 -2.004223 -0.075039 0.388129 10 6 0 1.988859 0.380283 -0.101459 11 8 0 -1.645318 -0.353760 1.506980 12 8 0 -2.176082 -1.034160 -0.585365 13 8 0 2.843446 0.909285 0.567023 14 8 0 2.091237 -0.931166 -0.530778 15 6 0 -1.806613 -2.394193 -0.222121 16 1 0 -2.275223 -2.990495 -1.011398 17 1 0 -0.714091 -2.469957 -0.243725 18 1 0 -2.196030 -2.646133 0.770126 19 6 0 3.213777 -1.706036 -0.039504 20 1 0 3.274689 -2.532385 -0.755136 21 1 0 4.128720 -1.102954 -0.033086 22 1 0 2.971095 -2.055475 0.969024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052578 0.000000 3 C 2.449985 1.338007 0.000000 4 C 1.337837 2.442597 1.473510 0.000000 5 H 1.091131 4.092348 3.468338 2.145847 0.000000 6 H 2.992453 1.098558 2.139614 2.702201 3.904930 7 H 3.225696 2.143077 1.096705 2.192370 4.189989 8 H 2.133706 3.240296 2.191401 1.093634 2.530637 9 C 1.487620 3.008415 2.869089 2.461243 2.186529 10 C 4.397329 1.474973 2.469416 3.814517 5.468572 11 O 2.433513 3.357940 3.196005 3.157146 3.143934 12 O 2.335149 3.434442 3.719632 3.327150 2.737658 13 O 5.228090 2.447282 3.026344 4.490187 6.312912 14 O 4.937057 2.286571 3.530602 4.654868 5.947744 15 C 3.691844 4.120151 4.676451 4.601006 4.131599 16 H 4.332291 4.881798 5.499915 5.295277 4.586024 17 H 4.062447 3.635293 4.437301 4.699831 4.717361 18 H 4.024549 4.740365 5.123688 5.027468 4.403251 19 C 6.279656 3.651373 4.800004 6.014573 7.299857 20 H 6.782704 4.280244 5.533442 6.626826 7.739846 21 H 6.868799 4.008216 5.069525 6.408108 7.922307 22 H 6.349204 4.024256 5.015929 6.204606 7.366517 6 7 8 9 10 6 H 0.000000 7 H 3.128672 0.000000 8 H 3.499441 2.637066 0.000000 9 C 2.875999 3.626272 3.474363 0.000000 10 C 2.174522 2.755605 4.581280 4.048668 0.000000 11 O 3.503584 3.664040 4.188454 1.207612 4.041428 12 O 2.853712 4.650613 4.265565 1.377367 4.425104 13 O 3.319091 2.859778 5.139195 4.949828 1.207076 14 O 2.366705 4.023404 5.518542 4.283706 1.383725 15 C 3.548922 5.520884 5.608628 2.406228 4.702965 16 H 4.128786 6.423337 6.222860 3.245305 5.511127 17 H 3.112008 5.238569 5.742744 2.792725 3.930654 18 H 4.362279 5.830464 6.054324 2.606385 5.237571 19 C 3.815871 5.095502 6.882552 5.483661 2.420121 20 H 4.178288 5.969914 7.499993 5.934013 3.250274 21 H 4.341648 5.198744 7.172510 6.232738 2.604549 22 H 4.289722 5.213442 7.145228 5.386405 2.836131 11 12 13 14 15 11 O 0.000000 12 O 2.263308 0.000000 13 O 4.756870 5.504602 0.000000 14 O 4.295079 4.268911 2.271178 0.000000 15 C 2.679398 1.455385 5.758365 4.174799 0.000000 16 H 3.700187 2.004640 6.625743 4.851577 1.094592 17 H 2.900077 2.077414 4.973195 3.212498 1.095358 18 H 2.470064 2.106232 6.170784 4.797304 1.095296 19 C 5.275516 5.458934 2.710152 1.449783 5.070623 20 H 5.836955 5.655475 3.712030 2.003695 5.111049 21 H 6.022676 6.329319 2.461944 2.104411 6.077105 22 H 4.949395 5.472901 2.994613 2.070659 4.935590 16 17 18 19 20 16 H 0.000000 17 H 1.815878 0.000000 18 H 1.816229 1.804183 0.000000 19 C 5.720449 4.006673 5.550252 0.000000 20 H 5.574680 4.021915 5.680505 1.094848 0.000000 21 H 6.747622 5.036456 6.559651 1.095843 1.814938 22 H 5.685084 3.901686 5.204577 1.094591 1.814480 21 22 21 H 0.000000 22 H 1.803224 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2696031 0.6326029 0.4746723 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0065661134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000157 -0.000072 Rot= 1.000000 -0.000007 -0.000017 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221209197501 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.97D-06 Max=3.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=9.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.68D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.31D-08 Max=2.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090752 0.000207543 0.000259668 2 6 -0.000226270 -0.000729276 0.000331436 3 6 0.000158295 -0.000234171 -0.000210625 4 6 0.000121041 -0.000060352 0.000075038 5 1 -0.000004311 0.000043566 0.000038770 6 1 -0.000042358 -0.000099759 0.000107863 7 1 0.000043644 0.000010283 -0.000091843 8 1 0.000020951 -0.000001732 0.000007854 9 6 -0.000445401 0.000085556 0.000194099 10 6 0.000129892 -0.000215811 -0.000041338 11 8 -0.001442179 -0.000225356 0.000373256 12 8 -0.000008137 0.000445537 -0.000185999 13 8 0.000231352 0.000407405 -0.000769600 14 8 0.000661968 -0.000393490 0.000396489 15 6 -0.000399664 0.000192954 -0.000303529 16 1 -0.000034332 0.000035767 -0.000037099 17 1 -0.000036840 -0.000004109 -0.000013758 18 1 -0.000049651 0.000010696 -0.000034606 19 6 0.001108839 0.000388425 -0.000058713 20 1 0.000117579 0.000040230 -0.000005735 21 1 0.000051372 0.000073019 -0.000025289 22 1 0.000134961 0.000023076 -0.000006338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442179 RMS 0.000327901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.009163726 at pt 36 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 16.65347 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319354 1.263881 -0.181251 2 6 0 0.680465 0.861825 -0.577897 3 6 0 0.043132 1.894108 -0.013500 4 6 0 -1.362001 2.183016 -0.349661 5 1 0 -3.369914 1.430289 -0.424787 6 1 0 0.229536 0.251891 -1.372571 7 1 0 0.499484 2.530016 0.754782 8 1 0 -1.574713 3.186556 -0.729008 9 6 0 -2.008782 -0.074101 0.389901 10 6 0 1.990044 0.378031 -0.101955 11 8 0 -1.656236 -0.355500 1.510031 12 8 0 -2.176112 -1.030809 -0.586849 13 8 0 2.845394 0.912474 0.561344 14 8 0 2.096118 -0.934121 -0.527847 15 6 0 -1.810629 -2.392262 -0.225134 16 1 0 -2.279423 -2.986306 -1.016016 17 1 0 -0.718265 -2.470496 -0.245260 18 1 0 -2.202085 -2.644959 0.766136 19 6 0 3.224975 -1.702179 -0.040140 20 1 0 3.288878 -2.528059 -0.756043 21 1 0 4.136278 -1.093549 -0.036252 22 1 0 2.987248 -2.053184 0.969016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052522 0.000000 3 C 2.450850 1.338038 0.000000 4 C 1.337795 2.443215 1.473387 0.000000 5 H 1.091181 4.092940 3.468885 2.145683 0.000000 6 H 2.990018 1.098573 2.139789 2.703438 3.904223 7 H 3.228793 2.142813 1.096765 2.192106 4.192019 8 H 2.133355 3.242381 2.190844 1.093729 2.529776 9 C 1.487571 3.007430 2.871747 2.461677 2.186226 10 C 4.400220 1.474984 2.469166 3.815172 5.471802 11 O 2.433630 3.361769 3.204642 3.160552 3.141536 12 O 2.334658 3.426686 3.716034 3.323809 2.740151 13 O 5.229680 2.446907 3.024354 4.488471 6.314319 14 O 4.944466 2.287357 3.532447 4.659064 5.956388 15 C 3.691628 4.113280 4.674846 4.598907 4.133174 16 H 4.331572 4.874525 5.497066 5.292219 4.587486 17 H 4.063639 3.629250 4.436576 4.698986 4.720127 18 H 4.023720 4.734243 5.123667 5.025941 4.403381 19 C 6.289436 3.652100 4.801886 6.019210 7.311146 20 H 6.794223 4.280990 5.535504 6.632500 7.753564 21 H 6.874132 4.007432 5.067588 6.408211 7.928658 22 H 6.362866 4.026346 5.021381 6.212911 7.381787 6 7 8 9 10 6 H 0.000000 7 H 3.128635 0.000000 8 H 3.504532 2.633433 0.000000 9 C 2.867516 3.634001 3.474515 0.000000 10 C 2.174803 2.754416 4.581321 4.054252 0.000000 11 O 3.497779 3.680181 4.191193 1.207545 4.053631 12 O 2.837221 4.651695 4.262400 1.377436 4.424569 13 O 3.319504 2.856073 5.135543 4.956384 1.207152 14 O 2.367343 4.024255 5.522268 4.293263 1.383611 15 C 3.531351 5.525006 5.606492 2.406534 4.704766 16 H 4.111925 6.425563 6.219583 3.245117 5.512043 17 H 3.095247 5.242912 5.741929 2.794920 3.933139 18 H 4.344951 5.837720 6.052736 2.605423 5.240802 19 C 3.816597 5.096242 6.885584 5.497980 2.419948 20 H 4.179450 5.970548 7.504137 5.949815 3.249640 21 H 4.342647 5.194442 7.170399 6.243608 2.603110 22 H 4.289683 5.219252 7.151898 5.404855 2.837640 11 12 13 14 15 11 O 0.000000 12 O 2.263453 0.000000 13 O 4.772047 5.505472 0.000000 14 O 4.309050 4.273732 2.271049 0.000000 15 C 2.680119 1.455325 5.763539 4.180967 0.000000 16 H 3.700056 2.004701 6.629653 4.857482 1.094600 17 H 2.904143 2.077186 4.979434 3.218860 1.095347 18 H 2.468391 2.106354 6.178537 4.803740 1.095313 19 C 5.295545 5.470043 2.709664 1.449858 5.086034 20 H 5.857411 5.668907 3.710722 2.003844 5.128867 21 H 6.040607 6.336668 2.459193 2.104598 6.089995 22 H 4.973608 5.488739 2.996907 2.070511 4.955865 16 17 18 19 20 16 H 0.000000 17 H 1.815858 0.000000 18 H 1.816195 1.804185 0.000000 19 C 5.735827 4.022626 5.567037 0.000000 20 H 5.593170 4.039976 5.699244 1.094842 0.000000 21 H 6.760450 5.050371 6.574614 1.095864 1.814939 22 H 5.705164 3.921663 5.226905 1.094584 1.814474 21 22 21 H 0.000000 22 H 1.803256 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713762 0.6305196 0.4736851 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8945853766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000074 Rot= 1.000000 -0.000007 -0.000018 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221342227947 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.96D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.31D-07 Max=9.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.68D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.32D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086547 0.000202433 0.000251781 2 6 -0.000217541 -0.000711692 0.000332048 3 6 0.000156059 -0.000232492 -0.000205678 4 6 0.000120770 -0.000061380 0.000071777 5 1 -0.000003811 0.000042683 0.000037558 6 1 -0.000040425 -0.000096615 0.000106867 7 1 0.000042352 0.000008967 -0.000090456 8 1 0.000020800 -0.000001945 0.000007407 9 6 -0.000438332 0.000083653 0.000190519 10 6 0.000128599 -0.000211384 -0.000037633 11 8 -0.001433227 -0.000218422 0.000363522 12 8 0.000006735 0.000435889 -0.000179614 13 8 0.000225776 0.000394729 -0.000756585 14 8 0.000647470 -0.000383025 0.000390779 15 6 -0.000389526 0.000188815 -0.000291376 16 1 -0.000032711 0.000035132 -0.000036184 17 1 -0.000036162 -0.000004366 -0.000011893 18 1 -0.000049499 0.000010768 -0.000033955 19 6 0.001082721 0.000383868 -0.000068417 20 1 0.000113841 0.000039518 -0.000006513 21 1 0.000049677 0.000071188 -0.000026706 22 1 0.000132984 0.000023676 -0.000007247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433227 RMS 0.000322281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.009319370 at pt 36 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 16.82878 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320265 1.265948 -0.178692 2 6 0 0.678353 0.854393 -0.574514 3 6 0 0.044588 1.891858 -0.015556 4 6 0 -1.360734 2.182405 -0.348961 5 1 0 -3.370810 1.435575 -0.420288 6 1 0 0.223300 0.238168 -1.361972 7 1 0 0.505513 2.532943 0.745750 8 1 0 -1.572131 3.186393 -0.728131 9 6 0 -2.013355 -0.073163 0.391664 10 6 0 1.991240 0.375783 -0.102422 11 8 0 -1.667288 -0.357220 1.513070 12 8 0 -2.176030 -1.027470 -0.588314 13 8 0 2.847335 0.915626 0.555659 14 8 0 2.100978 -0.937050 -0.524907 15 6 0 -1.814616 -2.390339 -0.228080 16 1 0 -2.283505 -2.982117 -1.020612 17 1 0 -0.722416 -2.471076 -0.246595 18 1 0 -2.208239 -2.643763 0.762165 19 6 0 3.236113 -1.698300 -0.040889 20 1 0 3.302873 -2.523723 -0.757048 21 1 0 4.143766 -1.084191 -0.039654 22 1 0 3.003459 -2.050789 0.968924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052501 0.000000 3 C 2.451714 1.338068 0.000000 4 C 1.337753 2.443843 1.473264 0.000000 5 H 1.091232 4.093566 3.469430 2.145518 0.000000 6 H 2.987675 1.098588 2.139968 2.704702 3.903611 7 H 3.231855 2.142546 1.096827 2.191837 4.194013 8 H 2.133002 3.244456 2.190289 1.093824 2.528909 9 C 1.487520 3.006519 2.874415 2.462118 2.185918 10 C 4.403099 1.474995 2.468903 3.815809 5.475014 11 O 2.433744 3.365717 3.213342 3.163990 3.139104 12 O 2.334172 3.418933 3.712367 3.320436 2.742685 13 O 5.231260 2.446533 3.022368 4.486749 6.315707 14 O 4.951812 2.288141 3.534246 4.663197 5.964960 15 C 3.691416 4.106482 4.673223 4.596804 4.134767 16 H 4.330847 4.867280 5.494159 5.289131 4.588967 17 H 4.064859 3.623318 4.435861 4.698171 4.722931 18 H 4.022885 4.728237 5.123664 5.024417 4.403494 19 C 6.299134 3.652825 4.803718 6.023768 7.322332 20 H 6.805569 4.281716 5.537471 6.638027 7.767077 21 H 6.879402 4.006654 5.065640 6.408264 7.934920 22 H 6.376504 4.028450 5.026787 6.221169 7.397023 6 7 8 9 10 6 H 0.000000 7 H 3.128598 0.000000 8 H 3.509609 2.629815 0.000000 9 C 2.859159 3.641684 3.474669 0.000000 10 C 2.175090 2.753202 4.581337 4.059859 0.000000 11 O 3.492087 3.696334 4.193952 1.207478 4.065948 12 O 2.820845 4.652627 4.259212 1.377505 4.423951 13 O 3.319913 2.852364 5.131879 4.962954 1.207229 14 O 2.368013 4.025037 5.525921 4.302806 1.383497 15 C 3.513952 5.529018 5.604354 2.406841 4.706565 16 H 4.095221 6.427639 6.216278 3.244922 5.512895 17 H 3.078708 5.247167 5.741154 2.797121 3.935647 18 H 4.327801 5.844913 6.051143 2.604465 5.244120 19 C 3.817356 5.096900 6.888522 5.512267 2.419775 20 H 4.180639 5.971055 7.508124 5.965489 3.249008 21 H 4.343641 5.190125 7.168219 6.254467 2.601698 22 H 4.289719 5.224954 7.158498 5.423344 2.839124 11 12 13 14 15 11 O 0.000000 12 O 2.263596 0.000000 13 O 4.787337 5.506223 0.000000 14 O 4.323122 4.278433 2.270921 0.000000 15 C 2.680835 1.455266 5.768660 4.187126 0.000000 16 H 3.699912 2.004764 6.633442 4.863303 1.094608 17 H 2.908194 2.076960 4.985628 3.225251 1.095336 18 H 2.466732 2.106474 6.186334 4.810278 1.095330 19 C 5.315696 5.480965 2.709174 1.449934 5.101354 20 H 5.877897 5.682043 3.709426 2.003989 5.146483 21 H 6.058696 6.343821 2.456501 2.104782 6.102773 22 H 4.998015 5.504478 2.999130 2.070368 4.976139 16 17 18 19 20 16 H 0.000000 17 H 1.815837 0.000000 18 H 1.816161 1.804187 0.000000 19 C 5.751020 4.038496 5.583885 0.000000 20 H 5.611346 4.057866 5.717934 1.094836 0.000000 21 H 6.773051 5.064188 6.589625 1.095886 1.814941 22 H 5.725174 3.941608 5.249397 1.094577 1.814468 21 22 21 H 0.000000 22 H 1.803287 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2731576 0.6284504 0.4727023 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7833826755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000076 Rot= 1.000000 -0.000007 -0.000019 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221472805275 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=4.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.95D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.29D-07 Max=9.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.68D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.32D-08 Max=2.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082508 0.000197313 0.000243984 2 6 -0.000208479 -0.000693746 0.000331778 3 6 0.000153705 -0.000230931 -0.000200399 4 6 0.000120423 -0.000062471 0.000068652 5 1 -0.000003328 0.000041803 0.000036351 6 1 -0.000038465 -0.000093434 0.000105638 7 1 0.000041041 0.000007638 -0.000088891 8 1 0.000020654 -0.000002162 0.000006969 9 6 -0.000431408 0.000081703 0.000187030 10 6 0.000127508 -0.000206765 -0.000034238 11 8 -0.001424118 -0.000211472 0.000353706 12 8 0.000021013 0.000426123 -0.000172963 13 8 0.000220465 0.000382166 -0.000743360 14 8 0.000633129 -0.000372475 0.000384721 15 6 -0.000379219 0.000184655 -0.000279356 16 1 -0.000031067 0.000034490 -0.000035275 17 1 -0.000035479 -0.000004592 -0.000010058 18 1 -0.000049301 0.000010822 -0.000033326 19 6 0.001056409 0.000378994 -0.000077577 20 1 0.000110113 0.000038748 -0.000007219 21 1 0.000047989 0.000069324 -0.000028045 22 1 0.000130923 0.000024269 -0.000008122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424118 RMS 0.000316634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.009466568 at pt 36 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 17.00409 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321151 1.268001 -0.176167 2 6 0 0.676296 0.847010 -0.571075 3 6 0 0.046048 1.889580 -0.017594 4 6 0 -1.359447 2.181770 -0.348279 5 1 0 -3.371662 1.440853 -0.415852 6 1 0 0.217189 0.224580 -1.351286 7 1 0 0.511495 2.535755 0.736716 8 1 0 -1.569516 3.186200 -0.727292 9 6 0 -2.017945 -0.072224 0.393417 10 6 0 1.992448 0.373540 -0.102864 11 8 0 -1.678479 -0.358921 1.516098 12 8 0 -2.175835 -1.024145 -0.589757 13 8 0 2.849273 0.918741 0.549969 14 8 0 2.105816 -0.939951 -0.521960 15 6 0 -1.818569 -2.388422 -0.230955 16 1 0 -2.287462 -2.977929 -1.025188 17 1 0 -0.726543 -2.471693 -0.247727 18 1 0 -2.214492 -2.642547 0.758211 19 6 0 3.247189 -1.694399 -0.041748 20 1 0 3.316667 -2.519383 -0.758146 21 1 0 4.151186 -1.074883 -0.043291 22 1 0 3.019723 -2.048287 0.968750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052520 0.000000 3 C 2.452578 1.338098 0.000000 4 C 1.337712 2.444478 1.473140 0.000000 5 H 1.091284 4.094229 3.469972 2.145352 0.000000 6 H 2.985432 1.098603 2.140152 2.705993 3.903103 7 H 3.234879 2.142274 1.096890 2.191562 4.195966 8 H 2.132647 3.246519 2.189735 1.093919 2.528035 9 C 1.487468 3.005690 2.877095 2.462565 2.185605 10 C 4.405970 1.475008 2.468628 3.816428 5.478211 11 O 2.433857 3.369796 3.222105 3.167459 3.136636 12 O 2.333689 3.411191 3.708629 3.317031 2.745262 13 O 5.232833 2.446163 3.020386 4.485022 6.317076 14 O 4.959099 2.288923 3.535998 4.667265 5.973463 15 C 3.691208 4.099763 4.671576 4.594695 4.136379 16 H 4.330114 4.860066 5.491189 5.286011 4.590470 17 H 4.066105 3.617500 4.435151 4.697383 4.725774 18 H 4.022042 4.722358 5.123680 5.022894 4.403593 19 C 6.308747 3.653551 4.805496 6.028245 7.333413 20 H 6.816742 4.282424 5.539343 6.643408 7.780385 21 H 6.884614 4.005881 5.063681 6.408267 7.941094 22 H 6.390113 4.030565 5.032139 6.229373 7.412221 6 7 8 9 10 6 H 0.000000 7 H 3.128562 0.000000 8 H 3.514666 2.626215 0.000000 9 C 2.850949 3.649312 3.474825 0.000000 10 C 2.175383 2.751961 4.581327 4.065496 0.000000 11 O 3.486535 3.712489 4.196731 1.207413 4.078388 12 O 2.804605 4.653403 4.256001 1.377575 4.423253 13 O 3.320316 2.848652 5.128203 4.969541 1.207305 14 O 2.368718 4.025749 5.529498 4.312340 1.383385 15 C 3.496747 5.532912 5.602213 2.407149 4.708365 16 H 4.078687 6.429555 6.212944 3.244719 5.513679 17 H 3.062412 5.251325 5.740414 2.799329 3.938179 18 H 4.310855 5.852033 6.049546 2.603511 5.247530 19 C 3.818150 5.097473 6.891361 5.526523 2.419604 20 H 4.181855 5.971434 7.511951 5.981035 3.248377 21 H 4.344627 5.185795 7.165969 6.265319 2.600313 22 H 4.289836 5.230535 7.165021 5.441869 2.840581 11 12 13 14 15 11 O 0.000000 12 O 2.263738 0.000000 13 O 4.802746 5.506859 0.000000 14 O 4.337300 4.283015 2.270792 0.000000 15 C 2.681547 1.455208 5.773727 4.193275 0.000000 16 H 3.699757 2.004827 6.637108 4.869033 1.094616 17 H 2.912228 2.076735 4.991775 3.231671 1.095326 18 H 2.465087 2.106594 6.194179 4.816921 1.095347 19 C 5.335971 5.491697 2.708683 1.450009 5.116578 20 H 5.898413 5.694881 3.708142 2.004133 5.163888 21 H 6.076947 6.350779 2.453868 2.104963 6.115438 22 H 5.022614 5.520112 3.001280 2.070230 4.996405 16 17 18 19 20 16 H 0.000000 17 H 1.815817 0.000000 18 H 1.816127 1.804188 0.000000 19 C 5.766018 4.054276 5.600792 0.000000 20 H 5.629196 4.075580 5.736569 1.094830 0.000000 21 H 6.785418 5.077904 6.604682 1.095907 1.814943 22 H 5.745106 3.961514 5.272047 1.094570 1.814463 21 22 21 H 0.000000 22 H 1.803316 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2749473 0.6263946 0.4717235 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.6728862088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000078 Rot= 1.000000 -0.000007 -0.000019 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221600908956 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.95D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.27D-07 Max=9.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.68D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.33D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078622 0.000192175 0.000236271 2 6 -0.000199110 -0.000675454 0.000330630 3 6 0.000151239 -0.000229447 -0.000194778 4 6 0.000120002 -0.000063611 0.000065672 5 1 -0.000002860 0.000040922 0.000035146 6 1 -0.000036483 -0.000090222 0.000104179 7 1 0.000039715 0.000006305 -0.000087148 8 1 0.000020512 -0.000002381 0.000006545 9 6 -0.000424604 0.000079700 0.000183618 10 6 0.000126611 -0.000201960 -0.000031150 11 8 -0.001414817 -0.000204511 0.000343786 12 8 0.000034697 0.000416224 -0.000166061 13 8 0.000215415 0.000369724 -0.000729921 14 8 0.000618941 -0.000361834 0.000378300 15 6 -0.000368777 0.000180461 -0.000267449 16 1 -0.000029402 0.000033839 -0.000034368 17 1 -0.000034796 -0.000004789 -0.000008253 18 1 -0.000049059 0.000010860 -0.000032718 19 6 0.001029915 0.000373802 -0.000086185 20 1 0.000106397 0.000037921 -0.000007851 21 1 0.000046308 0.000067425 -0.000029304 22 1 0.000128778 0.000024853 -0.000008961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414817 RMS 0.000310958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.009605540 at pt 36 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 17.17940 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322015 1.270040 -0.173675 2 6 0 0.674299 0.839679 -0.567583 3 6 0 0.047511 1.887273 -0.019612 4 6 0 -1.358138 2.181111 -0.347616 5 1 0 -3.372470 1.446125 -0.411482 6 1 0 0.211215 0.211141 -1.340534 7 1 0 0.517426 2.538444 0.727694 8 1 0 -1.566866 3.185976 -0.726490 9 6 0 -2.022554 -0.071286 0.395162 10 6 0 1.993671 0.371305 -0.103283 11 8 0 -1.689815 -0.360601 1.519115 12 8 0 -2.175528 -1.020835 -0.591175 13 8 0 2.851210 0.921818 0.544275 14 8 0 2.110635 -0.942824 -0.519008 15 6 0 -1.822489 -2.386513 -0.233760 16 1 0 -2.291289 -2.973742 -1.029745 17 1 0 -0.730644 -2.472348 -0.248651 18 1 0 -2.220842 -2.641314 0.754275 19 6 0 3.258199 -1.690479 -0.042716 20 1 0 3.330259 -2.515044 -0.759332 21 1 0 4.158535 -1.065632 -0.047163 22 1 0 3.036034 -2.045674 0.968495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052584 0.000000 3 C 2.453440 1.338128 0.000000 4 C 1.337671 2.445123 1.473017 0.000000 5 H 1.091336 4.094934 3.470511 2.145184 0.000000 6 H 2.983300 1.098617 2.140340 2.707312 3.902707 7 H 3.237860 2.141997 1.096954 2.191282 4.197877 8 H 2.132291 3.248566 2.189183 1.094014 2.527156 9 C 1.487416 3.004955 2.879785 2.463018 2.185287 10 C 4.408835 1.475023 2.468339 3.817031 5.481395 11 O 2.433968 3.374021 3.230932 3.170960 3.134132 12 O 2.333211 3.403466 3.704818 3.313594 2.747881 13 O 5.234402 2.445796 3.018410 4.483291 6.318430 14 O 4.966327 2.289703 3.537700 4.671267 5.981896 15 C 3.691005 4.093129 4.669904 4.592578 4.138012 16 H 4.329375 4.852884 5.488153 5.282857 4.591996 17 H 4.067376 3.611801 4.434442 4.696618 4.728655 18 H 4.021195 4.716616 5.123712 5.021374 4.403679 19 C 6.318276 3.654275 4.807219 6.032640 7.344388 20 H 6.827741 4.283113 5.541120 6.648642 7.793486 21 H 6.889768 4.005116 5.061712 6.408221 7.947181 22 H 6.403686 4.032690 5.037429 6.237516 7.427376 6 7 8 9 10 6 H 0.000000 7 H 3.128525 0.000000 8 H 3.519698 2.622636 0.000000 9 C 2.842909 3.656879 3.474983 0.000000 10 C 2.175682 2.750693 4.581287 4.071167 0.000000 11 O 3.481149 3.728635 4.199531 1.207347 4.090958 12 O 2.788521 4.654018 4.252768 1.377645 4.422479 13 O 3.320713 2.844938 5.124515 4.976150 1.207380 14 O 2.369459 4.026389 5.532997 4.321868 1.383273 15 C 3.479757 5.536677 5.600068 2.407457 4.710166 16 H 4.062338 6.431303 6.209580 3.244508 5.514395 17 H 3.046377 5.255374 5.739706 2.801540 3.940734 18 H 4.294138 5.859071 6.047946 2.602561 5.251038 19 C 3.818979 5.097956 6.894100 5.540747 2.419432 20 H 4.183098 5.971684 7.515620 5.996450 3.247749 21 H 4.345606 5.181452 7.163650 6.276165 2.598956 22 H 4.290038 5.235982 7.171459 5.460425 2.842009 11 12 13 14 15 11 O 0.000000 12 O 2.263879 0.000000 13 O 4.818280 5.507380 0.000000 14 O 4.351592 4.287480 2.270663 0.000000 15 C 2.682255 1.455149 5.778741 4.199413 0.000000 16 H 3.699589 2.004892 6.640649 4.874670 1.094625 17 H 2.916244 2.076512 4.997876 3.238117 1.095315 18 H 2.463457 2.106713 6.202074 4.823672 1.095363 19 C 5.356374 5.502238 2.708190 1.450085 5.131701 20 H 5.918960 5.707418 3.706872 2.004274 5.181076 21 H 6.095367 6.357540 2.451297 2.105140 6.127985 22 H 5.047406 5.535634 3.003353 2.070098 5.016656 16 17 18 19 20 16 H 0.000000 17 H 1.815796 0.000000 18 H 1.816094 1.804190 0.000000 19 C 5.780813 4.069963 5.617756 0.000000 20 H 5.646709 4.093110 5.755143 1.094824 0.000000 21 H 6.797542 5.091515 6.619784 1.095928 1.814944 22 H 5.764949 3.981377 5.294849 1.094563 1.814459 21 22 21 H 0.000000 22 H 1.803345 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2767455 0.6243514 0.4707484 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5630203901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000080 Rot= 1.000000 -0.000007 -0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221726517898 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.31D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.13D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.94D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.25D-07 Max=9.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.67D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.33D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074871 0.000187016 0.000228629 2 6 -0.000189463 -0.000656839 0.000328618 3 6 0.000148666 -0.000227999 -0.000188808 4 6 0.000119505 -0.000064782 0.000062849 5 1 -0.000002407 0.000040040 0.000033942 6 1 -0.000034489 -0.000086991 0.000102494 7 1 0.000038379 0.000004979 -0.000085229 8 1 0.000020374 -0.000002602 0.000006135 9 6 -0.000417896 0.000077638 0.000180268 10 6 0.000125893 -0.000196967 -0.000028372 11 8 -0.001405282 -0.000197542 0.000333743 12 8 0.000047786 0.000406182 -0.000158920 13 8 0.000210620 0.000357407 -0.000716260 14 8 0.000604902 -0.000351099 0.000371502 15 6 -0.000358232 0.000176216 -0.000255637 16 1 -0.000027723 0.000033177 -0.000033459 17 1 -0.000034117 -0.000004961 -0.000006475 18 1 -0.000048775 0.000010883 -0.000032130 19 6 0.001003247 0.000368291 -0.000094238 20 1 0.000102697 0.000037037 -0.000008408 21 1 0.000044636 0.000065494 -0.000030482 22 1 0.000126548 0.000025425 -0.000009764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405282 RMS 0.000305250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.009736098 at pt 36 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 17.35472 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322856 1.272065 -0.171217 2 6 0 0.672365 0.832406 -0.564047 3 6 0 0.048979 1.884933 -0.021604 4 6 0 -1.356808 2.180424 -0.346968 5 1 0 -3.373234 1.451390 -0.407179 6 1 0 0.205387 0.197861 -1.329732 7 1 0 0.523299 2.540999 0.718700 8 1 0 -1.564181 3.185719 -0.725724 9 6 0 -2.027185 -0.070347 0.396899 10 6 0 1.994913 0.369079 -0.103680 11 8 0 -1.701302 -0.362260 1.522119 12 8 0 -2.175110 -1.017541 -0.592566 13 8 0 2.853147 0.924858 0.538576 14 8 0 2.115436 -0.945667 -0.516053 15 6 0 -1.826372 -2.384612 -0.236492 16 1 0 -2.294978 -2.969558 -1.034282 17 1 0 -0.734720 -2.473037 -0.249363 18 1 0 -2.227292 -2.640063 0.750354 19 6 0 3.269142 -1.686542 -0.043792 20 1 0 3.343642 -2.510714 -0.760601 21 1 0 4.165815 -1.056442 -0.051270 22 1 0 3.052386 -2.042946 0.968159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052698 0.000000 3 C 2.454300 1.338158 0.000000 4 C 1.337630 2.445776 1.472893 0.000000 5 H 1.091389 4.095683 3.471047 2.145015 0.000000 6 H 2.981289 1.098631 2.140531 2.708660 3.902431 7 H 3.240794 2.141717 1.097020 2.190996 4.199740 8 H 2.131933 3.250593 2.188632 1.094110 2.526270 9 C 1.487362 3.004322 2.882485 2.463476 2.184965 10 C 4.411697 1.475040 2.468037 3.817616 5.484569 11 O 2.434077 3.378404 3.239821 3.174493 3.131592 12 O 2.332736 3.395767 3.700935 3.310124 2.750544 13 O 5.235968 2.445431 3.016439 4.481558 6.319771 14 O 4.973498 2.290480 3.539353 4.675202 5.990261 15 C 3.690805 4.086587 4.668204 4.590453 4.139665 16 H 4.328628 4.845738 5.485046 5.279667 4.593547 17 H 4.068669 3.606226 4.433729 4.695873 4.731573 18 H 4.020344 4.711020 5.123760 5.019857 4.403754 19 C 6.327719 3.654998 4.808885 6.036949 7.355258 20 H 6.838566 4.283784 5.542800 6.653728 7.806381 21 H 6.894866 4.004357 5.059733 6.408128 7.953184 22 H 6.417219 4.034824 5.042650 6.245591 7.442481 6 7 8 9 10 6 H 0.000000 7 H 3.128489 0.000000 8 H 3.524697 2.619083 0.000000 9 C 2.835061 3.664376 3.475143 0.000000 10 C 2.175987 2.749399 4.581216 4.076879 0.000000 11 O 3.475954 3.744762 4.202351 1.207283 4.103667 12 O 2.772613 4.654464 4.249513 1.377715 4.421630 13 O 3.321104 2.841224 5.120813 4.982785 1.207455 14 O 2.370236 4.026954 5.536415 4.331394 1.383161 15 C 3.463003 5.540307 5.597918 2.407765 4.711972 16 H 4.046191 6.432875 6.206183 3.244290 5.515042 17 H 3.030626 5.259308 5.739028 2.803754 3.943316 18 H 4.277675 5.866018 6.046343 2.601618 5.254648 19 C 3.819844 5.098348 6.896735 5.554941 2.419261 20 H 4.184367 5.971807 7.519128 6.011736 3.247126 21 H 4.346576 5.177100 7.161261 6.287009 2.597628 22 H 4.290329 5.241285 7.177803 5.479008 2.843405 11 12 13 14 15 11 O 0.000000 12 O 2.264018 0.000000 13 O 4.833946 5.507791 0.000000 14 O 4.366005 4.291829 2.270534 0.000000 15 C 2.682958 1.455091 5.783703 4.205540 0.000000 16 H 3.699411 2.004957 6.644061 4.880210 1.094633 17 H 2.920241 2.076290 5.003931 3.244591 1.095304 18 H 2.461844 2.106831 6.210022 4.830533 1.095380 19 C 5.376906 5.512585 2.707695 1.450160 5.146717 20 H 5.939539 5.719652 3.705617 2.004412 5.198041 21 H 6.113960 6.364105 2.448788 2.105314 6.140411 22 H 5.072389 5.551039 3.005344 2.069972 5.036885 16 17 18 19 20 16 H 0.000000 17 H 1.815775 0.000000 18 H 1.816060 1.804191 0.000000 19 C 5.795398 4.085553 5.634772 0.000000 20 H 5.663874 4.110452 5.773649 1.094818 0.000000 21 H 6.809418 5.105019 6.634928 1.095949 1.814945 22 H 5.784695 4.001189 5.317800 1.094555 1.814456 21 22 21 H 0.000000 22 H 1.803371 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785520 0.6223201 0.4697768 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4537063318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000159 -0.000082 Rot= 1.000000 -0.000007 -0.000021 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221849610747 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.15D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.93D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.23D-07 Max=9.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.67D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.34D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071242 0.000181829 0.000221049 2 6 -0.000179571 -0.000637926 0.000325759 3 6 0.000145995 -0.000226550 -0.000182488 4 6 0.000118934 -0.000065963 0.000060198 5 1 -0.000001967 0.000039155 0.000032737 6 1 -0.000032489 -0.000083747 0.000100592 7 1 0.000037036 0.000003670 -0.000083140 8 1 0.000020236 -0.000002823 0.000005743 9 6 -0.000411265 0.000075511 0.000176970 10 6 0.000125344 -0.000191793 -0.000025900 11 8 -0.001395467 -0.000190568 0.000323554 12 8 0.000060273 0.000395987 -0.000151555 13 8 0.000206076 0.000345223 -0.000702373 14 8 0.000591006 -0.000340267 0.000364316 15 6 -0.000347619 0.000171908 -0.000243903 16 1 -0.000026032 0.000032503 -0.000032545 17 1 -0.000033444 -0.000005111 -0.000004726 18 1 -0.000048451 0.000010891 -0.000031560 19 6 0.000976422 0.000362461 -0.000101729 20 1 0.000099015 0.000036098 -0.000008890 21 1 0.000042974 0.000063529 -0.000031578 22 1 0.000124233 0.000025984 -0.000010529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395467 RMS 0.000299506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.009858997 at pt 36 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 17.53003 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323675 1.274074 -0.168793 2 6 0 0.670500 0.825196 -0.560473 3 6 0 0.050450 1.882558 -0.023566 4 6 0 -1.355456 2.179710 -0.346335 5 1 0 -3.373953 1.456649 -0.402946 6 1 0 0.199714 0.184754 -1.318901 7 1 0 0.529109 2.543413 0.709753 8 1 0 -1.561456 3.185428 -0.724993 9 6 0 -2.031840 -0.069410 0.398627 10 6 0 1.996175 0.366865 -0.104060 11 8 0 -1.712946 -0.363898 1.525109 12 8 0 -2.174580 -1.014265 -0.593928 13 8 0 2.855087 0.927860 0.532873 14 8 0 2.120220 -0.948479 -0.513098 15 6 0 -1.830218 -2.382721 -0.239151 16 1 0 -2.298525 -2.965378 -1.038801 17 1 0 -0.738768 -2.473760 -0.249858 18 1 0 -2.233843 -2.638798 0.746448 19 6 0 3.280014 -1.682589 -0.044973 20 1 0 3.356812 -2.506400 -0.761947 21 1 0 4.173023 -1.047318 -0.055612 22 1 0 3.068774 -2.040098 0.967746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052865 0.000000 3 C 2.455160 1.338188 0.000000 4 C 1.337589 2.446439 1.472770 0.000000 5 H 1.091442 4.096480 3.471579 2.144844 0.000000 6 H 2.979406 1.098644 2.140727 2.710035 3.902279 7 H 3.243677 2.141433 1.097088 2.190705 4.201554 8 H 2.131574 3.252597 2.188084 1.094205 2.525379 9 C 1.487308 3.003803 2.885196 2.463941 2.184638 10 C 4.414558 1.475058 2.467722 3.818185 5.487735 11 O 2.434183 3.382959 3.248772 3.178057 3.129015 12 O 2.332267 3.388099 3.696979 3.306622 2.753250 13 O 5.237535 2.445070 3.014476 4.479823 6.321101 14 O 4.980611 2.291256 3.540954 4.679070 5.998559 15 C 3.690610 4.080143 4.666475 4.588318 4.141341 16 H 4.327875 4.838632 5.481867 5.276441 4.595126 17 H 4.069983 3.600781 4.433010 4.695146 4.734527 18 H 4.019491 4.705581 5.123823 5.018342 4.403821 19 C 6.337075 3.655720 4.810490 6.041172 7.366019 20 H 6.849216 4.284437 5.544384 6.658666 7.819069 21 H 6.899910 4.003606 5.057748 6.407988 7.959104 22 H 6.430705 4.036964 5.047793 6.253591 7.457531 6 7 8 9 10 6 H 0.000000 7 H 3.128452 0.000000 8 H 3.529658 2.615558 0.000000 9 C 2.827425 3.671798 3.475306 0.000000 10 C 2.176299 2.748078 4.581113 4.082638 0.000000 11 O 3.470977 3.760861 4.205190 1.207219 4.116526 12 O 2.756901 4.654739 4.246236 1.377785 4.420711 13 O 3.321488 2.837511 5.117098 4.989452 1.207530 14 O 2.371050 4.027444 5.539749 4.340922 1.383051 15 C 3.446507 5.543793 5.595762 2.408074 4.713784 16 H 4.030259 6.434263 6.202754 3.244064 5.515617 17 H 3.015178 5.263116 5.738377 2.805970 3.945925 18 H 4.261491 5.872866 6.044737 2.600680 5.258367 19 C 3.820748 5.098645 6.899264 5.569104 2.419090 20 H 4.185663 5.971802 7.522475 6.026892 3.246506 21 H 4.347538 5.172740 7.158803 6.297854 2.596330 22 H 4.290714 5.246430 7.184046 5.497615 2.844769 11 12 13 14 15 11 O 0.000000 12 O 2.264156 0.000000 13 O 4.849753 5.508092 0.000000 14 O 4.380546 4.296064 2.270404 0.000000 15 C 2.683656 1.455033 5.788614 4.211657 0.000000 16 H 3.699221 2.005023 6.647344 4.885647 1.094642 17 H 2.924218 2.076069 5.009939 3.251091 1.095293 18 H 2.460247 2.106947 6.218028 4.837509 1.095396 19 C 5.397570 5.522735 2.707197 1.450235 5.161624 20 H 5.960150 5.731578 3.704380 2.004546 5.214777 21 H 6.132730 6.370474 2.446344 2.105485 6.152714 22 H 5.097563 5.566320 3.007251 2.069852 5.057085 16 17 18 19 20 16 H 0.000000 17 H 1.815753 0.000000 18 H 1.816026 1.804192 0.000000 19 C 5.809762 4.101041 5.651840 0.000000 20 H 5.680682 4.127600 5.792081 1.094812 0.000000 21 H 6.821037 5.118414 6.650116 1.095969 1.814947 22 H 5.804331 4.020945 5.340895 1.094548 1.814453 21 22 21 H 0.000000 22 H 1.803397 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2803669 0.6203002 0.4688083 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3448625217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000159 -0.000084 Rot= 1.000000 -0.000007 -0.000021 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221970166246 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.33D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.29D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.92D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.20D-07 Max=9.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.67D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.34D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067721 0.000176611 0.000213522 2 6 -0.000169467 -0.000618742 0.000322078 3 6 0.000143230 -0.000225058 -0.000175817 4 6 0.000118287 -0.000067143 0.000057728 5 1 -0.000001541 0.000038265 0.000031531 6 1 -0.000030493 -0.000080501 0.000098482 7 1 0.000035691 0.000002388 -0.000080886 8 1 0.000020098 -0.000003042 0.000005369 9 6 -0.000404684 0.000073318 0.000173709 10 6 0.000124948 -0.000186441 -0.000023731 11 8 -0.001385325 -0.000183592 0.000313197 12 8 0.000072154 0.000385631 -0.000143981 13 8 0.000201775 0.000333176 -0.000688258 14 8 0.000577252 -0.000329339 0.000356731 15 6 -0.000336968 0.000167526 -0.000232239 16 1 -0.000024333 0.000031816 -0.000031624 17 1 -0.000032782 -0.000005240 -0.000003004 18 1 -0.000048089 0.000010887 -0.000031007 19 6 0.000949456 0.000356314 -0.000108655 20 1 0.000095356 0.000035105 -0.000009297 21 1 0.000041322 0.000061533 -0.000032592 22 1 0.000121835 0.000026526 -0.000011255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385325 RMS 0.000293725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.009974652 at pt 36 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 17.70534 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324473 1.276069 -0.166405 2 6 0 0.668707 0.818052 -0.556867 3 6 0 0.051924 1.880146 -0.025493 4 6 0 -1.354082 2.178968 -0.345715 5 1 0 -3.374629 1.461901 -0.398786 6 1 0 0.194204 0.171831 -1.308059 7 1 0 0.534852 2.545677 0.700870 8 1 0 -1.558692 3.185102 -0.724297 9 6 0 -2.036522 -0.068473 0.400347 10 6 0 1.997461 0.364665 -0.104423 11 8 0 -1.724752 -0.365514 1.528086 12 8 0 -2.173939 -1.011009 -0.595258 13 8 0 2.857032 0.930826 0.527168 14 8 0 2.124988 -0.951257 -0.510146 15 6 0 -1.834026 -2.380839 -0.241734 16 1 0 -2.301923 -2.961204 -1.043300 17 1 0 -0.742790 -2.474517 -0.250129 18 1 0 -2.240495 -2.637518 0.742557 19 6 0 3.290813 -1.678623 -0.046259 20 1 0 3.369766 -2.502110 -0.763364 21 1 0 4.180161 -1.038266 -0.060187 22 1 0 3.085189 -2.037129 0.967255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053091 0.000000 3 C 2.456018 1.338217 0.000000 4 C 1.337549 2.447110 1.472646 0.000000 5 H 1.091496 4.097328 3.472109 2.144671 0.000000 6 H 2.977659 1.098656 2.140926 2.711438 3.902260 7 H 3.246507 2.141146 1.097157 2.190407 4.203315 8 H 2.131213 3.254575 2.187537 1.094301 2.524482 9 C 1.487252 3.003406 2.887917 2.464412 2.184306 10 C 4.417421 1.475077 2.467393 3.818737 5.490895 11 O 2.434287 3.387699 3.257787 3.181652 3.126399 12 O 2.331802 3.380469 3.692949 3.303087 2.756001 13 O 5.239106 2.444713 3.012520 4.478087 6.322424 14 O 4.987669 2.292028 3.542503 4.682870 6.006790 15 C 3.690418 4.073805 4.664714 4.586174 4.143039 16 H 4.327116 4.831567 5.478613 5.273177 4.596733 17 H 4.071317 3.595472 4.432282 4.694436 4.737516 18 H 4.018635 4.700311 5.123902 5.016832 4.403880 19 C 6.346343 3.656440 4.812034 6.045306 7.376672 20 H 6.859690 4.285071 5.545872 6.663456 7.831549 21 H 6.904903 4.002864 5.055756 6.407804 7.964944 22 H 6.444137 4.039109 5.052850 6.261508 7.472519 6 7 8 9 10 6 H 0.000000 7 H 3.128415 0.000000 8 H 3.534575 2.612066 0.000000 9 C 2.820024 3.679138 3.475471 0.000000 10 C 2.176617 2.746731 4.580974 4.088449 0.000000 11 O 3.466244 3.776920 4.208048 1.207156 4.129542 12 O 2.741404 4.654837 4.242938 1.377855 4.419725 13 O 3.321865 2.833803 5.113369 4.996154 1.207604 14 O 2.371902 4.027858 5.542997 4.350456 1.382941 15 C 3.430290 5.547129 5.593601 2.408382 4.715605 16 H 4.014556 6.435461 6.199293 3.243832 5.516121 17 H 3.000055 5.266793 5.737753 2.808185 3.948564 18 H 4.245613 5.879608 6.043130 2.599751 5.262200 19 C 3.821689 5.098846 6.901685 5.583237 2.418919 20 H 4.186985 5.971672 7.525662 6.041916 3.245893 21 H 4.348490 5.168378 7.156277 6.308702 2.595063 22 H 4.291195 5.251408 7.190179 5.516241 2.846096 11 12 13 14 15 11 O 0.000000 12 O 2.264292 0.000000 13 O 4.865705 5.508288 0.000000 14 O 4.395223 4.300185 2.270274 0.000000 15 C 2.684350 1.454976 5.793475 4.217765 0.000000 16 H 3.699021 2.005089 6.650495 4.890980 1.094651 17 H 2.928172 2.075851 5.015901 3.257619 1.095282 18 H 2.458668 2.107062 6.226095 4.844604 1.095413 19 C 5.418368 5.532686 2.706697 1.450310 5.176416 20 H 5.980794 5.743196 3.703162 2.004678 5.231276 21 H 6.151683 6.376647 2.443967 2.105651 6.164892 22 H 5.122926 5.581469 3.009067 2.069739 5.077250 16 17 18 19 20 16 H 0.000000 17 H 1.815732 0.000000 18 H 1.815993 1.804194 0.000000 19 C 5.823899 4.116426 5.668957 0.000000 20 H 5.697121 4.144549 5.810435 1.094807 0.000000 21 H 6.832394 5.131699 6.665345 1.095989 1.814948 22 H 5.823850 4.040638 5.364128 1.094540 1.814451 21 22 21 H 0.000000 22 H 1.803421 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2821899 0.6182908 0.4678426 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2364056700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000085 Rot= 1.000000 -0.000007 -0.000022 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222088163629 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.18D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.91D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.18D-07 Max=9.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.66D-07 Max=1.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.35D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064299 0.000171362 0.000206043 2 6 -0.000159192 -0.000599322 0.000317606 3 6 0.000140380 -0.000223485 -0.000168804 4 6 0.000117564 -0.000068298 0.000055446 5 1 -0.000001126 0.000037370 0.000030322 6 1 -0.000028509 -0.000077262 0.000096174 7 1 0.000034348 0.000001142 -0.000078475 8 1 0.000019958 -0.000003258 0.000005017 9 6 -0.000398134 0.000071053 0.000170473 10 6 0.000124687 -0.000180920 -0.000021857 11 8 -0.001374802 -0.000176615 0.000302653 12 8 0.000083420 0.000375108 -0.000136217 13 8 0.000197708 0.000321275 -0.000673912 14 8 0.000563634 -0.000318315 0.000348740 15 6 -0.000326309 0.000163057 -0.000220632 16 1 -0.000022632 0.000031115 -0.000030691 17 1 -0.000032136 -0.000005351 -0.000001309 18 1 -0.000047691 0.000010871 -0.000030472 19 6 0.000922369 0.000349853 -0.000115012 20 1 0.000091722 0.000034063 -0.000009628 21 1 0.000039683 0.000059506 -0.000033522 22 1 0.000119356 0.000027049 -0.000011943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374802 RMS 0.000287906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.010084300 at pt 36 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 17.88065 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325249 1.278047 -0.164051 2 6 0 0.666991 0.810982 -0.553237 3 6 0 0.053401 1.877697 -0.027380 4 6 0 -1.352684 2.178195 -0.345106 5 1 0 -3.375261 1.467147 -0.394702 6 1 0 0.188867 0.159103 -1.297226 7 1 0 0.540522 2.547784 0.692067 8 1 0 -1.555885 3.184740 -0.723633 9 6 0 -2.041232 -0.067539 0.402059 10 6 0 1.998773 0.362481 -0.104774 11 8 0 -1.736727 -0.367107 1.531046 12 8 0 -2.173187 -1.007773 -0.596553 13 8 0 2.858985 0.933754 0.521460 14 8 0 2.129743 -0.954001 -0.507201 15 6 0 -1.837794 -2.378968 -0.244239 16 1 0 -2.305167 -2.957037 -1.047779 17 1 0 -0.746784 -2.475306 -0.250171 18 1 0 -2.247250 -2.636226 0.738680 19 6 0 3.301536 -1.674647 -0.047647 20 1 0 3.382498 -2.497850 -0.764845 21 1 0 4.187227 -1.029291 -0.064995 22 1 0 3.101626 -2.034033 0.966690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053378 0.000000 3 C 2.456876 1.338245 0.000000 4 C 1.337509 2.447790 1.472524 0.000000 5 H 1.091551 4.098229 3.472636 2.144497 0.000000 6 H 2.976055 1.098667 2.141128 2.712867 3.902376 7 H 3.249279 2.140855 1.097227 2.190104 4.205021 8 H 2.130852 3.256522 2.186991 1.094397 2.523579 9 C 1.487195 3.003141 2.890649 2.464888 2.183969 10 C 4.420288 1.475099 2.467051 3.819273 5.494050 11 O 2.434388 3.392637 3.266864 3.185279 3.123746 12 O 2.331342 3.372885 3.688847 3.299522 2.758796 13 O 5.240683 2.444358 3.010574 4.476353 6.323740 14 O 4.994672 2.292799 3.544000 4.686600 6.014955 15 C 3.690231 4.067579 4.662922 4.584020 4.144761 16 H 4.326352 4.824548 5.475282 5.269875 4.598371 17 H 4.072668 3.590305 4.431542 4.693740 4.740539 18 H 4.017778 4.695220 5.123997 5.015326 4.403934 19 C 6.355522 3.657157 4.813516 6.049350 7.387214 20 H 6.869988 4.285688 5.547265 6.668098 7.843820 21 H 6.909846 4.002130 5.053762 6.407577 7.970704 22 H 6.457509 4.041254 5.057814 6.269334 7.487437 6 7 8 9 10 6 H 0.000000 7 H 3.128378 0.000000 8 H 3.539442 2.608609 0.000000 9 C 2.812877 3.686390 3.475638 0.000000 10 C 2.176940 2.745360 4.580800 4.094318 0.000000 11 O 3.461782 3.792933 4.210926 1.207094 4.142724 12 O 2.726140 4.654755 4.239620 1.377925 4.418676 13 O 3.322234 2.830101 5.109626 5.002896 1.207678 14 O 2.372792 4.028195 5.546158 4.360000 1.382832 15 C 3.414372 5.550309 5.591434 2.408691 4.717439 16 H 3.999095 6.436464 6.195799 3.243592 5.516553 17 H 2.985276 5.270332 5.737153 2.810398 3.951235 18 H 4.230064 5.886238 6.041522 2.598829 5.266153 19 C 3.822668 5.098950 6.903994 5.597338 2.418748 20 H 4.188330 5.971418 7.528689 6.056808 3.245286 21 H 4.349432 5.164016 7.153684 6.319557 2.593827 22 H 4.291774 5.256207 7.196193 5.534880 2.847384 11 12 13 14 15 11 O 0.000000 12 O 2.264427 0.000000 13 O 4.881811 5.508379 0.000000 14 O 4.410043 4.304194 2.270144 0.000000 15 C 2.685039 1.454919 5.798289 4.223864 0.000000 16 H 3.698811 2.005157 6.653513 4.896204 1.094659 17 H 2.932102 2.075634 5.021820 3.264176 1.095271 18 H 2.457108 2.107176 6.234226 4.851821 1.095429 19 C 5.439303 5.542437 2.706194 1.450386 5.191090 20 H 6.001471 5.754502 3.701966 2.004806 5.247534 21 H 6.170823 6.382623 2.441659 2.105814 6.176943 22 H 5.148476 5.596480 3.010790 2.069633 5.097372 16 17 18 19 20 16 H 0.000000 17 H 1.815710 0.000000 18 H 1.815959 1.804195 0.000000 19 C 5.837800 4.131702 5.686120 0.000000 20 H 5.713182 4.161295 5.828705 1.094802 0.000000 21 H 6.843482 5.144872 6.680616 1.096008 1.814950 22 H 5.843239 4.060263 5.387495 1.094533 1.814450 21 22 21 H 0.000000 22 H 1.803443 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2840209 0.6162914 0.4668792 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1282515006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000087 Rot= 1.000000 -0.000007 -0.000022 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222203583000 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.16D-07 Max=9.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.66D-07 Max=1.51D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.35D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060964 0.000166077 0.000198605 2 6 -0.000148789 -0.000579702 0.000312382 3 6 0.000137454 -0.000221795 -0.000161462 4 6 0.000116765 -0.000069412 0.000053362 5 1 -0.000000723 0.000036469 0.000029110 6 1 -0.000026545 -0.000074038 0.000093683 7 1 0.000033012 -0.000000059 -0.000075917 8 1 0.000019814 -0.000003468 0.000004688 9 6 -0.000391593 0.000068716 0.000167252 10 6 0.000124545 -0.000175241 -0.000020273 11 8 -0.001363843 -0.000169640 0.000291901 12 8 0.000094070 0.000364415 -0.000128280 13 8 0.000193862 0.000309526 -0.000659335 14 8 0.000550146 -0.000307201 0.000340338 15 6 -0.000315671 0.000158497 -0.000209077 16 1 -0.000020931 0.000030400 -0.000029744 17 1 -0.000031508 -0.000005448 0.000000359 18 1 -0.000047259 0.000010845 -0.000029953 19 6 0.000895187 0.000343085 -0.000120800 20 1 0.000088117 0.000032973 -0.000009882 21 1 0.000038056 0.000057451 -0.000034368 22 1 0.000116796 0.000027552 -0.000012589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363843 RMS 0.000282046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.010189223 at pt 36 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 18.05596 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326005 1.280009 -0.161734 2 6 0 0.665356 0.803988 -0.549589 3 6 0 0.054882 1.875209 -0.029223 4 6 0 -1.351264 2.177391 -0.344507 5 1 0 -3.375848 1.472385 -0.390696 6 1 0 0.183709 0.146580 -1.286422 7 1 0 0.546116 2.549727 0.683364 8 1 0 -1.553034 3.184342 -0.722999 9 6 0 -2.045973 -0.066607 0.403761 10 6 0 2.000115 0.360315 -0.105114 11 8 0 -1.748875 -0.368677 1.533990 12 8 0 -2.172325 -1.004561 -0.597811 13 8 0 2.860948 0.936644 0.515751 14 8 0 2.134485 -0.956707 -0.504264 15 6 0 -1.841521 -2.377109 -0.246663 16 1 0 -2.308252 -2.952880 -1.052236 17 1 0 -0.750752 -2.476128 -0.249976 18 1 0 -2.254111 -2.634923 0.734817 19 6 0 3.312179 -1.670662 -0.049136 20 1 0 3.395006 -2.493629 -0.766384 21 1 0 4.194221 -1.020400 -0.070036 22 1 0 3.118078 -2.030806 0.966051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.053729 0.000000 3 C 2.457732 1.338272 0.000000 4 C 1.337468 2.448479 1.472401 0.000000 5 H 1.091606 4.099187 3.473160 2.144320 0.000000 6 H 2.974600 1.098677 2.141332 2.714321 3.902632 7 H 3.251992 2.140560 1.097299 2.189795 4.206670 8 H 2.130489 3.258437 2.186447 1.094494 2.522671 9 C 1.487137 3.003017 2.893392 2.465371 2.183627 10 C 4.423161 1.475122 2.466696 3.819792 5.497202 11 O 2.434486 3.397787 3.276004 3.188936 3.121053 12 O 2.330888 3.365354 3.684674 3.295926 2.761635 13 O 5.242267 2.444008 3.008639 4.474621 6.325053 14 O 5.001620 2.293566 3.545443 4.690261 6.023053 15 C 3.690047 4.061474 4.661098 4.581855 4.146506 16 H 4.325582 4.817577 5.471874 5.266535 4.600040 17 H 4.074036 3.585287 4.430791 4.693058 4.743595 18 H 4.016922 4.690319 5.124109 5.013825 4.403982 19 C 6.364609 3.657871 4.814933 6.053302 7.397643 20 H 6.880109 4.286288 5.548565 6.672592 7.855881 21 H 6.914740 4.001406 5.051766 6.407309 7.976387 22 H 6.470814 4.043398 5.062676 6.277062 7.502279 6 7 8 9 10 6 H 0.000000 7 H 3.128340 0.000000 8 H 3.544251 2.605192 0.000000 9 C 2.806002 3.693549 3.475808 0.000000 10 C 2.177269 2.743963 4.580587 4.100249 0.000000 11 O 3.457614 3.808888 4.213822 1.207033 4.156082 12 O 2.711127 4.654492 4.236283 1.377995 4.417566 13 O 3.322595 2.826408 5.105868 5.009684 1.207751 14 O 2.373719 4.028457 5.549228 4.369556 1.382724 15 C 3.398774 5.553330 5.589262 2.408998 4.719289 16 H 3.983888 6.437267 6.192272 3.243346 5.516913 17 H 2.970864 5.273728 5.736577 2.812608 3.953942 18 H 4.214870 5.892751 6.039915 2.597916 5.270234 19 C 3.823685 5.098956 6.906189 5.611408 2.418577 20 H 4.189698 5.971045 7.531556 6.071567 3.244687 21 H 4.350361 5.159660 7.151025 6.330421 2.592626 22 H 4.292454 5.260816 7.202079 5.553528 2.848631 11 12 13 14 15 11 O 0.000000 12 O 2.264560 0.000000 13 O 4.898076 5.508370 0.000000 14 O 4.425014 4.308092 2.270013 0.000000 15 C 2.685722 1.454862 5.803056 4.229956 0.000000 16 H 3.698590 2.005224 6.656396 4.901315 1.094668 17 H 2.936006 2.075420 5.027696 3.270763 1.095260 18 H 2.455567 2.107289 6.242428 4.859167 1.095446 19 C 5.460377 5.551984 2.705689 1.450460 5.205642 20 H 6.022180 5.765493 3.700792 2.004930 5.263545 21 H 6.190156 6.388404 2.439423 2.105973 6.188864 22 H 5.174211 5.611346 3.012415 2.069534 5.117443 16 17 18 19 20 16 H 0.000000 17 H 1.815687 0.000000 18 H 1.815926 1.804196 0.000000 19 C 5.851456 4.146869 5.703329 0.000000 20 H 5.728854 4.177833 5.846887 1.094797 0.000000 21 H 6.854294 5.157934 6.695929 1.096027 1.814951 22 H 5.862488 4.079813 5.410992 1.094525 1.814449 21 22 21 H 0.000000 22 H 1.803464 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2858595 0.6143014 0.4659179 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0203158806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000088 Rot= 1.000000 -0.000007 -0.000023 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222316405730 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.38D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=4.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.89D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.14D-07 Max=9.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.66D-07 Max=1.52D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.36D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057707 0.000160758 0.000191209 2 6 -0.000138303 -0.000559926 0.000306452 3 6 0.000134460 -0.000219952 -0.000153807 4 6 0.000115888 -0.000070465 0.000051477 5 1 -0.000000332 0.000035561 0.000027896 6 1 -0.000024608 -0.000070839 0.000091024 7 1 0.000031685 -0.000001206 -0.000073224 8 1 0.000019665 -0.000003672 0.000004384 9 6 -0.000385035 0.000066305 0.000164037 10 6 0.000124496 -0.000169417 -0.000018963 11 8 -0.001352391 -0.000162669 0.000280927 12 8 0.000104096 0.000353552 -0.000120192 13 8 0.000190225 0.000297936 -0.000644528 14 8 0.000536785 -0.000296005 0.000331522 15 6 -0.000305080 0.000153837 -0.000197572 16 1 -0.000019234 0.000029669 -0.000028782 17 1 -0.000030902 -0.000005529 0.000001998 18 1 -0.000046793 0.000010811 -0.000029452 19 6 0.000867936 0.000336015 -0.000126020 20 1 0.000084546 0.000031837 -0.000010060 21 1 0.000036445 0.000055368 -0.000035130 22 1 0.000114159 0.000028031 -0.000013195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352391 RMS 0.000276147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.010291358 at pt 36 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 18.23128 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326739 1.281953 -0.159454 2 6 0 0.663805 0.797076 -0.545930 3 6 0 0.056367 1.872681 -0.031015 4 6 0 -1.349820 2.176557 -0.343914 5 1 0 -3.376390 1.477617 -0.386773 6 1 0 0.178739 0.134273 -1.275665 7 1 0 0.551628 2.551502 0.674779 8 1 0 -1.550139 3.183906 -0.722393 9 6 0 -2.050746 -0.065677 0.405455 10 6 0 2.001488 0.358170 -0.105447 11 8 0 -1.761202 -0.370224 1.536914 12 8 0 -2.171353 -1.001374 -0.599029 13 8 0 2.862924 0.939498 0.510042 14 8 0 2.139217 -0.959376 -0.501341 15 6 0 -1.845208 -2.375263 -0.249004 16 1 0 -2.311171 -2.948735 -1.056672 17 1 0 -0.754693 -2.476982 -0.249539 18 1 0 -2.261080 -2.633609 0.730968 19 6 0 3.322741 -1.666671 -0.050723 20 1 0 3.407284 -2.489454 -0.767974 21 1 0 4.201144 -1.011598 -0.075310 22 1 0 3.134536 -2.027445 0.965342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054149 0.000000 3 C 2.458587 1.338299 0.000000 4 C 1.337428 2.449176 1.472279 0.000000 5 H 1.091662 4.100201 3.473681 2.144142 0.000000 6 H 2.973300 1.098686 2.141539 2.715800 3.903030 7 H 3.254642 2.140263 1.097372 2.189480 4.208260 8 H 2.130126 3.260314 2.185904 1.094590 2.521757 9 C 1.487078 3.003043 2.896147 2.465860 2.183280 10 C 4.426041 1.475147 2.466329 3.820296 5.500353 11 O 2.434581 3.403159 3.285206 3.192623 3.118320 12 O 2.330440 3.357881 3.680431 3.292301 2.764519 13 O 5.243863 2.443662 3.006715 4.472892 6.326365 14 O 5.008513 2.294330 3.546832 4.693850 6.031085 15 C 3.689867 4.055496 4.659242 4.579682 4.148275 16 H 4.324807 4.810659 5.468387 5.263158 4.601743 17 H 4.075418 3.580425 4.430027 4.692388 4.746681 18 H 4.016066 4.685619 5.124239 5.012331 4.404025 19 C 6.373604 3.658582 4.816285 6.057160 7.407958 20 H 6.890053 4.286871 5.549773 6.676939 7.867732 21 H 6.919589 4.000694 5.049773 6.407002 7.981994 22 H 6.484042 4.045538 5.067429 6.284682 7.517037 6 7 8 9 10 6 H 0.000000 7 H 3.128302 0.000000 8 H 3.548998 2.601816 0.000000 9 C 2.799419 3.700610 3.475981 0.000000 10 C 2.177603 2.742545 4.580334 4.106248 0.000000 11 O 3.453764 3.824780 4.216735 1.206973 4.169622 12 O 2.696380 4.654046 4.232930 1.378065 4.416400 13 O 3.322948 2.822727 5.102096 5.016520 1.207824 14 O 2.374683 4.028642 5.552206 4.379129 1.382617 15 C 3.383514 5.556187 5.587086 2.409305 4.721159 16 H 3.968948 6.437868 6.188715 3.243093 5.517199 17 H 2.956837 5.276977 5.736025 2.814811 3.956689 18 H 4.200055 5.899141 6.038310 2.597013 5.274450 19 C 3.824740 5.098863 6.908270 5.625446 2.418406 20 H 4.191086 5.970557 7.534264 6.086191 3.244098 21 H 4.351278 5.155316 7.148302 6.341296 2.591459 22 H 4.293236 5.265225 7.207830 5.572178 2.849833 11 12 13 14 15 11 O 0.000000 12 O 2.264691 0.000000 13 O 4.914507 5.508263 0.000000 14 O 4.440141 4.311881 2.269883 0.000000 15 C 2.686399 1.454806 5.807779 4.236042 0.000000 16 H 3.698360 2.005293 6.659144 4.906312 1.094677 17 H 2.939882 2.075208 5.033532 3.277384 1.095249 18 H 2.454046 2.107400 6.250705 4.866647 1.095462 19 C 5.481591 5.561324 2.705181 1.450535 5.220068 20 H 6.042921 5.776168 3.699644 2.005051 5.279303 21 H 6.209685 6.393989 2.437262 2.106127 6.200655 22 H 5.200128 5.626059 3.013938 2.069442 5.137457 16 17 18 19 20 16 H 0.000000 17 H 1.815665 0.000000 18 H 1.815893 1.804197 0.000000 19 C 5.864860 4.161923 5.720583 0.000000 20 H 5.744128 4.194160 5.864977 1.094792 0.000000 21 H 6.864824 5.170882 6.711284 1.096046 1.814953 22 H 5.881585 4.099283 5.434615 1.094517 1.814450 21 22 21 H 0.000000 22 H 1.803483 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2877055 0.6123202 0.4649581 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9125159659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000158 -0.000089 Rot= 1.000000 -0.000007 -0.000023 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222426614917 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.40D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.23D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.88D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.11D-07 Max=9.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.66D-07 Max=1.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.36D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054522 0.000155405 0.000183852 2 6 -0.000127785 -0.000540034 0.000299863 3 6 0.000131407 -0.000217924 -0.000145865 4 6 0.000114930 -0.000071440 0.000049800 5 1 0.000000047 0.000034644 0.000026678 6 1 -0.000022709 -0.000067675 0.000088214 7 1 0.000030373 -0.000002292 -0.000070409 8 1 0.000019508 -0.000003866 0.000004106 9 6 -0.000378447 0.000063822 0.000160820 10 6 0.000124522 -0.000163460 -0.000017918 11 8 -0.001340386 -0.000155704 0.000269714 12 8 0.000113500 0.000342524 -0.000111974 13 8 0.000186782 0.000286510 -0.000629496 14 8 0.000523541 -0.000284739 0.000322298 15 6 -0.000294560 0.000149075 -0.000186116 16 1 -0.000017544 0.000028922 -0.000027803 17 1 -0.000030321 -0.000005598 0.000003609 18 1 -0.000046294 0.000010769 -0.000028968 19 6 0.000840646 0.000328654 -0.000130674 20 1 0.000081014 0.000030660 -0.000010163 21 1 0.000034849 0.000053261 -0.000035808 22 1 0.000111450 0.000028485 -0.000013760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340386 RMS 0.000270208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.010392963 at pt 36 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 18.40659 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327452 1.283878 -0.157212 2 6 0 0.662344 0.790251 -0.542267 3 6 0 0.057855 1.870113 -0.032751 4 6 0 -1.348351 2.175690 -0.343326 5 1 0 -3.376887 1.482839 -0.382936 6 1 0 0.173962 0.122192 -1.264975 7 1 0 0.557055 2.553104 0.666329 8 1 0 -1.547197 3.183434 -0.721813 9 6 0 -2.055554 -0.064751 0.407137 10 6 0 2.002897 0.356049 -0.105776 11 8 0 -1.773713 -0.371746 1.539816 12 8 0 -2.170271 -0.998215 -0.600204 13 8 0 2.864914 0.942313 0.504333 14 8 0 2.143939 -0.962003 -0.498435 15 6 0 -1.848853 -2.373433 -0.251259 16 1 0 -2.313920 -2.944604 -1.061083 17 1 0 -0.758609 -2.477870 -0.248850 18 1 0 -2.268160 -2.632287 0.727132 19 6 0 3.333218 -1.662676 -0.052406 20 1 0 3.419328 -2.485335 -0.769607 21 1 0 4.207994 -1.002893 -0.080815 22 1 0 3.150994 -2.023946 0.964564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.054638 0.000000 3 C 2.459441 1.338325 0.000000 4 C 1.337387 2.449880 1.472158 0.000000 5 H 1.091719 4.101274 3.474200 2.143961 0.000000 6 H 2.972158 1.098693 2.141748 2.717301 3.903573 7 H 3.257228 2.139963 1.097447 2.189159 4.209789 8 H 2.129762 3.262151 2.185363 1.094687 2.520838 9 C 1.487017 3.003226 2.898914 2.466355 2.182928 10 C 4.428931 1.475174 2.465950 3.820783 5.503503 11 O 2.434671 3.408765 3.294471 3.196340 3.115547 12 O 2.329999 3.350474 3.676120 3.288649 2.767446 13 O 5.245471 2.443319 3.004805 4.471168 6.327677 14 O 5.015351 2.295091 3.548167 4.697368 6.039049 15 C 3.689692 4.049654 4.657356 4.577499 4.150068 16 H 4.324029 4.803796 5.464822 5.259744 4.603481 17 H 4.076814 3.575726 4.429251 4.691731 4.749798 18 H 4.015212 4.681131 5.124390 5.010845 4.404065 19 C 6.382503 3.659288 4.817571 6.060922 7.418155 20 H 6.899817 4.287437 5.550891 6.681140 7.879370 21 H 6.924393 3.999993 5.047784 6.406659 7.987526 22 H 6.497188 4.047669 5.072064 6.292187 7.531701 6 7 8 9 10 6 H 0.000000 7 H 3.128263 0.000000 8 H 3.553676 2.598486 0.000000 9 C 2.793143 3.707570 3.476156 0.000000 10 C 2.177943 2.741105 4.580040 4.112320 0.000000 11 O 3.450256 3.840600 4.219666 1.206914 4.183353 12 O 2.681913 4.653416 4.229562 1.378133 4.415181 13 O 3.323293 2.819060 5.098311 5.023409 1.207896 14 O 2.375684 4.028754 5.555090 4.388720 1.382511 15 C 3.368612 5.558879 5.584907 2.409611 4.723051 16 H 3.954284 6.438264 6.185128 3.242834 5.517411 17 H 2.943215 5.280078 5.735497 2.817007 3.959479 18 H 4.185642 5.905405 6.036707 2.596119 5.278807 19 C 3.825830 5.098673 6.910234 5.639451 2.418234 20 H 4.192492 5.969957 7.536816 6.100680 3.243519 21 H 4.352180 5.150990 7.145518 6.352185 2.590328 22 H 4.294120 5.269426 7.213436 5.590824 2.850987 11 12 13 14 15 11 O 0.000000 12 O 2.264820 0.000000 13 O 4.931109 5.508061 0.000000 14 O 4.455431 4.315562 2.269751 0.000000 15 C 2.687070 1.454750 5.812460 4.242124 0.000000 16 H 3.698121 2.005361 6.661754 4.911189 1.094686 17 H 2.943726 2.074998 5.039330 3.284041 1.095238 18 H 2.452545 2.107509 6.259061 4.874267 1.095478 19 C 5.502946 5.570456 2.704670 1.450610 5.234365 20 H 6.063693 5.786523 3.698523 2.005166 5.294803 21 H 6.229415 6.399379 2.435178 2.106277 6.212313 22 H 5.226224 5.640610 3.015352 2.069359 5.157406 16 17 18 19 20 16 H 0.000000 17 H 1.815642 0.000000 18 H 1.815860 1.804198 0.000000 19 C 5.878004 4.176862 5.737879 0.000000 20 H 5.758994 4.210273 5.882970 1.094787 0.000000 21 H 6.875066 5.183718 6.726684 1.096063 1.814956 22 H 5.900520 4.118666 5.458359 1.094508 1.814450 21 22 21 H 0.000000 22 H 1.803501 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2895585 0.6103474 0.4639996 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8047716650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000157 -0.000090 Rot= 1.000000 -0.000007 -0.000023 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222534195691 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.87D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.09D-07 Max=9.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.65D-07 Max=1.54D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.36D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051404 0.000150024 0.000176539 2 6 -0.000117286 -0.000520074 0.000292676 3 6 0.000128304 -0.000215682 -0.000137664 4 6 0.000113893 -0.000072318 0.000048327 5 1 0.000000416 0.000033718 0.000025459 6 1 -0.000020854 -0.000064554 0.000085272 7 1 0.000029079 -0.000003309 -0.000067488 8 1 0.000019343 -0.000004051 0.000003856 9 6 -0.000371804 0.000061262 0.000157589 10 6 0.000124597 -0.000157391 -0.000017123 11 8 -0.001327770 -0.000148749 0.000258257 12 8 0.000122281 0.000331343 -0.000103647 13 8 0.000183514 0.000275258 -0.000614243 14 8 0.000510405 -0.000273418 0.000312673 15 6 -0.000284132 0.000144212 -0.000174717 16 1 -0.000015866 0.000028162 -0.000026804 17 1 -0.000029770 -0.000005655 0.000005189 18 1 -0.000045763 0.000010720 -0.000028503 19 6 0.000813351 0.000321014 -0.000134769 20 1 0.000077524 0.000029446 -0.000010192 21 1 0.000033270 0.000051131 -0.000036402 22 1 0.000108671 0.000028911 -0.000014284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327770 RMS 0.000264232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.010503491 at pt 71 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 18.58190 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328144 1.285784 -0.155010 2 6 0 0.660974 0.783518 -0.538606 3 6 0 0.059347 1.867505 -0.034425 4 6 0 -1.346859 2.174791 -0.342740 5 1 0 -3.377338 1.488052 -0.379189 6 1 0 0.169383 0.110345 -1.254370 7 1 0 0.562393 2.554529 0.658034 8 1 0 -1.544207 3.182924 -0.721255 9 6 0 -2.060398 -0.063830 0.408809 10 6 0 2.004342 0.353953 -0.106102 11 8 0 -1.786413 -0.373243 1.542695 12 8 0 -2.169080 -0.995086 -0.601334 13 8 0 2.866921 0.945092 0.498627 14 8 0 2.148652 -0.964588 -0.495550 15 6 0 -1.852457 -2.371620 -0.253424 16 1 0 -2.316492 -2.940491 -1.065468 17 1 0 -0.762500 -2.478791 -0.247903 18 1 0 -2.275354 -2.630957 0.723310 19 6 0 3.343607 -1.658681 -0.054184 20 1 0 3.431135 -2.481280 -0.771275 21 1 0 4.214772 -0.994290 -0.086551 22 1 0 3.167442 -2.020304 0.963719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055199 0.000000 3 C 2.460295 1.338350 0.000000 4 C 1.337347 2.450591 1.472038 0.000000 5 H 1.091777 4.102407 3.474715 2.143778 0.000000 6 H 2.971176 1.098700 2.141958 2.718822 3.904260 7 H 3.259748 2.139660 1.097523 2.188833 4.211256 8 H 2.129397 3.263945 2.184822 1.094784 2.519913 9 C 1.486955 3.003574 2.901694 2.466858 2.182569 10 C 4.431832 1.475203 2.465559 3.821255 5.506654 11 O 2.434757 3.414617 3.303799 3.200086 3.112732 12 O 2.329565 3.343138 3.671744 3.284972 2.770418 13 O 5.247095 2.442982 3.002909 4.469451 6.328991 14 O 5.022135 2.295847 3.549449 4.700813 6.046946 15 C 3.689521 4.043953 4.655442 4.575310 4.151885 16 H 4.323247 4.796991 5.461180 5.256294 4.605255 17 H 4.078221 3.571196 4.428464 4.691086 4.752942 18 H 4.014360 4.676867 5.124563 5.009369 4.404102 19 C 6.391306 3.659989 4.818791 6.064589 7.428233 20 H 6.909402 4.287987 5.551921 6.685197 7.890794 21 H 6.929154 3.999305 5.045805 6.406282 7.992984 22 H 6.510241 4.049788 5.076575 6.299569 7.546265 6 7 8 9 10 6 H 0.000000 7 H 3.128223 0.000000 8 H 3.558278 2.595204 0.000000 9 C 2.787190 3.714424 3.476335 0.000000 10 C 2.178287 2.739645 4.579704 4.118469 0.000000 11 O 3.447110 3.856341 4.222613 1.206856 4.197281 12 O 2.667741 4.652604 4.226182 1.378202 4.413911 13 O 3.323629 2.815413 5.094512 5.030354 1.207967 14 O 2.376719 4.028792 5.557878 4.398334 1.382406 15 C 3.354084 5.561403 5.582727 2.409915 4.724971 16 H 3.939906 6.438453 6.181514 3.242569 5.517549 17 H 2.930018 5.283026 5.734992 2.819192 3.962317 18 H 4.171653 5.911542 6.035110 2.595237 5.283314 19 C 3.826956 5.098387 6.912080 5.653422 2.418062 20 H 4.193915 5.969253 7.539213 6.115030 3.242952 21 H 4.353067 5.146688 7.142675 6.363089 2.589236 22 H 4.295106 5.273407 7.218889 5.609459 2.852090 11 12 13 14 15 11 O 0.000000 12 O 2.264947 0.000000 13 O 4.947888 5.507768 0.000000 14 O 4.470892 4.319136 2.269620 0.000000 15 C 2.687734 1.454695 5.817103 4.248204 0.000000 16 H 3.697872 2.005430 6.664226 4.915944 1.094695 17 H 2.947536 2.074791 5.045094 3.290736 1.095227 18 H 2.451066 2.107617 6.267503 4.882032 1.095494 19 C 5.524443 5.579377 2.704157 1.450684 5.248529 20 H 6.084495 5.796555 3.697433 2.005278 5.310041 21 H 6.249349 6.404574 2.433175 2.106422 6.223838 22 H 5.252495 5.654992 3.016653 2.069284 5.177282 16 17 18 19 20 16 H 0.000000 17 H 1.815619 0.000000 18 H 1.815828 1.804199 0.000000 19 C 5.890878 4.191684 5.755218 0.000000 20 H 5.773442 4.226168 5.900864 1.094783 0.000000 21 H 6.885012 5.196442 6.742128 1.096081 1.814958 22 H 5.919280 4.137956 5.482219 1.094500 1.814452 21 22 21 H 0.000000 22 H 1.803516 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2914181 0.6083826 0.4630419 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6970065733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000256 0.000157 -0.000091 Rot= 1.000000 -0.000007 -0.000024 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222639135621 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.44D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=4.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.86D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.06D-07 Max=9.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.65D-07 Max=1.54D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.37D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048347 0.000144624 0.000169272 2 6 -0.000106850 -0.000500104 0.000284954 3 6 0.000125159 -0.000213195 -0.000129240 4 6 0.000112772 -0.000073086 0.000047060 5 1 0.000000772 0.000032785 0.000024241 6 1 -0.000019048 -0.000061481 0.000082218 7 1 0.000027806 -0.000004254 -0.000064483 8 1 0.000019167 -0.000004225 0.000003633 9 6 -0.000365091 0.000058636 0.000154334 10 6 0.000124673 -0.000151248 -0.000016571 11 8 -0.001314484 -0.000141810 0.000246554 12 8 0.000130447 0.000320014 -0.000095236 13 8 0.000180413 0.000264193 -0.000598770 14 8 0.000497372 -0.000262050 0.000302664 15 6 -0.000273815 0.000139251 -0.000163383 16 1 -0.000014200 0.000027386 -0.000025785 17 1 -0.000029252 -0.000005702 0.000006736 18 1 -0.000045199 0.000010667 -0.000028058 19 6 0.000786084 0.000313109 -0.000138314 20 1 0.000074083 0.000028199 -0.000010147 21 1 0.000031710 0.000048982 -0.000036914 22 1 0.000105829 0.000029308 -0.000014767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314484 RMS 0.000258221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.010612857 at pt 71 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 18.75721 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328814 1.287669 -0.152848 2 6 0 0.659699 0.776880 -0.534953 3 6 0 0.060843 1.864858 -0.036033 4 6 0 -1.345341 2.173859 -0.342154 5 1 0 -3.377741 1.493255 -0.375537 6 1 0 0.165009 0.098739 -1.243867 7 1 0 0.567638 2.555775 0.649910 8 1 0 -1.541170 3.182376 -0.720716 9 6 0 -2.065279 -0.062913 0.410468 10 6 0 2.005827 0.351885 -0.106430 11 8 0 -1.799306 -0.374714 1.545547 12 8 0 -2.167780 -0.991991 -0.602417 13 8 0 2.868947 0.947833 0.492924 14 8 0 2.153359 -0.967128 -0.492691 15 6 0 -1.856019 -2.369826 -0.255496 16 1 0 -2.318882 -2.936399 -1.069824 17 1 0 -0.766368 -2.479746 -0.246687 18 1 0 -2.282665 -2.629620 0.719502 19 6 0 3.353904 -1.654689 -0.056053 20 1 0 3.442699 -2.477298 -0.772970 21 1 0 4.221478 -0.985797 -0.092517 22 1 0 3.183874 -2.016517 0.962810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055833 0.000000 3 C 2.461148 1.338374 0.000000 4 C 1.337306 2.451307 1.471919 0.000000 5 H 1.091836 4.103600 3.475228 2.143592 0.000000 6 H 2.970358 1.098705 2.142169 2.720361 3.905093 7 H 3.262200 2.139356 1.097600 2.188502 4.212661 8 H 2.129031 3.265692 2.184283 1.094882 2.518983 9 C 1.486892 3.004094 2.904489 2.467367 2.182206 10 C 4.434744 1.475233 2.465158 3.821712 5.509805 11 O 2.434839 3.420724 3.313190 3.203860 3.109876 12 O 2.329140 3.335879 3.667306 3.281272 2.773432 13 O 5.248735 2.442649 3.001030 4.467742 6.330310 14 O 5.028864 2.296600 3.550677 4.704186 6.054773 15 C 3.689355 4.038402 4.653501 4.573114 4.153726 16 H 4.322464 4.790248 5.457461 5.252811 4.607065 17 H 4.079639 3.566844 4.427667 4.690454 4.756112 18 H 4.013511 4.672837 5.124762 5.007903 4.404134 19 C 6.400009 3.660684 4.819944 6.068157 7.438190 20 H 6.918806 4.288521 5.552868 6.689110 7.902003 21 H 6.933874 3.998631 5.043839 6.405874 7.998371 22 H 6.523194 4.051890 5.080952 6.306819 7.560718 6 7 8 9 10 6 H 0.000000 7 H 3.128183 0.000000 8 H 3.562801 2.591972 0.000000 9 C 2.781572 3.721171 3.476517 0.000000 10 C 2.178636 2.738169 4.579324 4.124699 0.000000 11 O 3.444346 3.871996 4.225574 1.206800 4.211414 12 O 2.653875 4.651610 4.222792 1.378270 4.412595 13 O 3.323956 2.811787 5.090701 5.037359 1.208038 14 O 2.377788 4.028759 5.560569 4.407971 1.382302 15 C 3.339947 5.563760 5.580548 2.410217 4.726921 16 H 3.925821 6.438436 6.177874 3.242299 5.517612 17 H 2.917262 5.285824 5.734514 2.821365 3.965208 18 H 4.158109 5.917549 6.033518 2.594367 5.287977 19 C 3.828115 5.098006 6.913806 5.667357 2.417889 20 H 4.195350 5.968449 7.541458 6.129242 3.242399 21 H 4.353937 5.142420 7.139777 6.374011 2.588184 22 H 4.296193 5.277163 7.224181 5.628077 2.853138 11 12 13 14 15 11 O 0.000000 12 O 2.265072 0.000000 13 O 4.964849 5.507386 0.000000 14 O 4.486527 4.322603 2.269489 0.000000 15 C 2.688390 1.454641 5.821709 4.254284 0.000000 16 H 3.697615 2.005499 6.666559 4.920574 1.094704 17 H 2.951308 2.074587 5.050825 3.297474 1.095216 18 H 2.449609 2.107723 6.276034 4.889949 1.095509 19 C 5.546082 5.588083 2.703641 1.450758 5.262556 20 H 6.105325 5.806264 3.696376 2.005384 5.325011 21 H 6.269490 6.409575 2.431256 2.106562 6.235228 22 H 5.278937 5.669196 3.017837 2.069217 5.197077 16 17 18 19 20 16 H 0.000000 17 H 1.815595 0.000000 18 H 1.815796 1.804201 0.000000 19 C 5.903474 4.206388 5.772598 0.000000 20 H 5.787462 4.241843 5.918654 1.094778 0.000000 21 H 6.894656 5.209055 6.757618 1.096097 1.814961 22 H 5.937853 4.157147 5.506191 1.094492 1.814454 21 22 21 H 0.000000 22 H 1.803530 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932838 0.6064254 0.4620848 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5891499342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000255 0.000156 -0.000092 Rot= 1.000000 -0.000007 -0.000024 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222741425035 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.27D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.04D-07 Max=9.79D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.65D-07 Max=1.55D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.37D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045348 0.000139199 0.000162062 2 6 -0.000096547 -0.000480163 0.000276759 3 6 0.000121984 -0.000210452 -0.000120638 4 6 0.000111564 -0.000073721 0.000045990 5 1 0.000001117 0.000031843 0.000023025 6 1 -0.000017304 -0.000058471 0.000079073 7 1 0.000026559 -0.000005119 -0.000061402 8 1 0.000018978 -0.000004384 0.000003439 9 6 -0.000358285 0.000055951 0.000151078 10 6 0.000124764 -0.000145012 -0.000016216 11 8 -0.001300478 -0.000134886 0.000234584 12 8 0.000138003 0.000308557 -0.000086773 13 8 0.000177429 0.000253303 -0.000583104 14 8 0.000484426 -0.000250677 0.000292282 15 6 -0.000263621 0.000134192 -0.000152126 16 1 -0.000012551 0.000026598 -0.000024746 17 1 -0.000028769 -0.000005738 0.000008249 18 1 -0.000044602 0.000010610 -0.000027636 19 6 0.000758892 0.000304954 -0.000141317 20 1 0.000070694 0.000026924 -0.000010030 21 1 0.000030169 0.000046818 -0.000037342 22 1 0.000102929 0.000029673 -0.000015211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300478 RMS 0.000252177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.010732001 at pt 71 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 18.93252 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329461 1.289532 -0.150729 2 6 0 0.658522 0.770342 -0.531315 3 6 0 0.062343 1.862172 -0.037568 4 6 0 -1.343799 2.172895 -0.341564 5 1 0 -3.378097 1.498445 -0.371984 6 1 0 0.160842 0.087383 -1.233484 7 1 0 0.572788 2.556841 0.641975 8 1 0 -1.538084 3.181792 -0.720193 9 6 0 -2.070198 -0.062003 0.412114 10 6 0 2.007353 0.349848 -0.106762 11 8 0 -1.812395 -0.376158 1.548369 12 8 0 -2.166371 -0.988931 -0.603448 13 8 0 2.870994 0.950536 0.487227 14 8 0 2.158060 -0.969621 -0.489863 15 6 0 -1.859539 -2.368053 -0.257471 16 1 0 -2.321084 -2.932332 -1.074150 17 1 0 -0.770215 -2.480736 -0.245195 18 1 0 -2.290097 -2.628277 0.715708 19 6 0 3.364107 -1.650701 -0.058012 20 1 0 3.454018 -2.473396 -0.774684 21 1 0 4.228111 -0.977421 -0.098713 22 1 0 3.200279 -2.012579 0.961840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.056542 0.000000 3 C 2.462001 1.338397 0.000000 4 C 1.337265 2.452029 1.471800 0.000000 5 H 1.091895 4.104853 3.475739 2.143404 0.000000 6 H 2.969702 1.098709 2.142380 2.721915 3.906068 7 H 3.264583 2.139050 1.097679 2.188166 4.214002 8 H 2.128665 3.267390 2.183744 1.094980 2.518046 9 C 1.486828 3.004790 2.907299 2.467884 2.181836 10 C 4.437668 1.475265 2.464747 3.822153 5.512957 11 O 2.434916 3.427094 3.322643 3.207662 3.106979 12 O 2.328722 3.328703 3.662809 3.277552 2.776490 13 O 5.250394 2.442321 2.999169 4.466042 6.331634 14 O 5.035537 2.297347 3.551852 4.707485 6.062531 15 C 3.689194 4.033007 4.651536 4.570915 4.155591 16 H 4.321679 4.783567 5.453667 5.249296 4.608915 17 H 4.081066 3.562676 4.426862 4.689836 4.759307 18 H 4.012666 4.669050 5.124990 5.006451 4.404162 19 C 6.408610 3.661373 4.821031 6.071627 7.448021 20 H 6.928029 4.289041 5.553733 6.692882 7.912995 21 H 6.938554 3.997973 5.041890 6.405439 8.003686 22 H 6.536037 4.053972 5.085190 6.313929 7.575052 6 7 8 9 10 6 H 0.000000 7 H 3.128141 0.000000 8 H 3.567237 2.588792 0.000000 9 C 2.776301 3.727808 3.476703 0.000000 10 C 2.178989 2.736677 4.578900 4.131014 0.000000 11 O 3.441982 3.887561 4.228549 1.206744 4.225756 12 O 2.640325 4.650437 4.219396 1.378336 4.411235 13 O 3.324275 2.808187 5.086878 5.044428 1.208108 14 O 2.378889 4.028657 5.563161 4.417634 1.382200 15 C 3.326215 5.565950 5.578371 2.410516 4.728906 16 H 3.912035 6.438214 6.174211 3.242023 5.517600 17 H 2.904964 5.288470 5.734062 2.823523 3.968155 18 H 4.145028 5.923427 6.031934 2.593509 5.292803 19 C 3.829305 5.097534 6.915413 5.681254 2.417716 20 H 4.196797 5.967554 7.543554 6.143311 3.241862 21 H 4.354789 5.138191 7.136826 6.384953 2.587175 22 H 4.297379 5.280684 7.229302 5.646669 2.854128 11 12 13 14 15 11 O 0.000000 12 O 2.265195 0.000000 13 O 4.981994 5.506918 0.000000 14 O 4.502343 4.325965 2.269357 0.000000 15 C 2.689038 1.454587 5.826281 4.260366 0.000000 16 H 3.697349 2.005568 6.668750 4.925074 1.094714 17 H 2.955039 2.074387 5.056527 3.304258 1.095205 18 H 2.448175 2.107828 6.284661 4.898024 1.095525 19 C 5.567862 5.596572 2.703124 1.450832 5.276443 20 H 6.126180 5.815645 3.695355 2.005485 5.339709 21 H 6.289841 6.414381 2.429426 2.106696 6.246482 22 H 5.305543 5.683213 3.018897 2.069160 5.216784 16 17 18 19 20 16 H 0.000000 17 H 1.815571 0.000000 18 H 1.815764 1.804202 0.000000 19 C 5.915784 4.220973 5.790019 0.000000 20 H 5.801043 4.257294 5.936338 1.094774 0.000000 21 H 6.903992 5.221558 6.773156 1.096113 1.814965 22 H 5.956227 4.176233 5.530270 1.094483 1.814456 21 22 21 H 0.000000 22 H 1.803542 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2951551 0.6044755 0.4611278 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.4811375634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000255 0.000155 -0.000092 Rot= 1.000000 -0.000007 -0.000024 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222841057246 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.47D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=4.43D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.01D-07 Max=9.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.64D-07 Max=1.56D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.37D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042409 0.000133765 0.000154917 2 6 -0.000086423 -0.000460310 0.000268159 3 6 0.000118785 -0.000207430 -0.000111902 4 6 0.000110269 -0.000074212 0.000045112 5 1 0.000001449 0.000030892 0.000021815 6 1 -0.000015626 -0.000055527 0.000075860 7 1 0.000025341 -0.000005902 -0.000058269 8 1 0.000018775 -0.000004529 0.000003273 9 6 -0.000351377 0.000053211 0.000147807 10 6 0.000124820 -0.000138726 -0.000016054 11 8 -0.001285696 -0.000127987 0.000222360 12 8 0.000144962 0.000296992 -0.000078280 13 8 0.000174549 0.000242600 -0.000567247 14 8 0.000471558 -0.000239317 0.000281556 15 6 -0.000253562 0.000129047 -0.000140965 16 1 -0.000010920 0.000025799 -0.000023686 17 1 -0.000028324 -0.000005763 0.000009724 18 1 -0.000043972 0.000010552 -0.000027237 19 6 0.000731811 0.000296570 -0.000143794 20 1 0.000067363 0.000025628 -0.000009843 21 1 0.000028648 0.000044641 -0.000037690 22 1 0.000099977 0.000030005 -0.000015616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285696 RMS 0.000246104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.010865345 at pt 71 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 19.10783 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330087 1.291373 -0.148652 2 6 0 0.657445 0.763909 -0.527696 3 6 0 0.063847 1.859448 -0.039025 4 6 0 -1.342231 2.171898 -0.340967 5 1 0 -3.378405 1.503621 -0.368533 6 1 0 0.156885 0.076283 -1.223236 7 1 0 0.577841 2.557726 0.634244 8 1 0 -1.534949 3.181171 -0.719680 9 6 0 -2.075154 -0.061099 0.413744 10 6 0 2.008923 0.347843 -0.107100 11 8 0 -1.825683 -0.377575 1.551157 12 8 0 -2.164853 -0.985909 -0.604427 13 8 0 2.873064 0.953201 0.481537 14 8 0 2.162756 -0.972064 -0.487070 15 6 0 -1.863016 -2.366302 -0.259347 16 1 0 -2.323092 -2.928292 -1.078441 17 1 0 -0.774041 -2.481762 -0.243418 18 1 0 -2.297653 -2.626929 0.711928 19 6 0 3.374212 -1.646721 -0.060059 20 1 0 3.465087 -2.469586 -0.776409 21 1 0 4.234671 -0.969169 -0.105139 22 1 0 3.216650 -2.008489 0.960810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.057325 0.000000 3 C 2.462853 1.338419 0.000000 4 C 1.337224 2.452755 1.471683 0.000000 5 H 1.091956 4.106165 3.476246 2.143212 0.000000 6 H 2.969210 1.098711 2.142590 2.723482 3.907184 7 H 3.266897 2.138744 1.097758 2.187825 4.215280 8 H 2.128298 3.269037 2.183206 1.095078 2.517104 9 C 1.486762 3.005669 2.910125 2.468408 2.181460 10 C 4.440606 1.475298 2.464327 3.822579 5.516111 11 O 2.434987 3.433736 3.332158 3.211491 3.104038 12 O 2.328315 3.321613 3.658257 3.273815 2.779589 13 O 5.252074 2.441998 2.997327 4.464354 6.332965 14 O 5.042153 2.298090 3.552975 4.710710 6.070217 15 C 3.689038 4.027773 4.649550 4.568714 4.157479 16 H 4.320895 4.776952 5.449800 5.245750 4.610803 17 H 4.082500 3.558700 4.426053 4.689234 4.762525 18 H 4.011825 4.665517 5.125250 5.005013 4.404186 19 C 6.417108 3.662055 4.822052 6.074998 7.457724 20 H 6.937070 4.289546 5.554522 6.696514 7.923770 21 H 6.943197 3.997332 5.039962 6.404979 8.008932 22 H 6.548762 4.056029 5.089280 6.320891 7.589257 6 7 8 9 10 6 H 0.000000 7 H 3.128099 0.000000 8 H 3.571583 2.585667 0.000000 9 C 2.771386 3.734334 3.476893 0.000000 10 C 2.179346 2.735173 4.578431 4.137415 0.000000 11 O 3.440032 3.903031 4.231537 1.206690 4.240313 12 O 2.627098 4.649089 4.215996 1.378402 4.409834 13 O 3.324585 2.804616 5.083046 5.051561 1.208177 14 O 2.380019 4.028489 5.565653 4.427325 1.382099 15 C 3.312900 5.567975 5.576199 2.410813 4.730928 16 H 3.898554 6.437787 6.170529 3.241742 5.517511 17 H 2.893141 5.290966 5.733639 2.825663 3.971164 18 H 4.132429 5.929178 6.030360 2.592663 5.297799 19 C 3.830524 5.096972 6.916900 5.695110 2.417543 20 H 4.198250 5.966574 7.545504 6.157236 3.241342 21 H 4.355622 5.134013 7.133827 6.395915 2.586209 22 H 4.298662 5.283964 7.234245 5.665228 2.855055 11 12 13 14 15 11 O 0.000000 12 O 2.265314 0.000000 13 O 4.999328 5.506367 0.000000 14 O 4.518344 4.329222 2.269225 0.000000 15 C 2.689676 1.454535 5.830821 4.266450 0.000000 16 H 3.697075 2.005637 6.670799 4.929440 1.094723 17 H 2.958725 2.074189 5.062204 3.311092 1.095194 18 H 2.446764 2.107930 6.293388 4.906263 1.095540 19 C 5.589782 5.604841 2.702604 1.450905 5.290186 20 H 6.147058 5.824697 3.694373 2.005581 5.354130 21 H 6.310403 6.418993 2.427687 2.106825 6.257599 22 H 5.332308 5.697035 3.019828 2.069112 5.236394 16 17 18 19 20 16 H 0.000000 17 H 1.815547 0.000000 18 H 1.815733 1.804203 0.000000 19 C 5.927799 4.235436 5.807480 0.000000 20 H 5.814177 4.272522 5.953913 1.094771 0.000000 21 H 6.913012 5.233952 6.788742 1.096129 1.814969 22 H 5.974389 4.195208 5.554453 1.094475 1.814459 21 22 21 H 0.000000 22 H 1.803552 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2970316 0.6025328 0.4601707 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3729135402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000254 0.000154 -0.000092 Rot= 1.000000 -0.000007 -0.000024 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222938028772 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.84D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.99D-07 Max=9.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.64D-07 Max=1.56D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.38D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039528 0.000128328 0.000147852 2 6 -0.000076533 -0.000440596 0.000259224 3 6 0.000115572 -0.000204122 -0.000103083 4 6 0.000108884 -0.000074544 0.000044415 5 1 0.000001769 0.000029934 0.000020612 6 1 -0.000014019 -0.000052655 0.000072597 7 1 0.000024154 -0.000006600 -0.000055105 8 1 0.000018557 -0.000004657 0.000003135 9 6 -0.000344350 0.000050421 0.000144524 10 6 0.000124816 -0.000132419 -0.000016060 11 8 -0.001270092 -0.000121116 0.000209892 12 8 0.000151337 0.000285345 -0.000069781 13 8 0.000171747 0.000232091 -0.000551213 14 8 0.000458757 -0.000227995 0.000270517 15 6 -0.000243644 0.000123828 -0.000129920 16 1 -0.000009309 0.000024990 -0.000022604 17 1 -0.000027920 -0.000005778 0.000011159 18 1 -0.000043308 0.000010493 -0.000026866 19 6 0.000704886 0.000287978 -0.000145762 20 1 0.000064095 0.000024315 -0.000009589 21 1 0.000027148 0.000042455 -0.000037959 22 1 0.000096983 0.000030303 -0.000015985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270092 RMS 0.000240006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 23 Maximum DWI gradient std dev = 0.011018064 at pt 71 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 19.28314 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330689 1.293191 -0.146620 2 6 0 0.656470 0.757584 -0.524103 3 6 0 0.065356 1.856690 -0.040398 4 6 0 -1.340639 2.170870 -0.340362 5 1 0 -3.378664 1.508780 -0.365189 6 1 0 0.153141 0.065443 -1.213139 7 1 0 0.582794 2.558432 0.626734 8 1 0 -1.531765 3.180515 -0.719175 9 6 0 -2.080150 -0.060202 0.415358 10 6 0 2.010538 0.345874 -0.107447 11 8 0 -1.839173 -0.378963 1.553908 12 8 0 -2.163226 -0.982929 -0.605350 13 8 0 2.875159 0.955828 0.475855 14 8 0 2.167448 -0.974457 -0.484317 15 6 0 -1.866451 -2.364577 -0.261118 16 1 0 -2.324900 -2.924284 -1.082696 17 1 0 -0.777850 -2.482825 -0.241345 18 1 0 -2.305337 -2.625577 0.708161 19 6 0 3.384216 -1.642752 -0.062190 20 1 0 3.475903 -2.465875 -0.778135 21 1 0 4.241158 -0.961048 -0.111794 22 1 0 3.232978 -2.004240 0.959725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.058183 0.000000 3 C 2.463705 1.338440 0.000000 4 C 1.337182 2.453484 1.471567 0.000000 5 H 1.092018 4.107536 3.476752 2.143018 0.000000 6 H 2.968878 1.098712 2.142800 2.725058 3.908438 7 H 3.269142 2.138436 1.097839 2.187481 4.216494 8 H 2.127931 3.270630 2.182669 1.095176 2.516156 9 C 1.486694 3.006734 2.912968 2.468941 2.181077 10 C 4.443557 1.475334 2.463899 3.822990 5.519265 11 O 2.435052 3.440654 3.341734 3.215345 3.101054 12 O 2.327917 3.314614 3.653653 3.270064 2.782730 13 O 5.253775 2.441680 2.995508 4.462678 6.334305 14 O 5.048712 2.298826 3.554046 4.713860 6.077829 15 C 3.688888 4.022708 4.647547 4.566513 4.159389 16 H 4.320112 4.770403 5.445863 5.242178 4.612732 17 H 4.083942 3.554922 4.425242 4.688648 4.765762 18 H 4.010989 4.662247 5.125548 5.003593 4.404205 19 C 6.425498 3.662728 4.823008 6.078269 7.467296 20 H 6.945927 4.290038 5.555237 6.700010 7.934324 21 H 6.947803 3.996709 5.038061 6.404499 8.014109 22 H 6.561360 4.058055 5.093217 6.327697 7.603323 6 7 8 9 10 6 H 0.000000 7 H 3.128055 0.000000 8 H 3.575833 2.582599 0.000000 9 C 2.766835 3.740748 3.477087 0.000000 10 C 2.179707 2.733659 4.577916 4.143906 0.000000 11 O 3.438511 3.918401 4.234535 1.206638 4.255087 12 O 2.614201 4.647569 4.212596 1.378467 4.408393 13 O 3.324887 2.801080 5.079204 5.058762 1.208245 14 O 2.381177 4.028258 5.568044 4.437044 1.382000 15 C 3.300014 5.569839 5.574036 2.411106 4.732991 16 H 3.885379 6.437159 6.166830 3.241456 5.517343 17 H 2.881804 5.293315 5.733248 2.827782 3.974239 18 H 4.120326 5.934802 6.028798 2.591832 5.302972 19 C 3.831770 5.096326 6.918266 5.708924 2.417369 20 H 4.199708 5.965518 7.547313 6.171015 3.240841 21 H 4.356435 5.129892 7.130784 6.406898 2.585290 22 H 4.300037 5.286997 7.239003 5.683744 2.855915 11 12 13 14 15 11 O 0.000000 12 O 2.265431 0.000000 13 O 5.016851 5.505734 0.000000 14 O 4.534533 4.332372 2.269093 0.000000 15 C 2.690303 1.454483 5.835331 4.272539 0.000000 16 H 3.696793 2.005706 6.672704 4.933667 1.094732 17 H 2.962361 2.073995 5.067858 3.317979 1.095184 18 H 2.445378 2.108031 6.302219 4.914672 1.095556 19 C 5.611839 5.612887 2.702083 1.450978 5.303783 20 H 6.167955 5.833417 3.693432 2.005671 5.368270 21 H 6.331178 6.423410 2.426045 2.106947 6.268579 22 H 5.359226 5.710652 3.020624 2.069074 5.255899 16 17 18 19 20 16 H 0.000000 17 H 1.815523 0.000000 18 H 1.815703 1.804205 0.000000 19 C 5.939509 4.249778 5.824981 0.000000 20 H 5.826853 4.287522 5.971375 1.094767 0.000000 21 H 6.921710 5.246239 6.804379 1.096143 1.814974 22 H 5.992326 4.214066 5.578734 1.094466 1.814463 21 22 21 H 0.000000 22 H 1.803560 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2989128 0.6005972 0.4592133 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.2644315206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000254 0.000153 -0.000092 Rot= 1.000000 -0.000006 -0.000025 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223032339498 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.51D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.97D-07 Max=9.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.38D-08 Max=2.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036710 0.000122900 0.000140878 2 6 -0.000066929 -0.000421071 0.000250021 3 6 0.000112351 -0.000200521 -0.000094236 4 6 0.000107404 -0.000074707 0.000043884 5 1 0.000002075 0.000028969 0.000019422 6 1 -0.000012489 -0.000049864 0.000069309 7 1 0.000023002 -0.000007211 -0.000051925 8 1 0.000018322 -0.000004767 0.000003023 9 6 -0.000337194 0.000047589 0.000141248 10 6 0.000124735 -0.000126097 -0.000016204 11 8 -0.001253627 -0.000114279 0.000197181 12 8 0.000157146 0.000273645 -0.000061308 13 8 0.000168984 0.000221770 -0.000535022 14 8 0.000446007 -0.000216754 0.000259197 15 6 -0.000233868 0.000118546 -0.000119013 16 1 -0.000007720 0.000024175 -0.000021501 17 1 -0.000027559 -0.000005781 0.000012549 18 1 -0.000042607 0.000010434 -0.000026525 19 6 0.000678162 0.000279200 -0.000147238 20 1 0.000060894 0.000022993 -0.000009271 21 1 0.000025668 0.000040265 -0.000038151 22 1 0.000093953 0.000030564 -0.000016319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253627 RMS 0.000233888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.011196362 at pt 71 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 19.45846 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331268 1.294983 -0.144634 2 6 0 0.655598 0.751370 -0.520540 3 6 0 0.066870 1.853898 -0.041684 4 6 0 -1.339021 2.169811 -0.339745 5 1 0 -3.378873 1.513922 -0.361956 6 1 0 0.149609 0.054868 -1.203205 7 1 0 0.587645 2.558960 0.619458 8 1 0 -1.528533 3.179824 -0.718673 9 6 0 -2.085184 -0.059313 0.416954 10 6 0 2.012200 0.343941 -0.107805 11 8 0 -1.852867 -0.380320 1.556618 12 8 0 -2.161490 -0.979994 -0.606214 13 8 0 2.877281 0.958416 0.470186 14 8 0 2.172135 -0.976795 -0.481610 15 6 0 -1.869844 -2.362879 -0.262782 16 1 0 -2.326502 -2.920312 -1.086911 17 1 0 -0.781641 -2.483926 -0.238967 18 1 0 -2.313152 -2.624222 0.704407 19 6 0 3.394116 -1.638798 -0.064405 20 1 0 3.486462 -2.462274 -0.779854 21 1 0 4.247571 -0.953065 -0.118677 22 1 0 3.249254 -1.999831 0.958585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.059115 0.000000 3 C 2.464558 1.338459 0.000000 4 C 1.337140 2.454214 1.471452 0.000000 5 H 1.092081 4.108964 3.477255 2.142820 0.000000 6 H 2.968705 1.098713 2.143008 2.726640 3.909824 7 H 3.271318 2.138129 1.097920 2.187132 4.217646 8 H 2.127564 3.272166 2.182133 1.095275 2.515201 9 C 1.486626 3.007987 2.915830 2.469483 2.180688 10 C 4.446521 1.475370 2.463463 3.823386 5.522419 11 O 2.435111 3.447855 3.351372 3.219223 3.098028 12 O 2.327531 3.307709 3.649003 3.266302 2.785911 13 O 5.255498 2.441369 2.993712 4.461016 6.335653 14 O 5.055212 2.299556 3.555067 4.716935 6.085366 15 C 3.688743 4.017815 4.645530 4.564315 4.161321 16 H 4.319332 4.763921 5.441857 5.238581 4.614703 17 H 4.085388 3.551349 4.424433 4.688080 4.769018 18 H 4.010158 4.659247 5.125886 5.002193 4.404217 19 C 6.433780 3.663393 4.823900 6.081439 7.476735 20 H 6.954600 4.290518 5.555884 6.703372 7.944658 21 H 6.952374 3.996106 5.036192 6.404001 8.019218 22 H 6.573821 4.060046 5.096993 6.334339 7.617241 6 7 8 9 10 6 H 0.000000 7 H 3.128011 0.000000 8 H 3.579984 2.579588 0.000000 9 C 2.762653 3.747049 3.477286 0.000000 10 C 2.180070 2.732138 4.577355 4.150487 0.000000 11 O 3.437430 3.933667 4.237543 1.206587 4.270082 12 O 2.601637 4.645881 4.209201 1.378531 4.406915 13 O 3.325181 2.797581 5.075355 5.066031 1.208312 14 O 2.382360 4.027968 5.570335 4.446792 1.381902 15 C 3.287565 5.571543 5.571884 2.411395 4.735097 16 H 3.872512 6.436332 6.163118 3.241167 5.517094 17 H 2.870968 5.295521 5.732890 2.829877 3.977384 18 H 4.108734 5.940304 6.027249 2.591014 5.308328 19 C 3.833040 5.095599 6.919513 5.722693 2.417195 20 H 4.201168 5.964395 7.548986 6.184644 3.240361 21 H 4.357226 5.125839 7.127702 6.417903 2.584420 22 H 4.301502 5.289778 7.243568 5.702211 2.856704 11 12 13 14 15 11 O 0.000000 12 O 2.265546 0.000000 13 O 5.034566 5.505023 0.000000 14 O 4.550912 4.335417 2.268962 0.000000 15 C 2.690918 1.454432 5.839814 4.278634 0.000000 16 H 3.696503 2.005775 6.674461 4.937751 1.094741 17 H 2.965942 2.073804 5.073493 3.324923 1.095173 18 H 2.444017 2.108130 6.311160 4.923256 1.095571 19 C 5.634032 5.620706 2.701560 1.451050 5.317228 20 H 6.188867 5.841803 3.692535 2.005754 5.382124 21 H 6.352165 6.427633 2.424503 2.107063 6.279419 22 H 5.386288 5.724056 3.021279 2.069045 5.275291 16 17 18 19 20 16 H 0.000000 17 H 1.815499 0.000000 18 H 1.815673 1.804207 0.000000 19 C 5.950904 4.263996 5.842520 0.000000 20 H 5.839061 4.302294 5.988721 1.094764 0.000000 21 H 6.930077 5.258420 6.820067 1.096157 1.814980 22 H 6.010024 4.232800 5.603109 1.094458 1.814467 21 22 21 H 0.000000 22 H 1.803566 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3007983 0.5986689 0.4582552 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1556555548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000253 0.000152 -0.000092 Rot= 1.000000 -0.000006 -0.000025 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223123992687 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.82D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=9.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.38D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=2.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033955 0.000117496 0.000134014 2 6 -0.000057654 -0.000401791 0.000240621 3 6 0.000109128 -0.000196623 -0.000085413 4 6 0.000105829 -0.000074696 0.000043506 5 1 0.000002366 0.000027999 0.000018248 6 1 -0.000011037 -0.000047154 0.000066014 7 1 0.000021883 -0.000007738 -0.000048757 8 1 0.000018069 -0.000004861 0.000002937 9 6 -0.000329905 0.000044725 0.000137951 10 6 0.000124518 -0.000119826 -0.000016479 11 8 -0.001236262 -0.000107490 0.000184272 12 8 0.000162410 0.000261926 -0.000052875 13 8 0.000166256 0.000211659 -0.000518679 14 8 0.000433302 -0.000205608 0.000247644 15 6 -0.000224238 0.000113224 -0.000108272 16 1 -0.000006152 0.000023355 -0.000020378 17 1 -0.000027243 -0.000005771 0.000013891 18 1 -0.000041867 0.000010377 -0.000026217 19 6 0.000651679 0.000270264 -0.000148247 20 1 0.000057766 0.000021669 -0.000008891 21 1 0.000024209 0.000038075 -0.000038268 22 1 0.000090896 0.000030789 -0.000016622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236262 RMS 0.000227755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.011404956 at pt 71 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 19.63377 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331822 1.296750 -0.142695 2 6 0 0.654830 0.745271 -0.517012 3 6 0 0.068389 1.851076 -0.042877 4 6 0 -1.337379 2.168722 -0.339112 5 1 0 -3.379031 1.519044 -0.358838 6 1 0 0.146291 0.044562 -1.193446 7 1 0 0.592393 2.559313 0.612429 8 1 0 -1.525253 3.179100 -0.718170 9 6 0 -2.090257 -0.058433 0.418529 10 6 0 2.013908 0.342046 -0.108177 11 8 0 -1.866766 -0.381647 1.559282 12 8 0 -2.159645 -0.977106 -0.607017 13 8 0 2.879429 0.960965 0.464530 14 8 0 2.176819 -0.979079 -0.478954 15 6 0 -1.873192 -2.361210 -0.264334 16 1 0 -2.327889 -2.916380 -1.091084 17 1 0 -0.785418 -2.485065 -0.236276 18 1 0 -2.321101 -2.622864 0.700665 19 6 0 3.403908 -1.634861 -0.066700 20 1 0 3.496761 -2.458790 -0.781557 21 1 0 4.253910 -0.945228 -0.125790 22 1 0 3.265470 -1.995258 0.957394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.060120 0.000000 3 C 2.465411 1.338477 0.000000 4 C 1.337098 2.454945 1.471338 0.000000 5 H 1.092145 4.110448 3.477755 2.142619 0.000000 6 H 2.968686 1.098712 2.143214 2.728226 3.911338 7 H 3.273425 2.137822 1.098002 2.186781 4.218736 8 H 2.127196 3.273645 2.181597 1.095375 2.514239 9 C 1.486556 3.009432 2.918710 2.470033 2.180292 10 C 4.449497 1.475409 2.463023 3.823768 5.525573 11 O 2.435163 3.455342 3.361069 3.223125 3.094957 12 O 2.327157 3.300901 3.644310 3.262534 2.789133 13 O 5.257244 2.441064 2.991941 4.459371 6.337012 14 O 5.061651 2.300279 3.556039 4.719935 6.092825 15 C 3.688605 4.013099 4.643504 4.562123 4.163274 16 H 4.318555 4.757505 5.437786 5.234962 4.616716 17 H 4.086839 3.547985 4.423631 4.687534 4.772289 18 H 4.009333 4.656526 5.126271 5.000814 4.404221 19 C 6.441950 3.664047 4.824729 6.084509 7.486036 20 H 6.963089 4.290986 5.556467 6.706603 7.954770 21 H 6.956911 3.995525 5.034359 6.403491 8.024259 22 H 6.586136 4.061997 5.100603 6.340810 7.631002 6 7 8 9 10 6 H 0.000000 7 H 3.127965 0.000000 8 H 3.584031 2.576636 0.000000 9 C 2.758844 3.753239 3.477489 0.000000 10 C 2.180436 2.730613 4.576749 4.157160 0.000000 11 O 3.436796 3.948828 4.240559 1.206537 4.285298 12 O 2.589410 4.644031 4.205812 1.378593 4.405400 13 O 3.325466 2.794123 5.071502 5.073369 1.208379 14 O 2.383566 4.027622 5.572523 4.456569 1.381806 15 C 3.275561 5.573093 5.569745 2.411680 4.737249 16 H 3.859951 6.435310 6.159396 3.240873 5.516761 17 H 2.860642 5.297586 5.732569 2.831946 3.980603 18 H 4.097663 5.945687 6.025716 2.590212 5.313871 19 C 3.834331 5.094795 6.920641 5.736412 2.417020 20 H 4.202627 5.963213 7.550526 6.198120 3.239904 21 H 4.357993 5.121863 7.124586 6.428930 2.583601 22 H 4.303052 5.292302 7.247933 5.720619 2.857418 11 12 13 14 15 11 O 0.000000 12 O 2.265657 0.000000 13 O 5.052470 5.504234 0.000000 14 O 4.567484 4.338355 2.268830 0.000000 15 C 2.691521 1.454383 5.844270 4.284733 0.000000 16 H 3.696207 2.005844 6.676069 4.941684 1.094750 17 H 2.969463 2.073617 5.079110 3.331927 1.095162 18 H 2.442683 2.108227 6.320214 4.932020 1.095586 19 C 5.656356 5.628295 2.701036 1.451121 5.330519 20 H 6.209788 5.849852 3.691687 2.005832 5.395687 21 H 6.373363 6.431662 2.423065 2.107172 6.290117 22 H 5.413488 5.737236 3.021787 2.069028 5.294562 16 17 18 19 20 16 H 0.000000 17 H 1.815474 0.000000 18 H 1.815643 1.804209 0.000000 19 C 5.961976 4.278090 5.860096 0.000000 20 H 5.850790 4.316837 6.005949 1.094761 0.000000 21 H 6.938106 5.270496 6.835807 1.096170 1.814986 22 H 6.027470 4.251406 5.627573 1.094449 1.814472 21 22 21 H 0.000000 22 H 1.803570 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3026876 0.5967479 0.4572963 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0465620663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000252 0.000150 -0.000091 Rot= 1.000000 -0.000006 -0.000025 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223212995039 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=4.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.33D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.92D-07 Max=9.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.58D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.38D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031271 0.000112126 0.000127278 2 6 -0.000048757 -0.000382802 0.000231086 3 6 0.000105910 -0.000192435 -0.000076673 4 6 0.000104157 -0.000074502 0.000043261 5 1 0.000002643 0.000027026 0.000017094 6 1 -0.000009667 -0.000044531 0.000062730 7 1 0.000020801 -0.000008182 -0.000045615 8 1 0.000017797 -0.000004936 0.000002875 9 6 -0.000322477 0.000041841 0.000134663 10 6 0.000124160 -0.000113612 -0.000016848 11 8 -0.001217972 -0.000100753 0.000171177 12 8 0.000167146 0.000250221 -0.000044515 13 8 0.000163518 0.000201746 -0.000502211 14 8 0.000420628 -0.000194604 0.000235900 15 6 -0.000214742 0.000107877 -0.000097725 16 1 -0.000004607 0.000022534 -0.000019235 17 1 -0.000026973 -0.000005748 0.000015180 18 1 -0.000041086 0.000010323 -0.000025947 19 6 0.000625484 0.000261195 -0.000148812 20 1 0.000054714 0.000020350 -0.000008454 21 1 0.000022771 0.000035888 -0.000038312 22 1 0.000087821 0.000030975 -0.000016897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217972 RMS 0.000221613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.011651514 at pt 71 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 19.80908 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332352 1.298490 -0.140804 2 6 0 0.654167 0.739290 -0.513523 3 6 0 0.069913 1.848225 -0.043974 4 6 0 -1.335712 2.167603 -0.338463 5 1 0 -3.379139 1.524143 -0.355837 6 1 0 0.143185 0.034528 -1.183875 7 1 0 0.597038 2.559495 0.605659 8 1 0 -1.521928 3.178344 -0.717661 9 6 0 -2.095367 -0.057562 0.420083 10 6 0 2.015665 0.340193 -0.108563 11 8 0 -1.880869 -0.382941 1.561896 12 8 0 -2.157689 -0.974268 -0.607756 13 8 0 2.881606 0.963474 0.458890 14 8 0 2.181499 -0.981305 -0.476354 15 6 0 -1.876496 -2.359572 -0.265771 16 1 0 -2.329056 -2.912490 -1.095210 17 1 0 -0.789181 -2.486244 -0.233260 18 1 0 -2.329188 -2.621505 0.696934 19 6 0 3.413589 -1.630945 -0.069073 20 1 0 3.506796 -2.455433 -0.783235 21 1 0 4.260174 -0.937544 -0.133131 22 1 0 3.281617 -1.990517 0.956154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.061195 0.000000 3 C 2.466264 1.338494 0.000000 4 C 1.337056 2.455675 1.471226 0.000000 5 H 1.092210 4.111984 3.478254 2.142414 0.000000 6 H 2.968818 1.098710 2.143418 2.729811 3.912974 7 H 3.275464 2.137517 1.098084 2.186428 4.219765 8 H 2.126829 3.275064 2.181061 1.095474 2.513271 9 C 1.486484 3.011068 2.921611 2.470593 2.179889 10 C 4.452485 1.475449 2.462577 3.824135 5.528724 11 O 2.435208 3.463116 3.370827 3.227048 3.091842 12 O 2.326797 3.294191 3.639578 3.258761 2.792394 13 O 5.259014 2.440765 2.990197 4.457742 6.338380 14 O 5.068028 2.300994 3.556963 4.722860 6.100204 15 C 3.688474 4.008564 4.641472 4.559940 4.165248 16 H 4.317784 4.751155 5.433650 5.231324 4.618773 17 H 4.088293 3.544837 4.422838 4.687009 4.775574 18 H 4.008514 4.654090 5.126706 4.999460 4.404217 19 C 6.450006 3.664691 4.825498 6.087479 7.495197 20 H 6.971392 4.291444 5.556991 6.709707 7.964659 21 H 6.961416 3.994967 5.032569 6.402971 8.029235 22 H 6.598298 4.063901 5.104042 6.347104 7.644595 6 7 8 9 10 6 H 0.000000 7 H 3.127918 0.000000 8 H 3.587971 2.573745 0.000000 9 C 2.755408 3.759318 3.477698 0.000000 10 C 2.180804 2.729087 4.576097 4.163924 0.000000 11 O 3.436616 3.963880 4.243580 1.206490 4.300736 12 O 2.577519 4.642023 4.202435 1.378654 4.403849 13 O 3.325743 2.790712 5.067645 5.080776 1.208444 14 O 2.384791 4.027224 5.574610 4.466373 1.381711 15 C 3.264007 5.574494 5.567624 2.411960 4.739448 16 H 3.847694 6.434097 6.155669 3.240577 5.516341 17 H 2.850836 5.299516 5.732287 2.833985 3.983899 18 H 4.087123 5.950957 6.024201 2.589425 5.319608 19 C 3.835639 5.093919 6.921651 5.750079 2.416844 20 H 4.204081 5.961981 7.551940 6.211441 3.239472 21 H 4.358737 5.117974 7.121440 6.439978 2.582835 22 H 4.304682 5.294565 7.252091 5.738959 2.858053 11 12 13 14 15 11 O 0.000000 12 O 2.265764 0.000000 13 O 5.070564 5.503369 0.000000 14 O 4.584249 4.341184 2.268699 0.000000 15 C 2.692110 1.454335 5.848701 4.290839 0.000000 16 H 3.695904 2.005912 6.677523 4.945459 1.094760 17 H 2.972919 2.073435 5.084713 3.338994 1.095151 18 H 2.441376 2.108321 6.329385 4.940968 1.095600 19 C 5.678808 5.635650 2.700511 1.451191 5.343650 20 H 6.230714 5.857562 3.690889 2.005902 5.408955 21 H 6.394772 6.435494 2.421737 2.107274 6.300673 22 H 5.440817 5.750185 3.022142 2.069021 5.313703 16 17 18 19 20 16 H 0.000000 17 H 1.815450 0.000000 18 H 1.815614 1.804211 0.000000 19 C 5.972712 4.292059 5.877709 0.000000 20 H 5.862030 4.331148 6.023055 1.094758 0.000000 21 H 6.945787 5.282470 6.851600 1.096182 1.814993 22 H 6.044649 4.269877 5.652121 1.094440 1.814477 21 22 21 H 0.000000 22 H 1.803572 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3045803 0.5948345 0.4563366 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.9371399661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000251 0.000149 -0.000090 Rot= 1.000000 -0.000006 -0.000025 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223299356564 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.80D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.89D-07 Max=9.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.62D-07 Max=1.58D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.38D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028663 0.000106811 0.000120683 2 6 -0.000040266 -0.000364152 0.000221476 3 6 0.000102699 -0.000187967 -0.000068069 4 6 0.000102384 -0.000074127 0.000043130 5 1 0.000002904 0.000026052 0.000015963 6 1 -0.000008381 -0.000041997 0.000059478 7 1 0.000019756 -0.000008542 -0.000042520 8 1 0.000017505 -0.000004992 0.000002834 9 6 -0.000314904 0.000038939 0.000131393 10 6 0.000123624 -0.000107481 -0.000017295 11 8 -0.001198738 -0.000094079 0.000157925 12 8 0.000171378 0.000238573 -0.000036247 13 8 0.000160744 0.000192036 -0.000485632 14 8 0.000407974 -0.000183777 0.000224013 15 6 -0.000205373 0.000102526 -0.000087401 16 1 -0.000003085 0.000021717 -0.000018074 17 1 -0.000026750 -0.000005710 0.000016414 18 1 -0.000040260 0.000010274 -0.000025716 19 6 0.000599620 0.000252021 -0.000148958 20 1 0.000051743 0.000019043 -0.000007962 21 1 0.000021352 0.000033709 -0.000038287 22 1 0.000084737 0.000031124 -0.000017148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198738 RMS 0.000215468 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= -0.0000005215 Current lowest Hessian eigenvalue = 0.0000009791 Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 11 Maximum DWI gradient std dev = 0.011942843 at pt 71 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 19.98439 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332857 1.300203 -0.138962 2 6 0 0.653608 0.733429 -0.510076 3 6 0 0.071442 1.845350 -0.044970 4 6 0 -1.334020 2.166457 -0.337792 5 1 0 -3.379196 1.529217 -0.352957 6 1 0 0.140288 0.024766 -1.174499 7 1 0 0.601579 2.559510 0.599157 8 1 0 -1.518557 3.177558 -0.717142 9 6 0 -2.100514 -0.056701 0.421614 10 6 0 2.017469 0.338381 -0.108967 11 8 0 -1.895176 -0.384203 1.564455 12 8 0 -2.155624 -0.971483 -0.608429 13 8 0 2.883811 0.965942 0.453271 14 8 0 2.186175 -0.983472 -0.473815 15 6 0 -1.879755 -2.357967 -0.267089 16 1 0 -2.329993 -2.908648 -1.099288 17 1 0 -0.792933 -2.487462 -0.229910 18 1 0 -2.337414 -2.620145 0.693214 19 6 0 3.423156 -1.627053 -0.071522 20 1 0 3.516565 -2.452212 -0.784879 21 1 0 4.266363 -0.930020 -0.140702 22 1 0 3.297687 -1.985606 0.954869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062341 0.000000 3 C 2.467118 1.338510 0.000000 4 C 1.337013 2.456404 1.471115 0.000000 5 H 1.092276 4.113572 3.478750 2.142206 0.000000 6 H 2.969094 1.098708 2.143618 2.731393 3.914725 7 H 3.277436 2.137212 1.098167 2.186072 4.220734 8 H 2.126461 3.276422 2.180525 1.095575 2.512296 9 C 1.486411 3.012896 2.924533 2.471163 2.179478 10 C 4.455484 1.475490 2.462128 3.824488 5.531873 11 O 2.435245 3.471179 3.380642 3.230992 3.088683 12 O 2.326450 3.287580 3.634812 3.254988 2.795693 13 O 5.260807 2.440472 2.988481 4.456133 6.339758 14 O 5.074342 2.301701 3.557841 4.725710 6.107501 15 C 3.688350 4.004211 4.639438 4.557767 4.167241 16 H 4.317020 4.744868 5.429454 5.227670 4.620875 17 H 4.089748 3.541908 4.422059 4.686510 4.778871 18 H 4.007701 4.651944 5.127197 4.998133 4.404202 19 C 6.457945 3.665324 4.826206 6.090349 7.504215 20 H 6.979510 4.291893 5.557461 6.712687 7.974325 21 H 6.965888 3.994433 5.030825 6.402446 8.034144 22 H 6.610297 4.065756 5.107304 6.353213 7.658013 6 7 8 9 10 6 H 0.000000 7 H 3.127870 0.000000 8 H 3.591802 2.570915 0.000000 9 C 2.752346 3.765288 3.477912 0.000000 10 C 2.181174 2.727563 4.575400 4.170778 0.000000 11 O 3.436895 3.978823 4.246606 1.206444 4.316395 12 O 2.565962 4.639865 4.199073 1.378714 4.402262 13 O 3.326013 2.787351 5.063788 5.088251 1.208508 14 O 2.386033 4.026777 5.576595 4.476204 1.381619 15 C 3.252904 5.575750 5.565523 2.412234 4.741693 16 H 3.835735 6.432696 6.151940 3.240279 5.515828 17 H 2.841556 5.301315 5.732048 2.835992 3.987276 18 H 4.077121 5.956119 6.022706 2.588655 5.325540 19 C 3.836963 5.092977 6.922545 5.763689 2.416668 20 H 4.205529 5.960709 7.553234 6.224602 3.239066 21 H 4.359455 5.114181 7.118271 6.451047 2.582125 22 H 4.306387 5.296566 7.256038 5.757222 2.858604 11 12 13 14 15 11 O 0.000000 12 O 2.265868 0.000000 13 O 5.088845 5.502429 0.000000 14 O 4.601206 4.343901 2.268568 0.000000 15 C 2.692683 1.454288 5.853106 4.296948 0.000000 16 H 3.695595 2.005980 6.678820 4.949070 1.094769 17 H 2.976304 2.073257 5.090303 3.346126 1.095141 18 H 2.440097 2.108413 6.338674 4.950103 1.095615 19 C 5.701382 5.642767 2.699986 1.451261 5.356617 20 H 6.251638 5.864931 3.690145 2.005965 5.421924 21 H 6.416389 6.439130 2.420522 2.107369 6.311083 22 H 5.468265 5.762894 3.022339 2.069026 5.332705 16 17 18 19 20 16 H 0.000000 17 H 1.815426 0.000000 18 H 1.815586 1.804213 0.000000 19 C 5.983102 4.305902 5.895356 0.000000 20 H 5.872770 4.345228 6.040036 1.094756 0.000000 21 H 6.953112 5.294342 6.867446 1.096193 1.815001 22 H 6.061547 4.288208 5.676748 1.094432 1.814483 21 22 21 H 0.000000 22 H 1.803571 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3064763 0.5929290 0.4553760 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8273917867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000250 0.000147 -0.000089 Rot= 1.000000 -0.000006 -0.000025 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223383090539 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.65D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=4.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.33D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.86D-07 Max=9.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.62D-07 Max=1.58D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.38D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026137 0.000101554 0.000114256 2 6 -0.000032233 -0.000345880 0.000211847 3 6 0.000099502 -0.000183235 -0.000059662 4 6 0.000100511 -0.000073562 0.000043086 5 1 0.000003148 0.000025077 0.000014862 6 1 -0.000007181 -0.000039557 0.000056271 7 1 0.000018748 -0.000008825 -0.000039485 8 1 0.000017194 -0.000005030 0.000002812 9 6 -0.000307195 0.000036045 0.000128148 10 6 0.000122904 -0.000101464 -0.000017787 11 8 -0.001178548 -0.000087478 0.000144550 12 8 0.000175129 0.000227015 -0.000028093 13 8 0.000157903 0.000182525 -0.000468967 14 8 0.000395333 -0.000173160 0.000212033 15 6 -0.000196120 0.000097193 -0.000077330 16 1 -0.000001585 0.000020904 -0.000016895 17 1 -0.000026576 -0.000005653 0.000017586 18 1 -0.000039387 0.000010229 -0.000025530 19 6 0.000574129 0.000242771 -0.000148711 20 1 0.000048856 0.000017755 -0.000007419 21 1 0.000019951 0.000031540 -0.000038194 22 1 0.000081653 0.000031234 -0.000017379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178548 RMS 0.000209324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.012286144 at pt 71 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 20.15970 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333336 1.301887 -0.137170 2 6 0 0.653154 0.727691 -0.506676 3 6 0 0.072977 1.842453 -0.045863 4 6 0 -1.332306 2.165285 -0.337099 5 1 0 -3.379201 1.534265 -0.350200 6 1 0 0.137599 0.015279 -1.165329 7 1 0 0.606017 2.559364 0.592933 8 1 0 -1.515143 3.176743 -0.716609 9 6 0 -2.105696 -0.055851 0.423120 10 6 0 2.019321 0.336612 -0.109389 11 8 0 -1.909687 -0.385429 1.566955 12 8 0 -2.153446 -0.968754 -0.609033 13 8 0 2.886045 0.968369 0.447674 14 8 0 2.190846 -0.985579 -0.471343 15 6 0 -1.882966 -2.356397 -0.268286 16 1 0 -2.330692 -2.904856 -1.103315 17 1 0 -0.796674 -2.488719 -0.226216 18 1 0 -2.345782 -2.618785 0.689501 19 6 0 3.432605 -1.623188 -0.074046 20 1 0 3.526065 -2.449135 -0.786479 21 1 0 4.272476 -0.922663 -0.148502 22 1 0 3.313673 -1.980521 0.953538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.063553 0.000000 3 C 2.467973 1.338524 0.000000 4 C 1.336970 2.457129 1.471006 0.000000 5 H 1.092344 4.115207 3.479243 2.141994 0.000000 6 H 2.969510 1.098704 2.143815 2.732968 3.916585 7 H 3.279343 2.136910 1.098250 2.185715 4.221645 8 H 2.126093 3.277719 2.179990 1.095675 2.511315 9 C 1.486337 3.014914 2.927476 2.471742 2.179061 10 C 4.458492 1.475532 2.461676 3.824827 5.535017 11 O 2.435274 3.479530 3.390516 3.234955 3.085479 12 O 2.326118 3.281067 3.630014 3.251218 2.799030 13 O 5.262624 2.440187 2.986796 4.454544 6.341147 14 O 5.080590 2.302399 3.558674 4.728484 6.114712 15 C 3.688234 4.000042 4.637405 4.555609 4.169254 16 H 4.316264 4.738640 5.425197 5.224002 4.623024 17 H 4.091205 3.539202 4.421297 4.686038 4.782177 18 H 4.006895 4.650092 5.127748 4.996836 4.404175 19 C 6.465766 3.665945 4.826858 6.093119 7.513087 20 H 6.987442 4.292335 5.557882 6.715548 7.983766 21 H 6.970330 3.993926 5.029134 6.401919 8.038988 22 H 6.622126 4.067554 5.110385 6.359133 7.671246 6 7 8 9 10 6 H 0.000000 7 H 3.127821 0.000000 8 H 3.595520 2.568146 0.000000 9 C 2.749655 3.771149 3.478131 0.000000 10 C 2.181546 2.726044 4.574659 4.177722 0.000000 11 O 3.437633 3.993656 4.249635 1.206400 4.332272 12 O 2.554735 4.637561 4.195730 1.378772 4.400638 13 O 3.326276 2.784043 5.059934 5.095793 1.208572 14 O 2.387290 4.026287 5.578480 4.486059 1.381528 15 C 3.242255 5.576866 5.563446 2.412502 4.743985 16 H 3.824068 6.431112 6.148212 3.239978 5.515217 17 H 2.832808 5.302988 5.731854 2.837962 3.990736 18 H 4.067661 5.961179 6.021233 2.587901 5.331671 19 C 3.838298 5.091974 6.923326 5.777240 2.416492 20 H 4.206966 5.959406 7.554414 6.237602 3.238690 21 H 4.360146 5.110495 7.115083 6.462135 2.581474 22 H 4.308162 5.298301 7.259768 5.775401 2.859067 11 12 13 14 15 11 O 0.000000 12 O 2.265968 0.000000 13 O 5.107308 5.501413 0.000000 14 O 4.618355 4.346506 2.268437 0.000000 15 C 2.693240 1.454243 5.857485 4.303059 0.000000 16 H 3.695281 2.006047 6.679953 4.952506 1.094778 17 H 2.979613 2.073083 5.095881 3.353325 1.095130 18 H 2.438848 2.108503 6.348083 4.959426 1.095629 19 C 5.724073 5.649643 2.699460 1.451329 5.369416 20 H 6.272554 5.871956 3.689457 2.006020 5.434588 21 H 6.438210 6.442568 2.419425 2.107455 6.321345 22 H 5.495824 5.775352 3.022369 2.069043 5.351560 16 17 18 19 20 16 H 0.000000 17 H 1.815401 0.000000 18 H 1.815559 1.804215 0.000000 19 C 5.993134 4.319618 5.913034 0.000000 20 H 5.882998 4.359075 6.056887 1.094754 0.000000 21 H 6.960070 5.306114 6.883343 1.096203 1.815010 22 H 6.078149 4.306395 5.701449 1.094423 1.814489 21 22 21 H 0.000000 22 H 1.803569 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3083752 0.5910321 0.4544145 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7173344992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000249 0.000145 -0.000088 Rot= 1.000000 -0.000006 -0.000025 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223464213244 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.66D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=4.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.78D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.84D-07 Max=9.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.59D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.38D-08 Max=2.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023701 0.000096380 0.000108005 2 6 -0.000024673 -0.000328029 0.000202249 3 6 0.000096318 -0.000178259 -0.000051498 4 6 0.000098533 -0.000072816 0.000043113 5 1 0.000003376 0.000024104 0.000013794 6 1 -0.000006067 -0.000037210 0.000053124 7 1 0.000017778 -0.000009033 -0.000036528 8 1 0.000016862 -0.000005049 0.000002806 9 6 -0.000299346 0.000033154 0.000124945 10 6 0.000121969 -0.000095582 -0.000018312 11 8 -0.001157403 -0.000080958 0.000131090 12 8 0.000178417 0.000215595 -0.000020073 13 8 0.000154971 0.000173216 -0.000452231 14 8 0.000382699 -0.000162791 0.000200016 15 6 -0.000186966 0.000091903 -0.000067542 16 1 -0.000000107 0.000020103 -0.000015698 17 1 -0.000026450 -0.000005578 0.000018693 18 1 -0.000038463 0.000010190 -0.000025392 19 6 0.000549051 0.000233472 -0.000148101 20 1 0.000046056 0.000016495 -0.000006830 21 1 0.000018568 0.000029387 -0.000038036 22 1 0.000078577 0.000031305 -0.000017596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157403 RMS 0.000203189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 23 Maximum DWI gradient std dev = 0.012689371 at pt 71 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 20.33501 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333789 1.303542 -0.135429 2 6 0 0.652802 0.722077 -0.503324 3 6 0 0.074517 1.839538 -0.046651 4 6 0 -1.330568 2.164088 -0.336381 5 1 0 -3.379155 1.539282 -0.347567 6 1 0 0.135114 0.006065 -1.156370 7 1 0 0.610350 2.559062 0.586992 8 1 0 -1.511689 3.175902 -0.716058 9 6 0 -2.110912 -0.055011 0.424599 10 6 0 2.021221 0.334887 -0.109831 11 8 0 -1.924398 -0.386619 1.569390 12 8 0 -2.151156 -0.966082 -0.609566 13 8 0 2.888307 0.970753 0.442103 14 8 0 2.195510 -0.987625 -0.468943 15 6 0 -1.886127 -2.354863 -0.269358 16 1 0 -2.331142 -2.901119 -1.107287 17 1 0 -0.800404 -2.490015 -0.222170 18 1 0 -2.354292 -2.617425 0.685795 19 6 0 3.441934 -1.619352 -0.076642 20 1 0 3.535294 -2.446211 -0.788028 21 1 0 4.278511 -0.915479 -0.156532 22 1 0 3.329567 -1.975259 0.952166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.064829 0.000000 3 C 2.468828 1.338537 0.000000 4 C 1.336927 2.457849 1.470899 0.000000 5 H 1.092413 4.116887 3.479735 2.141778 0.000000 6 H 2.970059 1.098701 2.144008 2.734533 3.918546 7 H 3.281185 2.136610 1.098333 2.185357 4.222499 8 H 2.125726 3.278953 2.179456 1.095776 2.510326 9 C 1.486261 3.017121 2.930442 2.472332 2.178635 10 C 4.461509 1.475575 2.461223 3.825153 5.538153 11 O 2.435294 3.488168 3.400445 3.238937 3.082230 12 O 2.325802 3.274653 3.625189 3.247454 2.802405 13 O 5.264464 2.439908 2.985143 4.452976 6.342545 14 O 5.086770 2.303087 3.559465 4.731184 6.121836 15 C 3.688126 3.996057 4.635378 4.553467 4.171285 16 H 4.315517 4.732467 5.420883 5.220322 4.625221 17 H 4.092661 3.536721 4.420557 4.685595 4.785490 18 H 4.006097 4.648537 5.128363 4.995570 4.404134 19 C 6.473465 3.666553 4.827454 6.095791 7.521810 20 H 6.995189 4.292769 5.558260 6.718293 7.992982 21 H 6.974741 3.993447 5.027500 6.401395 8.043767 22 H 6.633777 4.069293 5.113282 6.364857 7.684286 6 7 8 9 10 6 H 0.000000 7 H 3.127771 0.000000 8 H 3.599125 2.565440 0.000000 9 C 2.747330 3.776905 3.478356 0.000000 10 C 2.181918 2.724532 4.573875 4.184752 0.000000 11 O 3.438831 4.008378 4.252665 1.206358 4.348363 12 O 2.543834 4.635116 4.192409 1.378828 4.398975 13 O 3.326531 2.780792 5.056084 5.103399 1.208634 14 O 2.388558 4.025757 5.580264 4.495938 1.381439 15 C 3.232057 5.577849 5.561395 2.412763 4.746322 16 H 3.812682 6.429349 6.144489 3.239677 5.514500 17 H 2.824595 5.304540 5.731707 2.839892 3.994278 18 H 4.058745 5.966145 6.019785 2.587165 5.338003 19 C 3.839643 5.090916 6.923995 5.790726 2.416315 20 H 4.208392 5.958082 7.555486 6.250435 3.238344 21 H 4.360810 5.106924 7.111883 6.473240 2.580883 22 H 4.310000 5.299770 7.263277 5.793486 2.859437 11 12 13 14 15 11 O 0.000000 12 O 2.266064 0.000000 13 O 5.125950 5.500320 0.000000 14 O 4.635694 4.348993 2.268306 0.000000 15 C 2.693779 1.454199 5.861836 4.309169 0.000000 16 H 3.694963 2.006113 6.680917 4.955757 1.094787 17 H 2.982838 2.072915 5.101447 3.360592 1.095120 18 H 2.437631 2.108591 6.357614 4.968941 1.095643 19 C 5.746875 5.656273 2.698934 1.451397 5.382040 20 H 6.293455 5.878634 3.688829 2.006068 5.446942 21 H 6.460231 6.445806 2.418450 2.107534 6.331455 22 H 5.523485 5.787552 3.022228 2.069072 5.370259 16 17 18 19 20 16 H 0.000000 17 H 1.815378 0.000000 18 H 1.815532 1.804218 0.000000 19 C 6.002796 4.333205 5.930742 0.000000 20 H 5.892702 4.372687 6.073606 1.094752 0.000000 21 H 6.966650 5.317787 6.899291 1.096212 1.815020 22 H 6.094439 4.324430 5.726219 1.094414 1.814496 21 22 21 H 0.000000 22 H 1.803564 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3102769 0.5891442 0.4534523 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6069997053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000247 0.000143 -0.000086 Rot= 1.000000 -0.000005 -0.000025 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223542743813 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.67D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.82D-07 Max=9.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.59D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.38D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021362 0.000091297 0.000101954 2 6 -0.000017615 -0.000310630 0.000192726 3 6 0.000093149 -0.000173062 -0.000043629 4 6 0.000096453 -0.000071891 0.000043185 5 1 0.000003585 0.000023137 0.000012762 6 1 -0.000005039 -0.000034958 0.000050050 7 1 0.000016846 -0.000009172 -0.000033663 8 1 0.000016510 -0.000005050 0.000002814 9 6 -0.000291367 0.000030287 0.000121795 10 6 0.000120806 -0.000089864 -0.000018845 11 8 -0.001135310 -0.000074531 0.000117584 12 8 0.000181266 0.000204350 -0.000012203 13 8 0.000151924 0.000164106 -0.000435448 14 8 0.000370066 -0.000152703 0.000188013 15 6 -0.000177895 0.000086677 -0.000058067 16 1 0.000001351 0.000019314 -0.000014484 17 1 -0.000026374 -0.000005479 0.000019730 18 1 -0.000037483 0.000010157 -0.000025305 19 6 0.000524422 0.000224152 -0.000147154 20 1 0.000043347 0.000015271 -0.000006199 21 1 0.000017201 0.000027252 -0.000037815 22 1 0.000075518 0.000031339 -0.000017802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135310 RMS 0.000197068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 41 Maximum DWI gradient std dev = 0.013159752 at pt 71 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 20.51032 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334216 1.305168 -0.133738 2 6 0 0.652552 0.716589 -0.500023 3 6 0 0.076063 1.836608 -0.047330 4 6 0 -1.328809 2.162869 -0.335636 5 1 0 -3.379057 1.544268 -0.345060 6 1 0 0.132828 -0.002875 -1.147629 7 1 0 0.614580 2.558611 0.581342 8 1 0 -1.508196 3.175037 -0.715484 9 6 0 -2.116159 -0.054182 0.426050 10 6 0 2.023166 0.333206 -0.110294 11 8 0 -1.939308 -0.387773 1.571757 12 8 0 -2.148751 -0.963470 -0.610024 13 8 0 2.890596 0.973092 0.436563 14 8 0 2.200167 -0.989608 -0.466619 15 6 0 -1.889236 -2.353367 -0.270302 16 1 0 -2.331334 -2.897439 -1.111201 17 1 0 -0.804126 -2.491348 -0.217762 18 1 0 -2.362946 -2.616067 0.682090 19 6 0 3.451139 -1.615550 -0.079309 20 1 0 3.544249 -2.443448 -0.789517 21 1 0 4.284468 -0.908476 -0.164795 22 1 0 3.345361 -1.969818 0.950754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.066166 0.000000 3 C 2.469684 1.338549 0.000000 4 C 1.336883 2.458564 1.470793 0.000000 5 H 1.092483 4.118609 3.480224 2.141558 0.000000 6 H 2.970733 1.098697 2.144196 2.736085 3.920600 7 H 3.282965 2.136313 1.098416 2.184999 4.223299 8 H 2.125358 3.280125 2.178921 1.095878 2.509331 9 C 1.486184 3.019513 2.933430 2.472933 2.178202 10 C 4.464531 1.475620 2.460770 3.825465 5.541281 11 O 2.435305 3.497088 3.410429 3.242935 3.078936 12 O 2.325503 3.268333 3.620340 3.243700 2.805817 13 O 5.266326 2.439637 2.983523 4.451432 6.343953 14 O 5.092881 2.303766 3.560213 4.733808 6.128870 15 C 3.688026 3.992254 4.633358 4.551344 4.173334 16 H 4.314782 4.726343 5.416510 5.216634 4.627468 17 H 4.094115 3.534466 4.419840 4.685181 4.788808 18 H 4.005306 4.647281 5.129047 4.994339 4.404078 19 C 6.481041 3.667147 4.827998 6.098366 7.530383 20 H 7.002751 4.293199 5.558600 6.720927 8.001975 21 H 6.979123 3.992998 5.025929 6.400877 8.048482 22 H 6.645243 4.070966 5.115991 6.370382 7.697126 6 7 8 9 10 6 H 0.000000 7 H 3.127720 0.000000 8 H 3.602614 2.562795 0.000000 9 C 2.745367 3.782557 3.478587 0.000000 10 C 2.182290 2.723031 4.573048 4.191866 0.000000 11 O 3.440486 4.022989 4.255695 1.206318 4.364665 12 O 2.533252 4.632538 4.189113 1.378883 4.397271 13 O 3.326780 2.777603 5.052242 5.111067 1.208695 14 O 2.389834 4.025191 5.581949 4.505835 1.381353 15 C 3.222306 5.578702 5.559373 2.413018 4.748701 16 H 3.801568 6.427409 6.140774 3.239375 5.513670 17 H 2.816919 5.305976 5.731611 2.841779 3.997904 18 H 4.050374 5.971021 6.018362 2.586448 5.344535 19 C 3.840992 5.089808 6.924554 5.804143 2.416138 20 H 4.209803 5.956744 7.556458 6.263100 3.238031 21 H 4.361444 5.103478 7.108677 6.484361 2.580355 22 H 4.311896 5.300972 7.266560 5.811470 2.859711 11 12 13 14 15 11 O 0.000000 12 O 2.266156 0.000000 13 O 5.144764 5.499149 0.000000 14 O 4.653217 4.351360 2.268177 0.000000 15 C 2.694299 1.454157 5.866156 4.315275 0.000000 16 H 3.694641 2.006178 6.681702 4.958811 1.094795 17 H 2.985975 2.072752 5.107001 3.367926 1.095109 18 H 2.436446 2.108676 6.367264 4.978644 1.095656 19 C 5.769781 5.662653 2.698408 1.451463 5.394484 20 H 6.314334 5.884965 3.688262 2.006108 5.458980 21 H 6.482447 6.448842 2.417604 2.107603 6.341409 22 H 5.551238 5.799486 3.021908 2.069113 5.388794 16 17 18 19 20 16 H 0.000000 17 H 1.815354 0.000000 18 H 1.815507 1.804220 0.000000 19 C 6.012075 4.346662 5.948475 0.000000 20 H 5.901871 4.386065 6.090188 1.094750 0.000000 21 H 6.972840 5.329360 6.915287 1.096220 1.815032 22 H 6.110402 4.342311 5.751051 1.094406 1.814503 21 22 21 H 0.000000 22 H 1.803557 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3121816 0.5872662 0.4524895 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4964338527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000246 0.000142 -0.000084 Rot= 1.000000 -0.000005 -0.000025 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223618703983 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.68D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=4.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.79D-07 Max=9.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.59D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.38D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.46D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019128 0.000086320 0.000096119 2 6 -0.000011077 -0.000293717 0.000183317 3 6 0.000089995 -0.000167670 -0.000036098 4 6 0.000094270 -0.000070792 0.000043275 5 1 0.000003777 0.000022176 0.000011771 6 1 -0.000004095 -0.000032801 0.000047059 7 1 0.000015950 -0.000009246 -0.000030899 8 1 0.000016139 -0.000005034 0.000002833 9 6 -0.000283273 0.000027452 0.000118693 10 6 0.000119402 -0.000084337 -0.000019368 11 8 -0.001112281 -0.000068213 0.000104087 12 8 0.000183696 0.000193323 -0.000004494 13 8 0.000148742 0.000155195 -0.000418638 14 8 0.000357436 -0.000142918 0.000176077 15 6 -0.000168888 0.000081542 -0.000048932 16 1 0.000002789 0.000018544 -0.000013253 17 1 -0.000026347 -0.000005356 0.000020692 18 1 -0.000036443 0.000010131 -0.000025272 19 6 0.000500272 0.000214839 -0.000145899 20 1 0.000040730 0.000014088 -0.000005529 21 1 0.000015848 0.000025139 -0.000037534 22 1 0.000072486 0.000031334 -0.000018004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112281 RMS 0.000190968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 37 Maximum DWI gradient std dev = 0.013704791 at pt 71 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 20.68563 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334617 1.306763 -0.132097 2 6 0 0.652401 0.711229 -0.496777 3 6 0 0.077613 1.833667 -0.047901 4 6 0 -1.327030 2.161628 -0.334862 5 1 0 -3.378909 1.549221 -0.342678 6 1 0 0.130736 -0.011544 -1.139110 7 1 0 0.618708 2.558017 0.575984 8 1 0 -1.504668 3.174149 -0.714886 9 6 0 -2.121436 -0.053364 0.427472 10 6 0 2.025155 0.331571 -0.110779 11 8 0 -1.954412 -0.388887 1.574048 12 8 0 -2.146231 -0.960920 -0.610406 13 8 0 2.892912 0.975387 0.431057 14 8 0 2.204814 -0.991529 -0.464377 15 6 0 -1.892288 -2.351909 -0.271116 16 1 0 -2.331256 -2.893819 -1.115057 17 1 0 -0.807837 -2.492717 -0.212982 18 1 0 -2.371743 -2.614710 0.678385 19 6 0 3.460218 -1.611785 -0.082046 20 1 0 3.552930 -2.440852 -0.790937 21 1 0 4.290345 -0.901659 -0.173290 22 1 0 3.361051 -1.964196 0.949302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.067561 0.000000 3 C 2.470541 1.338559 0.000000 4 C 1.336840 2.459272 1.470689 0.000000 5 H 1.092555 4.120369 3.480711 2.141334 0.000000 6 H 2.971527 1.098693 2.144380 2.737621 3.922741 7 H 3.284683 2.136020 1.098498 2.184642 4.224045 8 H 2.124991 3.281233 2.178387 1.095980 2.508328 9 C 1.486105 3.022087 2.936440 2.473545 2.177762 10 C 4.467557 1.475665 2.460319 3.825763 5.544399 11 O 2.435307 3.506287 3.420467 3.246949 3.075597 12 O 2.325222 3.262106 3.615468 3.239957 2.809267 13 O 5.268208 2.439374 2.981938 4.449911 6.345368 14 O 5.098921 2.304434 3.560923 4.736358 6.135812 15 C 3.687935 3.988631 4.631348 4.549241 4.175401 16 H 4.314060 4.720260 5.412079 5.212938 4.629768 17 H 4.095565 3.532436 4.419149 4.684799 4.792129 18 H 4.004524 4.646324 5.129805 4.993145 4.404007 19 C 6.488493 3.667728 4.828491 6.100844 7.538803 20 H 7.010129 4.293624 5.558907 6.723454 8.010744 21 H 6.983477 3.992578 5.024425 6.400369 8.053133 22 H 6.656518 4.072570 5.118510 6.375704 7.709758 6 7 8 9 10 6 H 0.000000 7 H 3.127668 0.000000 8 H 3.605987 2.560212 0.000000 9 C 2.743757 3.788107 3.478825 0.000000 10 C 2.182663 2.721544 4.572181 4.199060 0.000000 11 O 3.442595 4.037490 4.258722 1.206280 4.381171 12 O 2.522978 4.629830 4.185846 1.378936 4.395522 13 O 3.327022 2.774478 5.048410 5.118792 1.208755 14 O 2.391116 4.024594 5.583536 4.515749 1.381268 15 C 3.212997 5.579431 5.557382 2.413264 4.751119 16 H 3.790711 6.425296 6.137069 3.239075 5.512715 17 H 2.809778 5.307299 5.731566 2.843619 4.001611 18 H 4.042544 5.975817 6.016968 2.585751 5.351267 19 C 3.842344 5.088657 6.925008 5.817486 2.415960 20 H 4.211197 5.955403 7.557335 6.275592 3.237752 21 H 4.362048 5.100165 7.105470 6.495495 2.579893 22 H 4.313844 5.301907 7.269616 5.829344 2.859883 11 12 13 14 15 11 O 0.000000 12 O 2.266243 0.000000 13 O 5.163742 5.497899 0.000000 14 O 4.670923 4.353602 2.268047 0.000000 15 C 2.694800 1.454117 5.870442 4.321369 0.000000 16 H 3.694318 2.006242 6.682302 4.961656 1.094804 17 H 2.989016 2.072595 5.112541 3.375327 1.095099 18 H 2.435296 2.108758 6.377034 4.988536 1.095670 19 C 5.792784 5.668780 2.697882 1.451528 5.406742 20 H 6.335182 5.890945 3.687761 2.006140 5.470697 21 H 6.504853 6.451673 2.416889 2.107664 6.351200 22 H 5.579073 5.811145 3.021403 2.069167 5.407154 16 17 18 19 20 16 H 0.000000 17 H 1.815331 0.000000 18 H 1.815482 1.804223 0.000000 19 C 6.020955 4.359987 5.966229 0.000000 20 H 5.910489 4.399206 6.106626 1.094749 0.000000 21 H 6.978626 5.340833 6.931328 1.096227 1.815044 22 H 6.126022 4.360031 5.775941 1.094397 1.814511 21 22 21 H 0.000000 22 H 1.803547 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3140894 0.5853986 0.4515265 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3856988790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000244 0.000140 -0.000082 Rot= 1.000000 -0.000004 -0.000025 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223692117840 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=4.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.76D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=9.41D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.60D-07 Max=1.60D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.38D-08 Max=2.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=2.44D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017007 0.000081467 0.000090506 2 6 -0.000005066 -0.000277315 0.000174052 3 6 0.000086857 -0.000162111 -0.000028942 4 6 0.000091982 -0.000069533 0.000043369 5 1 0.000003950 0.000021223 0.000010823 6 1 -0.000003233 -0.000030738 0.000044159 7 1 0.000015090 -0.000009261 -0.000028249 8 1 0.000015749 -0.000005000 0.000002858 9 6 -0.000275064 0.000024654 0.000115689 10 6 0.000117749 -0.000079003 -0.000019869 11 8 -0.001088347 -0.000062004 0.000090617 12 8 0.000185721 0.000182551 0.000003029 13 8 0.000145402 0.000146478 -0.000401822 14 8 0.000344803 -0.000133482 0.000164257 15 6 -0.000159925 0.000076514 -0.000040160 16 1 0.000004208 0.000017796 -0.000012005 17 1 -0.000026369 -0.000005206 0.000021575 18 1 -0.000035339 0.000010113 -0.000025298 19 6 0.000476641 0.000205560 -0.000144362 20 1 0.000038207 0.000012955 -0.000004825 21 1 0.000014507 0.000023049 -0.000037195 22 1 0.000069485 0.000031292 -0.000018207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088347 RMS 0.000184893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.014336327 at pt 71 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 20.86094 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334992 1.308328 -0.130507 2 6 0 0.652348 0.705995 -0.493587 3 6 0 0.079167 1.830719 -0.048361 4 6 0 -1.325230 2.160368 -0.334058 5 1 0 -3.378711 1.554137 -0.340422 6 1 0 0.128832 -0.019943 -1.130818 7 1 0 0.622735 2.557288 0.570922 8 1 0 -1.501106 3.173240 -0.714259 9 6 0 -2.126741 -0.052557 0.428863 10 6 0 2.027186 0.329980 -0.111286 11 8 0 -1.969709 -0.389962 1.576261 12 8 0 -2.143593 -0.958432 -0.610709 13 8 0 2.895253 0.977634 0.425589 14 8 0 2.209449 -0.993387 -0.462221 15 6 0 -1.895280 -2.350490 -0.271797 16 1 0 -2.330895 -2.890263 -1.118850 17 1 0 -0.811538 -2.494119 -0.207823 18 1 0 -2.380681 -2.613357 0.674675 19 6 0 3.469168 -1.608058 -0.084850 20 1 0 3.561334 -2.438432 -0.792280 21 1 0 4.296140 -0.895035 -0.182019 22 1 0 3.376630 -1.958389 0.947813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.069011 0.000000 3 C 2.471397 1.338568 0.000000 4 C 1.336796 2.459973 1.470586 0.000000 5 H 1.092628 4.122164 3.481195 2.141107 0.000000 6 H 2.972432 1.098689 2.144558 2.739139 3.924960 7 H 3.286343 2.135730 1.098581 2.184285 4.224740 8 H 2.124624 3.282279 2.177854 1.096082 2.507319 9 C 1.486026 3.024838 2.939473 2.474167 2.177314 10 C 4.470586 1.475711 2.459869 3.826048 5.547503 11 O 2.435299 3.515760 3.430556 3.250977 3.072211 12 O 2.324958 3.255967 3.610577 3.236228 2.812753 13 O 5.270111 2.439118 2.980390 4.448416 6.346791 14 O 5.104887 2.305092 3.561594 4.738835 6.142658 15 C 3.687853 3.985185 4.629349 4.547161 4.177486 16 H 4.313352 4.714208 5.407589 5.209235 4.632122 17 H 4.097011 3.530631 4.418485 4.684450 4.795450 18 H 4.003751 4.645664 5.130638 4.991990 4.403918 19 C 6.495819 3.668294 4.828936 6.103228 7.547068 20 H 7.017323 4.294048 5.559186 6.725879 8.019290 21 H 6.987801 3.992191 5.022993 6.399875 8.057721 22 H 6.667596 4.074100 5.120836 6.380818 7.722177 6 7 8 9 10 6 H 0.000000 7 H 3.127615 0.000000 8 H 3.609244 2.557692 0.000000 9 C 2.742495 3.793558 3.479068 0.000000 10 C 2.183035 2.720072 4.571275 4.206329 0.000000 11 O 3.445151 4.051882 4.261746 1.206244 4.397874 12 O 2.513004 4.626998 4.182611 1.378987 4.393726 13 O 3.327258 2.771420 5.044593 5.126571 1.208814 14 O 2.392401 4.023970 5.585027 4.525675 1.381186 15 C 3.204122 5.580041 5.555425 2.413503 4.753570 16 H 3.780097 6.423011 6.133377 3.238776 5.511626 17 H 2.803170 5.308512 5.731575 2.845409 4.005398 18 H 4.035251 5.980538 6.015604 2.585073 5.358196 19 C 3.843696 5.087467 6.925359 5.830753 2.415781 20 H 4.212573 5.954066 7.558126 6.287908 3.237510 21 H 4.362620 5.096995 7.102267 6.506638 2.579499 22 H 4.315839 5.302577 7.272442 5.847101 2.859951 11 12 13 14 15 11 O 0.000000 12 O 2.266326 0.000000 13 O 5.182877 5.496566 0.000000 14 O 4.688805 4.355714 2.267918 0.000000 15 C 2.695279 1.454079 5.874688 4.327447 0.000000 16 H 3.693993 2.006305 6.682705 4.964275 1.094813 17 H 2.991955 2.072443 5.118065 3.382792 1.095088 18 H 2.434182 2.108838 6.386919 4.998613 1.095683 19 C 5.815877 5.674647 2.697356 1.451592 5.418806 20 H 6.355993 5.896572 3.687326 2.006163 5.482087 21 H 6.527442 6.454297 2.416311 2.107715 6.360825 22 H 5.606982 5.822522 3.020707 2.069235 5.425332 16 17 18 19 20 16 H 0.000000 17 H 1.815309 0.000000 18 H 1.815458 1.804225 0.000000 19 C 6.029423 4.373176 5.983998 0.000000 20 H 5.918544 4.412109 6.122916 1.094748 0.000000 21 H 6.983994 5.352206 6.947409 1.096233 1.815057 22 H 6.141281 4.377585 5.800881 1.094389 1.814519 21 22 21 H 0.000000 22 H 1.803535 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160006 0.5835425 0.4505635 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2748714216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000243 0.000137 -0.000080 Rot= 1.000000 -0.000004 -0.000025 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223763011570 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.69D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=4.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.74D-07 Max=9.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.60D-07 Max=1.60D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.38D-08 Max=2.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.42D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015004 0.000076744 0.000085135 2 6 0.000000407 -0.000261446 0.000164961 3 6 0.000083732 -0.000156415 -0.000022196 4 6 0.000089594 -0.000068118 0.000043439 5 1 0.000004103 0.000020283 0.000009921 6 1 -0.000002452 -0.000028769 0.000041356 7 1 0.000014265 -0.000009223 -0.000025719 8 1 0.000015341 -0.000004952 0.000002887 9 6 -0.000266765 0.000021908 0.000112767 10 6 0.000115844 -0.000073889 -0.000020329 11 8 -0.001063536 -0.000055922 0.000077236 12 8 0.000187362 0.000172073 0.000010361 13 8 0.000141892 0.000137955 -0.000385023 14 8 0.000332176 -0.000124413 0.000152602 15 6 -0.000150991 0.000071618 -0.000031773 16 1 0.000005611 0.000017073 -0.000010739 17 1 -0.000026440 -0.000005026 0.000022375 18 1 -0.000034167 0.000010103 -0.000025384 19 6 0.000453545 0.000196340 -0.000142573 20 1 0.000035782 0.000011877 -0.000004090 21 1 0.000013177 0.000020984 -0.000036799 22 1 0.000066523 0.000031214 -0.000018416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063536 RMS 0.000178850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 39 Maximum DWI gradient std dev = 0.015061351 at pt 71 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 21.03625 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335341 1.309863 -0.128968 2 6 0 0.652388 0.700890 -0.490455 3 6 0 0.080726 1.827767 -0.048713 4 6 0 -1.323414 2.159091 -0.333221 5 1 0 -3.378463 1.559016 -0.338291 6 1 0 0.127111 -0.028076 -1.122755 7 1 0 0.626661 2.556430 0.566157 8 1 0 -1.497515 3.172314 -0.713600 9 6 0 -2.132071 -0.051761 0.430222 10 6 0 2.029258 0.328434 -0.111816 11 8 0 -1.985191 -0.390995 1.578390 12 8 0 -2.140835 -0.956009 -0.610930 13 8 0 2.897616 0.979832 0.420164 14 8 0 2.214070 -0.995181 -0.460154 15 6 0 -1.898206 -2.349110 -0.272343 16 1 0 -2.330237 -2.886772 -1.122580 17 1 0 -0.815228 -2.495551 -0.202275 18 1 0 -2.389759 -2.612007 0.670954 19 6 0 3.477985 -1.604373 -0.087722 20 1 0 3.569460 -2.436194 -0.793539 21 1 0 4.301851 -0.888609 -0.190985 22 1 0 3.392093 -1.952396 0.946286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.070512 0.000000 3 C 2.472255 1.338576 0.000000 4 C 1.336752 2.460664 1.470486 0.000000 5 H 1.092702 4.123990 3.481676 2.140875 0.000000 6 H 2.973442 1.098686 2.144731 2.740636 3.927250 7 H 3.287945 2.135444 1.098662 2.183930 4.225385 8 H 2.124258 3.283263 2.177321 1.096184 2.506303 9 C 1.485944 3.027761 2.942528 2.474801 2.176858 10 C 4.473613 1.475758 2.459423 3.826321 5.550592 11 O 2.435281 3.525501 3.440695 3.255019 3.068781 12 O 2.324714 3.249911 3.605666 3.232514 2.816276 13 O 5.272031 2.438870 2.978878 4.446947 6.348219 14 O 5.110779 2.305738 3.562230 4.741238 6.149407 15 C 3.687780 3.981909 4.627362 4.545104 4.179588 16 H 4.312660 4.708178 5.403037 5.205527 4.634535 17 H 4.098450 3.529047 4.417849 4.684132 4.798770 18 H 4.002986 4.645300 5.131550 4.990876 4.403810 19 C 6.503017 3.668846 4.829335 6.105519 7.555177 20 H 7.024335 4.294470 5.559443 6.728206 8.027615 21 H 6.992098 3.991838 5.021637 6.399399 8.062245 22 H 6.678472 4.075553 5.122968 6.385723 7.734376 6 7 8 9 10 6 H 0.000000 7 H 3.127562 0.000000 8 H 3.612383 2.555233 0.000000 9 C 2.741569 3.798912 3.479317 0.000000 10 C 2.183406 2.718620 4.570331 4.213669 0.000000 11 O 3.448147 4.066165 4.264765 1.206210 4.414768 12 O 2.503318 4.624045 4.179409 1.379036 4.391876 13 O 3.327489 2.768432 5.040792 5.134397 1.208871 14 O 2.393687 4.023323 5.586423 4.535610 1.381105 15 C 3.195670 5.580534 5.553502 2.413732 4.756046 16 H 3.769708 6.420554 6.129699 3.238480 5.510388 17 H 2.797091 5.309618 5.731637 2.847146 4.009260 18 H 4.028490 5.985191 6.014272 2.584418 5.365317 19 C 3.845045 5.086245 6.925610 5.843937 2.415602 20 H 4.213928 5.952742 7.558836 6.300046 3.237304 21 H 4.363160 5.093975 7.099075 6.517788 2.579174 22 H 4.317875 5.302982 7.275035 5.864735 2.859909 11 12 13 14 15 11 O 0.000000 12 O 2.266404 0.000000 13 O 5.202160 5.495145 0.000000 14 O 4.706857 4.357690 2.267790 0.000000 15 C 2.695736 1.454042 5.878889 4.333499 0.000000 16 H 3.693670 2.006366 6.682898 4.966654 1.094821 17 H 2.994785 2.072298 5.123566 3.390319 1.095078 18 H 2.433107 2.108914 6.396916 5.008870 1.095696 19 C 5.839051 5.680252 2.696830 1.451655 5.430668 20 H 6.376758 5.901844 3.686961 2.006177 5.493142 21 H 6.550207 6.456709 2.415874 2.107756 6.370274 22 H 5.634954 5.833609 3.019813 2.069316 5.443317 16 17 18 19 20 16 H 0.000000 17 H 1.815287 0.000000 18 H 1.815435 1.804228 0.000000 19 C 6.037460 4.386229 6.001778 0.000000 20 H 5.926020 4.424772 6.139051 1.094748 0.000000 21 H 6.988927 5.363477 6.963525 1.096237 1.815072 22 H 6.156161 4.394970 5.825865 1.094381 1.814528 21 22 21 H 0.000000 22 H 1.803521 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3179157 0.5816989 0.4496010 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1640430831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000241 0.000135 -0.000078 Rot= 1.000000 -0.000003 -0.000025 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223831413208 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.70D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=4.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.74D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.72D-07 Max=9.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.59D-07 Max=1.60D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.38D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013127 0.000072165 0.000080011 2 6 0.000005342 -0.000246126 0.000156064 3 6 0.000080622 -0.000150615 -0.000015888 4 6 0.000087107 -0.000066559 0.000043465 5 1 0.000004237 0.000019356 0.000009069 6 1 -0.000001749 -0.000026893 0.000038655 7 1 0.000013473 -0.000009137 -0.000023314 8 1 0.000014916 -0.000004888 0.000002919 9 6 -0.000258387 0.000019219 0.000109955 10 6 0.000113681 -0.000069012 -0.000020733 11 8 -0.001037890 -0.000049973 0.000063975 12 8 0.000188632 0.000161921 0.000017487 13 8 0.000138204 0.000129624 -0.000368264 14 8 0.000319560 -0.000115725 0.000141151 15 6 -0.000142064 0.000066868 -0.000023791 16 1 0.000006999 0.000016380 -0.000009454 17 1 -0.000026561 -0.000004814 0.000023088 18 1 -0.000032923 0.000010100 -0.000025532 19 6 0.000431017 0.000187199 -0.000140550 20 1 0.000033451 0.000010862 -0.000003329 21 1 0.000011855 0.000018947 -0.000036349 22 1 0.000063604 0.000031100 -0.000018637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037890 RMS 0.000172845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 41 Maximum DWI gradient std dev = 0.015890320 at pt 71 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 21.21156 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335664 1.311367 -0.127477 2 6 0 0.652519 0.695912 -0.487383 3 6 0 0.082287 1.824815 -0.048955 4 6 0 -1.321580 2.157800 -0.332352 5 1 0 -3.378168 1.563856 -0.336281 6 1 0 0.125565 -0.035944 -1.114925 7 1 0 0.630488 2.555451 0.561688 8 1 0 -1.493898 3.171373 -0.712908 9 6 0 -2.137423 -0.050975 0.431550 10 6 0 2.031366 0.326931 -0.112368 11 8 0 -2.000857 -0.391985 1.580430 12 8 0 -2.137954 -0.953651 -0.611066 13 8 0 2.900000 0.981979 0.414787 14 8 0 2.218675 -0.996914 -0.458183 15 6 0 -1.901060 -2.347768 -0.272753 16 1 0 -2.329265 -2.883348 -1.126244 17 1 0 -0.818904 -2.497007 -0.196331 18 1 0 -2.398972 -2.610662 0.667219 19 6 0 3.486668 -1.600733 -0.090659 20 1 0 3.577308 -2.434145 -0.794705 21 1 0 4.307476 -0.882387 -0.200190 22 1 0 3.407434 -1.946214 0.944723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.072060 0.000000 3 C 2.473112 1.338583 0.000000 4 C 1.336708 2.461345 1.470387 0.000000 5 H 1.092778 4.125845 3.482155 2.140639 0.000000 6 H 2.974550 1.098683 2.144899 2.742109 3.929604 7 H 3.289491 2.135163 1.098744 2.183576 4.225983 8 H 2.123892 3.284185 2.176789 1.096287 2.505280 9 C 1.485862 3.030850 2.945604 2.475445 2.176394 10 C 4.476639 1.475805 2.458980 3.826581 5.553663 11 O 2.435253 3.535502 3.450882 3.259073 3.065304 12 O 2.324490 3.243932 3.600737 3.228819 2.819836 13 O 5.273967 2.438630 2.977404 4.445505 6.349652 14 O 5.116593 2.306372 3.562832 4.743570 6.156058 15 C 3.687717 3.978796 4.625387 4.543071 4.181709 16 H 4.311985 4.702157 5.398420 5.201813 4.637010 17 H 4.099880 3.527680 4.417240 4.683846 4.802086 18 H 4.002232 4.645227 5.132544 4.989804 4.403684 19 C 6.510087 3.669382 4.829692 6.107719 7.563129 20 H 7.031166 4.294892 5.559681 6.730441 8.035721 21 H 6.996367 3.991518 5.020362 6.398943 8.066706 22 H 6.689143 4.076925 5.124906 6.390417 7.746352 6 7 8 9 10 6 H 0.000000 7 H 3.127508 0.000000 8 H 3.615406 2.552836 0.000000 9 C 2.740971 3.804172 3.479573 0.000000 10 C 2.183776 2.717188 4.569352 4.221073 0.000000 11 O 3.451576 4.080342 4.267778 1.206178 4.431842 12 O 2.493908 4.620976 4.176242 1.379083 4.389968 13 O 3.327714 2.765516 5.037011 5.142267 1.208927 14 O 2.394970 4.022656 5.587727 4.545549 1.381028 15 C 3.187631 5.580913 5.551615 2.413953 4.758541 16 H 3.759525 6.417927 6.126037 3.238188 5.508987 17 H 2.791535 5.310618 5.731753 2.848824 4.013193 18 H 4.022250 5.989782 6.012972 2.583785 5.372625 19 C 3.846388 5.084996 6.925765 5.857035 2.415422 20 H 4.215263 5.951438 7.559474 6.312001 3.237138 21 H 4.363667 5.091112 7.095899 6.528940 2.578922 22 H 4.319948 5.303125 7.277396 5.882238 2.859755 11 12 13 14 15 11 O 0.000000 12 O 2.266477 0.000000 13 O 5.221580 5.493634 0.000000 14 O 4.725074 4.359525 2.267663 0.000000 15 C 2.696171 1.454008 5.883035 4.339517 0.000000 16 H 3.693349 2.006425 6.682870 4.968772 1.094830 17 H 2.997500 2.072160 5.129041 3.397901 1.095068 18 H 2.432072 2.108987 6.407019 5.019300 1.095708 19 C 5.862298 5.685588 2.696304 1.451716 5.442319 20 H 6.397469 5.906760 3.686668 2.006182 5.503855 21 H 6.573139 6.458906 2.415584 2.107787 6.379539 22 H 5.662982 5.844398 3.018714 2.069412 5.461099 16 17 18 19 20 16 H 0.000000 17 H 1.815265 0.000000 18 H 1.815414 1.804231 0.000000 19 C 6.045049 4.399139 6.019559 0.000000 20 H 5.932901 4.437194 6.155023 1.094747 0.000000 21 H 6.993408 5.374643 6.979669 1.096240 1.815088 22 H 6.170644 4.412178 5.850885 1.094373 1.814537 21 22 21 H 0.000000 22 H 1.803504 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3198354 0.5798687 0.4486396 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0533201713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000240 0.000133 -0.000075 Rot= 1.000000 -0.000003 -0.000025 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223897352434 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.71D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.69D-07 Max=9.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.59D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.38D-08 Max=2.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.39D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011376 0.000067743 0.000075142 2 6 0.000009745 -0.000231367 0.000147381 3 6 0.000077519 -0.000144737 -0.000010037 4 6 0.000084528 -0.000064871 0.000043430 5 1 0.000004350 0.000018443 0.000008267 6 1 -0.000001120 -0.000025106 0.000036059 7 1 0.000012714 -0.000009010 -0.000021040 8 1 0.000014475 -0.000004811 0.000002952 9 6 -0.000249955 0.000016590 0.000107241 10 6 0.000111250 -0.000064395 -0.000021086 11 8 -0.001011449 -0.000044171 0.000050889 12 8 0.000189546 0.000152132 0.000024403 13 8 0.000134339 0.000121491 -0.000351558 14 8 0.000306964 -0.000107434 0.000129950 15 6 -0.000133134 0.000062284 -0.000016227 16 1 0.000008372 0.000015719 -0.000008148 17 1 -0.000026730 -0.000004567 0.000023710 18 1 -0.000031601 0.000010104 -0.000025744 19 6 0.000409069 0.000178160 -0.000138323 20 1 0.000031216 0.000009916 -0.000002545 21 1 0.000010540 0.000016939 -0.000035844 22 1 0.000060736 0.000030950 -0.000018873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011449 RMS 0.000166883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 44 Maximum DWI gradient std dev = 0.016839216 at pt 95 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 21.38687 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335962 1.312841 -0.126036 2 6 0 0.652737 0.691061 -0.484372 3 6 0 0.083851 1.821866 -0.049089 4 6 0 -1.319733 2.156495 -0.331451 5 1 0 -3.377826 1.568656 -0.334392 6 1 0 0.124187 -0.043553 -1.107328 7 1 0 0.634218 2.554357 0.557513 8 1 0 -1.490258 3.170417 -0.712180 9 6 0 -2.142796 -0.050199 0.432844 10 6 0 2.033508 0.325472 -0.112943 11 8 0 -2.016699 -0.392932 1.582378 12 8 0 -2.134948 -0.951357 -0.611114 13 8 0 2.902401 0.984072 0.409463 14 8 0 2.223259 -0.998584 -0.456309 15 6 0 -1.903835 -2.346465 -0.273026 16 1 0 -2.327964 -2.879994 -1.129841 17 1 0 -0.822564 -2.498483 -0.189982 18 1 0 -2.408316 -2.609323 0.663461 19 6 0 3.495214 -1.597140 -0.093663 20 1 0 3.584877 -2.432289 -0.795773 21 1 0 4.313012 -0.876375 -0.209635 22 1 0 3.422651 -1.939842 0.943123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.073653 0.000000 3 C 2.473969 1.338589 0.000000 4 C 1.336664 2.462015 1.470290 0.000000 5 H 1.092855 4.127724 3.482631 2.140399 0.000000 6 H 2.975749 1.098680 2.145061 2.743557 3.932015 7 H 3.290983 2.134886 1.098824 2.183225 4.226534 8 H 2.123528 3.285046 2.176258 1.096390 2.504252 9 C 1.485779 3.034099 2.948701 2.476101 2.175923 10 C 4.479658 1.475853 2.458543 3.826828 5.556714 11 O 2.435214 3.545756 3.461116 3.263140 3.061780 12 O 2.324286 3.238023 3.595790 3.225141 2.823435 13 O 5.275917 2.438398 2.975969 4.444090 6.351087 14 O 5.122330 2.306995 3.563401 4.745830 6.162607 15 C 3.687664 3.975839 4.623421 4.541062 4.183848 16 H 4.311329 4.696131 5.393733 5.198094 4.639550 17 H 4.101300 3.526524 4.416656 4.683590 4.805396 18 H 4.001489 4.645439 5.133620 4.988776 4.403540 19 C 6.517028 3.669904 4.830009 6.109831 7.570924 20 H 7.037819 4.295315 5.559906 6.732587 8.043610 21 H 7.000609 3.991234 5.019171 6.398512 8.071104 22 H 6.699603 4.078213 5.126648 6.394898 7.758098 6 7 8 9 10 6 H 0.000000 7 H 3.127454 0.000000 8 H 3.618312 2.550499 0.000000 9 C 2.740691 3.809338 3.479835 0.000000 10 C 2.184144 2.715779 4.568339 4.228537 0.000000 11 O 3.455427 4.094413 4.270784 1.206149 4.449089 12 O 2.484760 4.617792 4.173112 1.379129 4.387994 13 O 3.327933 2.762674 5.033253 5.150172 1.208982 14 O 2.396249 4.021974 5.588939 4.555487 1.380952 15 C 3.179990 5.581179 5.549765 2.414165 4.761044 16 H 3.749526 6.415127 6.122390 3.237902 5.507406 17 H 2.786493 5.311511 5.731922 2.850442 4.017188 18 H 4.016521 5.994316 6.011706 2.583176 5.380113 19 C 3.847722 5.083725 6.925828 5.870041 2.415242 20 H 4.216574 5.950161 7.560046 6.323771 3.237012 21 H 4.364138 5.088415 7.092744 6.540092 2.578745 22 H 4.322051 5.303007 7.279523 5.899605 2.859483 11 12 13 14 15 11 O 0.000000 12 O 2.266546 0.000000 13 O 5.241127 5.492026 0.000000 14 O 4.743448 4.361211 2.267536 0.000000 15 C 2.696581 1.453975 5.887119 4.345489 0.000000 16 H 3.693033 2.006482 6.682603 4.970611 1.094838 17 H 3.000093 2.072029 5.134480 3.405534 1.095058 18 H 2.431082 2.109057 6.417220 5.029896 1.095720 19 C 5.885610 5.690652 2.695778 1.451775 5.453749 20 H 6.418117 5.911316 3.686447 2.006178 5.514217 21 H 6.596231 6.460882 2.415444 2.107808 6.388612 22 H 5.691055 5.854884 3.017405 2.069522 5.478669 16 17 18 19 20 16 H 0.000000 17 H 1.815245 0.000000 18 H 1.815393 1.804234 0.000000 19 C 6.052171 4.411905 6.037335 0.000000 20 H 5.939169 4.449371 6.170824 1.094747 0.000000 21 H 6.997416 5.385700 6.995832 1.096242 1.815105 22 H 6.184710 4.429205 5.875934 1.094365 1.814547 21 22 21 H 0.000000 22 H 1.803485 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3217604 0.5780530 0.4476797 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9428227789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000239 0.000131 -0.000073 Rot= 1.000000 -0.000002 -0.000025 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223960860374 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.72D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.72D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.67D-07 Max=9.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.58D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.38D-08 Max=2.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=2.37D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009766 0.000063476 0.000070532 2 6 0.000013621 -0.000217178 0.000138916 3 6 0.000074430 -0.000138813 -0.000004655 4 6 0.000081854 -0.000063065 0.000043323 5 1 0.000004446 0.000017549 0.000007515 6 1 -0.000000563 -0.000023409 0.000033571 7 1 0.000011986 -0.000008847 -0.000018898 8 1 0.000014020 -0.000004722 0.000002978 9 6 -0.000241471 0.000014037 0.000104660 10 6 0.000108587 -0.000060015 -0.000021361 11 8 -0.000984272 -0.000038523 0.000038002 12 8 0.000190110 0.000142726 0.000031091 13 8 0.000130272 0.000113538 -0.000334942 14 8 0.000294393 -0.000099565 0.000119028 15 6 -0.000124182 0.000057875 -0.000009095 16 1 0.000009733 0.000015097 -0.000006814 17 1 -0.000026949 -0.000004287 0.000024239 18 1 -0.000030199 0.000010116 -0.000026023 19 6 0.000387721 0.000169238 -0.000135909 20 1 0.000029078 0.000009042 -0.000001741 21 1 0.000009230 0.000014963 -0.000035286 22 1 0.000057921 0.000030766 -0.000019130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984272 RMS 0.000160970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 45 Maximum DWI gradient std dev = 0.017910690 at pt 95 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 21.56218 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336237 1.314286 -0.124641 2 6 0 0.653039 0.686338 -0.481424 3 6 0 0.085416 1.818922 -0.049118 4 6 0 -1.317873 2.155180 -0.330515 5 1 0 -3.377439 1.573414 -0.332620 6 1 0 0.122971 -0.050907 -1.099967 7 1 0 0.637851 2.553156 0.553630 8 1 0 -1.486598 3.169451 -0.711416 9 6 0 -2.148186 -0.049432 0.434104 10 6 0 2.035680 0.324054 -0.113541 11 8 0 -2.032713 -0.393834 1.584227 12 8 0 -2.131815 -0.949129 -0.611073 13 8 0 2.904816 0.986110 0.404197 14 8 0 2.227819 -1.000193 -0.454538 15 6 0 -1.906522 -2.345199 -0.273159 16 1 0 -2.326315 -2.876710 -1.133368 17 1 0 -0.826204 -2.499972 -0.183221 18 1 0 -2.417784 -2.607991 0.659675 19 6 0 3.503620 -1.593597 -0.096731 20 1 0 3.592166 -2.430632 -0.796734 21 1 0 4.318457 -0.870577 -0.219324 22 1 0 3.437739 -1.933279 0.941486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.075285 0.000000 3 C 2.474826 1.338594 0.000000 4 C 1.336620 2.462674 1.470195 0.000000 5 H 1.092934 4.129624 3.483103 2.140156 0.000000 6 H 2.977031 1.098679 2.145216 2.744978 3.934477 7 H 3.292422 2.134614 1.098903 2.182877 4.227042 8 H 2.123164 3.285847 2.175728 1.096494 2.503217 9 C 1.485694 3.037500 2.951817 2.476767 2.175444 10 C 4.482671 1.475901 2.458111 3.827064 5.559743 11 O 2.435165 3.556254 3.471393 3.267217 3.058211 12 O 2.324102 3.232177 3.590823 3.221482 2.827072 13 O 5.277878 2.438173 2.974573 4.442705 6.352523 14 O 5.127987 2.307605 3.563940 4.748020 6.169054 15 C 3.687621 3.973026 4.621463 4.539076 4.186008 16 H 4.310693 4.690084 5.388970 5.194367 4.642161 17 H 4.102706 3.525571 4.416093 4.683361 4.808699 18 H 4.000757 4.645929 5.134779 4.987793 4.403377 19 C 6.523840 3.670409 4.830287 6.111855 7.578559 20 H 7.044294 4.295741 5.560121 6.734650 8.051284 21 H 7.004823 3.990986 5.018069 6.398108 8.075440 22 H 6.709851 4.079414 5.128195 6.399166 7.769613 6 7 8 9 10 6 H 0.000000 7 H 3.127399 0.000000 8 H 3.621103 2.548224 0.000000 9 C 2.740717 3.814413 3.480103 0.000000 10 C 2.184510 2.714395 4.567295 4.236052 0.000000 11 O 3.459692 4.108380 4.273782 1.206122 4.466497 12 O 2.475859 4.614496 4.170020 1.379173 4.385948 13 O 3.328148 2.759908 5.029521 5.158106 1.209036 14 O 2.397521 4.021280 5.590064 4.565419 1.380879 15 C 3.172732 5.581334 5.547952 2.414367 4.763543 16 H 3.739690 6.412151 6.118760 3.237622 5.505627 17 H 2.781956 5.312297 5.732143 2.851994 4.021238 18 H 4.011291 5.998798 6.010476 2.582593 5.387772 19 C 3.849047 5.082436 6.925802 5.882953 2.415060 20 H 4.217862 5.948916 7.560559 6.335354 3.236927 21 H 4.364573 5.085889 7.089615 6.551238 2.578644 22 H 4.324181 5.302632 7.281417 5.916830 2.859091 11 12 13 14 15 11 O 0.000000 12 O 2.266609 0.000000 13 O 5.260789 5.490316 0.000000 14 O 4.761971 4.362742 2.267410 0.000000 15 C 2.696968 1.453945 5.891129 4.351404 0.000000 16 H 3.692722 2.006537 6.682081 4.972149 1.094847 17 H 3.002558 2.071905 5.139877 3.413211 1.095048 18 H 2.430137 2.109123 6.427511 5.040647 1.095732 19 C 5.908979 5.695437 2.695252 1.451834 5.464948 20 H 6.438695 5.915512 3.686301 2.006165 5.524219 21 H 6.619474 6.462634 2.415460 2.107817 6.397482 22 H 5.719166 5.865059 3.015878 2.069647 5.496014 16 17 18 19 20 16 H 0.000000 17 H 1.815225 0.000000 18 H 1.815373 1.804236 0.000000 19 C 6.058806 4.424519 6.055094 0.000000 20 H 5.944806 4.461301 6.186444 1.094748 0.000000 21 H 7.000931 5.396645 7.012004 1.096243 1.815124 22 H 6.198338 4.446045 5.901001 1.094357 1.814557 21 22 21 H 0.000000 22 H 1.803463 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3236917 0.5762531 0.4467222 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8326853397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000237 0.000129 -0.000070 Rot= 1.000000 -0.000002 -0.000025 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224021969402 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.72D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=4.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.65D-07 Max=9.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.58D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=2.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008296 0.000059381 0.000066178 2 6 0.000016990 -0.000203564 0.000130687 3 6 0.000071349 -0.000132872 0.000000249 4 6 0.000079093 -0.000061154 0.000043127 5 1 0.000004522 0.000016675 0.000006815 6 1 -0.000000074 -0.000021798 0.000031189 7 1 0.000011288 -0.000008652 -0.000016890 8 1 0.000013553 -0.000004621 0.000003000 9 6 -0.000232964 0.000011554 0.000102208 10 6 0.000105672 -0.000055901 -0.000021567 11 8 -0.000956411 -0.000033038 0.000025356 12 8 0.000190336 0.000133731 0.000037548 13 8 0.000126023 0.000105778 -0.000318428 14 8 0.000281865 -0.000092114 0.000108417 15 6 -0.000115200 0.000053652 -0.000002394 16 1 0.000011079 0.000014514 -0.000005457 17 1 -0.000027217 -0.000003969 0.000024669 18 1 -0.000028713 0.000010135 -0.000026367 19 6 0.000366979 0.000160453 -0.000133329 20 1 0.000027036 0.000008247 -0.000000921 21 1 0.000007924 0.000013016 -0.000034676 22 1 0.000055163 0.000030547 -0.000019413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956411 RMS 0.000155110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 47 Maximum DWI gradient std dev = 0.019121335 at pt 95 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 21.73748 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336488 1.315702 -0.123293 2 6 0 0.653419 0.681739 -0.478541 3 6 0 0.086980 1.815988 -0.049042 4 6 0 -1.316002 2.153857 -0.329546 5 1 0 -3.377009 1.578129 -0.330962 6 1 0 0.121909 -0.058008 -1.092841 7 1 0 0.641389 2.551853 0.550036 8 1 0 -1.482923 3.168475 -0.710613 9 6 0 -2.153590 -0.048674 0.435331 10 6 0 2.037878 0.322676 -0.114161 11 8 0 -2.048892 -0.394689 1.585975 12 8 0 -2.128550 -0.946965 -0.610938 13 8 0 2.907241 0.988089 0.398996 14 8 0 2.232353 -1.001742 -0.452873 15 6 0 -1.909112 -2.343969 -0.273152 16 1 0 -2.324297 -2.873498 -1.136823 17 1 0 -0.829820 -2.501466 -0.176039 18 1 0 -2.427370 -2.606667 0.655854 19 6 0 3.511883 -1.590107 -0.099864 20 1 0 3.599175 -2.429180 -0.797583 21 1 0 4.323808 -0.864999 -0.229258 22 1 0 3.452695 -1.926522 0.939810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.076955 0.000000 3 C 2.475681 1.338597 0.000000 4 C 1.336576 2.463321 1.470101 0.000000 5 H 1.093013 4.131542 3.483572 2.139909 0.000000 6 H 2.978392 1.098678 2.145367 2.746371 3.936982 7 H 3.293811 2.134348 1.098982 2.182532 4.227506 8 H 2.122801 3.286589 2.175200 1.096597 2.502178 9 C 1.485609 3.041047 2.954951 2.477444 2.174959 10 C 4.485673 1.475949 2.457686 3.827287 5.562748 11 O 2.435106 3.566989 3.481713 3.271304 3.054595 12 O 2.323940 3.226384 3.585834 3.217842 2.830749 13 O 5.279849 2.437957 2.973218 4.441348 6.353957 14 O 5.133564 2.308203 3.564450 4.750141 6.175398 15 C 3.687587 3.970347 4.619508 4.537113 4.188188 16 H 4.310080 4.683998 5.384125 5.190630 4.644846 17 H 4.104096 3.524812 4.415548 4.683158 4.811993 18 H 4.000038 4.646690 5.136021 4.986856 4.403196 19 C 6.530522 3.670899 4.830530 6.113795 7.586037 20 H 7.050596 4.296171 5.560330 6.736635 8.058747 21 H 7.009010 3.990776 5.017058 6.397734 8.079715 22 H 6.719884 4.080527 5.129547 6.403221 7.780893 6 7 8 9 10 6 H 0.000000 7 H 3.127344 0.000000 8 H 3.623779 2.546009 0.000000 9 C 2.741038 3.819398 3.480378 0.000000 10 C 2.184874 2.713037 4.566220 4.243613 0.000000 11 O 3.464359 4.122243 4.276771 1.206097 4.484057 12 O 2.467192 4.611089 4.166967 1.379214 4.383822 13 O 3.328359 2.757219 5.025819 5.166063 1.209088 14 O 2.398785 4.020577 5.591102 4.575341 1.380808 15 C 3.165841 5.581376 5.546174 2.414559 4.766026 16 H 3.729992 6.408995 6.115145 3.237351 5.503630 17 H 2.777913 5.312972 5.732412 2.853477 4.025333 18 H 4.006546 6.003232 6.009282 2.582037 5.395592 19 C 3.850358 5.081136 6.925692 5.895764 2.414878 20 H 4.219125 5.947711 7.561020 6.346747 3.236885 21 H 4.364970 5.083541 7.086518 6.562374 2.578622 22 H 4.326333 5.302001 7.283078 5.933907 2.858576 11 12 13 14 15 11 O 0.000000 12 O 2.266667 0.000000 13 O 5.280554 5.488495 0.000000 14 O 4.780636 4.364110 2.267285 0.000000 15 C 2.697329 1.453916 5.895052 4.357247 0.000000 16 H 3.692421 2.006589 6.681285 4.973361 1.094855 17 H 3.004887 2.071789 5.145219 3.420923 1.095038 18 H 2.429242 2.109186 6.437881 5.051542 1.095743 19 C 5.932394 5.699939 2.694726 1.451890 5.475904 20 H 6.459193 5.919344 3.686231 2.006142 5.533852 21 H 6.642859 6.464156 2.415637 2.107815 6.406135 22 H 5.747305 5.874917 3.014126 2.069787 5.513122 16 17 18 19 20 16 H 0.000000 17 H 1.815207 0.000000 18 H 1.815355 1.804239 0.000000 19 C 6.064930 4.436977 6.072827 0.000000 20 H 5.949792 4.472979 6.201873 1.094749 0.000000 21 H 7.003930 5.407470 7.028174 1.096242 1.815144 22 H 6.211506 4.462691 5.926077 1.094350 1.814568 21 22 21 H 0.000000 22 H 1.803438 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3256306 0.5744703 0.4457678 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7230552286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000236 0.000126 -0.000067 Rot= 1.000000 -0.000001 -0.000025 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224080713071 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.73D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=4.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.62D-07 Max=9.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.58D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.33D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006966 0.000055459 0.000062082 2 6 0.000019866 -0.000190524 0.000122693 3 6 0.000068274 -0.000126936 0.000004675 4 6 0.000076254 -0.000059152 0.000042829 5 1 0.000004578 0.000015820 0.000006166 6 1 0.000000351 -0.000020269 0.000028914 7 1 0.000010620 -0.000008432 -0.000015012 8 1 0.000013073 -0.000004511 0.000003014 9 6 -0.000224450 0.000009154 0.000099889 10 6 0.000102527 -0.000052053 -0.000021694 11 8 -0.000927925 -0.000027727 0.000012984 12 8 0.000190235 0.000125164 0.000043764 13 8 0.000121593 0.000098206 -0.000302042 14 8 0.000269392 -0.000085088 0.000098141 15 6 -0.000106186 0.000049621 0.000003871 16 1 0.000012412 0.000013973 -0.000004068 17 1 -0.000027537 -0.000003614 0.000024999 18 1 -0.000027138 0.000010158 -0.000026776 19 6 0.000346854 0.000151819 -0.000130605 20 1 0.000025090 0.000007534 -0.000000089 21 1 0.000006621 0.000011101 -0.000034012 22 1 0.000052463 0.000030294 -0.000019725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927925 RMS 0.000149310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 47 Maximum DWI gradient std dev = 0.020486685 at pt 95 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 21.91279 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336717 1.317090 -0.121989 2 6 0 0.653874 0.677266 -0.475725 3 6 0 0.088544 1.813066 -0.048866 4 6 0 -1.314124 2.152527 -0.328545 5 1 0 -3.376538 1.582802 -0.329412 6 1 0 0.120992 -0.064862 -1.085953 7 1 0 0.644832 2.550456 0.546726 8 1 0 -1.479236 3.167492 -0.709773 9 6 0 -2.159007 -0.047922 0.436524 10 6 0 2.040099 0.321337 -0.114803 11 8 0 -2.065232 -0.395496 1.587616 12 8 0 -2.125150 -0.944864 -0.610707 13 8 0 2.909672 0.990006 0.393865 14 8 0 2.236856 -1.003234 -0.451318 15 6 0 -1.911595 -2.342772 -0.273004 16 1 0 -2.321889 -2.870358 -1.140205 17 1 0 -0.833406 -2.502957 -0.168431 18 1 0 -2.437062 -2.605352 0.651989 19 6 0 3.520001 -1.586672 -0.103063 20 1 0 3.605904 -2.427935 -0.798314 21 1 0 4.329060 -0.859646 -0.239441 22 1 0 3.467516 -1.919572 0.938094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.078658 0.000000 3 C 2.476535 1.338599 0.000000 4 C 1.336532 2.463954 1.470010 0.000000 5 H 1.093094 4.133476 3.484037 2.139659 0.000000 6 H 2.979824 1.098679 2.145511 2.747733 3.939526 7 H 3.295149 2.134087 1.099059 2.182190 4.227930 8 H 2.122440 3.287273 2.174673 1.096701 2.501134 9 C 1.485522 3.044732 2.958101 2.478131 2.174466 10 C 4.488662 1.475998 2.457269 3.827499 5.565726 11 O 2.435036 3.577951 3.492072 3.275402 3.050932 12 O 2.323799 3.220637 3.580821 3.214220 2.834466 13 O 5.281826 2.437748 2.971902 4.440020 6.355389 14 O 5.139059 2.308789 3.564934 4.752194 6.181637 15 C 3.687563 3.967790 4.617551 4.535170 4.190391 16 H 4.309490 4.677856 5.379188 5.186883 4.647613 17 H 4.105467 3.524238 4.415013 4.682975 4.815274 18 H 3.999333 4.647710 5.137344 4.985966 4.402999 19 C 6.537074 3.671373 4.830741 6.115653 7.593356 20 H 7.056725 4.296606 5.560538 6.738545 8.066002 21 H 7.013170 3.990604 5.016142 6.397393 8.083928 22 H 6.729700 4.081547 5.130704 6.407061 7.791936 6 7 8 9 10 6 H 0.000000 7 H 3.127289 0.000000 8 H 3.626342 2.543854 0.000000 9 C 2.741644 3.824294 3.480657 0.000000 10 C 2.185236 2.711708 4.565119 4.251211 0.000000 11 O 3.469419 4.136005 4.279751 1.206074 4.501758 12 O 2.458743 4.607572 4.163952 1.379255 4.381607 13 O 3.328565 2.754609 5.022149 5.174033 1.209139 14 O 2.400038 4.019868 5.592056 4.585247 1.380740 15 C 3.159298 5.581304 5.544431 2.414742 4.768478 16 H 3.720405 6.405653 6.111544 3.237089 5.501391 17 H 2.774352 5.313532 5.732726 2.854888 4.029459 18 H 4.002271 6.007621 6.008125 2.581509 5.403559 19 C 3.851655 5.079828 6.925501 5.908472 2.414694 20 H 4.220363 5.946550 7.561435 6.357946 3.236886 21 H 4.365329 5.081376 7.083457 6.573495 2.578682 22 H 4.328503 5.301118 7.284507 5.950831 2.857933 11 12 13 14 15 11 O 0.000000 12 O 2.266720 0.000000 13 O 5.300408 5.486558 0.000000 14 O 4.799433 4.365307 2.267161 0.000000 15 C 2.697665 1.453890 5.898876 4.363004 0.000000 16 H 3.692130 2.006639 6.680195 4.974221 1.094863 17 H 3.007074 2.071682 5.150495 3.428659 1.095028 18 H 2.428399 2.109244 6.448317 5.062567 1.095754 19 C 5.955849 5.704152 2.694199 1.451945 5.486602 20 H 6.479604 5.922810 3.686238 2.006109 5.543104 21 H 6.666374 6.465441 2.415978 2.107801 6.414558 22 H 5.775464 5.884450 3.012145 2.069943 5.529981 16 17 18 19 20 16 H 0.000000 17 H 1.815189 0.000000 18 H 1.815338 1.804241 0.000000 19 C 6.070519 4.449270 6.090519 0.000000 20 H 5.954104 4.484401 6.217097 1.094750 0.000000 21 H 7.006387 5.418170 7.044327 1.096240 1.815165 22 H 6.224189 4.479136 5.951151 1.094342 1.814579 21 22 21 H 0.000000 22 H 1.803411 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3275783 0.5727057 0.4448172 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6140929156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000235 0.000124 -0.000065 Rot= 1.000000 0.000000 -0.000025 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224137125981 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.73D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.70D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=8.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.57D-07 Max=1.62D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005779 0.000051716 0.000058236 2 6 0.000022270 -0.000178055 0.000114942 3 6 0.000065207 -0.000121031 0.000008626 4 6 0.000073339 -0.000057073 0.000042431 5 1 0.000004615 0.000014988 0.000005565 6 1 0.000000716 -0.000018823 0.000026745 7 1 0.000009978 -0.000008188 -0.000013268 8 1 0.000012585 -0.000004393 0.000003019 9 6 -0.000215948 0.000006823 0.000097695 10 6 0.000099159 -0.000048463 -0.000021751 11 8 -0.000898875 -0.000022595 0.000000926 12 8 0.000189807 0.000117045 0.000049739 13 8 0.000116993 0.000090827 -0.000285800 14 8 0.000256987 -0.000078487 0.000088223 15 6 -0.000097134 0.000045785 0.000009702 16 1 0.000013731 0.000013481 -0.000002644 17 1 -0.000027908 -0.000003223 0.000025227 18 1 -0.000025473 0.000010191 -0.000027252 19 6 0.000327347 0.000143345 -0.000127749 20 1 0.000023237 0.000006908 0.000000753 21 1 0.000005320 0.000009218 -0.000033297 22 1 0.000049825 0.000030007 -0.000020068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898875 RMS 0.000143575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.022022788 at pt 95 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 22.08810 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336925 1.318450 -0.120727 2 6 0 0.654398 0.672915 -0.472976 3 6 0 0.090104 1.810158 -0.048591 4 6 0 -1.312239 2.151193 -0.327511 5 1 0 -3.376029 1.587432 -0.327967 6 1 0 0.120212 -0.071474 -1.079302 7 1 0 0.648183 2.548970 0.543694 8 1 0 -1.475542 3.166505 -0.708894 9 6 0 -2.164432 -0.047177 0.437683 10 6 0 2.042337 0.320034 -0.115465 11 8 0 -2.081726 -0.396254 1.589147 12 8 0 -2.121612 -0.942826 -0.610377 13 8 0 2.912105 0.991858 0.388810 14 8 0 2.241323 -1.004668 -0.449876 15 6 0 -1.913959 -2.341607 -0.272714 16 1 0 -2.319067 -2.867291 -1.143510 17 1 0 -0.836956 -2.504436 -0.160387 18 1 0 -2.446853 -2.604050 0.648073 19 6 0 3.527972 -1.583295 -0.106327 20 1 0 3.612352 -2.426903 -0.798920 21 1 0 4.334210 -0.854523 -0.249875 22 1 0 3.482197 -1.912426 0.936337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.080392 0.000000 3 C 2.477388 1.338601 0.000000 4 C 1.336488 2.464575 1.469921 0.000000 5 H 1.093177 4.135422 3.484499 2.139405 0.000000 6 H 2.981322 1.098681 2.145649 2.749064 3.942103 7 H 3.296438 2.133832 1.099135 2.181852 4.228313 8 H 2.122081 3.287901 2.174149 1.096804 2.500085 9 C 1.485435 3.048547 2.961265 2.478828 2.173968 10 C 4.491637 1.476046 2.456859 3.827700 5.568675 11 O 2.434956 3.589130 3.502468 3.279508 3.047221 12 O 2.323680 3.214924 3.575781 3.210615 2.838225 13 O 5.283807 2.437548 2.970627 4.438723 6.356816 14 O 5.144471 2.309361 3.565392 4.754181 6.187769 15 C 3.687550 3.965338 4.615587 4.533246 4.192618 16 H 4.308925 4.671635 5.374149 5.183121 4.650466 17 H 4.106816 3.523835 4.414482 4.682809 4.818543 18 H 3.998643 4.648979 5.138746 4.985122 4.402788 19 C 6.543497 3.671831 4.830921 6.117432 7.600517 20 H 7.062686 4.297046 5.560748 6.740385 8.073051 21 H 7.017303 3.990471 5.015324 6.397089 8.088079 22 H 6.739298 4.082475 5.131667 6.410689 7.802739 6 7 8 9 10 6 H 0.000000 7 H 3.127234 0.000000 8 H 3.628793 2.541758 0.000000 9 C 2.742524 3.829102 3.480943 0.000000 10 C 2.185594 2.710408 4.563992 4.258841 0.000000 11 O 3.474858 4.149665 4.282722 1.206053 4.519587 12 O 2.450495 4.603942 4.160975 1.379293 4.379295 13 O 3.328767 2.752077 5.018515 5.182009 1.209189 14 O 2.401279 4.019157 5.592929 4.595131 1.380674 15 C 3.153084 5.581114 5.542721 2.414914 4.770884 16 H 3.710903 6.402118 6.107956 3.236839 5.498887 17 H 2.771260 5.313970 5.733081 2.856221 4.033606 18 H 3.998448 6.011967 6.007004 2.581011 5.411661 19 C 3.852935 5.078516 6.925232 5.921070 2.414510 20 H 4.221576 5.945437 7.561811 6.368950 3.236931 21 H 4.365649 5.079401 7.080437 6.584595 2.578824 22 H 4.330687 5.299987 7.285705 5.967599 2.857160 11 12 13 14 15 11 O 0.000000 12 O 2.266768 0.000000 13 O 5.320340 5.484495 0.000000 14 O 4.818354 4.366324 2.267037 0.000000 15 C 2.697976 1.453865 5.902584 4.368657 0.000000 16 H 3.691852 2.006685 6.678787 4.974702 1.094871 17 H 3.009112 2.071583 5.155691 3.436410 1.095018 18 H 2.427612 2.109298 6.458807 5.073707 1.095765 19 C 5.979333 5.708071 2.693671 1.451999 5.497030 20 H 6.499918 5.925908 3.686323 2.006067 5.551962 21 H 6.690011 6.466483 2.416490 2.107776 6.422737 22 H 5.803636 5.893651 3.009926 2.070115 5.546576 16 17 18 19 20 16 H 0.000000 17 H 1.815172 0.000000 18 H 1.815322 1.804244 0.000000 19 C 6.075547 4.461393 6.108158 0.000000 20 H 5.957720 4.495563 6.232105 1.094751 0.000000 21 H 7.008275 5.428736 7.060450 1.096236 1.815188 22 H 6.236361 4.495372 5.976209 1.094335 1.814591 21 22 21 H 0.000000 22 H 1.803381 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295362 0.5709609 0.4438715 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5059709897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000234 0.000122 -0.000062 Rot= 1.000000 0.000001 -0.000025 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224191243767 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.74D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.58D-07 Max=8.91D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.57D-07 Max=1.62D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.29D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004732 0.000048144 0.000054635 2 6 0.000024217 -0.000166145 0.000107436 3 6 0.000062149 -0.000115182 0.000012107 4 6 0.000070361 -0.000054924 0.000041915 5 1 0.000004633 0.000014179 0.000005016 6 1 0.000001024 -0.000017454 0.000024679 7 1 0.000009360 -0.000007928 -0.000011647 8 1 0.000012089 -0.000004267 0.000003015 9 6 -0.000207479 0.000004567 0.000095639 10 6 0.000095590 -0.000045139 -0.000021724 11 8 -0.000869325 -0.000017648 -0.000010803 12 8 0.000189062 0.000109379 0.000055459 13 8 0.000112239 0.000083641 -0.000269731 14 8 0.000244669 -0.000072303 0.000078676 15 6 -0.000088054 0.000042140 0.000015105 16 1 0.000015035 0.000013036 -0.000001178 17 1 -0.000028334 -0.000002793 0.000025348 18 1 -0.000023714 0.000010229 -0.000027794 19 6 0.000308462 0.000135044 -0.000124780 20 1 0.000021478 0.000006370 0.000001601 21 1 0.000004022 0.000007367 -0.000032527 22 1 0.000047248 0.000029687 -0.000020447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869325 RMS 0.000137911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.023750671 at pt 95 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 22.26341 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337115 1.319785 -0.119507 2 6 0 0.654988 0.668686 -0.470298 3 6 0 0.091658 1.807266 -0.048222 4 6 0 -1.310352 2.149857 -0.326446 5 1 0 -3.375484 1.592019 -0.326623 6 1 0 0.119563 -0.077846 -1.072890 7 1 0 0.651441 2.547400 0.540937 8 1 0 -1.471843 3.165515 -0.707977 9 6 0 -2.169865 -0.046437 0.438809 10 6 0 2.044587 0.318764 -0.116149 11 8 0 -2.098368 -0.396962 1.590564 12 8 0 -2.117932 -0.940849 -0.609944 13 8 0 2.914535 0.993641 0.383839 14 8 0 2.245751 -1.006048 -0.448550 15 6 0 -1.916191 -2.340471 -0.272282 16 1 0 -2.315807 -2.864298 -1.146737 17 1 0 -0.840464 -2.505891 -0.151901 18 1 0 -2.456728 -2.602760 0.644096 19 6 0 3.535792 -1.579979 -0.109657 20 1 0 3.618520 -2.426087 -0.799396 21 1 0 4.339253 -0.849636 -0.260563 22 1 0 3.496737 -1.905085 0.934534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.082152 0.000000 3 C 2.478237 1.338601 0.000000 4 C 1.336445 2.465181 1.469833 0.000000 5 H 1.093260 4.137377 3.484956 2.139148 0.000000 6 H 2.982881 1.098685 2.145781 2.750363 3.944708 7 H 3.297680 2.133582 1.099210 2.181519 4.228657 8 H 2.121723 3.288473 2.173627 1.096908 2.499034 9 C 1.485346 3.052486 2.964440 2.479533 2.173463 10 C 4.494593 1.476094 2.456457 3.827890 5.571593 11 O 2.434865 3.600518 3.512899 3.283624 3.043464 12 O 2.323582 3.209235 3.570708 3.207026 2.842028 13 O 5.285788 2.437355 2.969393 4.437455 6.358235 14 O 5.149799 2.309921 3.565826 4.756103 6.193795 15 C 3.687546 3.962979 4.613609 4.531337 4.194873 16 H 4.308388 4.665315 5.368998 5.179340 4.653413 17 H 4.108140 3.523591 4.413947 4.682654 4.821796 18 H 3.997969 4.650485 5.140224 4.984325 4.402564 19 C 6.549792 3.672273 4.831072 6.119132 7.607521 20 H 7.068479 4.297494 5.560962 6.742160 8.079900 21 H 7.021409 3.990377 5.014607 6.396823 8.092170 22 H 6.748676 4.083307 5.132439 6.414104 7.813301 6 7 8 9 10 6 H 0.000000 7 H 3.127180 0.000000 8 H 3.631133 2.539722 0.000000 9 C 2.743666 3.833822 3.481234 0.000000 10 C 2.185949 2.709139 4.562842 4.266492 0.000000 11 O 3.480667 4.163224 4.285681 1.206035 4.537534 12 O 2.442433 4.600199 4.158036 1.379330 4.376874 13 O 3.328966 2.749626 5.014919 5.189981 1.209238 14 O 2.402505 4.018446 5.593724 4.604989 1.380611 15 C 3.147180 5.580801 5.541043 2.415076 4.773225 16 H 3.701458 6.398381 6.104378 3.236602 5.496093 17 H 2.768623 5.314279 5.733472 2.857474 4.037756 18 H 3.995060 6.016270 6.005921 2.580546 5.419881 19 C 3.854198 5.077205 6.924890 5.933556 2.414324 20 H 4.222764 5.944378 7.562153 6.379756 3.237020 21 H 4.365927 5.077620 7.077462 6.595671 2.579052 22 H 4.332881 5.298609 7.286674 5.984204 2.856253 11 12 13 14 15 11 O 0.000000 12 O 2.266811 0.000000 13 O 5.340333 5.482297 0.000000 14 O 4.837390 4.367153 2.266914 0.000000 15 C 2.698261 1.453842 5.906159 4.374187 0.000000 16 H 3.691591 2.006728 6.677038 4.974773 1.094879 17 H 3.010995 2.071494 5.160790 3.444162 1.095009 18 H 2.426885 2.109348 6.469335 5.084945 1.095775 19 C 6.002836 5.711687 2.693142 1.452051 5.507170 20 H 6.520128 5.928635 3.686486 2.006015 5.560415 21 H 6.713759 6.467274 2.417178 2.107738 6.430654 22 H 5.831811 5.902514 3.007464 2.070304 5.562891 16 17 18 19 20 16 H 0.000000 17 H 1.815156 0.000000 18 H 1.815308 1.804246 0.000000 19 C 6.079986 4.473334 6.125726 0.000000 20 H 5.960614 4.506458 6.246881 1.094753 0.000000 21 H 7.009565 5.439160 7.076525 1.096231 1.815212 22 H 6.247996 4.511388 6.001237 1.094329 1.814604 21 22 21 H 0.000000 22 H 1.803348 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3315060 0.5692372 0.4429315 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.3988739973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000234 0.000120 -0.000059 Rot= 1.000000 0.000001 -0.000025 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224243103064 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.74D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=4.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=3.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=8.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.62D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=2.27D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003825 0.000044750 0.000051269 2 6 0.000025738 -0.000154786 0.000100173 3 6 0.000059098 -0.000109406 0.000015134 4 6 0.000067327 -0.000052719 0.000041285 5 1 0.000004633 0.000013394 0.000004514 6 1 0.000001279 -0.000016161 0.000022713 7 1 0.000008767 -0.000007654 -0.000010149 8 1 0.000011586 -0.000004135 0.000002999 9 6 -0.000199063 0.000002387 0.000093712 10 6 0.000091836 -0.000042069 -0.000021622 11 8 -0.000839339 -0.000012897 -0.000022172 12 8 0.000188006 0.000102175 0.000060923 13 8 0.000107345 0.000076651 -0.000253853 14 8 0.000232450 -0.000066530 0.000069512 15 6 -0.000078954 0.000038684 0.000020088 16 1 0.000016322 0.000012644 0.000000335 17 1 -0.000028817 -0.000002329 0.000025362 18 1 -0.000021858 0.000010273 -0.000028398 19 6 0.000290200 0.000126924 -0.000121710 20 1 0.000019809 0.000005924 0.000002453 21 1 0.000002727 0.000005549 -0.000031705 22 1 0.000044732 0.000029331 -0.000020863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839339 RMS 0.000132322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.025690572 at pt 95 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 22.43872 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337288 1.321096 -0.118327 2 6 0 0.655637 0.664578 -0.467691 3 6 0 0.093206 1.804394 -0.047761 4 6 0 -1.308464 2.148521 -0.325350 5 1 0 -3.374907 1.596562 -0.325373 6 1 0 0.119036 -0.083985 -1.066718 7 1 0 0.654607 2.545753 0.538448 8 1 0 -1.468144 3.164524 -0.707022 9 6 0 -2.175301 -0.045700 0.439901 10 6 0 2.046845 0.317526 -0.116851 11 8 0 -2.115151 -0.397619 1.591863 12 8 0 -2.114106 -0.938930 -0.609406 13 8 0 2.916957 0.995351 0.378958 14 8 0 2.250134 -1.007376 -0.447345 15 6 0 -1.918278 -2.339361 -0.271705 16 1 0 -2.312082 -2.861378 -1.149881 17 1 0 -0.843921 -2.507311 -0.142966 18 1 0 -2.466674 -2.601485 0.640050 19 6 0 3.543458 -1.576725 -0.113053 20 1 0 3.624407 -2.425489 -0.799738 21 1 0 4.344186 -0.844991 -0.271505 22 1 0 3.511132 -1.897550 0.932684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.083937 0.000000 3 C 2.479084 1.338600 0.000000 4 C 1.336402 2.465774 1.469748 0.000000 5 H 1.093345 4.139339 3.485408 2.138889 0.000000 6 H 2.984497 1.098690 2.145907 2.751629 3.947336 7 H 3.298875 2.133339 1.099283 2.181190 4.228963 8 H 2.121368 3.288990 2.173107 1.097011 2.497980 9 C 1.485257 3.056538 2.967624 2.480247 2.172952 10 C 4.497530 1.476142 2.456065 3.828069 5.574478 11 O 2.434764 3.612103 3.523361 3.287747 3.039660 12 O 2.323507 3.203559 3.565599 3.203451 2.845876 13 O 5.287768 2.437170 2.968200 4.436218 6.359645 14 O 5.155043 2.310469 3.566238 4.757961 6.199714 15 C 3.687551 3.960694 4.611608 4.529441 4.197158 16 H 4.307879 4.658873 5.363722 5.175538 4.656462 17 H 4.109434 3.523492 4.413397 4.682503 4.825032 18 H 3.997314 4.652212 5.141775 4.983574 4.402332 19 C 6.555957 3.672700 4.831198 6.120758 7.614368 20 H 7.074109 4.297949 5.561183 6.743873 8.086551 21 H 7.025488 3.990324 5.013993 6.396598 8.096201 22 H 6.757834 4.084042 5.133018 6.417308 7.823621 6 7 8 9 10 6 H 0.000000 7 H 3.127125 0.000000 8 H 3.633364 2.537745 0.000000 9 C 2.745059 3.838453 3.481529 0.000000 10 C 2.186300 2.707903 4.561672 4.274158 0.000000 11 O 3.486834 4.176683 4.288631 1.206019 4.555585 12 O 2.434540 4.596341 4.155133 1.379365 4.374335 13 O 3.329161 2.747255 5.011365 5.197942 1.209285 14 O 2.403717 4.017738 5.594441 4.614813 1.380550 15 C 3.141563 5.580360 5.539392 2.415227 4.775482 16 H 3.692040 6.394432 6.100807 3.236380 5.492980 17 H 2.766426 5.314449 5.733893 2.858642 4.041895 18 H 3.992087 6.020530 6.004875 2.580115 5.428202 19 C 3.855440 5.075898 6.924479 5.945923 2.414136 20 H 4.223926 5.943374 7.562468 6.390361 3.237154 21 H 4.366164 5.076037 7.074537 6.606714 2.579368 22 H 4.335083 5.296989 7.287415 6.000642 2.855210 11 12 13 14 15 11 O 0.000000 12 O 2.266849 0.000000 13 O 5.360375 5.479954 0.000000 14 O 4.856531 4.367784 2.266792 0.000000 15 C 2.698519 1.453822 5.909583 4.379577 0.000000 16 H 3.691348 2.006767 6.674920 4.974404 1.094887 17 H 3.012716 2.071414 5.165777 3.451902 1.095000 18 H 2.426220 2.109392 6.479883 5.096262 1.095784 19 C 6.026350 5.714996 2.692612 1.452101 5.517005 20 H 6.540225 5.930988 3.686727 2.005954 5.568447 21 H 6.737605 6.467807 2.418046 2.107687 6.438291 22 H 5.859980 5.911031 3.004752 2.070509 5.578910 16 17 18 19 20 16 H 0.000000 17 H 1.815141 0.000000 18 H 1.815295 1.804247 0.000000 19 C 6.083806 4.485084 6.143207 0.000000 20 H 5.962760 4.517079 6.261408 1.094755 0.000000 21 H 7.010226 5.449430 7.092533 1.096224 1.815237 22 H 6.259062 4.527175 6.026219 1.094322 1.814618 21 22 21 H 0.000000 22 H 1.803312 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3334892 0.5675363 0.4419983 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2929981209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000234 0.000118 -0.000057 Rot= 1.000000 0.000002 -0.000025 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224292741558 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.68D-06 Max=3.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.54D-07 Max=8.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.62D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.36D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.25D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003053 0.000041529 0.000048128 2 6 0.000026859 -0.000143966 0.000093152 3 6 0.000056057 -0.000103719 0.000017727 4 6 0.000064245 -0.000050472 0.000040536 5 1 0.000004616 0.000012633 0.000004056 6 1 0.000001486 -0.000014939 0.000020844 7 1 0.000008197 -0.000007368 -0.000008769 8 1 0.000011079 -0.000003997 0.000002973 9 6 -0.000190710 0.000000273 0.000091905 10 6 0.000087916 -0.000039244 -0.000021448 11 8 -0.000808983 -0.000008347 -0.000033157 12 8 0.000186637 0.000095436 0.000066125 13 8 0.000102332 0.000069861 -0.000238187 14 8 0.000220351 -0.000061155 0.000060740 15 6 -0.000069850 0.000035411 0.000024663 16 1 0.000017588 0.000012307 0.000001901 17 1 -0.000029358 -0.000001830 0.000025266 18 1 -0.000019906 0.000010321 -0.000029062 19 6 0.000272554 0.000118990 -0.000118551 20 1 0.000018231 0.000005573 0.000003304 21 1 0.000001434 0.000003763 -0.000030828 22 1 0.000042279 0.000028940 -0.000021317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808983 RMS 0.000126816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 13 Maximum DWI gradient std dev = 0.027866970 at pt 95 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 22.61403 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337445 1.322383 -0.117184 2 6 0 0.656340 0.660588 -0.465158 3 6 0 0.094745 1.801543 -0.047213 4 6 0 -1.306578 2.147188 -0.324226 5 1 0 -3.374299 1.601062 -0.324213 6 1 0 0.118623 -0.089892 -1.060788 7 1 0 0.657682 2.544032 0.536221 8 1 0 -1.464450 3.163535 -0.706032 9 6 0 -2.180738 -0.044965 0.440960 10 6 0 2.049106 0.316317 -0.117573 11 8 0 -2.132069 -0.398223 1.593040 12 8 0 -2.110128 -0.937067 -0.608759 13 8 0 2.919366 0.996985 0.374176 14 8 0 2.254468 -1.008653 -0.446265 15 6 0 -1.920204 -2.338273 -0.270982 16 1 0 -2.307863 -2.858531 -1.152939 17 1 0 -0.847318 -2.508683 -0.133574 18 1 0 -2.476675 -2.600228 0.635926 19 6 0 3.550967 -1.573539 -0.116518 20 1 0 3.630013 -2.425111 -0.799941 21 1 0 4.349002 -0.840592 -0.282705 22 1 0 3.525377 -1.889821 0.930783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.085743 0.000000 3 C 2.479927 1.338599 0.000000 4 C 1.336360 2.466352 1.469664 0.000000 5 H 1.093430 4.141305 3.485856 2.138627 0.000000 6 H 2.986164 1.098697 2.146027 2.752862 3.949984 7 H 3.300023 2.133102 1.099355 2.180865 4.229233 8 H 2.121015 3.289455 2.172591 1.097114 2.496925 9 C 1.485168 3.060697 2.970813 2.480968 2.172437 10 C 4.500444 1.476189 2.455682 3.828239 5.577328 11 O 2.434652 3.623877 3.533851 3.291879 3.035809 12 O 2.323453 3.197885 3.560448 3.199888 2.849771 13 O 5.289743 2.436993 2.967047 4.435013 6.361044 14 O 5.160202 2.311003 3.566630 4.759756 6.205524 15 C 3.687567 3.958466 4.609574 4.527553 4.199474 16 H 4.307401 4.652284 5.358307 5.171708 4.659618 17 H 4.110695 3.523523 4.412822 4.682351 4.828248 18 H 3.996678 4.654148 5.143391 4.982869 4.402094 19 C 6.561994 3.673110 4.831299 6.122312 7.621059 20 H 7.079578 4.298413 5.561414 6.745529 8.093008 21 H 7.029540 3.990311 5.013486 6.396416 8.100172 22 H 6.766770 4.084680 5.133408 6.420302 7.833697 6 7 8 9 10 6 H 0.000000 7 H 3.127071 0.000000 8 H 3.635485 2.535827 0.000000 9 C 2.746694 3.842995 3.481829 0.000000 10 C 2.186647 2.706699 4.560483 4.281830 0.000000 11 O 3.493349 4.190040 4.291569 1.206005 4.573728 12 O 2.426802 4.592363 4.152264 1.379399 4.371666 13 O 3.329352 2.744964 5.007857 5.205880 1.209330 14 O 2.404911 4.017035 5.595085 4.624599 1.380492 15 C 3.136212 5.579783 5.537768 2.415368 4.777636 16 H 3.682620 6.390259 6.097241 3.236175 5.489519 17 H 2.764656 5.314469 5.734336 2.859721 4.046005 18 H 3.989511 6.024744 6.003866 2.579720 5.436606 19 C 3.856662 5.074599 6.924001 5.958168 2.413947 20 H 4.225062 5.942429 7.562760 6.400762 3.237333 21 H 4.366357 5.074659 7.071666 6.617721 2.579773 22 H 4.337289 5.295130 7.287931 6.016907 2.854027 11 12 13 14 15 11 O 0.000000 12 O 2.266882 0.000000 13 O 5.380449 5.477457 0.000000 14 O 4.875766 4.368206 2.266671 0.000000 15 C 2.698751 1.453803 5.912835 4.384803 0.000000 16 H 3.691127 2.006802 6.672407 4.973560 1.094895 17 H 3.014269 2.071344 5.170632 3.459616 1.094990 18 H 2.425623 2.109431 6.490433 5.107638 1.095793 19 C 6.049864 5.717989 2.692080 1.452150 5.526517 20 H 6.560200 5.932963 3.687047 2.005883 5.576042 21 H 6.761538 6.468074 2.419099 2.107622 6.445629 22 H 5.888136 5.919193 3.001784 2.070731 5.594614 16 17 18 19 20 16 H 0.000000 17 H 1.815128 0.000000 18 H 1.815283 1.804249 0.000000 19 C 6.086975 4.496632 6.160579 0.000000 20 H 5.964129 4.527419 6.275669 1.094757 0.000000 21 H 7.010224 5.459535 7.108451 1.096216 1.815264 22 H 6.269528 4.542721 6.051137 1.094316 1.814632 21 22 21 H 0.000000 22 H 1.803273 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3354877 0.5658596 0.4410731 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.1885497068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000234 0.000116 -0.000054 Rot= 1.000000 0.000003 -0.000025 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224340197997 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=3.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=8.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.36D-08 Max=2.34D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=2.23D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002412 0.000038481 0.000045194 2 6 0.000027610 -0.000133666 0.000086374 3 6 0.000053029 -0.000098136 0.000019905 4 6 0.000061125 -0.000048190 0.000039674 5 1 0.000004582 0.000011896 0.000003640 6 1 0.000001647 -0.000013787 0.000019070 7 1 0.000007649 -0.000007075 -0.000007502 8 1 0.000010570 -0.000003856 0.000002933 9 6 -0.000182440 -0.000001777 0.000090209 10 6 0.000083846 -0.000036659 -0.000021202 11 8 -0.000778322 -0.000004006 -0.000043737 12 8 0.000184960 0.000089158 0.000071061 13 8 0.000097225 0.000063278 -0.000222757 14 8 0.000208388 -0.000056162 0.000052363 15 6 -0.000060766 0.000032310 0.000028845 16 1 0.000018830 0.000012027 0.000003527 17 1 -0.000029962 -0.000001297 0.000025057 18 1 -0.000017855 0.000010374 -0.000029785 19 6 0.000255523 0.000111248 -0.000115316 20 1 0.000016739 0.000005315 0.000004151 21 1 0.000000148 0.000002014 -0.000029896 22 1 0.000039885 0.000028512 -0.000021809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778322 RMS 0.000121399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 15 Maximum DWI gradient std dev = 0.030307463 at pt 95 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 22.78934 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337590 1.323648 -0.116077 2 6 0 0.657092 0.656716 -0.462701 3 6 0 0.096272 1.798716 -0.046582 4 6 0 -1.304698 2.145860 -0.323076 5 1 0 -3.373666 1.605519 -0.323137 6 1 0 0.118316 -0.095571 -1.055101 7 1 0 0.660664 2.542241 0.534252 8 1 0 -1.460763 3.162549 -0.705007 9 6 0 -2.186174 -0.044231 0.441987 10 6 0 2.051363 0.315134 -0.118312 11 8 0 -2.149115 -0.398775 1.594091 12 8 0 -2.105995 -0.935258 -0.608000 13 8 0 2.921756 0.998538 0.369500 14 8 0 2.258746 -1.009882 -0.445312 15 6 0 -1.921953 -2.337205 -0.270113 16 1 0 -2.303122 -2.855759 -1.155904 17 1 0 -0.850647 -2.509994 -0.123718 18 1 0 -2.486715 -2.598990 0.631715 19 6 0 3.558314 -1.570421 -0.120050 20 1 0 3.635336 -2.424957 -0.800002 21 1 0 4.353697 -0.836445 -0.294163 22 1 0 3.539469 -1.881899 0.928825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.087567 0.000000 3 C 2.480766 1.338596 0.000000 4 C 1.336318 2.466915 1.469583 0.000000 5 H 1.093516 4.143274 3.486298 2.138363 0.000000 6 H 2.987880 1.098706 2.146141 2.754060 3.952646 7 H 3.301125 2.132870 1.099426 2.180545 4.229466 8 H 2.120665 3.289867 2.172078 1.097217 2.495869 9 C 1.485078 3.064955 2.974006 2.481696 2.171917 10 C 4.503334 1.476236 2.455309 3.828398 5.580142 11 O 2.434530 3.635829 3.544366 3.296018 3.031910 12 O 2.323421 3.192201 3.555248 3.196334 2.853714 13 O 5.291711 2.436823 2.965935 4.433839 6.362430 14 O 5.165275 2.311524 3.567002 4.761490 6.211225 15 C 3.687591 3.956277 4.607498 4.525669 4.201827 16 H 4.306956 4.645522 5.352739 5.167847 4.662892 17 H 4.111918 3.523668 4.412209 4.682188 4.831442 18 H 3.996064 4.656275 5.145068 4.982207 4.401854 19 C 6.567902 3.673505 4.831379 6.123794 7.627594 20 H 7.084888 4.298885 5.561657 6.747130 8.099274 21 H 7.033565 3.990341 5.013087 6.396281 8.104083 22 H 6.775484 4.085218 5.133610 6.423088 7.843527 6 7 8 9 10 6 H 0.000000 7 H 3.127018 0.000000 8 H 3.637500 2.533969 0.000000 9 C 2.748560 3.847446 3.482133 0.000000 10 C 2.186990 2.705530 4.559278 4.289498 0.000000 11 O 3.500199 4.203295 4.294497 1.205993 4.591950 12 O 2.419201 4.588262 4.149429 1.379431 4.368856 13 O 3.329541 2.742754 5.004397 5.213787 1.209375 14 O 2.406086 4.016341 5.595657 4.634339 1.380436 15 C 3.131106 5.579060 5.536165 2.415498 4.779664 16 H 3.673167 6.385848 6.093677 3.235988 5.485681 17 H 2.763295 5.314327 5.734796 2.860707 4.050066 18 H 3.987310 6.028910 6.002894 2.579364 5.445072 19 C 3.857861 5.073311 6.923462 5.970284 2.413757 20 H 4.226174 5.941546 7.563033 6.410957 3.237556 21 H 4.366506 5.073489 7.068854 6.628682 2.580271 22 H 4.339496 5.293036 7.288223 6.032995 2.852702 11 12 13 14 15 11 O 0.000000 12 O 2.266910 0.000000 13 O 5.400541 5.474794 0.000000 14 O 4.895085 4.368410 2.266551 0.000000 15 C 2.698958 1.453786 5.915895 4.389844 0.000000 16 H 3.690930 2.006833 6.669469 4.972207 1.094903 17 H 3.015648 2.071285 5.175335 3.467288 1.094981 18 H 2.425096 2.109465 6.500964 5.119048 1.095802 19 C 6.073367 5.720658 2.691546 1.452197 5.535685 20 H 6.580043 5.934556 3.687445 2.005802 5.583184 21 H 6.785545 6.468066 2.420344 2.107544 6.452646 22 H 5.916268 5.926992 2.998556 2.070970 5.609981 16 17 18 19 20 16 H 0.000000 17 H 1.815115 0.000000 18 H 1.815273 1.804250 0.000000 19 C 6.089460 4.507965 6.177822 0.000000 20 H 5.964691 4.537470 6.289643 1.094759 0.000000 21 H 7.009526 5.469462 7.124258 1.096206 1.815292 22 H 6.279360 4.558011 6.075968 1.094310 1.814648 21 22 21 H 0.000000 22 H 1.803231 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3375031 0.5642089 0.4401570 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.0857460022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000234 0.000114 -0.000051 Rot= 1.000000 0.000004 -0.000025 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224385512268 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=4.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.50D-07 Max=8.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.55D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.36D-08 Max=2.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001897 0.000035594 0.000042452 2 6 0.000028013 -0.000123874 0.000079837 3 6 0.000050017 -0.000092666 0.000021693 4 6 0.000057977 -0.000045887 0.000038699 5 1 0.000004532 0.000011186 0.000003265 6 1 0.000001767 -0.000012700 0.000017385 7 1 0.000007123 -0.000006776 -0.000006342 8 1 0.000010059 -0.000003711 0.000002884 9 6 -0.000174263 -0.000003769 0.000088616 10 6 0.000079660 -0.000034294 -0.000020888 11 8 -0.000747421 0.000000124 -0.000053898 12 8 0.000182972 0.000083329 0.000075728 13 8 0.000092045 0.000056905 -0.000207583 14 8 0.000196578 -0.000051537 0.000044385 15 6 -0.000051724 0.000029374 0.000032644 16 1 0.000020042 0.000011808 0.000005220 17 1 -0.000030632 -0.000000736 0.000024733 18 1 -0.000015706 0.000010429 -0.000030560 19 6 0.000239103 0.000103703 -0.000112014 20 1 0.000015332 0.000005154 0.000004990 21 1 -0.000001132 0.000000299 -0.000028910 22 1 0.000037553 0.000028046 -0.000022337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747421 RMS 0.000116075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 11 Maximum DWI gradient std dev = 0.033045026 at pt 95 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 22.96465 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337724 1.324894 -0.115005 2 6 0 0.657889 0.652960 -0.460324 3 6 0 0.097784 1.795914 -0.045872 4 6 0 -1.302827 2.144539 -0.321900 5 1 0 -3.373009 1.609933 -0.322141 6 1 0 0.118107 -0.101027 -1.049661 7 1 0 0.663554 2.540386 0.532535 8 1 0 -1.457089 3.161568 -0.703950 9 6 0 -2.191605 -0.043495 0.442981 10 6 0 2.053611 0.313974 -0.119068 11 8 0 -2.166281 -0.399271 1.595012 12 8 0 -2.101702 -0.933501 -0.607126 13 8 0 2.924122 1.000006 0.364938 14 8 0 2.262965 -1.011065 -0.444492 15 6 0 -1.923508 -2.336153 -0.269095 16 1 0 -2.297827 -2.853060 -1.158771 17 1 0 -0.853896 -2.511229 -0.113391 18 1 0 -2.496773 -2.597775 0.627408 19 6 0 3.565496 -1.567376 -0.123653 20 1 0 3.640377 -2.425026 -0.799918 21 1 0 4.358264 -0.832559 -0.305879 22 1 0 3.553402 -1.873789 0.926807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.089407 0.000000 3 C 2.481600 1.338593 0.000000 4 C 1.336276 2.467463 1.469504 0.000000 5 H 1.093603 4.145242 3.486735 2.138097 0.000000 6 H 2.989638 1.098716 2.146250 2.755223 3.955321 7 H 3.302181 2.132646 1.099495 2.180231 4.229664 8 H 2.120318 3.290229 2.171569 1.097319 2.494814 9 C 1.484987 3.069303 2.977197 2.482430 2.171393 10 C 4.506196 1.476282 2.454946 3.828549 5.582916 11 O 2.434399 3.647949 3.554902 3.300163 3.027965 12 O 2.323410 3.186495 3.549993 3.192786 2.857707 13 O 5.293668 2.436660 2.964864 4.432697 6.363800 14 O 5.170261 2.312033 3.567356 4.763164 6.216815 15 C 3.687626 3.954108 4.605369 4.523785 4.204219 16 H 4.306546 4.638562 5.347004 5.163949 4.666291 17 H 4.113100 3.523911 4.411546 4.682007 4.834613 18 H 3.995473 4.658576 5.146798 4.981589 4.401617 19 C 6.573683 3.673884 4.831438 6.125209 7.633973 20 H 7.090042 4.299367 5.561913 6.748680 8.105353 21 H 7.037562 3.990413 5.012799 6.396195 8.107935 22 H 6.783974 4.085656 5.133626 6.425666 7.853111 6 7 8 9 10 6 H 0.000000 7 H 3.126966 0.000000 8 H 3.639408 2.532171 0.000000 9 C 2.750647 3.851804 3.482441 0.000000 10 C 2.187328 2.704396 4.558059 4.297155 0.000000 11 O 3.507375 4.216445 4.297413 1.205983 4.610237 12 O 2.411723 4.584033 4.146624 1.379462 4.365893 13 O 3.329727 2.740626 5.000989 5.221652 1.209418 14 O 2.407241 4.015656 5.596158 4.644027 1.380383 15 C 3.126222 5.578184 5.534581 2.415618 4.781543 16 H 3.663650 6.381187 6.090111 3.235822 5.481432 17 H 2.762330 5.314009 5.735263 2.861596 4.054060 18 H 3.985463 6.033023 6.001957 2.579048 5.453577 19 C 3.859036 5.072037 6.922863 5.982266 2.413565 20 H 4.227260 5.940726 7.563294 6.420942 3.237824 21 H 4.366609 5.072531 7.066105 6.639593 2.580864 22 H 4.341700 5.290710 7.288293 6.048898 2.851233 11 12 13 14 15 11 O 0.000000 12 O 2.266933 0.000000 13 O 5.420633 5.471953 0.000000 14 O 4.914477 4.368385 2.266431 0.000000 15 C 2.699138 1.453771 5.918739 4.394676 0.000000 16 H 3.690759 2.006859 6.666075 4.970308 1.094911 17 H 3.016847 2.071237 5.179864 3.474902 1.094973 18 H 2.424644 2.109493 6.511453 5.130470 1.095809 19 C 6.096848 5.722996 2.691009 1.452243 5.544487 20 H 6.599746 5.935764 3.687920 2.005712 5.589855 21 H 6.809612 6.467774 2.421787 2.107453 6.459319 22 H 5.944365 5.934416 2.995060 2.071227 5.624990 16 17 18 19 20 16 H 0.000000 17 H 1.815104 0.000000 18 H 1.815265 1.804251 0.000000 19 C 6.091224 4.519070 6.194911 0.000000 20 H 5.964415 4.547223 6.303310 1.094762 0.000000 21 H 7.008095 5.479197 7.139926 1.096195 1.815321 22 H 6.288520 4.573032 6.100690 1.094304 1.814664 21 22 21 H 0.000000 22 H 1.803186 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3395374 0.5625858 0.4392513 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9848140676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000235 0.000112 -0.000049 Rot= 1.000000 0.000005 -0.000025 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224428725493 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.76D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.66D-06 Max=3.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=8.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.55D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=2.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001498 0.000032866 0.000039893 2 6 0.000028103 -0.000114563 0.000073540 3 6 0.000047024 -0.000087323 0.000023113 4 6 0.000054817 -0.000043568 0.000037613 5 1 0.000004466 0.000010499 0.000002925 6 1 0.000001850 -0.000011677 0.000015788 7 1 0.000006616 -0.000006475 -0.000005281 8 1 0.000009550 -0.000003564 0.000002823 9 6 -0.000166206 -0.000005701 0.000087137 10 6 0.000075373 -0.000032144 -0.000020509 11 8 -0.000716340 0.000004038 -0.000063634 12 8 0.000180678 0.000077942 0.000080104 13 8 0.000086821 0.000050747 -0.000192690 14 8 0.000184941 -0.000047250 0.000036809 15 6 -0.000042762 0.000026576 0.000036084 16 1 0.000021220 0.000011651 0.000006986 17 1 -0.000031370 -0.000000147 0.000024292 18 1 -0.000013458 0.000010486 -0.000031383 19 6 0.000223285 0.000096355 -0.000108662 20 1 0.000014013 0.000005088 0.000005819 21 1 -0.000002400 -0.000001378 -0.000027867 22 1 0.000035277 0.000027541 -0.000022899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716340 RMS 0.000110853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 18 Maximum DWI gradient std dev = 0.036122386 at pt 143 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 23.13996 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337849 1.326121 -0.113966 2 6 0 0.658723 0.649319 -0.458027 3 6 0 0.099280 1.793138 -0.045086 4 6 0 -1.300967 2.143227 -0.320702 5 1 0 -3.372333 1.614304 -0.321220 6 1 0 0.117990 -0.106259 -1.044470 7 1 0 0.666350 2.538469 0.531064 8 1 0 -1.453432 3.160596 -0.702862 9 6 0 -2.197028 -0.042756 0.443942 10 6 0 2.055845 0.312834 -0.119839 11 8 0 -2.183561 -0.399713 1.595800 12 8 0 -2.097245 -0.931792 -0.606132 13 8 0 2.926458 1.001382 0.360501 14 8 0 2.267116 -1.012204 -0.443808 15 6 0 -1.924851 -2.335112 -0.267927 16 1 0 -2.291948 -2.850435 -1.161532 17 1 0 -0.857055 -2.512374 -0.102587 18 1 0 -2.506829 -2.596584 0.622998 19 6 0 3.572507 -1.564408 -0.127328 20 1 0 3.645133 -2.425321 -0.799685 21 1 0 4.362696 -0.828938 -0.317853 22 1 0 3.567170 -1.865493 0.924722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.091260 0.000000 3 C 2.482428 1.338588 0.000000 4 C 1.336236 2.467996 1.469427 0.000000 5 H 1.093691 4.147207 3.487166 2.137830 0.000000 6 H 2.991438 1.098729 2.146352 2.756350 3.958003 7 H 3.303191 2.132427 1.099562 2.179922 4.229826 8 H 2.119974 3.290540 2.171065 1.097421 2.493762 9 C 1.484896 3.073733 2.980383 2.483168 2.170867 10 C 4.509028 1.476327 2.454595 3.828690 5.585650 11 O 2.434258 3.660226 3.565455 3.304314 3.023973 12 O 2.323422 3.180756 3.544677 3.189242 2.861753 13 O 5.295612 2.436505 2.963835 4.431587 6.365154 14 O 5.175158 2.312528 3.567693 4.764778 6.222295 15 C 3.687669 3.951940 4.603175 4.521895 4.206654 16 H 4.306172 4.631377 5.341085 5.160009 4.669823 17 H 4.114235 3.524234 4.410819 4.681800 4.837758 18 H 3.994908 4.661033 5.148573 4.981012 4.401389 19 C 6.579335 3.674247 4.831479 6.126557 7.640197 20 H 7.095041 4.299859 5.562184 6.750182 8.111247 21 H 7.041531 3.990528 5.012625 6.396159 8.111727 22 H 6.792240 4.085993 5.133457 6.428038 7.862446 6 7 8 9 10 6 H 0.000000 7 H 3.126914 0.000000 8 H 3.641209 2.530434 0.000000 9 C 2.752947 3.856066 3.482751 0.000000 10 C 2.187661 2.703298 4.556828 4.304790 0.000000 11 O 3.514866 4.229488 4.300318 1.205976 4.628574 12 O 2.404352 4.579670 4.143849 1.379492 4.362766 13 O 3.329910 2.738579 4.997638 5.229464 1.209459 14 O 2.408375 4.014985 5.596592 4.653656 1.380332 15 C 3.121539 5.577141 5.533011 2.415727 4.783251 16 H 3.654040 6.376260 6.086540 3.235679 5.476741 17 H 2.761747 5.313501 5.735729 2.862383 4.057966 18 H 3.983949 6.037076 6.001056 2.578774 5.462098 19 C 3.860186 5.070781 6.922208 5.994107 2.413371 20 H 4.228321 5.939970 7.563544 6.430713 3.238136 21 H 4.366665 5.071791 7.063424 6.650444 2.581554 22 H 4.343900 5.288157 7.288144 6.064611 2.849618 11 12 13 14 15 11 O 0.000000 12 O 2.266951 0.000000 13 O 5.440710 5.468924 0.000000 14 O 4.933931 4.368118 2.266313 0.000000 15 C 2.699293 1.453758 5.921344 4.399274 0.000000 16 H 3.690619 2.006880 6.662194 4.967825 1.094919 17 H 3.017860 2.071200 5.184197 3.482440 1.094964 18 H 2.424271 2.109515 6.521876 5.141876 1.095816 19 C 6.120295 5.724993 2.690471 1.452287 5.552900 20 H 6.619298 5.936581 3.688471 2.005612 5.596036 21 H 6.833724 6.467188 2.423431 2.107346 6.465625 22 H 5.972417 5.941457 2.991293 2.071502 5.639614 16 17 18 19 20 16 H 0.000000 17 H 1.815094 0.000000 18 H 1.815258 1.804251 0.000000 19 C 6.092231 4.529931 6.211820 0.000000 20 H 5.963269 4.556667 6.316645 1.094765 0.000000 21 H 7.005893 5.488725 7.155429 1.096182 1.815351 22 H 6.296970 4.587765 6.125275 1.094299 1.814681 21 22 21 H 0.000000 22 H 1.803138 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3415921 0.5609923 0.4383573 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.8859896025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000235 0.000110 -0.000046 Rot= 1.000000 0.000006 -0.000025 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224469880053 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.76D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.46D-07 Max=8.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.54D-07 Max=1.63D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.17D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001207 0.000030289 0.000037495 2 6 0.000027910 -0.000105724 0.000067482 3 6 0.000044057 -0.000082109 0.000024195 4 6 0.000051652 -0.000041247 0.000036426 5 1 0.000004385 0.000009837 0.000002618 6 1 0.000001899 -0.000010712 0.000014274 7 1 0.000006130 -0.000006173 -0.000004315 8 1 0.000009042 -0.000003414 0.000002751 9 6 -0.000158272 -0.000007581 0.000085751 10 6 0.000071007 -0.000030196 -0.000020076 11 8 -0.000685144 0.000007731 -0.000072925 12 8 0.000178069 0.000072984 0.000084186 13 8 0.000081586 0.000044822 -0.000178093 14 8 0.000173495 -0.000043293 0.000029629 15 6 -0.000033916 0.000023903 0.000039180 16 1 0.000022355 0.000011560 0.000008830 17 1 -0.000032179 0.000000464 0.000023731 18 1 -0.000011114 0.000010544 -0.000032249 19 6 0.000208068 0.000089217 -0.000105258 20 1 0.000012771 0.000005116 0.000006630 21 1 -0.000003654 -0.000003012 -0.000026769 22 1 0.000033061 0.000026994 -0.000023493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685144 RMS 0.000105739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.039566809 at pt 143 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 23.31526 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337969 1.327332 -0.112960 2 6 0 0.659591 0.645794 -0.455815 3 6 0 0.100755 1.790392 -0.044230 4 6 0 -1.299123 2.141927 -0.319483 5 1 0 -3.371641 1.618633 -0.320370 6 1 0 0.117958 -0.111270 -1.039533 7 1 0 0.669052 2.536493 0.529837 8 1 0 -1.449796 3.159633 -0.701747 9 6 0 -2.202441 -0.042012 0.444872 10 6 0 2.058057 0.311713 -0.120624 11 8 0 -2.200945 -0.400098 1.596451 12 8 0 -2.092617 -0.930128 -0.605016 13 8 0 2.928757 1.002662 0.356198 14 8 0 2.271194 -1.013301 -0.443266 15 6 0 -1.925963 -2.334080 -0.266604 16 1 0 -2.285452 -2.847883 -1.164178 17 1 0 -0.860112 -2.513413 -0.091300 18 1 0 -2.516860 -2.595421 0.618477 19 6 0 3.579343 -1.561519 -0.131075 20 1 0 3.649603 -2.425841 -0.799304 21 1 0 4.366989 -0.825590 -0.330083 22 1 0 3.580765 -1.857018 0.922565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.093123 0.000000 3 C 2.483249 1.338583 0.000000 4 C 1.336196 2.468513 1.469353 0.000000 5 H 1.093779 4.149167 3.487590 2.137561 0.000000 6 H 2.993274 1.098744 2.146449 2.757442 3.960689 7 H 3.304154 2.132215 1.099628 2.179619 4.229954 8 H 2.119635 3.290802 2.170566 1.097522 2.492713 9 C 1.484805 3.078236 2.983561 2.483910 2.170338 10 C 4.511828 1.476371 2.454254 3.828823 5.588342 11 O 2.434107 3.672649 3.576018 3.308471 3.019936 12 O 2.323454 3.174970 3.539292 3.185699 2.865852 13 O 5.297539 2.436357 2.962846 4.430512 6.366489 14 O 5.179966 2.313011 3.568015 4.766335 6.227662 15 C 3.687721 3.949751 4.600902 4.519995 4.209135 16 H 4.305838 4.623942 5.334967 5.156022 4.673499 17 H 4.115319 3.524622 4.410014 4.681558 4.840874 18 H 3.994370 4.663627 5.150383 4.980474 4.401175 19 C 6.584859 3.674594 4.831504 6.127841 7.646265 20 H 7.099887 4.300360 5.562471 6.751638 8.116958 21 H 7.045472 3.990687 5.012567 6.396177 8.115461 22 H 6.800281 4.086229 5.133106 6.430206 7.871531 6 7 8 9 10 6 H 0.000000 7 H 3.126864 0.000000 8 H 3.642905 2.528758 0.000000 9 C 2.755450 3.860230 3.483064 0.000000 10 C 2.187989 2.702237 4.555589 4.312395 0.000000 11 O 3.522661 4.242419 4.303211 1.205970 4.646948 12 O 2.397076 4.575168 4.141101 1.379520 4.359461 13 O 3.330091 2.736614 4.994346 5.237213 1.209499 14 O 2.409486 4.014328 5.596959 4.663218 1.380285 15 C 3.117036 5.575921 5.531452 2.415826 4.784761 16 H 3.644306 6.371051 6.082961 3.235560 5.471575 17 H 2.761532 5.312787 5.736185 2.863067 4.061762 18 H 3.982746 6.041063 6.000189 2.578546 5.470609 19 C 3.861309 5.069547 6.921501 6.005800 2.413175 20 H 4.229358 5.939281 7.563789 6.440266 3.238491 21 H 4.366673 5.071272 7.060816 6.661227 2.582343 22 H 4.346091 5.285381 7.287779 6.080124 2.847855 11 12 13 14 15 11 O 0.000000 12 O 2.266964 0.000000 13 O 5.460751 5.465693 0.000000 14 O 4.953433 4.367600 2.266195 0.000000 15 C 2.699421 1.453746 5.923684 4.403611 0.000000 16 H 3.690510 2.006896 6.657794 4.964719 1.094927 17 H 3.018681 2.071175 5.188311 3.489885 1.094956 18 H 2.423980 2.109531 6.532208 5.153239 1.095823 19 C 6.143693 5.726639 2.689930 1.452329 5.560899 20 H 6.638689 5.937002 3.689097 2.005503 5.601707 21 H 6.857866 6.466299 2.425283 2.107226 6.471538 22 H 6.000409 5.948100 2.987249 2.071795 5.653828 16 17 18 19 20 16 H 0.000000 17 H 1.815085 0.000000 18 H 1.815253 1.804251 0.000000 19 C 6.092442 4.540533 6.228520 0.000000 20 H 5.961219 4.565794 6.329623 1.094769 0.000000 21 H 7.002882 5.498031 7.170735 1.096167 1.815382 22 H 6.304667 4.602192 6.149695 1.094294 1.814699 21 22 21 H 0.000000 22 H 1.803086 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3436690 0.5594303 0.4374764 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.7895161064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000237 0.000108 -0.000044 Rot= 1.000000 0.000007 -0.000026 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224509019701 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.76D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=4.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=3.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.44D-07 Max=8.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.54D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.15D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001020 0.000027870 0.000035232 2 6 0.000027484 -0.000097340 0.000061662 3 6 0.000041125 -0.000077034 0.000024971 4 6 0.000048489 -0.000038929 0.000035153 5 1 0.000004290 0.000009194 0.000002338 6 1 0.000001919 -0.000009803 0.000012843 7 1 0.000005663 -0.000005869 -0.000003440 8 1 0.000008536 -0.000003265 0.000002665 9 6 -0.000150466 -0.000009448 0.000084467 10 6 0.000066570 -0.000028431 -0.000019597 11 8 -0.000653897 0.000011210 -0.000081773 12 8 0.000175136 0.000068446 0.000087970 13 8 0.000076367 0.000039136 -0.000163816 14 8 0.000162264 -0.000039636 0.000022846 15 6 -0.000025226 0.000021339 0.000041948 16 1 0.000023437 0.000011539 0.000010758 17 1 -0.000033061 0.000001093 0.000023048 18 1 -0.000008676 0.000010604 -0.000033150 19 6 0.000193442 0.000082286 -0.000101817 20 1 0.000011609 0.000005236 0.000007419 21 1 -0.000004888 -0.000004602 -0.000025617 22 1 0.000030903 0.000026403 -0.000024111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653897 RMS 0.000100741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 17 Maximum DWI gradient std dev = 0.043431333 at pt 143 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 23.49057 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338086 1.328527 -0.111986 2 6 0 0.660486 0.642384 -0.453691 3 6 0 0.102206 1.787677 -0.043307 4 6 0 -1.297297 2.140641 -0.318247 5 1 0 -3.370937 1.622920 -0.319587 6 1 0 0.118002 -0.116061 -1.034854 7 1 0 0.671656 2.534462 0.528847 8 1 0 -1.446185 3.158682 -0.700607 9 6 0 -2.207839 -0.041261 0.445769 10 6 0 2.060243 0.310606 -0.121422 11 8 0 -2.218425 -0.400427 1.596961 12 8 0 -2.087815 -0.928506 -0.603775 13 8 0 2.931014 1.003841 0.352039 14 8 0 2.275193 -1.014358 -0.442871 15 6 0 -1.926823 -2.333051 -0.265125 16 1 0 -2.278309 -2.845406 -1.166698 17 1 0 -0.863056 -2.514330 -0.079522 18 1 0 -2.526840 -2.594290 0.613837 19 6 0 3.585996 -1.558715 -0.134897 20 1 0 3.653786 -2.426585 -0.798775 21 1 0 4.371133 -0.822522 -0.342566 22 1 0 3.594180 -1.848370 0.920329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.094994 0.000000 3 C 2.484062 1.338577 0.000000 4 C 1.336157 2.469015 1.469281 0.000000 5 H 1.093868 4.151121 3.488008 2.137292 0.000000 6 H 2.995144 1.098762 2.146540 2.758496 3.963377 7 H 3.305071 2.132010 1.099691 2.179321 4.230048 8 H 2.119299 3.291016 2.170072 1.097622 2.491668 9 C 1.484713 3.082805 2.986724 2.484654 2.169808 10 C 4.514593 1.476414 2.453926 3.828948 5.590988 11 O 2.433947 3.685207 3.586587 3.312631 3.015853 12 O 2.323508 3.169128 3.533832 3.182155 2.870007 13 O 5.299448 2.436216 2.961900 4.429471 6.367804 14 O 5.184683 2.313480 3.568322 4.767833 6.232913 15 C 3.687783 3.947523 4.598540 4.518080 4.211667 16 H 4.305544 4.616229 5.328633 5.151982 4.677325 17 H 4.116347 3.525056 4.409116 4.681272 4.843958 18 H 3.993863 4.666339 5.152220 4.979973 4.400982 19 C 6.590253 3.674925 4.831513 6.129062 7.652178 20 H 7.104581 4.300871 5.562774 6.753049 8.122489 21 H 7.049383 3.990890 5.012627 6.396251 8.119135 22 H 6.808093 4.086362 5.132575 6.432172 7.880362 6 7 8 9 10 6 H 0.000000 7 H 3.126815 0.000000 8 H 3.644495 2.527144 0.000000 9 C 2.758147 3.864291 3.483379 0.000000 10 C 2.188310 2.701215 4.554342 4.319958 0.000000 11 O 3.530751 4.255233 4.306092 1.205966 4.665341 12 O 2.389879 4.570521 4.138378 1.379548 4.355967 13 O 3.330268 2.734732 4.991120 5.244886 1.209538 14 O 2.410571 4.013688 5.597262 4.672705 1.380240 15 C 3.112690 5.574512 5.529900 2.415914 4.786050 16 H 3.634421 6.365544 6.079371 3.235467 5.465898 17 H 2.761671 5.311851 5.736623 2.863641 4.065427 18 H 3.981833 6.044974 5.999356 2.578365 5.479084 19 C 3.862403 5.068337 6.920745 6.017338 2.412978 20 H 4.230369 5.938659 7.564030 6.449597 3.238888 21 H 4.366632 5.070980 7.058284 6.671935 2.583234 22 H 4.348270 5.282389 7.287201 6.095431 2.845942 11 12 13 14 15 11 O 0.000000 12 O 2.266972 0.000000 13 O 5.480740 5.462251 0.000000 14 O 4.972969 4.366817 2.266078 0.000000 15 C 2.699525 1.453736 5.925734 4.407662 0.000000 16 H 3.690436 2.006907 6.652842 4.960952 1.094935 17 H 3.019306 2.071161 5.192180 3.497219 1.094948 18 H 2.423776 2.109539 6.542420 5.164527 1.095828 19 C 6.167030 5.727926 2.689387 1.452370 5.568459 20 H 6.657907 5.937023 3.689796 2.005385 5.606847 21 H 6.882020 6.465096 2.427349 2.107090 6.477033 22 H 6.028329 5.954335 2.982927 2.072105 5.667601 16 17 18 19 20 16 H 0.000000 17 H 1.815077 0.000000 18 H 1.815249 1.804250 0.000000 19 C 6.091819 4.550860 6.244981 0.000000 20 H 5.958232 4.574591 6.342218 1.094772 0.000000 21 H 6.999023 5.507099 7.185813 1.096151 1.815414 22 H 6.311568 4.616293 6.173915 1.094290 1.814718 21 22 21 H 0.000000 22 H 1.803032 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3457697 0.5579016 0.4366100 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6956428387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000238 0.000106 -0.000041 Rot= 1.000000 0.000008 -0.000026 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224546189514 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.76D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=8.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.54D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.34D-08 Max=2.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.13D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000915 0.000025559 0.000033108 2 6 0.000026800 -0.000089367 0.000056082 3 6 0.000038229 -0.000072109 0.000025459 4 6 0.000045355 -0.000036623 0.000033778 5 1 0.000004184 0.000008577 0.000002087 6 1 0.000001911 -0.000008949 0.000011489 7 1 0.000005213 -0.000005571 -0.000002646 8 1 0.000008039 -0.000003113 0.000002574 9 6 -0.000142833 -0.000011222 0.000083241 10 6 0.000062151 -0.000026828 -0.000019048 11 8 -0.000622645 0.000014449 -0.000090140 12 8 0.000171898 0.000064279 0.000091440 13 8 0.000071180 0.000033686 -0.000149892 14 8 0.000151261 -0.000036256 0.000016453 15 6 -0.000016750 0.000018868 0.000044398 16 1 0.000024460 0.000011583 0.000012775 17 1 -0.000034021 0.000001740 0.000022241 18 1 -0.000006150 0.000010658 -0.000034075 19 6 0.000179412 0.000075570 -0.000098344 20 1 0.000010521 0.000005446 0.000008180 21 1 -0.000006098 -0.000006142 -0.000024411 22 1 0.000028800 0.000025767 -0.000024750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622645 RMS 0.000095864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 17 Maximum DWI gradient std dev = 0.047757322 at pt 143 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 23.66588 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338202 1.329708 -0.111043 2 6 0 0.661403 0.639088 -0.451658 3 6 0 0.103631 1.784996 -0.042320 4 6 0 -1.295494 2.139372 -0.316997 5 1 0 -3.370225 1.627162 -0.318869 6 1 0 0.118117 -0.120631 -1.030439 7 1 0 0.674161 2.532379 0.528093 8 1 0 -1.442605 3.157745 -0.699445 9 6 0 -2.213220 -0.040503 0.446634 10 6 0 2.062396 0.309512 -0.122232 11 8 0 -2.235990 -0.400697 1.597326 12 8 0 -2.082833 -0.926925 -0.602404 13 8 0 2.933222 1.004912 0.348037 14 8 0 2.279104 -1.015377 -0.442627 15 6 0 -1.927414 -2.332023 -0.263486 16 1 0 -2.270486 -2.843004 -1.169080 17 1 0 -0.865874 -2.515108 -0.067251 18 1 0 -2.536743 -2.593194 0.609072 19 6 0 3.592460 -1.556000 -0.138796 20 1 0 3.657679 -2.427552 -0.798098 21 1 0 4.375122 -0.819743 -0.355296 22 1 0 3.607404 -1.839559 0.918007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.096870 0.000000 3 C 2.484866 1.338570 0.000000 4 C 1.336118 2.469500 1.469211 0.000000 5 H 1.093956 4.153064 3.488419 2.137023 0.000000 6 H 2.997045 1.098782 2.146626 2.759513 3.966061 7 H 3.305941 2.131812 1.099753 2.179030 4.230108 8 H 2.118969 3.291182 2.169585 1.097721 2.490631 9 C 1.484622 3.087430 2.989870 2.485398 2.169277 10 C 4.517321 1.476456 2.453609 3.829066 5.593589 11 O 2.433778 3.697888 3.597155 3.316793 3.011727 12 O 2.323584 3.163219 3.528290 3.178606 2.874218 13 O 5.301336 2.436083 2.960995 4.428466 6.369097 14 O 5.189306 2.313935 3.568616 4.769274 6.238048 15 C 3.687853 3.945236 4.596075 4.516144 4.214252 16 H 4.305294 4.608214 5.322067 5.147885 4.681311 17 H 4.117315 3.525521 4.408112 4.680932 4.847008 18 H 3.993388 4.669148 5.154070 4.979507 4.400815 19 C 6.595517 3.675241 4.831510 6.130222 7.657933 20 H 7.109123 4.301392 5.563094 6.754418 8.127840 21 H 7.053264 3.991139 5.012809 6.396383 8.122750 22 H 6.815676 4.086392 5.131867 6.433936 7.888937 6 7 8 9 10 6 H 0.000000 7 H 3.126767 0.000000 8 H 3.645979 2.525595 0.000000 9 C 2.761032 3.868245 3.483695 0.000000 10 C 2.188626 2.700233 4.553091 4.327471 0.000000 11 O 3.539125 4.267924 4.308959 1.205964 4.683737 12 O 2.382752 4.565722 4.135678 1.379574 4.352271 13 O 3.330444 2.732935 4.987962 5.252473 1.209575 14 O 2.411630 4.013068 5.597501 4.682108 1.380197 15 C 3.108483 5.572898 5.528350 2.415993 4.787091 16 H 3.624356 6.359723 6.075766 3.235402 5.459680 17 H 2.762153 5.310675 5.737033 2.864103 4.068938 18 H 3.981187 6.048799 5.998555 2.578234 5.487494 19 C 3.863466 5.067155 6.919942 6.028713 2.412780 20 H 4.231354 5.938103 7.564269 6.458700 3.239327 21 H 4.366540 5.070918 7.055834 6.682556 2.584229 22 H 4.350434 5.279185 7.286411 6.110520 2.843880 11 12 13 14 15 11 O 0.000000 12 O 2.266976 0.000000 13 O 5.500656 5.458584 0.000000 14 O 4.992526 4.365759 2.265962 0.000000 15 C 2.699603 1.453727 5.927467 4.411399 0.000000 16 H 3.690400 2.006912 6.647305 4.956483 1.094943 17 H 3.019729 2.071160 5.195780 3.504424 1.094941 18 H 2.423663 2.109541 6.552482 5.175710 1.095833 19 C 6.190289 5.728842 2.688842 1.452408 5.575551 20 H 6.676940 5.936637 3.690565 2.005259 5.611434 21 H 6.906167 6.463570 2.429633 2.106939 6.482082 22 H 6.056159 5.960147 2.978322 2.072433 5.680903 16 17 18 19 20 16 H 0.000000 17 H 1.815070 0.000000 18 H 1.815247 1.804249 0.000000 19 C 6.090320 4.560894 6.261167 0.000000 20 H 5.954272 4.583048 6.354402 1.094776 0.000000 21 H 6.994279 5.515911 7.200627 1.096133 1.815447 22 H 6.317628 4.630045 6.197899 1.094286 1.814739 21 22 21 H 0.000000 22 H 1.802974 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3478957 0.5564083 0.4357597 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6046244313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000241 0.000104 -0.000039 Rot= 1.000000 0.000009 -0.000026 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224581435985 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.76D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.55D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.40D-07 Max=8.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.53D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.34D-08 Max=2.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.11D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000903 0.000023390 0.000031083 2 6 0.000025944 -0.000081816 0.000050744 3 6 0.000035384 -0.000067331 0.000025695 4 6 0.000042252 -0.000034339 0.000032332 5 1 0.000004065 0.000007989 0.000001859 6 1 0.000001880 -0.000008145 0.000010211 7 1 0.000004779 -0.000005274 -0.000001929 8 1 0.000007548 -0.000002963 0.000002471 9 6 -0.000135337 -0.000013013 0.000082051 10 6 0.000057702 -0.000025385 -0.000018466 11 8 -0.000591461 0.000017463 -0.000098015 12 8 0.000168323 0.000060493 0.000094608 13 8 0.000066071 0.000028499 -0.000136326 14 8 0.000140516 -0.000033124 0.000010456 15 6 -0.000008530 0.000016482 0.000046553 16 1 0.000025409 0.000011700 0.000014879 17 1 -0.000035054 0.000002392 0.000021306 18 1 -0.000003540 0.000010711 -0.000035017 19 6 0.000165964 0.000069074 -0.000094854 20 1 0.000009509 0.000005738 0.000008908 21 1 -0.000007273 -0.000007624 -0.000023154 22 1 0.000026754 0.000025082 -0.000025396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591461 RMS 0.000091115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 9 Maximum DWI gradient std dev = 0.052597040 at pt 143 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 23.84118 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338321 1.330877 -0.110132 2 6 0 0.662337 0.635909 -0.449720 3 6 0 0.105025 1.782350 -0.041275 4 6 0 -1.293717 2.138122 -0.315735 5 1 0 -3.369508 1.631360 -0.318212 6 1 0 0.118297 -0.124980 -1.026294 7 1 0 0.676563 2.530245 0.527572 8 1 0 -1.439059 3.156825 -0.698265 9 6 0 -2.218579 -0.039735 0.447466 10 6 0 2.064509 0.308427 -0.123051 11 8 0 -2.253631 -0.400910 1.597541 12 8 0 -2.077669 -0.925379 -0.600900 13 8 0 2.935375 1.005869 0.344202 14 8 0 2.282922 -1.016359 -0.442540 15 6 0 -1.927713 -2.330991 -0.261682 16 1 0 -2.261953 -2.840677 -1.171310 17 1 0 -0.868554 -2.515731 -0.054481 18 1 0 -2.546540 -2.592137 0.604179 19 6 0 3.598729 -1.553378 -0.142774 20 1 0 3.661279 -2.428740 -0.797276 21 1 0 4.378949 -0.817258 -0.368267 22 1 0 3.620426 -1.830595 0.915589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.098749 0.000000 3 C 2.485661 1.338563 0.000000 4 C 1.336081 2.469968 1.469144 0.000000 5 H 1.094045 4.154996 3.488822 2.136755 0.000000 6 H 2.998973 1.098804 2.146706 2.760490 3.968740 7 H 3.306762 2.131621 1.099813 2.178746 4.230135 8 H 2.118645 3.291300 2.169104 1.097820 2.489601 9 C 1.484531 3.092105 2.992991 2.486142 2.168746 10 C 4.520009 1.476497 2.453306 3.829177 5.596140 11 O 2.433600 3.710679 3.607714 3.320955 3.007560 12 O 2.323679 3.157231 3.522660 3.175049 2.878485 13 O 5.303199 2.435957 2.960134 4.427498 6.370368 14 O 5.193833 2.314376 3.568896 4.770658 6.243064 15 C 3.687933 3.942869 4.593494 4.514183 4.216895 16 H 4.305089 4.599871 5.315256 5.143727 4.685464 17 H 4.118217 3.526000 4.406987 4.680531 4.850020 18 H 3.992949 4.672031 5.155924 4.979072 4.400683 19 C 6.600649 3.675540 4.831496 6.131323 7.663529 20 H 7.113514 4.301921 5.563430 6.755745 8.133012 21 H 7.057113 3.991433 5.013114 6.396576 8.126305 22 H 6.823026 4.086319 5.130985 6.435502 7.897252 6 7 8 9 10 6 H 0.000000 7 H 3.126720 0.000000 8 H 3.647355 2.524111 0.000000 9 C 2.764095 3.872087 3.484012 0.000000 10 C 2.188934 2.699292 4.551838 4.334921 0.000000 11 O 3.547772 4.280484 4.311813 1.205964 4.702119 12 O 2.375682 4.560766 4.133000 1.379599 4.348362 13 O 3.330617 2.731223 4.984879 5.259961 1.209611 14 O 2.412660 4.012469 5.597678 4.691419 1.380158 15 C 3.104396 5.571068 5.526799 2.416061 4.787858 16 H 3.614087 6.353572 6.072145 3.235366 5.452887 17 H 2.762967 5.309242 5.737406 2.864451 4.072276 18 H 3.980787 6.052525 5.997786 2.578154 5.495808 19 C 3.864497 5.066004 6.919096 6.039915 2.412580 20 H 4.232314 5.937616 7.564508 6.467569 3.239805 21 H 4.366396 5.071092 7.053471 6.693082 2.585331 22 H 4.352579 5.275776 7.285415 6.125382 2.841666 11 12 13 14 15 11 O 0.000000 12 O 2.266975 0.000000 13 O 5.520477 5.454681 0.000000 14 O 5.012088 4.364414 2.265847 0.000000 15 C 2.699657 1.453720 5.928858 4.414795 0.000000 16 H 3.690402 2.006911 6.641153 4.951276 1.094951 17 H 3.019948 2.071172 5.199086 3.511482 1.094933 18 H 2.423642 2.109535 6.562365 5.186753 1.095837 19 C 6.213453 5.729377 2.688295 1.452446 5.582149 20 H 6.695775 5.935839 3.691401 2.005125 5.615447 21 H 6.930286 6.461713 2.432142 2.106772 6.486659 22 H 6.083881 5.965522 2.973433 2.072779 5.693700 16 17 18 19 20 16 H 0.000000 17 H 1.815064 0.000000 18 H 1.815247 1.804248 0.000000 19 C 6.087908 4.570617 6.277045 0.000000 20 H 5.949309 4.591154 6.366144 1.094780 0.000000 21 H 6.988611 5.524451 7.215141 1.096113 1.815481 22 H 6.322800 4.643425 6.221608 1.094282 1.814760 21 22 21 H 0.000000 22 H 1.802913 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3500481 0.5549527 0.4349268 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.5167186411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000243 0.000102 -0.000036 Rot= 1.000000 0.000010 -0.000026 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224614806883 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.63D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.38D-07 Max=8.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.53D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.34D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=2.09D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000954 0.000021331 0.000029158 2 6 0.000024918 -0.000074654 0.000045649 3 6 0.000032594 -0.000062705 0.000025704 4 6 0.000039194 -0.000032085 0.000030814 5 1 0.000003936 0.000007420 0.000001646 6 1 0.000001831 -0.000007388 0.000009007 7 1 0.000004362 -0.000004983 -0.000001286 8 1 0.000007065 -0.000002814 0.000002359 9 6 -0.000128016 -0.000014760 0.000080898 10 6 0.000053293 -0.000024070 -0.000017835 11 8 -0.000560394 0.000020241 -0.000105378 12 8 0.000164415 0.000057048 0.000097444 13 8 0.000061051 0.000023570 -0.000123156 14 8 0.000130050 -0.000030226 0.000004845 15 6 -0.000000630 0.000014154 0.000048419 16 1 0.000026274 0.000011888 0.000017073 17 1 -0.000036160 0.000003049 0.000020244 18 1 -0.000000856 0.000010760 -0.000035961 19 6 0.000153100 0.000062807 -0.000091350 20 1 0.000008569 0.000006109 0.000009595 21 1 -0.000008407 -0.000009043 -0.000021847 22 1 0.000024765 0.000024348 -0.000026042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560394 RMS 0.000086502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 19 Maximum DWI gradient std dev = 0.058013807 at pt 190 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 24.01649 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338444 1.332035 -0.109255 2 6 0 0.663283 0.632847 -0.447880 3 6 0 0.106385 1.779743 -0.040174 4 6 0 -1.291971 2.136894 -0.314466 5 1 0 -3.368792 1.635513 -0.317616 6 1 0 0.118535 -0.129105 -1.022426 7 1 0 0.678859 2.528063 0.527281 8 1 0 -1.435554 3.155922 -0.697071 9 6 0 -2.223912 -0.038956 0.448264 10 6 0 2.066576 0.307351 -0.123878 11 8 0 -2.271334 -0.401063 1.597605 12 8 0 -2.072318 -0.923868 -0.599262 13 8 0 2.937467 1.006706 0.340549 14 8 0 2.286638 -1.017305 -0.442618 15 6 0 -1.927702 -2.329952 -0.259708 16 1 0 -2.252683 -2.838425 -1.173371 17 1 0 -0.871084 -2.516184 -0.041212 18 1 0 -2.556201 -2.591122 0.599155 19 6 0 3.604795 -1.550855 -0.146832 20 1 0 3.664585 -2.430145 -0.796314 21 1 0 4.382607 -0.815077 -0.381471 22 1 0 3.633234 -1.821491 0.913070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.100628 0.000000 3 C 2.486445 1.338554 0.000000 4 C 1.336045 2.470419 1.469079 0.000000 5 H 1.094134 4.156913 3.489217 2.136487 0.000000 6 H 3.000927 1.098829 2.146780 2.761428 3.971408 7 H 3.307534 2.131438 1.099871 2.178468 4.230127 8 H 2.118326 3.291370 2.168631 1.097917 2.488582 9 C 1.484439 3.096819 2.996084 2.486884 2.168217 10 C 4.522654 1.476536 2.453017 3.829281 5.598640 11 O 2.433414 3.723567 3.618257 3.325116 3.003352 12 O 2.323796 3.151157 3.516936 3.171484 2.882810 13 O 5.305036 2.435838 2.959317 4.426569 6.371615 14 O 5.198261 2.314803 3.569165 4.771985 6.247956 15 C 3.688021 3.940405 4.590784 4.512191 4.219598 16 H 4.304932 4.591179 5.308184 5.139503 4.689791 17 H 4.119050 3.526480 4.405728 4.680059 4.852992 18 H 3.992546 4.674969 5.157767 4.978667 4.400593 19 C 6.605646 3.675824 4.831472 6.132366 7.668964 20 H 7.117753 4.302458 5.563783 6.757031 8.138004 21 H 7.060929 3.991775 5.013546 6.396831 8.129800 22 H 6.830140 4.086144 5.129933 6.436870 7.905303 6 7 8 9 10 6 H 0.000000 7 H 3.126676 0.000000 8 H 3.648623 2.522695 0.000000 9 C 2.767330 3.875811 3.484329 0.000000 10 C 2.189234 2.698394 4.550585 4.342299 0.000000 11 O 3.556683 4.292903 4.314651 1.205966 4.720467 12 O 2.368661 4.555645 4.130342 1.379623 4.344230 13 O 3.330787 2.729598 4.981877 5.267338 1.209645 14 O 2.413659 4.011894 5.597793 4.700628 1.380121 15 C 3.100412 5.569006 5.525244 2.416119 4.788327 16 H 3.603592 6.347075 6.068506 3.235360 5.445488 17 H 2.764105 5.307537 5.737732 2.864680 4.075418 18 H 3.980611 6.056141 5.997047 2.578127 5.503997 19 C 3.865494 5.064889 6.918210 6.050934 2.412379 20 H 4.233247 5.937195 7.564748 6.476199 3.240321 21 H 4.366198 5.071505 7.051200 6.703500 2.586541 22 H 4.354701 5.272171 7.284216 6.140003 2.839303 11 12 13 14 15 11 O 0.000000 12 O 2.266970 0.000000 13 O 5.540181 5.450533 0.000000 14 O 5.031637 4.362771 2.265734 0.000000 15 C 2.699687 1.453714 5.929879 4.417823 0.000000 16 H 3.690445 2.006904 6.634354 4.945292 1.094960 17 H 3.019960 2.071196 5.202073 3.518377 1.094926 18 H 2.423718 2.109522 6.572034 5.197622 1.095840 19 C 6.236503 5.729521 2.687747 1.452481 5.588225 20 H 6.714398 5.934623 3.692303 2.004982 5.618866 21 H 6.954356 6.459514 2.434879 2.106589 6.490737 22 H 6.111475 5.970443 2.968261 2.073143 5.705957 16 17 18 19 20 16 H 0.000000 17 H 1.815059 0.000000 18 H 1.815249 1.804246 0.000000 19 C 6.084543 4.580012 6.292577 0.000000 20 H 5.943309 4.598899 6.377415 1.094784 0.000000 21 H 6.981985 5.532704 7.229316 1.096091 1.815515 22 H 6.327038 4.656408 6.244996 1.094278 1.814782 21 22 21 H 0.000000 22 H 1.802849 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3522279 0.5535367 0.4341131 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.4321817385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000246 0.000101 -0.000034 Rot= 1.000000 0.000012 -0.000026 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224646351184 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.62D-06 Max=3.57D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=8.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.53D-07 Max=1.65D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.33D-08 Max=2.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.08D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001061 0.000019381 0.000027308 2 6 0.000023760 -0.000067871 0.000040804 3 6 0.000029867 -0.000058235 0.000025508 4 6 0.000036200 -0.000029870 0.000029230 5 1 0.000003797 0.000006876 0.000001453 6 1 0.000001765 -0.000006677 0.000007875 7 1 0.000003962 -0.000004699 -0.000000711 8 1 0.000006592 -0.000002666 0.000002242 9 6 -0.000120872 -0.000016484 0.000079758 10 6 0.000048935 -0.000022872 -0.000017164 11 8 -0.000529503 0.000022785 -0.000112212 12 8 0.000160164 0.000053919 0.000099943 13 8 0.000056152 0.000018916 -0.000110397 14 8 0.000119886 -0.000027530 -0.000000379 15 6 0.000006894 0.000011877 0.000050011 16 1 0.000027041 0.000012147 0.000019351 17 1 -0.000037334 0.000003705 0.000019050 18 1 0.000001895 0.000010799 -0.000036893 19 6 0.000140821 0.000056775 -0.000087841 20 1 0.000007699 0.000006550 0.000010234 21 1 -0.000009491 -0.000010387 -0.000020497 22 1 0.000022834 0.000023561 -0.000026673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529503 RMS 0.000082030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 21 Maximum DWI gradient std dev = 0.064050114 at pt 190 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 24.19179 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338575 1.333183 -0.108411 2 6 0 0.664235 0.629904 -0.446143 3 6 0 0.107708 1.777175 -0.039021 4 6 0 -1.290258 2.135691 -0.313193 5 1 0 -3.368078 1.639618 -0.317080 6 1 0 0.118827 -0.133004 -1.018843 7 1 0 0.681046 2.525836 0.527220 8 1 0 -1.432093 3.155041 -0.695868 9 6 0 -2.229215 -0.038164 0.449027 10 6 0 2.068592 0.306280 -0.124710 11 8 0 -2.289086 -0.401157 1.597511 12 8 0 -2.066778 -0.922387 -0.597484 13 8 0 2.939491 1.007417 0.337090 14 8 0 2.290245 -1.018216 -0.442865 15 6 0 -1.927361 -2.328903 -0.257560 16 1 0 -2.242651 -2.836251 -1.175245 17 1 0 -0.873454 -2.516451 -0.027443 18 1 0 -2.565692 -2.590154 0.593998 19 6 0 3.610649 -1.548435 -0.150974 20 1 0 3.667594 -2.431762 -0.795219 21 1 0 4.386087 -0.813205 -0.394896 22 1 0 3.645812 -1.812264 0.910439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.102505 0.000000 3 C 2.487216 1.338545 0.000000 4 C 1.336010 2.470853 1.469018 0.000000 5 H 1.094222 4.158814 3.489603 2.136221 0.000000 6 H 3.002901 1.098856 2.146849 2.762325 3.974062 7 H 3.308256 2.131262 1.099927 2.178198 4.230087 8 H 2.118014 3.291393 2.168167 1.098012 2.487575 9 C 1.484349 3.101564 2.999143 2.487622 2.167691 10 C 4.525253 1.476573 2.452742 3.829379 5.601087 11 O 2.433219 3.736538 3.628772 3.329271 2.999108 12 O 2.323933 3.144988 3.511112 3.167909 2.887192 13 O 5.306843 2.435726 2.958545 4.425681 6.372837 14 O 5.202588 2.315215 3.569422 4.773254 6.252722 15 C 3.688118 3.937826 4.587934 4.510166 4.222365 16 H 4.304825 4.582119 5.300839 5.135211 4.694298 17 H 4.119808 3.526946 4.404320 4.679509 4.855919 18 H 3.992184 4.677938 5.159588 4.978287 4.400552 19 C 6.610507 3.676091 4.831441 6.133351 7.674237 20 H 7.121838 4.303001 5.564151 6.758274 8.142815 21 H 7.064710 3.992163 5.014105 6.397152 8.133233 22 H 6.837016 4.085866 5.128716 6.438044 7.913087 6 7 8 9 10 6 H 0.000000 7 H 3.126633 0.000000 8 H 3.649781 2.521349 0.000000 9 C 2.770729 3.879411 3.484645 0.000000 10 C 2.189526 2.697541 4.549335 4.349593 0.000000 11 O 3.565846 4.305171 4.317473 1.205970 4.738762 12 O 2.361681 4.550356 4.127702 1.379646 4.339864 13 O 3.330955 2.728062 4.978959 5.274590 1.209678 14 O 2.414624 4.011346 5.597846 4.709724 1.380088 15 C 3.096515 5.566701 5.523680 2.416168 4.788473 16 H 3.592852 6.340218 6.064848 3.235387 5.437457 17 H 2.765558 5.305542 5.738004 2.864789 4.078345 18 H 3.980639 6.059631 5.996338 2.578156 5.512028 19 C 3.866454 5.063814 6.917286 6.061760 2.412177 20 H 4.234152 5.936842 7.564988 6.484583 3.240874 21 H 4.365947 5.072161 7.049026 6.713800 2.587862 22 H 4.356795 5.268378 7.282819 6.154370 2.836791 11 12 13 14 15 11 O 0.000000 12 O 2.266960 0.000000 13 O 5.559745 5.446128 0.000000 14 O 5.051156 4.360819 2.265622 0.000000 15 C 2.699692 1.453709 5.930505 4.420457 0.000000 16 H 3.690530 2.006891 6.626881 4.938500 1.094968 17 H 3.019762 2.071233 5.204717 3.525092 1.094920 18 H 2.423893 2.109501 6.581457 5.208282 1.095843 19 C 6.259419 5.729266 2.687199 1.452515 5.593751 20 H 6.732796 5.932986 3.693266 2.004832 5.621670 21 H 6.978352 6.456967 2.437849 2.106391 6.494292 22 H 6.138917 5.974897 2.962806 2.073524 5.717639 16 17 18 19 20 16 H 0.000000 17 H 1.815054 0.000000 18 H 1.815252 1.804243 0.000000 19 C 6.080192 4.589062 6.307722 0.000000 20 H 5.936247 4.606274 6.388182 1.094788 0.000000 21 H 6.974369 5.540653 7.243114 1.096068 1.815549 22 H 6.330294 4.668968 6.268017 1.094276 1.814806 21 22 21 H 0.000000 22 H 1.802782 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3544360 0.5521624 0.4333200 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.3512658672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000248 0.000099 -0.000031 Rot= 1.000000 0.000013 -0.000026 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224676118881 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.75D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=4.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.62D-06 Max=3.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=8.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.52D-07 Max=1.65D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.33D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=2.06D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001208 0.000017530 0.000025524 2 6 0.000022490 -0.000061450 0.000036208 3 6 0.000027218 -0.000053928 0.000025132 4 6 0.000033274 -0.000027703 0.000027597 5 1 0.000003650 0.000006353 0.000001272 6 1 0.000001688 -0.000006007 0.000006815 7 1 0.000003577 -0.000004422 -0.000000200 8 1 0.000006129 -0.000002520 0.000002117 9 6 -0.000113920 -0.000018183 0.000078621 10 6 0.000044665 -0.000021775 -0.000016448 11 8 -0.000498839 0.000025089 -0.000118497 12 8 0.000155563 0.000051080 0.000102091 13 8 0.000051387 0.000014537 -0.000098079 14 8 0.000110052 -0.000025015 -0.000005222 15 6 0.000013982 0.000009642 0.000051332 16 1 0.000027692 0.000012474 0.000021704 17 1 -0.000038564 0.000004350 0.000017728 18 1 0.000004694 0.000010830 -0.000037794 19 6 0.000129125 0.000050990 -0.000084333 20 1 0.000006897 0.000007051 0.000010814 21 1 -0.000010514 -0.000011646 -0.000019108 22 1 0.000020963 0.000022723 -0.000027273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498839 RMS 0.000077705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 23 Maximum DWI gradient std dev = 0.070764670 at pt 190 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 24.36710 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338716 1.334322 -0.107605 2 6 0 0.665190 0.627083 -0.444512 3 6 0 0.108988 1.774652 -0.037820 4 6 0 -1.288584 2.134515 -0.311920 5 1 0 -3.367373 1.643672 -0.316606 6 1 0 0.119168 -0.136674 -1.015552 7 1 0 0.683118 2.523566 0.527388 8 1 0 -1.428681 3.154182 -0.694661 9 6 0 -2.234483 -0.037359 0.449755 10 6 0 2.070549 0.305212 -0.125545 11 8 0 -2.306872 -0.401191 1.597258 12 8 0 -2.061046 -0.920936 -0.595566 13 8 0 2.941442 1.007996 0.333841 14 8 0 2.293736 -1.019093 -0.443289 15 6 0 -1.926672 -2.327840 -0.255232 16 1 0 -2.231836 -2.834154 -1.176911 17 1 0 -0.875651 -2.516516 -0.013178 18 1 0 -2.574981 -2.589236 0.588712 19 6 0 3.616285 -1.546123 -0.155201 20 1 0 3.670304 -2.433586 -0.793999 21 1 0 4.389383 -0.811649 -0.408529 22 1 0 3.658146 -1.802931 0.907687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.104376 0.000000 3 C 2.487974 1.338535 0.000000 4 C 1.335976 2.471268 1.468959 0.000000 5 H 1.094310 4.160695 3.489980 2.135957 0.000000 6 H 3.004894 1.098886 2.146911 2.763179 3.976697 7 H 3.308927 2.131093 1.099980 2.177936 4.230013 8 H 2.117709 3.291368 2.167711 1.098107 2.486582 9 C 1.484258 3.106333 3.002161 2.488355 2.167168 10 C 4.527804 1.476609 2.452482 3.829472 5.603479 11 O 2.433017 3.749577 3.639251 3.333418 2.994829 12 O 2.324090 3.138717 3.505185 3.164322 2.891630 13 O 5.308619 2.435621 2.957818 4.424836 6.374034 14 O 5.206809 2.315611 3.569669 4.774465 6.257357 15 C 3.688224 3.935116 4.584933 4.508102 4.225197 16 H 4.304769 4.572672 5.293211 5.130849 4.698989 17 H 4.120488 3.527386 4.402753 4.678873 4.858798 18 H 3.991865 4.680916 5.161371 4.977930 4.400568 19 C 6.615230 3.676341 4.831403 6.134280 7.679344 20 H 7.125769 4.303549 5.564534 6.759475 8.147443 21 H 7.068455 3.992600 5.014794 6.397540 8.136603 22 H 6.843649 4.085485 5.127339 6.439026 7.920599 6 7 8 9 10 6 H 0.000000 7 H 3.126592 0.000000 8 H 3.650827 2.520075 0.000000 9 C 2.774285 3.882880 3.484959 0.000000 10 C 2.189810 2.696735 4.548091 4.356791 0.000000 11 O 3.575250 4.317275 4.320276 1.205975 4.756981 12 O 2.354737 4.544893 4.125081 1.379668 4.335256 13 O 3.331121 2.726617 4.976134 5.281705 1.209709 14 O 2.415553 4.010827 5.597839 4.718697 1.380057 15 C 3.092694 5.564138 5.522106 2.416207 4.788273 16 H 3.581851 6.332990 6.061171 3.235446 5.428767 17 H 2.767321 5.303243 5.738212 2.864777 4.081038 18 H 3.980850 6.062979 5.995657 2.578241 5.519869 19 C 3.867374 5.062782 6.916326 6.072382 2.411975 20 H 4.235027 5.936555 7.565227 6.492714 3.241460 21 H 4.365640 5.073066 7.046954 6.723970 2.589295 22 H 4.358857 5.264408 7.281229 6.168470 2.834131 11 12 13 14 15 11 O 0.000000 12 O 2.266945 0.000000 13 O 5.579143 5.441458 0.000000 14 O 5.070624 4.358549 2.265512 0.000000 15 C 2.699675 1.453706 5.930712 4.422672 0.000000 16 H 3.690658 2.006872 6.618708 4.930868 1.094976 17 H 3.019354 2.071283 5.206996 3.531612 1.094913 18 H 2.424168 2.109471 6.590597 5.218696 1.095844 19 C 6.282179 5.728601 2.686652 1.452547 5.598701 20 H 6.750953 5.930924 3.694285 2.004676 5.623841 21 H 7.002249 6.454066 2.441055 2.106176 6.497298 22 H 6.166184 5.978867 2.957072 2.073922 5.728709 16 17 18 19 20 16 H 0.000000 17 H 1.815051 0.000000 18 H 1.815257 1.804240 0.000000 19 C 6.074820 4.597751 6.322442 0.000000 20 H 5.928097 4.613270 6.398414 1.094792 0.000000 21 H 6.965737 5.548284 7.256492 1.096042 1.815583 22 H 6.332524 4.681080 6.290620 1.094273 1.814830 21 22 21 H 0.000000 22 H 1.802712 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3566728 0.5508321 0.4325491 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2742163672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000252 0.000097 -0.000029 Rot= 1.000000 0.000014 -0.000026 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224704160579 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.74D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.61D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.33D-07 Max=8.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.52D-07 Max=1.65D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.33D-08 Max=2.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.06D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001395 0.000015766 0.000023795 2 6 0.000021140 -0.000055384 0.000031868 3 6 0.000024657 -0.000049786 0.000024601 4 6 0.000030434 -0.000025586 0.000025920 5 1 0.000003494 0.000005853 0.000001097 6 1 0.000001602 -0.000005376 0.000005824 7 1 0.000003207 -0.000004156 0.000000251 8 1 0.000005680 -0.000002377 0.000001985 9 6 -0.000107156 -0.000019856 0.000077462 10 6 0.000040501 -0.000020764 -0.000015701 11 8 -0.000468463 0.000027155 -0.000124196 12 8 0.000150603 0.000048501 0.000103871 13 8 0.000046782 0.000010446 -0.000086219 14 8 0.000100577 -0.000022658 -0.000009677 15 6 0.000020572 0.000007441 0.000052391 16 1 0.000028214 0.000012867 0.000024120 17 1 -0.000039839 0.000004980 0.000016276 18 1 0.000007525 0.000010846 -0.000038645 19 6 0.000118019 0.000045466 -0.000080838 20 1 0.000006160 0.000007602 0.000011331 21 1 -0.000011466 -0.000012812 -0.000017686 22 1 0.000019152 0.000021830 -0.000027829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468463 RMS 0.000073532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 23 Maximum DWI gradient std dev = 0.078216771 at pt 142 Point Number: 140 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 24.54240 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338870 1.335451 -0.106838 2 6 0 0.666143 0.624384 -0.442992 3 6 0 0.110223 1.772174 -0.036573 4 6 0 -1.286951 2.133369 -0.310653 5 1 0 -3.366678 1.647674 -0.316196 6 1 0 0.119553 -0.140110 -1.012563 7 1 0 0.685071 2.521253 0.527784 8 1 0 -1.425324 3.153347 -0.693456 9 6 0 -2.239711 -0.036540 0.450445 10 6 0 2.072443 0.304148 -0.126381 11 8 0 -2.324676 -0.401164 1.596841 12 8 0 -2.055124 -0.919512 -0.593505 13 8 0 2.943313 1.008435 0.330818 14 8 0 2.297103 -1.019934 -0.443897 15 6 0 -1.925619 -2.326760 -0.252717 16 1 0 -2.220223 -2.832137 -1.178348 17 1 0 -0.877666 -2.516365 0.001579 18 1 0 -2.584033 -2.588373 0.583299 19 6 0 3.621693 -1.543925 -0.159516 20 1 0 3.672713 -2.435607 -0.792666 21 1 0 4.392489 -0.810413 -0.422353 22 1 0 3.670220 -1.793513 0.904805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.106238 0.000000 3 C 2.488718 1.338524 0.000000 4 C 1.335944 2.471664 1.468903 0.000000 5 H 1.094397 4.162553 3.490348 2.135695 0.000000 6 H 3.006902 1.098919 2.146968 2.763989 3.979310 7 H 3.309545 2.130933 1.100031 2.177682 4.229907 8 H 2.117412 3.291295 2.167265 1.098199 2.485605 9 C 1.484168 3.111115 3.005132 2.489081 2.166649 10 C 4.530303 1.476642 2.452239 3.829560 5.605812 11 O 2.432808 3.762667 3.649681 3.337553 2.990521 12 O 2.324266 3.132341 3.499153 3.160724 2.896121 13 O 5.310361 2.435525 2.957139 4.424036 6.375205 14 O 5.210921 2.315991 3.569906 4.775617 6.261858 15 C 3.688339 3.932262 4.581771 4.505996 4.228098 16 H 4.304765 4.562828 5.285292 5.126416 4.703868 17 H 4.121087 3.527789 4.401017 4.678144 4.861624 18 H 3.991590 4.683879 5.163102 4.977592 4.400650 19 C 6.619811 3.676575 4.831362 6.135155 7.684282 20 H 7.129542 4.304101 5.564929 6.760632 8.151886 21 H 7.072162 3.993085 5.015614 6.397997 8.139910 22 H 6.850036 4.085005 5.125807 6.439820 7.927834 6 7 8 9 10 6 H 0.000000 7 H 3.126553 0.000000 8 H 3.651758 2.518876 0.000000 9 C 2.777993 3.886211 3.485271 0.000000 10 C 2.190083 2.695977 4.546854 4.363882 0.000000 11 O 3.584883 4.329201 4.323059 1.205983 4.775103 12 O 2.347828 4.539253 4.122477 1.379689 4.330399 13 O 3.331283 2.725266 4.973407 5.288669 1.209738 14 O 2.416443 4.010339 5.597769 4.727536 1.380030 15 C 3.088936 5.561305 5.520518 2.416236 4.787706 16 H 3.570580 6.325378 6.057476 3.235539 5.419400 17 H 2.769389 5.300626 5.738348 2.864643 4.083480 18 H 3.981224 6.066169 5.995003 2.578383 5.527485 19 C 3.868252 5.061799 6.915334 6.082789 2.411773 20 H 4.235872 5.936334 7.565464 6.500586 3.242076 21 H 4.365277 5.074220 7.044987 6.733999 2.590842 22 H 4.360880 5.260273 7.279453 6.182288 2.831328 11 12 13 14 15 11 O 0.000000 12 O 2.266927 0.000000 13 O 5.598347 5.436517 0.000000 14 O 5.090023 4.355956 2.265403 0.000000 15 C 2.699635 1.453704 5.930475 4.424446 0.000000 16 H 3.690828 2.006847 6.609817 4.922371 1.094984 17 H 3.018737 2.071345 5.208886 3.537925 1.094907 18 H 2.424544 2.109434 6.599419 5.228826 1.095844 19 C 6.304760 5.727521 2.686107 1.452576 5.603052 20 H 6.768854 5.928434 3.695358 2.004513 5.625363 21 H 7.026018 6.450807 2.444501 2.105945 6.499736 22 H 6.193248 5.982338 2.951063 2.074337 5.739130 16 17 18 19 20 16 H 0.000000 17 H 1.815047 0.000000 18 H 1.815263 1.804237 0.000000 19 C 6.068401 4.606064 6.336694 0.000000 20 H 5.918841 4.619881 6.408080 1.094797 0.000000 21 H 6.956066 5.555585 7.269411 1.096015 1.815617 22 H 6.333686 4.692718 6.312752 1.094271 1.814856 21 22 21 H 0.000000 22 H 1.802639 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3589384 0.5495476 0.4318020 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2012629505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000255 0.000095 -0.000027 Rot= 1.000000 0.000016 -0.000026 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224730527658 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.74D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.20D-05 Max=2.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.61D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.32D-07 Max=8.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.52D-07 Max=1.65D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.32D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.06D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001606 0.000014090 0.000022106 2 6 0.000019732 -0.000049658 0.000027788 3 6 0.000022193 -0.000045816 0.000023934 4 6 0.000027694 -0.000023537 0.000024202 5 1 0.000003333 0.000005372 0.000000937 6 1 0.000001511 -0.000004783 0.000004906 7 1 0.000002852 -0.000003901 0.000000643 8 1 0.000005245 -0.000002237 0.000001850 9 6 -0.000100589 -0.000021502 0.000076265 10 6 0.000036481 -0.000019817 -0.000014912 11 8 -0.000438426 0.000028984 -0.000129293 12 8 0.000145274 0.000046152 0.000105274 13 8 0.000042343 0.000006642 -0.000074846 14 8 0.000091487 -0.000020437 -0.000013750 15 6 0.000026602 0.000005273 0.000053188 16 1 0.000028588 0.000013320 0.000026580 17 1 -0.000041143 0.000005585 0.000014698 18 1 0.000010369 0.000010847 -0.000039424 19 6 0.000107498 0.000040218 -0.000077357 20 1 0.000005488 0.000008186 0.000011772 21 1 -0.000012334 -0.000013867 -0.000016241 22 1 0.000017408 0.000020885 -0.000028319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438426 RMS 0.000069513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 23 Maximum DWI gradient std dev = 0.086463047 at pt 189 Point Number: 141 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 24.71770 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001457 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 -1.556940 1.007013 -0.626536 2 6 0 0.515276 1.227819 -0.622049 3 6 0 0.027208 2.339399 0.133796 4 6 0 -1.323963 2.336202 -0.149214 5 1 0 -2.155759 0.856160 -1.532779 6 1 0 0.438862 1.174494 -1.713140 7 1 0 0.599868 2.939705 0.822695 8 1 0 -2.038525 3.139349 -0.137639 9 6 0 -1.483308 -0.187653 0.244917 10 6 0 1.629593 0.419268 -0.055222 11 8 0 -1.232023 -0.302131 1.421264 12 8 0 -1.831124 -1.277803 -0.533927 13 8 0 2.468504 0.729343 0.756558 14 8 0 1.612351 -0.826370 -0.647809 15 6 0 -1.771317 -2.578014 0.109834 16 1 0 -2.338069 -3.214150 -0.577601 17 1 0 -0.721648 -2.880517 0.177679 18 1 0 -2.230651 -2.534961 1.103647 19 6 0 2.605850 -1.779750 -0.183755 20 1 0 2.505291 -2.599017 -0.902741 21 1 0 3.603406 -1.328434 -0.211412 22 1 0 2.350172 -2.090031 0.834460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083951 0.000000 3 C 2.205194 1.430077 0.000000 4 C 1.431383 2.198837 1.380496 0.000000 5 H 1.096639 2.846399 3.121348 2.190128 0.000000 6 H 2.278592 1.095063 2.222079 2.627353 2.620291 7 H 3.238424 2.241649 1.078373 2.238292 4.181255 8 H 2.240045 3.226530 2.231782 1.075071 2.678266 9 C 1.480568 2.597986 2.946184 2.559409 2.168396 10 C 3.290264 1.488876 2.508041 3.522353 4.086923 11 O 2.452125 3.093369 3.197017 3.071751 3.304738 12 O 2.303071 3.433876 4.121092 3.669639 2.378422 13 O 4.265471 2.442157 2.989990 4.217253 5.161487 14 O 3.661441 2.328933 3.625697 4.344237 4.220513 15 C 3.666145 4.499837 5.236050 4.941331 3.826164 16 H 4.293108 5.279644 6.078036 5.658474 4.184857 17 H 4.056768 4.364399 5.273541 5.261539 4.352596 18 H 3.999125 4.967561 5.458748 5.110770 4.296051 19 C 5.029008 3.688913 4.870075 5.690843 5.607211 20 H 5.438884 4.322455 5.621677 6.291850 5.836144 21 H 5.679419 4.029838 5.134331 6.141041 6.299718 22 H 5.195355 4.061575 5.050440 5.835959 5.881095 6 7 8 9 10 6 H 0.000000 7 H 3.093922 0.000000 8 H 3.532748 2.814821 0.000000 9 C 3.063359 3.801818 3.394637 0.000000 10 C 2.176442 2.860712 4.567354 3.185685 0.000000 11 O 3.846656 3.771420 3.863213 1.208322 3.299890 12 O 3.543605 5.053466 4.439740 1.384197 3.884041 13 O 3.227540 2.895146 5.188547 4.088945 1.207851 14 O 2.552540 4.167832 5.414434 3.284512 1.379518 15 C 4.721169 6.047802 5.728952 2.411436 4.536203 16 H 5.316106 6.961482 6.375754 3.250666 5.405270 17 H 4.622239 6.003118 6.170282 2.799314 4.058468 18 H 5.368486 6.169501 5.811669 2.608791 4.997192 19 C 3.970191 5.225913 6.765345 4.409053 2.409415 20 H 4.377928 6.106161 7.359381 4.800074 3.255023 21 H 4.305133 5.320491 7.197077 5.232998 2.640983 22 H 4.560755 5.325593 6.895800 4.319973 2.758142 11 12 13 14 15 11 O 0.000000 12 O 2.265751 0.000000 13 O 3.898675 4.917396 0.000000 14 O 3.556171 3.474806 2.263954 0.000000 15 C 2.681479 1.452087 5.415990 3.884777 0.000000 16 H 3.701169 2.002084 6.358793 4.616518 1.094734 17 H 2.907758 2.075093 4.852140 3.216909 1.094493 18 H 2.466509 2.102788 5.732208 4.555826 1.095676 19 C 4.414602 4.478985 2.683021 1.453039 4.459037 20 H 4.964291 4.548200 3.719221 2.001152 4.394897 21 H 5.205795 5.444326 2.541538 2.099240 5.527413 22 H 4.046362 4.473861 2.822932 2.082869 4.213061 16 17 18 19 20 16 H 0.000000 17 H 1.815096 0.000000 18 H 1.816434 1.803861 0.000000 19 C 5.162843 3.523431 5.061570 0.000000 20 H 4.893080 3.414628 5.143816 1.094646 0.000000 21 H 6.244288 4.611556 6.100927 1.095248 1.816087 22 H 5.023660 3.239183 4.610246 1.094718 1.816863 21 22 21 H 0.000000 22 H 1.801242 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0978277 0.8918672 0.5737112 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5532562048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.020766 -0.007351 0.002251 Rot= 0.999969 0.005551 -0.004627 0.003166 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151057002657 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.92D-04 Max=8.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.96D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.32D-05 Max=3.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.67D-06 Max=5.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.50D-06 Max=1.94D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.93D-07 Max=6.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 37 RMS=8.79D-08 Max=1.04D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.46D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=1.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006761976 -0.001316547 -0.001328197 2 6 -0.004015412 -0.001808337 -0.001061711 3 6 -0.000952032 0.002402182 -0.000057862 4 6 0.000486151 0.001214809 0.002046834 5 1 0.000994630 -0.000063387 -0.000332430 6 1 0.000646288 0.000604822 0.000045514 7 1 0.000147793 0.000319336 -0.000423638 8 1 -0.000206866 -0.000274858 0.000576657 9 6 -0.000484255 -0.000248166 0.000546040 10 6 -0.001685569 -0.000544294 0.000293956 11 8 -0.000228270 -0.000211144 0.000477409 12 8 -0.000166284 -0.000042247 0.000183385 13 8 -0.001148593 0.000292864 -0.000857876 14 8 -0.000169546 -0.000252100 -0.000050845 15 6 -0.000047549 -0.000078141 -0.000004373 16 1 -0.000001717 -0.000009118 0.000000172 17 1 -0.000001801 -0.000000945 -0.000003886 18 1 -0.000002284 -0.000014588 0.000000892 19 6 0.000055836 0.000019340 -0.000040942 20 1 0.000013138 -0.000002437 -0.000000240 21 1 -0.000001467 0.000012004 -0.000005223 22 1 0.000005834 0.000000953 -0.000003637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006761976 RMS 0.001176949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 1 Maximum DWI gradient std dev = 0.021597363 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17534 NET REACTION COORDINATE UP TO THIS POINT = 0.17534 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540321 1.003674 -0.629724 2 6 0 0.505546 1.223365 -0.624200 3 6 0 0.024565 2.345296 0.133578 4 6 0 -1.322370 2.339198 -0.144096 5 1 0 -2.127520 0.854047 -1.543948 6 1 0 0.456915 1.191949 -1.718089 7 1 0 0.604962 2.949716 0.811298 8 1 0 -2.045999 3.132874 -0.121023 9 6 0 -1.484454 -0.188289 0.246313 10 6 0 1.625441 0.417933 -0.054479 11 8 0 -1.232459 -0.302524 1.422144 12 8 0 -1.831448 -1.277900 -0.533612 13 8 0 2.466379 0.729885 0.754974 14 8 0 1.612033 -0.826825 -0.647903 15 6 0 -1.771437 -2.578213 0.109826 16 1 0 -2.338123 -3.214399 -0.577614 17 1 0 -0.721698 -2.880528 0.177557 18 1 0 -2.230723 -2.535409 1.103687 19 6 0 2.605983 -1.779697 -0.183858 20 1 0 2.505666 -2.599082 -0.902756 21 1 0 3.603364 -1.328062 -0.211566 22 1 0 2.350338 -2.089996 0.834365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.057637 0.000000 3 C 2.198056 1.436767 0.000000 4 C 1.437693 2.194735 1.375272 0.000000 5 H 1.096812 2.813426 3.109564 2.193975 0.000000 6 H 2.282310 1.095420 2.223917 2.638085 2.612241 7 H 3.235099 2.247404 1.077724 2.236095 4.171987 8 H 2.246772 3.226421 2.229873 1.074287 2.687828 9 C 1.480317 2.590494 2.951085 2.562593 2.169109 10 C 3.270482 1.492471 2.512548 3.519785 4.061211 11 O 2.451753 3.088126 3.201790 3.072439 3.307037 12 O 2.302080 3.424336 4.125224 3.673456 2.377737 13 O 4.248058 2.447551 2.993015 4.213411 5.138518 14 O 3.645325 2.329840 3.632234 4.346061 4.196723 15 C 3.664732 4.491708 5.240909 4.944398 3.826509 16 H 4.293173 5.270898 6.082622 5.662343 4.186933 17 H 4.050786 4.357853 5.279023 5.264011 4.345914 18 H 4.000809 4.959954 5.463398 5.113107 4.302213 19 C 5.013760 3.691087 4.876480 5.691998 5.585025 20 H 5.424427 4.323097 5.628208 6.294127 5.813917 21 H 5.662980 4.034417 5.140086 6.141352 6.275338 22 H 5.181851 4.063131 5.056890 5.836431 5.863017 6 7 8 9 10 6 H 0.000000 7 H 3.083742 0.000000 8 H 3.547166 2.816090 0.000000 9 C 3.087530 3.812079 3.388274 0.000000 10 C 2.175352 2.863716 4.566706 3.182676 0.000000 11 O 3.866329 3.785012 3.852943 1.207944 3.296523 12 O 3.569278 5.061385 4.435222 1.384175 3.880142 13 O 3.219859 2.897532 5.186837 4.087892 1.208182 14 O 2.560283 4.172017 5.416459 3.285663 1.379041 15 C 4.745624 6.057833 5.722342 2.410959 4.532402 16 H 5.341237 6.970447 6.370376 3.250376 5.401606 17 H 4.644101 6.012770 6.164733 2.799049 4.054966 18 H 5.392496 6.181683 5.802023 2.607869 4.993354 19 C 3.975304 5.230848 6.765962 4.410136 2.409934 20 H 4.385666 6.110631 7.360984 4.801389 3.255265 21 H 4.303512 5.323161 7.198851 5.233987 2.642982 22 H 4.568505 5.333438 6.893397 4.320639 2.757757 11 12 13 14 15 11 O 0.000000 12 O 2.266082 0.000000 13 O 3.897741 4.915585 0.000000 14 O 3.556842 3.474780 2.263033 0.000000 15 C 2.681686 1.452043 5.414685 3.884505 0.000000 16 H 3.701424 2.002170 6.357390 4.616187 1.094732 17 H 2.907917 2.075024 4.851013 3.216423 1.094502 18 H 2.466520 2.102736 5.731188 4.555667 1.095690 19 C 4.415305 4.479389 2.683077 1.453010 4.459337 20 H 4.965170 4.548884 3.719091 2.001105 4.395380 21 H 5.206335 5.444577 2.542063 2.099292 5.527627 22 H 4.046848 4.474170 2.823384 2.082741 4.213353 16 17 18 19 20 16 H 0.000000 17 H 1.815099 0.000000 18 H 1.816408 1.803880 0.000000 19 C 5.163100 3.523622 5.061877 0.000000 20 H 4.893528 3.414991 5.144244 1.094655 0.000000 21 H 6.244480 4.611695 6.101160 1.095222 1.816089 22 H 5.023906 3.239405 4.610537 1.094722 1.816834 21 22 21 H 0.000000 22 H 1.801274 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0967375 0.8934440 0.5741852 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6094735758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000459 0.000192 -0.000115 Rot= 1.000000 -0.000020 0.000039 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151877977691 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=3.24D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.85D-04 Max=7.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.93D-04 Max=3.38D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.38D-05 Max=3.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=6.00D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.91D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=3.96D-07 Max=6.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=8.67D-08 Max=1.00D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.45D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=1.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013447962 -0.002576396 -0.002518748 2 6 -0.007865710 -0.003474563 -0.001885965 3 6 -0.001855183 0.004697779 -0.000160599 4 6 0.001007048 0.002315955 0.004016651 5 1 0.001925527 -0.000132598 -0.000690057 6 1 0.001231403 0.001165506 -0.000094594 7 1 0.000319479 0.000648905 -0.000796580 8 1 -0.000459193 -0.000489681 0.001110785 9 6 -0.000935348 -0.000528773 0.001077964 10 6 -0.003360486 -0.001058337 0.000576991 11 8 -0.000479542 -0.000416168 0.000941557 12 8 -0.000350236 -0.000099458 0.000352223 13 8 -0.002303891 0.000582162 -0.001710755 14 8 -0.000349095 -0.000492109 -0.000103941 15 6 -0.000101163 -0.000162940 -0.000007898 16 1 -0.000003384 -0.000018038 -0.000000169 17 1 -0.000003479 -0.000000531 -0.000008607 18 1 -0.000004935 -0.000031212 0.000002140 19 6 0.000106327 0.000046297 -0.000082119 20 1 0.000025160 -0.000003894 -0.000001070 21 1 -0.000003035 0.000025539 -0.000010462 22 1 0.000011776 0.000002557 -0.000006748 ------------------------------------------------------------------- Cartesian Forces: Max 0.013447962 RMS 0.002318962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000959 at pt 13 Maximum DWI gradient std dev = 0.013066830 at pt 15 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 0.35062 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523444 1.000435 -0.632788 2 6 0 0.495760 1.219064 -0.626353 3 6 0 0.022178 2.351154 0.133348 4 6 0 -1.320998 2.342043 -0.139071 5 1 0 -2.099291 0.851995 -1.554624 6 1 0 0.474957 1.209089 -1.722091 7 1 0 0.610010 2.959617 0.799890 8 1 0 -2.053375 3.126179 -0.104723 9 6 0 -1.485605 -0.188976 0.247667 10 6 0 1.621235 0.416614 -0.053755 11 8 0 -1.232926 -0.302910 1.423011 12 8 0 -1.831786 -1.277994 -0.533285 13 8 0 2.464196 0.730433 0.753361 14 8 0 1.611693 -0.827282 -0.648002 15 6 0 -1.771567 -2.578423 0.109818 16 1 0 -2.338177 -3.214665 -0.577627 17 1 0 -0.721750 -2.880531 0.177423 18 1 0 -2.230802 -2.535887 1.103728 19 6 0 2.606115 -1.779632 -0.183960 20 1 0 2.506037 -2.599131 -0.902777 21 1 0 3.603317 -1.327670 -0.211725 22 1 0 2.350514 -2.089954 0.834269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.031016 0.000000 3 C 2.190971 1.443278 0.000000 4 C 1.443832 2.190693 1.370554 0.000000 5 H 1.097003 2.780416 3.097960 2.197675 0.000000 6 H 2.285547 1.095980 2.225302 2.648582 2.604288 7 H 3.231499 2.253164 1.077057 2.234242 4.162465 8 H 2.253545 3.226031 2.228287 1.073511 2.697450 9 C 1.480315 2.583079 2.956136 2.565681 2.169904 10 C 3.250406 1.496158 2.516830 3.517285 4.035404 11 O 2.451412 3.082962 3.206645 3.073049 3.309184 12 O 2.301351 3.414884 4.129443 3.677088 2.377298 13 O 4.230318 2.452981 2.995764 4.209682 5.115368 14 O 3.629031 2.330946 3.638615 4.347908 4.172929 15 C 3.663503 4.483707 5.245837 4.947317 3.826949 16 H 4.293472 5.262273 6.087290 5.666038 4.189190 17 H 4.044880 4.351444 5.284496 5.266360 4.339280 18 H 4.002676 4.952472 5.468155 5.115319 4.308349 19 C 4.998348 3.693439 4.882705 5.693192 5.562825 20 H 5.409852 4.323915 5.634575 6.296400 5.791738 21 H 5.646330 4.039143 5.145617 6.141738 6.250924 22 H 5.168202 4.064865 5.063188 5.836950 5.844881 6 7 8 9 10 6 H 0.000000 7 H 3.072942 0.000000 8 H 3.561400 2.817745 0.000000 9 C 3.111003 3.822328 3.381833 0.000000 10 C 2.173779 2.866731 4.565862 3.179631 0.000000 11 O 3.885186 3.798522 3.842624 1.207584 3.293143 12 O 3.594427 5.069228 4.430520 1.384084 3.876210 13 O 3.211548 2.899902 5.185013 4.086804 1.208512 14 O 2.567614 4.176166 5.418277 3.286778 1.378586 15 C 4.769488 6.067783 5.715586 2.410442 4.528589 16 H 5.365922 6.979334 6.364829 3.250043 5.397923 17 H 4.665324 6.022323 6.159009 2.798727 4.051443 18 H 5.415832 6.193794 5.792307 2.606942 4.989511 19 C 3.979967 5.235731 6.766396 4.411197 2.410486 20 H 4.393075 6.115037 7.362358 4.802664 3.255524 21 H 4.301509 5.325794 7.200443 5.234958 2.645020 22 H 4.575628 5.341226 6.890863 4.321299 2.757411 11 12 13 14 15 11 O 0.000000 12 O 2.266388 0.000000 13 O 3.896787 4.913726 0.000000 14 O 3.557516 3.474745 2.262091 0.000000 15 C 2.681896 1.452006 5.413351 3.884230 0.000000 16 H 3.701682 2.002271 6.355951 4.615845 1.094729 17 H 2.908078 2.074948 4.849847 3.215916 1.094512 18 H 2.466553 2.102694 5.730150 4.555509 1.095702 19 C 4.416028 4.479803 2.683122 1.452990 4.459649 20 H 4.966062 4.549576 3.718944 2.001053 4.395871 21 H 5.206894 5.444833 2.542592 2.099354 5.527852 22 H 4.047368 4.474496 2.823836 2.082624 4.213667 16 17 18 19 20 16 H 0.000000 17 H 1.815099 0.000000 18 H 1.816377 1.803902 0.000000 19 C 5.163362 3.523813 5.062196 0.000000 20 H 4.893977 3.415351 5.144678 1.094665 0.000000 21 H 6.244676 4.611834 6.101405 1.095195 1.816091 22 H 5.024166 3.239639 4.610849 1.094724 1.816804 21 22 21 H 0.000000 22 H 1.801303 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0956753 0.8950274 0.5746593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6685578230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000459 0.000186 -0.000103 Rot= 1.000000 -0.000020 0.000039 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153213325885 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.76D-04 Max=6.62D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.87D-04 Max=2.82D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.38D-05 Max=4.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.76D-06 Max=6.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.79D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=3.92D-07 Max=5.80D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=8.39D-08 Max=9.74D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.41D-08 Max=1.17D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=1.51D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019850826 -0.003654186 -0.003496576 2 6 -0.011439547 -0.004855109 -0.002627539 3 6 -0.002471361 0.006778776 -0.000271936 4 6 0.001306273 0.003178799 0.005752536 5 1 0.002776992 -0.000191059 -0.000976920 6 1 0.001758038 0.001648756 -0.000163196 7 1 0.000472621 0.000942825 -0.001137214 8 1 -0.000682084 -0.000705197 0.001574734 9 6 -0.001340962 -0.000829411 0.001520643 10 6 -0.004955331 -0.001515387 0.000816264 11 8 -0.000756960 -0.000594855 0.001347388 12 8 -0.000536864 -0.000143983 0.000525543 13 8 -0.003451639 0.000857374 -0.002534541 14 8 -0.000551781 -0.000713898 -0.000160808 15 6 -0.000161794 -0.000251409 -0.000010596 16 1 -0.000005044 -0.000027532 -0.000000785 17 1 -0.000005433 0.000000189 -0.000013869 18 1 -0.000007843 -0.000048498 0.000003451 19 6 0.000152838 0.000083782 -0.000118696 20 1 0.000036368 -0.000003850 -0.000002211 21 1 -0.000005159 0.000039574 -0.000015855 22 1 0.000017846 0.000004300 -0.000009818 ------------------------------------------------------------------- Cartesian Forces: Max 0.019850826 RMS 0.003380187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001409 at pt 27 Maximum DWI gradient std dev = 0.007448282 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 0.52591 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506255 0.997305 -0.635717 2 6 0 0.485942 1.214959 -0.628481 3 6 0 0.020072 2.356969 0.133091 4 6 0 -1.319853 2.344700 -0.134140 5 1 0 -2.071107 0.850005 -1.564758 6 1 0 0.492772 1.225754 -1.725146 7 1 0 0.615013 2.969389 0.788514 8 1 0 -2.060669 3.119240 -0.088809 9 6 0 -1.486733 -0.189717 0.248967 10 6 0 1.616950 0.415317 -0.053056 11 8 0 -1.233439 -0.303290 1.423868 12 8 0 -1.832143 -1.278086 -0.532943 13 8 0 2.461931 0.730991 0.751709 14 8 0 1.611319 -0.827741 -0.648110 15 6 0 -1.771713 -2.578646 0.109811 16 1 0 -2.338232 -3.214950 -0.577643 17 1 0 -0.721807 -2.880524 0.177274 18 1 0 -2.230889 -2.536400 1.103771 19 6 0 2.606245 -1.779552 -0.184062 20 1 0 2.506409 -2.599159 -0.902804 21 1 0 3.603259 -1.327247 -0.211892 22 1 0 2.350701 -2.089906 0.834170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.004065 0.000000 3 C 2.183901 1.449556 0.000000 4 C 1.449758 2.186683 1.366368 0.000000 5 H 1.097211 2.747417 3.086528 2.201173 0.000000 6 H 2.288046 1.096739 2.226238 2.658750 2.596226 7 H 3.227588 2.258884 1.076379 2.232764 4.152699 8 H 2.260330 3.225330 2.227056 1.072742 2.707021 9 C 1.480563 2.575748 2.961333 2.568635 2.170740 10 C 3.229956 1.499907 2.520850 3.514812 4.009484 11 O 2.451094 3.077903 3.211599 3.073549 3.311142 12 O 2.300906 3.405572 4.133754 3.680497 2.377081 13 O 4.212170 2.458390 2.998194 4.206029 5.092015 14 O 3.612508 2.332270 3.644821 4.349749 4.149136 15 C 3.662472 4.475882 5.250841 4.950053 3.827462 16 H 4.294025 5.253822 6.092046 5.669524 4.191612 17 H 4.039043 4.345214 5.289959 5.268549 4.332682 18 H 4.004744 4.945155 5.473034 5.117376 4.314431 19 C 4.982728 3.695983 4.888730 5.694400 5.540623 20 H 5.395124 4.324932 5.640759 6.298641 5.769624 21 H 5.629414 4.044011 5.150893 6.142172 6.226484 22 H 5.154371 4.066793 5.069323 5.837492 5.826689 6 7 8 9 10 6 H 0.000000 7 H 3.061648 0.000000 8 H 3.575325 2.819827 0.000000 9 C 3.133548 3.832544 3.375306 0.000000 10 C 2.171743 2.869739 4.564795 3.176497 0.000000 11 O 3.903084 3.811939 3.832260 1.207248 3.289744 12 O 3.618811 5.076993 4.425602 1.383922 3.872228 13 O 3.202684 2.902221 5.183060 4.085634 1.208838 14 O 2.574489 4.180276 5.419868 3.287818 1.378156 15 C 4.792538 6.077646 5.708664 2.409888 4.524752 16 H 5.389917 6.988139 6.359085 3.249672 5.394210 17 H 4.685715 6.031765 6.153091 2.798338 4.047889 18 H 5.438281 6.205824 5.782515 2.606027 4.985654 19 C 3.984165 5.240548 6.766632 4.412205 2.411082 20 H 4.400107 6.119368 7.363483 4.803871 3.255807 21 H 4.299172 5.328368 7.201838 5.235875 2.647108 22 H 4.582095 5.348940 6.888198 4.321930 2.757118 11 12 13 14 15 11 O 0.000000 12 O 2.266667 0.000000 13 O 3.895805 4.911801 0.000000 14 O 3.558199 3.474694 2.261123 0.000000 15 C 2.682112 1.451978 5.411975 3.883943 0.000000 16 H 3.701942 2.002391 6.354463 4.615483 1.094723 17 H 2.908246 2.074864 4.848630 3.215378 1.094525 18 H 2.466606 2.102661 5.729079 4.555344 1.095711 19 C 4.416781 4.480231 2.683154 1.452984 4.459981 20 H 4.966979 4.550282 3.718776 2.000994 4.396378 21 H 5.207479 5.445097 2.543128 2.099433 5.528094 22 H 4.047937 4.474844 2.824293 2.082522 4.214008 16 17 18 19 20 16 H 0.000000 17 H 1.815095 0.000000 18 H 1.816344 1.803925 0.000000 19 C 5.163635 3.524009 5.062529 0.000000 20 H 4.894433 3.415716 5.145122 1.094676 0.000000 21 H 6.244879 4.611975 6.101664 1.095167 1.816095 22 H 5.024444 3.239891 4.611183 1.094723 1.816773 21 22 21 H 0.000000 22 H 1.801332 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0946481 0.8966259 0.5751376 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7317278587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000457 0.000178 -0.000092 Rot= 1.000000 -0.000020 0.000039 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155010624009 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.42D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.64D-04 Max=7.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.80D-04 Max=2.58D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.30D-05 Max=4.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.70D-06 Max=5.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=1.64D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.80D-07 Max=5.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.94D-08 Max=9.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.34D-08 Max=1.02D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=1.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025740890 -0.004510244 -0.004243151 2 6 -0.014562806 -0.005875693 -0.003233598 3 6 -0.002781411 0.008568489 -0.000399926 4 6 0.001394107 0.003754404 0.007205683 5 1 0.003517915 -0.000238712 -0.001191978 6 1 0.002190666 0.002030400 -0.000163346 7 1 0.000604517 0.001191028 -0.001431732 8 1 -0.000873728 -0.000913212 0.001953936 9 6 -0.001642510 -0.001132489 0.001854947 10 6 -0.006437842 -0.001898026 0.001003320 11 8 -0.001063891 -0.000747124 0.001698448 12 8 -0.000727336 -0.000178299 0.000697612 13 8 -0.004576402 0.001116336 -0.003312302 14 8 -0.000779827 -0.000916510 -0.000222940 15 6 -0.000231213 -0.000341160 -0.000011470 16 1 -0.000006857 -0.000037204 -0.000001553 17 1 -0.000007747 0.000001595 -0.000019656 18 1 -0.000011134 -0.000066475 0.000004918 19 6 0.000192110 0.000133483 -0.000149633 20 1 0.000046369 -0.000001946 -0.000003763 21 1 -0.000008032 0.000054953 -0.000021210 22 1 0.000024163 0.000006407 -0.000012608 ------------------------------------------------------------------- Cartesian Forces: Max 0.025740890 RMS 0.004322842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001667 at pt 28 Maximum DWI gradient std dev = 0.005197073 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 0.70121 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488729 0.994284 -0.638506 2 6 0 0.476129 1.211084 -0.630561 3 6 0 0.018254 2.362740 0.132797 4 6 0 -1.318929 2.347139 -0.129296 5 1 0 -2.042998 0.848071 -1.574341 6 1 0 0.510187 1.241825 -1.727281 7 1 0 0.619980 2.979024 0.777193 8 1 0 -2.067903 3.112029 -0.073305 9 6 0 -1.487804 -0.190509 0.250203 10 6 0 1.612564 0.414042 -0.052386 11 8 0 -1.234007 -0.303666 1.424719 12 8 0 -1.832524 -1.278174 -0.532584 13 8 0 2.459562 0.731564 0.750008 14 8 0 1.610900 -0.828207 -0.648228 15 6 0 -1.771879 -2.578883 0.109805 16 1 0 -2.338292 -3.215255 -0.577661 17 1 0 -0.721873 -2.880506 0.177108 18 1 0 -2.230986 -2.536953 1.103817 19 6 0 2.606373 -1.779451 -0.184162 20 1 0 2.506782 -2.599161 -0.902840 21 1 0 3.603187 -1.326782 -0.212068 22 1 0 2.350901 -2.089849 0.834070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.976798 0.000000 3 C 2.176827 1.455568 0.000000 4 C 1.455453 2.182687 1.362716 0.000000 5 H 1.097441 2.714498 3.075272 2.204457 0.000000 6 H 2.289623 1.097680 2.226733 2.668509 2.587892 7 H 3.223360 2.264526 1.075698 2.231674 4.142719 8 H 2.267099 3.224318 2.226199 1.071986 2.716474 9 C 1.481061 2.568509 2.966660 2.571419 2.171601 10 C 3.209087 1.503678 2.524587 3.512326 3.983449 11 O 2.450808 3.072980 3.216666 3.073914 3.312903 12 O 2.300757 3.396452 4.138160 3.683655 2.377073 13 O 4.193566 2.463720 3.000279 4.202411 5.068453 14 O 3.595729 2.333822 3.650844 4.351553 4.125356 15 C 3.661649 4.468281 5.255925 4.952578 3.828038 16 H 4.294844 5.245592 6.096892 5.672774 4.194186 17 H 4.033274 4.339199 5.295412 5.270544 4.326111 18 H 4.007028 4.938048 5.478042 5.119255 4.320446 19 C 4.966880 3.698717 4.894545 5.695591 5.518435 20 H 5.380226 4.326160 5.646750 6.300820 5.747593 21 H 5.612202 4.049000 5.155895 6.142620 6.202031 22 H 5.140342 4.068915 5.075291 5.838030 5.808456 6 7 8 9 10 6 H 0.000000 7 H 3.049968 0.000000 8 H 3.588850 2.822366 0.000000 9 C 3.154995 3.842708 3.368669 0.000000 10 C 2.169271 2.872726 4.563486 3.173220 0.000000 11 O 3.919932 3.825260 3.821837 1.206941 3.286322 12 O 3.642251 5.084686 4.420433 1.383692 3.868181 13 O 3.193336 2.904459 5.180965 4.084327 1.209157 14 O 2.580884 4.184347 5.421216 3.288739 1.377757 15 C 4.814616 6.087424 5.701548 2.409304 4.520881 16 H 5.413042 6.996863 6.353111 3.249274 5.390453 17 H 4.705134 6.041090 6.146949 2.797871 4.044295 18 H 5.459699 6.217772 5.772626 2.605144 4.981772 19 C 3.987897 5.245288 6.766662 4.413128 2.411728 20 H 4.406731 6.123617 7.364345 4.804981 3.256117 21 H 4.296542 5.330866 7.203025 5.236698 2.649255 22 H 4.587898 5.356566 6.885397 4.322505 2.756886 11 12 13 14 15 11 O 0.000000 12 O 2.266919 0.000000 13 O 3.894790 4.909796 0.000000 14 O 3.558897 3.474624 2.260127 0.000000 15 C 2.682335 1.451959 5.410547 3.883642 0.000000 16 H 3.702205 2.002527 6.352912 4.615095 1.094716 17 H 2.908422 2.074771 4.847350 3.214801 1.094540 18 H 2.466681 2.102642 5.727969 4.555168 1.095718 19 C 4.417574 4.480679 2.683174 1.452993 4.460336 20 H 4.967931 4.551008 3.718584 2.000928 4.396908 21 H 5.208098 5.445370 2.543670 2.099529 5.528354 22 H 4.048565 4.475221 2.824756 2.082438 4.214383 16 17 18 19 20 16 H 0.000000 17 H 1.815088 0.000000 18 H 1.816308 1.803951 0.000000 19 C 5.163922 3.524211 5.062879 0.000000 20 H 4.894902 3.416088 5.145579 1.094688 0.000000 21 H 6.245092 4.612122 6.101938 1.095137 1.816100 22 H 5.024744 3.240166 4.611545 1.094720 1.816743 21 22 21 H 0.000000 22 H 1.801360 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0936612 0.8982452 0.5756232 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7998273630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000452 0.000168 -0.000081 Rot= 1.000000 -0.000020 0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157204181495 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.50D-04 Max=7.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.71D-04 Max=2.55D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.17D-05 Max=4.79D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.49D-06 Max=5.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.40D-06 Max=1.48D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=3.61D-07 Max=4.67D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=7.36D-08 Max=8.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.24D-08 Max=9.17D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=1.17D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030959932 -0.005147729 -0.004760300 2 6 -0.017121270 -0.006516558 -0.003676800 3 6 -0.002822579 0.010040414 -0.000546170 4 6 0.001319530 0.004035872 0.008364834 5 1 0.004129452 -0.000276100 -0.001336398 6 1 0.002509700 0.002300132 -0.000109019 7 1 0.000712976 0.001389565 -0.001673083 8 1 -0.001032155 -0.001109326 0.002243397 9 6 -0.001804756 -0.001420492 0.002073154 10 6 -0.007783037 -0.002199804 0.001135067 11 8 -0.001400296 -0.000873223 0.001995889 12 8 -0.000921029 -0.000202803 0.000863207 13 8 -0.005664027 0.001357797 -0.004029945 14 8 -0.001034362 -0.001099282 -0.000290770 15 6 -0.000309753 -0.000429876 -0.000009808 16 1 -0.000008987 -0.000046637 -0.000002532 17 1 -0.000010560 0.000003707 -0.000025800 18 1 -0.000014867 -0.000084753 0.000006586 19 6 0.000222289 0.000196262 -0.000174340 20 1 0.000055087 0.000001842 -0.000005682 21 1 -0.000011934 0.000072026 -0.000026489 22 1 0.000030646 0.000008964 -0.000014995 ------------------------------------------------------------------- Cartesian Forces: Max 0.030959932 RMS 0.005126466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001767 at pt 28 Maximum DWI gradient std dev = 0.003935310 at pt 24 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 0.87651 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470855 0.991368 -0.641157 2 6 0 0.466364 1.207464 -0.632573 3 6 0 0.016718 2.368473 0.132460 4 6 0 -1.318206 2.349338 -0.124533 5 1 0 -2.015010 0.846184 -1.583370 6 1 0 0.527049 1.257207 -1.728548 7 1 0 0.624912 2.988522 0.765945 8 1 0 -2.075094 3.104515 -0.058223 9 6 0 -1.488784 -0.191347 0.251366 10 6 0 1.608061 0.412791 -0.051746 11 8 0 -1.234644 -0.304040 1.425571 12 8 0 -1.832934 -1.278259 -0.532206 13 8 0 2.457069 0.732157 0.748251 14 8 0 1.610427 -0.828683 -0.648359 15 6 0 -1.772067 -2.579137 0.109801 16 1 0 -2.338359 -3.215580 -0.577684 17 1 0 -0.721951 -2.880475 0.176923 18 1 0 -2.231095 -2.537552 1.103867 19 6 0 2.606498 -1.779325 -0.184261 20 1 0 2.507160 -2.599133 -0.902883 21 1 0 3.603097 -1.326262 -0.212254 22 1 0 2.351117 -2.089782 0.833969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.949254 0.000000 3 C 2.169741 1.461300 0.000000 4 C 1.460919 2.178686 1.359572 0.000000 5 H 1.097701 2.681745 3.064205 2.207535 0.000000 6 H 2.290133 1.098781 2.226814 2.677794 2.579162 7 H 3.218820 2.270057 1.075019 2.230968 4.132564 8 H 2.273831 3.222994 2.225713 1.071246 2.725755 9 C 1.481801 2.561372 2.972096 2.574000 2.172473 10 C 3.187770 1.507426 2.528041 3.509779 3.957315 11 O 2.450559 3.068228 3.221858 3.074121 3.314470 12 O 2.300909 3.387575 4.142662 3.686544 2.377258 13 O 4.174474 2.468906 3.002006 4.198778 5.044695 14 O 3.578678 2.335599 3.656691 4.353287 4.101612 15 C 3.661035 4.460947 5.261095 4.954874 3.828665 16 H 4.295929 5.237633 6.101831 5.675770 4.196890 17 H 4.027566 4.333431 5.300855 5.272319 4.319563 18 H 4.009533 4.931192 5.483191 5.120940 4.326385 19 C 4.950789 3.701630 4.900154 5.696730 5.496284 20 H 5.365147 4.327597 5.652552 6.302906 5.725669 21 H 5.594672 4.054075 5.160621 6.143041 6.177588 22 H 5.126105 4.071224 5.081099 5.838531 5.790206 6 7 8 9 10 6 H 0.000000 7 H 3.038014 0.000000 8 H 3.601900 2.825375 0.000000 9 C 3.175209 3.852801 3.361890 0.000000 10 C 2.166400 2.875689 4.561913 3.169749 0.000000 11 O 3.935673 3.838492 3.811331 1.206667 3.282877 12 O 3.664607 5.092311 4.414975 1.383403 3.864058 13 O 3.183582 2.906595 5.178705 4.082832 1.209465 14 O 2.586784 4.188383 5.422303 3.289501 1.377393 15 C 4.835597 6.097120 5.694204 2.408700 4.516968 16 H 5.435151 7.005512 6.346869 3.248860 5.386643 17 H 4.723477 6.050299 6.140553 2.797318 4.040650 18 H 5.479976 6.229644 5.762613 2.604316 4.977860 19 C 3.991173 5.249947 6.766468 4.413931 2.412429 20 H 4.412926 6.127784 7.364924 4.805965 3.256456 21 H 4.293662 5.333275 7.203982 5.237387 2.651460 22 H 4.593044 5.364101 6.882446 4.322999 2.756719 11 12 13 14 15 11 O 0.000000 12 O 2.267145 0.000000 13 O 3.893740 4.907696 0.000000 14 O 3.559616 3.474529 2.259102 0.000000 15 C 2.682563 1.451951 5.409056 3.883319 0.000000 16 H 3.702470 2.002682 6.351289 4.614671 1.094706 17 H 2.908607 2.074667 4.845998 3.214177 1.094557 18 H 2.466777 2.102638 5.726810 4.554978 1.095721 19 C 4.418416 4.481149 2.683179 1.453019 4.460719 20 H 4.968928 4.551761 3.718366 2.000851 4.397467 21 H 5.208756 5.445650 2.544217 2.099644 5.528635 22 H 4.049265 4.475632 2.825228 2.082376 4.214799 16 17 18 19 20 16 H 0.000000 17 H 1.815077 0.000000 18 H 1.816272 1.803979 0.000000 19 C 5.164226 3.524424 5.063250 0.000000 20 H 4.895387 3.416474 5.146057 1.094701 0.000000 21 H 6.245315 4.612274 6.102229 1.095106 1.816108 22 H 5.025074 3.240470 4.611942 1.094713 1.816712 21 22 21 H 0.000000 22 H 1.801388 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0927184 0.8998904 0.5761188 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8735331013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000444 0.000157 -0.000070 Rot= 1.000000 -0.000020 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159722518757 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.36D-04 Max=7.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.61D-04 Max=2.38D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.99D-05 Max=4.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.18D-06 Max=4.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.33D-06 Max=1.33D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=3.37D-07 Max=4.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=6.69D-08 Max=8.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-08 Max=8.17D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035406621 -0.005594468 -0.005064387 2 6 -0.019052278 -0.006797784 -0.003951889 3 6 -0.002656975 0.011203529 -0.000706828 4 6 0.001145395 0.004044749 0.009243100 5 1 0.004603724 -0.000304571 -0.001416211 6 1 0.002711463 0.002460225 -0.000018778 7 1 0.000797378 0.001539931 -0.001859980 8 1 -0.001157571 -0.001290765 0.002446391 9 6 -0.001811324 -0.001679719 0.002179195 10 6 -0.008973100 -0.002422697 0.001213265 11 8 -0.001763287 -0.000974652 0.002241533 12 8 -0.001116218 -0.000218025 0.001017368 13 8 -0.006702013 0.001581467 -0.004676613 14 8 -0.001314844 -0.001262794 -0.000364041 15 6 -0.000396881 -0.000515390 -0.000005302 16 1 -0.000011598 -0.000055414 -0.000003780 17 1 -0.000013981 0.000006388 -0.000032090 18 1 -0.000019108 -0.000102834 0.000008447 19 6 0.000241807 0.000272290 -0.000192958 20 1 0.000062602 0.000007418 -0.000007864 21 1 -0.000016975 0.000091021 -0.000031673 22 1 0.000037163 0.000012096 -0.000016905 ------------------------------------------------------------------- Cartesian Forces: Max 0.035406621 RMS 0.005782971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001763 at pt 19 Maximum DWI gradient std dev = 0.003115473 at pt 24 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 1.05181 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452635 0.988542 -0.643668 2 6 0 0.456700 1.204118 -0.634502 3 6 0 0.015450 2.374180 0.132072 4 6 0 -1.317656 2.351279 -0.119842 5 1 0 -1.987194 0.844330 -1.591847 6 1 0 0.543237 1.271827 -1.729019 7 1 0 0.629811 2.997894 0.754777 8 1 0 -2.082256 3.096660 -0.043565 9 6 0 -1.489640 -0.192227 0.252449 10 6 0 1.603426 0.411564 -0.051140 11 8 0 -1.235359 -0.304412 1.426426 12 8 0 -1.833379 -1.278341 -0.531808 13 8 0 2.454434 0.732775 0.746431 14 8 0 1.609891 -0.829172 -0.648507 15 6 0 -1.772283 -2.579409 0.109800 16 1 0 -2.338437 -3.215924 -0.577712 17 1 0 -0.722043 -2.880430 0.176719 18 1 0 -2.231221 -2.538200 1.103924 19 6 0 2.606619 -1.779171 -0.184359 20 1 0 2.507543 -2.599070 -0.902936 21 1 0 3.602981 -1.325673 -0.212453 22 1 0 2.351351 -2.089701 0.833867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.921488 0.000000 3 C 2.162646 1.466759 0.000000 4 C 1.466174 2.174671 1.356893 0.000000 5 H 1.097996 2.649259 3.053346 2.210424 0.000000 6 H 2.289486 1.100019 2.226523 2.686558 2.569952 7 H 3.213988 2.275455 1.074345 2.230626 4.122280 8 H 2.280506 3.221369 2.225578 1.070525 2.734813 9 C 1.482771 2.554350 2.977622 2.576354 2.173347 10 C 3.165991 1.511104 2.531224 3.507126 3.931109 11 O 2.450353 3.063683 3.227187 3.074153 3.315846 12 O 2.301355 3.378995 4.147266 3.689150 2.377619 13 O 4.154874 2.473880 3.003380 4.195074 5.020762 14 O 3.561344 2.337587 3.662377 4.354915 4.077931 15 C 3.660624 4.453923 5.266359 4.956925 3.829332 16 H 4.297270 5.229989 6.106869 5.678502 4.199703 17 H 4.021908 4.327939 5.306301 5.273849 4.313035 18 H 4.012254 4.924631 5.488489 5.122422 4.332233 19 C 4.934444 3.704699 4.905569 5.697782 5.474203 20 H 5.349878 4.329233 5.658179 6.304867 5.703882 21 H 5.576808 4.059193 5.165074 6.143388 6.153186 22 H 5.111653 4.073702 5.086765 5.838962 5.771967 6 7 8 9 10 6 H 0.000000 7 H 3.025896 0.000000 8 H 3.614414 2.828854 0.000000 9 C 3.194098 3.862806 3.354936 0.000000 10 C 2.163176 2.878633 4.560050 3.166036 0.000000 11 O 3.950288 3.851648 3.800711 1.206427 3.279409 12 O 3.685780 5.099880 4.409189 1.383061 3.859850 13 O 3.173500 2.908622 5.176254 4.081099 1.209757 14 O 2.592191 4.192397 5.423104 3.290063 1.377067 15 C 4.855400 6.106746 5.686595 2.408085 4.513007 16 H 5.456140 7.014096 6.340320 3.248441 5.382771 17 H 4.740677 6.059402 6.133866 2.796673 4.036948 18 H 5.499045 6.241453 5.752440 2.603563 4.973911 19 C 3.994009 5.254531 6.766026 4.414582 2.413185 20 H 4.418683 6.131875 7.365197 4.806796 3.256824 21 H 4.290572 5.335588 7.204684 5.237903 2.653721 22 H 4.597557 5.371552 6.879324 4.323386 2.756620 11 12 13 14 15 11 O 0.000000 12 O 2.267343 0.000000 13 O 3.892650 4.905489 0.000000 14 O 3.560360 3.474403 2.258049 0.000000 15 C 2.682797 1.451955 5.407495 3.882970 0.000000 16 H 3.702736 2.002853 6.349582 4.614205 1.094694 17 H 2.908802 2.074553 4.844567 3.213499 1.094576 18 H 2.466892 2.102652 5.725595 4.554770 1.095721 19 C 4.419314 4.481644 2.683170 1.453065 4.461132 20 H 4.969980 4.552545 3.718121 2.000764 4.398061 21 H 5.209456 5.445937 2.544765 2.099777 5.528939 22 H 4.050046 4.476085 2.825711 2.082337 4.215263 16 17 18 19 20 16 H 0.000000 17 H 1.815062 0.000000 18 H 1.816234 1.804009 0.000000 19 C 5.164549 3.524648 5.063644 0.000000 20 H 4.895896 3.416877 5.146560 1.094716 0.000000 21 H 6.245551 4.612435 6.102539 1.095074 1.816120 22 H 5.025439 3.240810 4.612380 1.094703 1.816684 21 22 21 H 0.000000 22 H 1.801417 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0918227 0.9015655 0.5766266 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9533548600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000435 0.000146 -0.000060 Rot= 1.000000 -0.000019 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162493544679 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.22D-04 Max=7.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.52D-04 Max=2.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.79D-05 Max=4.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.82D-06 Max=4.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.25D-06 Max=1.15D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=3.10D-07 Max=3.50D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=5.97D-08 Max=7.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=7.65D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.69D-09 Max=9.22D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039019958 -0.005888917 -0.005179396 2 6 -0.020329780 -0.006760935 -0.004068869 3 6 -0.002350906 0.012086601 -0.000875670 4 6 0.000931874 0.003817663 0.009866753 5 1 0.004941201 -0.000325984 -0.001440437 6 1 0.002803737 0.002521399 0.000088956 7 1 0.000858144 0.001646922 -0.001995018 8 1 -0.001251387 -0.001456038 0.002571241 9 6 -0.001660473 -0.001901415 0.002184252 10 6 -0.009995898 -0.002573834 0.001242655 11 8 -0.002147818 -0.001053626 0.002438314 12 8 -0.001310346 -0.000224818 0.001155792 13 8 -0.007679397 0.001787592 -0.005244065 14 8 -0.001619379 -0.001408688 -0.000441973 15 6 -0.000491542 -0.000595725 0.000001978 16 1 -0.000014852 -0.000063175 -0.000005333 17 1 -0.000018091 0.000009389 -0.000038296 18 1 -0.000023926 -0.000120191 0.000010454 19 6 0.000249503 0.000361248 -0.000206089 20 1 0.000069102 0.000014582 -0.000010180 21 1 -0.000023300 0.000112013 -0.000036753 22 1 0.000043574 0.000015939 -0.000018314 ------------------------------------------------------------------- Cartesian Forces: Max 0.039019958 RMS 0.006291771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001708 at pt 29 Maximum DWI gradient std dev = 0.002570661 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 1.22711 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434080 0.985787 -0.646038 2 6 0 0.447195 1.201062 -0.636337 3 6 0 0.014430 2.379880 0.131631 4 6 0 -1.317245 2.352947 -0.115210 5 1 0 -1.959606 0.842494 -1.599780 6 1 0 0.558668 1.285640 -1.728783 7 1 0 0.634670 3.007159 0.743687 8 1 0 -2.089399 3.088425 -0.029323 9 6 0 -1.490340 -0.193145 0.253446 10 6 0 1.598648 0.410357 -0.050568 11 8 0 -1.236166 -0.304785 1.427288 12 8 0 -1.833862 -1.278418 -0.531390 13 8 0 2.451637 0.733423 0.744544 14 8 0 1.609278 -0.829679 -0.648672 15 6 0 -1.772531 -2.579699 0.109804 16 1 0 -2.338529 -3.216285 -0.577748 17 1 0 -0.722155 -2.880372 0.176494 18 1 0 -2.231367 -2.538899 1.103989 19 6 0 2.606733 -1.778983 -0.184456 20 1 0 2.507936 -2.598968 -0.902998 21 1 0 3.602834 -1.325000 -0.212668 22 1 0 2.351605 -2.089601 0.833765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.893576 0.000000 3 C 2.155562 1.471962 0.000000 4 C 1.471243 2.170636 1.354627 0.000000 5 H 1.098332 2.617151 3.042722 2.213153 0.000000 6 H 2.287639 1.101370 2.225914 2.694775 2.560219 7 H 3.208895 2.280702 1.073680 2.230620 4.111919 8 H 2.287109 3.219458 2.225767 1.069825 2.743609 9 C 1.483953 2.547464 2.983225 2.578460 2.174213 10 C 3.143746 1.514657 2.534159 3.504321 3.904865 11 O 2.450189 3.059384 3.232669 3.073990 3.317040 12 O 2.302084 3.370765 4.151978 3.691465 2.378137 13 O 4.134755 2.478570 3.004407 4.191242 4.996680 14 O 3.543720 2.339765 3.667926 4.356401 4.054343 15 C 3.660401 4.447253 5.271729 4.958721 3.830023 16 H 4.298849 5.222705 6.112013 5.680961 4.202597 17 H 4.016289 4.322751 5.311762 5.275116 4.306525 18 H 4.015180 4.918408 5.493949 5.123692 4.337976 19 C 4.917843 3.707893 4.910813 5.698705 5.452222 20 H 5.334416 4.331051 5.663653 6.306670 5.682262 21 H 5.558601 4.064302 5.169267 6.143612 6.128854 22 H 5.096983 4.076328 5.092312 5.839285 5.753769 6 7 8 9 10 6 H 0.000000 7 H 3.013721 0.000000 8 H 3.626355 2.832790 0.000000 9 C 3.211615 3.872719 3.347765 0.000000 10 C 2.159649 2.881575 4.557870 3.162038 0.000000 11 O 3.963794 3.864752 3.789933 1.206223 3.275920 12 O 3.705717 5.107411 4.403032 1.382676 3.855551 13 O 3.163166 2.910541 5.173578 4.079080 1.210027 14 O 2.597113 4.196409 5.423591 3.290384 1.376783 15 C 4.873985 6.116323 5.678678 2.407468 4.508991 16 H 5.475944 7.022632 6.333420 3.248028 5.378831 17 H 4.756705 6.068418 6.126846 2.795929 4.033185 18 H 5.516882 6.253219 5.742066 2.602903 4.969922 19 C 3.996427 5.259053 6.765306 4.415048 2.413995 20 H 4.423997 6.135908 7.365137 4.807449 3.257220 21 H 4.287306 5.337810 7.205099 5.238204 2.656032 22 H 4.601470 5.378936 6.876001 4.323640 2.756589 11 12 13 14 15 11 O 0.000000 12 O 2.267515 0.000000 13 O 3.891517 4.903163 0.000000 14 O 3.561134 3.474239 2.256968 0.000000 15 C 2.683037 1.451972 5.405854 3.882588 0.000000 16 H 3.703000 2.003040 6.347782 4.613687 1.094680 17 H 2.909010 2.074427 4.843051 3.212759 1.094597 18 H 2.467025 2.102686 5.724318 4.554537 1.095718 19 C 4.420277 4.482166 2.683146 1.453131 4.461579 20 H 4.971098 4.553368 3.717848 2.000663 4.398697 21 H 5.210203 5.446229 2.545312 2.099930 5.529268 22 H 4.050918 4.476583 2.826204 2.082324 4.215781 16 17 18 19 20 16 H 0.000000 17 H 1.815044 0.000000 18 H 1.816198 1.804043 0.000000 19 C 5.164894 3.524888 5.064066 0.000000 20 H 4.896437 3.417306 5.147096 1.094733 0.000000 21 H 6.245802 4.612608 6.102871 1.095041 1.816137 22 H 5.025848 3.241191 4.612864 1.094691 1.816657 21 22 21 H 0.000000 22 H 1.801447 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0909761 0.9032736 0.5771484 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0396458809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000424 0.000133 -0.000051 Rot= 1.000000 -0.000018 0.000036 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165447435415 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.08D-04 Max=7.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=1.71D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.58D-05 Max=4.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.46D-06 Max=4.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.16D-06 Max=1.02D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.82D-07 Max=3.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=5.26D-08 Max=6.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.08D-09 Max=7.29D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041763347 -0.006069921 -0.005131766 2 6 -0.020950063 -0.006454523 -0.004046216 3 6 -0.001962242 0.012725313 -0.001046595 4 6 0.000727278 0.003395658 0.010266478 5 1 0.005147934 -0.000342297 -0.001419132 6 1 0.002801167 0.002498999 0.000198328 7 1 0.000896258 0.001716881 -0.002082847 8 1 -0.001315593 -0.001604330 0.002628559 9 6 -0.001360470 -0.002081659 0.002103626 10 6 -0.010843284 -0.002662868 0.001228847 11 8 -0.002547509 -0.001112550 0.002589638 12 8 -0.001500259 -0.000224467 0.001275021 13 8 -0.008585858 0.001976648 -0.005725369 14 8 -0.001945110 -0.001539299 -0.000523326 15 6 -0.000592415 -0.000669156 0.000011681 16 1 -0.000018873 -0.000069626 -0.000007193 17 1 -0.000022987 0.000012410 -0.000044212 18 1 -0.000029389 -0.000136300 0.000012517 19 6 0.000244521 0.000462440 -0.000214624 20 1 0.000074820 0.000023064 -0.000012470 21 1 -0.000031016 0.000135002 -0.000041734 22 1 0.000049743 0.000020581 -0.000019210 ------------------------------------------------------------------- Cartesian Forces: Max 0.041763347 RMS 0.006655887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001635 at pt 29 Maximum DWI gradient std dev = 0.002191254 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 1.40241 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415212 0.983078 -0.648266 2 6 0 0.437916 1.198311 -0.638070 3 6 0 0.013636 2.385596 0.131130 4 6 0 -1.316937 2.354328 -0.110623 5 1 0 -1.932293 0.840654 -1.607183 6 1 0 0.573291 1.298627 -1.727937 7 1 0 0.639484 3.016354 0.732664 8 1 0 -2.096530 3.079762 -0.015473 9 6 0 -1.490852 -0.194099 0.254353 10 6 0 1.593717 0.409170 -0.050033 11 8 0 -1.237075 -0.305160 1.428161 12 8 0 -1.834388 -1.278491 -0.530952 13 8 0 2.448660 0.734105 0.742584 14 8 0 1.608579 -0.830207 -0.648859 15 6 0 -1.772815 -2.580008 0.109812 16 1 0 -2.338642 -3.216664 -0.577793 17 1 0 -0.722290 -2.880300 0.176248 18 1 0 -2.231538 -2.539652 1.104061 19 6 0 2.606837 -1.778754 -0.184552 20 1 0 2.508343 -2.598823 -0.903070 21 1 0 3.602648 -1.324227 -0.212900 22 1 0 2.351881 -2.089479 0.833664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.865613 0.000000 3 C 2.148517 1.476932 0.000000 4 C 1.476159 2.166584 1.352719 0.000000 5 H 1.098716 2.585535 3.032362 2.215753 0.000000 6 H 2.284602 1.102814 2.225050 2.702438 2.549955 7 H 3.203586 2.285787 1.073026 2.230918 4.101535 8 H 2.293623 3.217282 2.226244 1.069146 2.752112 9 C 1.485324 2.540742 2.988895 2.580298 2.175063 10 C 3.121043 1.518027 2.536875 3.501317 3.878613 11 O 2.450070 3.055378 3.238323 3.073616 3.318062 12 O 2.303078 3.362944 4.156812 3.693482 2.378789 13 O 4.114117 2.482898 3.005101 4.187219 4.972474 14 O 3.525807 2.342104 3.673366 4.357707 4.030873 15 C 3.660347 4.440986 5.277224 4.960251 3.830723 16 H 4.300641 5.215832 6.117278 5.683140 4.205543 17 H 4.010692 4.317900 5.317263 5.276100 4.300027 18 H 4.018291 4.912572 5.499588 5.124743 4.343600 19 C 4.900982 3.711174 4.915909 5.699460 5.430367 20 H 5.318761 4.333027 5.669000 6.308284 5.660833 21 H 5.540047 4.069337 5.173215 6.143659 6.104614 22 H 5.082097 4.079071 5.097768 5.839463 5.735639 6 7 8 9 10 6 H 0.000000 7 H 3.001587 0.000000 8 H 3.637708 2.837165 0.000000 9 C 3.227753 3.882541 3.340332 0.000000 10 C 2.155868 2.884543 4.555346 3.157712 0.000000 11 O 3.976244 3.877841 3.778947 1.206053 3.272416 12 O 3.724410 5.114926 4.396455 1.382255 3.851154 13 O 3.152644 2.912366 5.170638 4.076724 1.210269 14 O 2.601570 4.200451 5.423732 3.290424 1.376542 15 C 4.891354 6.125880 5.670405 2.406856 4.504916 16 H 5.494545 7.031148 6.326120 3.247631 5.374815 17 H 4.771570 6.077381 6.119447 2.795078 4.029355 18 H 5.533503 6.264975 5.731439 2.602352 4.965889 19 C 3.998453 5.263538 6.764276 4.415294 2.414854 20 H 4.428877 6.139908 7.364714 4.807898 3.257642 21 H 4.283889 5.339951 7.205188 5.238249 2.658382 22 H 4.604828 5.386282 6.872441 4.323732 2.756624 11 12 13 14 15 11 O 0.000000 12 O 2.267660 0.000000 13 O 3.890338 4.900708 0.000000 14 O 3.561943 3.474030 2.255864 0.000000 15 C 2.683281 1.452004 5.404128 3.882165 0.000000 16 H 3.703262 2.003242 6.345882 4.613109 1.094664 17 H 2.909233 2.074291 4.841444 3.211951 1.094619 18 H 2.467174 2.102741 5.722971 4.554275 1.095713 19 C 4.421310 4.482715 2.683107 1.453218 4.462063 20 H 4.972292 4.554235 3.717546 2.000550 4.399386 21 H 5.210999 5.446523 2.545854 2.100102 5.529623 22 H 4.051892 4.477134 2.826710 2.082339 4.216360 16 17 18 19 20 16 H 0.000000 17 H 1.815024 0.000000 18 H 1.816163 1.804081 0.000000 19 C 5.165267 3.525147 5.064519 0.000000 20 H 4.897019 3.417769 5.147674 1.094752 0.000000 21 H 6.246070 4.612796 6.103226 1.095006 1.816159 22 H 5.026306 3.241623 4.613404 1.094676 1.816633 21 22 21 H 0.000000 22 H 1.801479 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0901798 0.9050170 0.5776856 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1326230513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000411 0.000121 -0.000043 Rot= 1.000000 -0.000017 0.000035 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168517826302 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.95D-04 Max=6.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.26D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.37D-05 Max=4.34D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.16D-06 Max=5.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=9.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.55D-07 Max=2.95D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=4.59D-08 Max=5.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.96D-09 Max=6.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043613263 -0.006170825 -0.004947219 2 6 -0.020921647 -0.005924871 -0.003906183 3 6 -0.001535347 0.013153910 -0.001215070 4 6 0.000565138 0.002817851 0.010472029 5 1 0.005233020 -0.000355313 -0.001362179 6 1 0.002721704 0.002410102 0.000297092 7 1 0.000912922 0.001756508 -0.002128849 8 1 -0.001352254 -0.001735057 0.002629382 9 6 -0.000926138 -0.002220558 0.001953877 10 6 -0.011508976 -0.002699886 0.001177251 11 8 -0.002955045 -0.001153744 0.002699422 12 8 -0.001682385 -0.000218725 0.001372493 13 8 -0.009411119 0.002148931 -0.006114053 14 8 -0.002288579 -0.001657389 -0.000606438 15 6 -0.000698131 -0.000734229 0.000023232 16 1 -0.000023782 -0.000074561 -0.000009343 17 1 -0.000028715 0.000015108 -0.000049628 18 1 -0.000035559 -0.000150673 0.000014531 19 6 0.000226209 0.000574853 -0.000219537 20 1 0.000080027 0.000032567 -0.000014575 21 1 -0.000040147 0.000159899 -0.000046613 22 1 0.000055541 0.000026103 -0.000019621 ------------------------------------------------------------------- Cartesian Forces: Max 0.043613263 RMS 0.006879601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001564 at pt 29 Maximum DWI gradient std dev = 0.001902946 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 1.57770 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396061 0.980387 -0.650351 2 6 0 0.428945 1.195879 -0.639694 3 6 0 0.013049 2.391358 0.130567 4 6 0 -1.316696 2.355405 -0.106065 5 1 0 -1.905298 0.838788 -1.614074 6 1 0 0.587092 1.310792 -1.726584 7 1 0 0.644246 3.025528 0.721687 8 1 0 -2.103659 3.070617 -0.001981 9 6 0 -1.491140 -0.195089 0.255166 10 6 0 1.588622 0.407996 -0.049537 11 8 0 -1.238102 -0.305540 1.429049 12 8 0 -1.834963 -1.278561 -0.530494 13 8 0 2.445480 0.734830 0.740547 14 8 0 1.607777 -0.830764 -0.649070 15 6 0 -1.773140 -2.580339 0.109824 16 1 0 -2.338780 -3.217057 -0.577848 17 1 0 -0.722455 -2.880217 0.175980 18 1 0 -2.231739 -2.540461 1.104142 19 6 0 2.606929 -1.778479 -0.184647 20 1 0 2.508769 -2.598629 -0.903150 21 1 0 3.602415 -1.323334 -0.213153 22 1 0 2.352181 -2.089328 0.833563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.837715 0.000000 3 C 2.141556 1.481702 0.000000 4 C 1.480953 2.162527 1.351114 0.000000 5 H 1.099152 2.554529 3.022300 2.218259 0.000000 6 H 2.280425 1.104330 2.223996 2.709558 2.539183 7 H 3.198116 2.290705 1.072383 2.231487 4.091184 8 H 2.300031 3.214871 2.226974 1.068490 2.760299 9 C 1.486857 2.534224 2.994631 2.581848 2.175888 10 C 3.097893 1.521150 2.539408 3.498067 3.852380 11 O 2.449993 3.051721 3.244178 3.073009 3.318921 12 O 2.304310 3.355601 4.161785 3.695193 2.379551 13 O 4.092961 2.486774 3.005475 4.182940 4.948162 14 O 3.507608 2.344572 3.678730 4.358792 4.007534 15 C 3.660440 4.435175 5.282865 4.961504 3.831412 16 H 4.302616 5.209427 6.122684 5.685030 4.208509 17 H 4.005100 4.313422 5.322831 5.276781 4.293531 18 H 4.021563 4.907182 5.505429 5.125564 4.349090 19 C 4.883866 3.714497 4.920885 5.700001 5.408654 20 H 5.302920 4.335133 5.674254 6.309674 5.639613 21 H 5.521145 4.074223 5.176933 6.143472 6.080482 22 H 5.066998 4.081901 5.103164 5.839453 5.717597 6 7 8 9 10 6 H 0.000000 7 H 2.989585 0.000000 8 H 3.648476 2.841956 0.000000 9 C 3.242539 3.892286 3.332587 0.000000 10 C 2.151880 2.887578 4.552444 3.153013 0.000000 11 O 3.987716 3.890965 3.767688 1.205914 3.268902 12 O 3.741888 5.122462 4.389405 1.381806 3.846652 13 O 3.141986 2.914120 5.167389 4.073981 1.210479 14 O 2.605589 4.204563 5.423491 3.290139 1.376347 15 C 4.907544 6.135460 5.661717 2.406256 4.500776 16 H 5.511962 7.039680 6.318366 3.247260 5.370717 17 H 4.785312 6.086336 6.111614 2.794112 4.025454 18 H 5.548960 6.276766 5.720499 2.601925 4.961807 19 C 4.000113 5.268021 6.762894 4.415283 2.415756 20 H 4.433335 6.143914 7.363895 4.808115 3.258085 21 H 4.280335 5.342031 7.204907 5.237993 2.660759 22 H 4.607679 5.393636 6.868601 4.323633 2.756722 11 12 13 14 15 11 O 0.000000 12 O 2.267779 0.000000 13 O 3.889110 4.898110 0.000000 14 O 3.562789 3.473765 2.254742 0.000000 15 C 2.683529 1.452052 5.402306 3.881692 0.000000 16 H 3.703519 2.003456 6.343872 4.612459 1.094646 17 H 2.909474 2.074146 4.839743 3.211066 1.094643 18 H 2.467337 2.102821 5.721547 4.553976 1.095705 19 C 4.422423 4.483294 2.683053 1.453326 4.462588 20 H 4.973575 4.555157 3.717216 2.000423 4.400136 21 H 5.211846 5.446815 2.546386 2.100293 5.530007 22 H 4.052979 4.477741 2.827229 2.082383 4.217009 16 17 18 19 20 16 H 0.000000 17 H 1.815000 0.000000 18 H 1.816130 1.804123 0.000000 19 C 5.165669 3.525432 5.065007 0.000000 20 H 4.897652 3.418277 5.148303 1.094773 0.000000 21 H 6.246358 4.613004 6.103607 1.094972 1.816187 22 H 5.026824 3.242114 4.614007 1.094657 1.816612 21 22 21 H 0.000000 22 H 1.801512 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0894347 0.9067976 0.5782394 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2323800204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000398 0.000108 -0.000037 Rot= 1.000000 -0.000016 0.000033 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171642042077 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.83D-04 Max=6.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.21D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.93D-06 Max=5.23D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.00D-06 Max=8.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.29D-07 Max=2.69D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=3.99D-08 Max=4.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=5.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044552933 -0.006216907 -0.004649444 2 6 -0.020260089 -0.005211626 -0.003672126 3 6 -0.001100985 0.013400901 -0.001378857 4 6 0.000465278 0.002118577 0.010509764 5 1 0.005207012 -0.000366509 -0.001278584 6 1 0.002584080 0.002271672 0.000376723 7 1 0.000909295 0.001772106 -0.002138351 8 1 -0.001363222 -0.001847493 0.002584108 9 6 -0.000376454 -0.002321312 0.001751554 10 6 -0.011986930 -0.002694279 0.001092504 11 8 -0.003362476 -0.001179346 0.002771733 12 8 -0.001852789 -0.000209863 0.001446451 13 8 -0.010144181 0.002304269 -0.006403337 14 8 -0.002645899 -0.001765876 -0.000689282 15 6 -0.000807351 -0.000789800 0.000035923 16 1 -0.000029677 -0.000077841 -0.000011739 17 1 -0.000035331 0.000017115 -0.000054352 18 1 -0.000042491 -0.000162883 0.000016378 19 6 0.000194131 0.000697213 -0.000221789 20 1 0.000084986 0.000042772 -0.000016332 21 1 -0.000050703 0.000186565 -0.000051377 22 1 0.000060866 0.000032545 -0.000019568 ------------------------------------------------------------------- Cartesian Forces: Max 0.044552933 RMS 0.006967454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001504 at pt 29 Maximum DWI gradient std dev = 0.001690960 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 1.75300 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376667 0.977682 -0.652290 2 6 0 0.420376 1.193790 -0.641206 3 6 0 0.012651 2.397199 0.129932 4 6 0 -1.316487 2.356158 -0.101517 5 1 0 -1.878651 0.836866 -1.620479 6 1 0 0.600088 1.322162 -1.724828 7 1 0 0.648946 3.034745 0.710725 8 1 0 -2.110794 3.060923 0.011201 9 6 0 -1.491169 -0.196116 0.255884 10 6 0 1.583353 0.406831 -0.049084 11 8 0 -1.239262 -0.305926 1.429957 12 8 0 -1.835592 -1.278628 -0.530014 13 8 0 2.442072 0.735603 0.738430 14 8 0 1.606856 -0.831355 -0.649307 15 6 0 -1.773514 -2.580691 0.109843 16 1 0 -2.338951 -3.217463 -0.577916 17 1 0 -0.722656 -2.880126 0.175689 18 1 0 -2.231979 -2.541327 1.104231 19 6 0 2.607003 -1.778148 -0.184744 20 1 0 2.509221 -2.598381 -0.903238 21 1 0 3.602124 -1.322298 -0.213431 22 1 0 2.352508 -2.089141 0.833463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.810025 0.000000 3 C 2.134738 1.486300 0.000000 4 C 1.485654 2.158485 1.349763 0.000000 5 H 1.099639 2.524261 3.012573 2.220702 0.000000 6 H 2.275207 1.105898 2.222818 2.716163 2.527953 7 H 3.192558 2.295448 1.071754 2.232295 4.080922 8 H 2.306308 3.212264 2.227923 1.067859 2.768158 9 C 1.488520 2.527967 3.000437 2.583090 2.176679 10 C 3.074321 1.523951 2.541794 3.494524 3.826184 11 O 2.449955 3.048485 3.250267 3.072144 3.319631 12 O 2.305753 3.348821 4.166922 3.696586 2.380396 13 O 4.071299 2.490098 3.005538 4.178334 4.923754 14 O 3.489131 2.347128 3.684056 4.359615 3.984331 15 C 3.660649 4.429891 5.288685 4.962462 3.832071 16 H 4.304737 5.203560 6.128255 5.686619 4.211460 17 H 3.999495 4.309365 5.328502 5.277134 4.287024 18 H 4.024966 4.902309 5.511503 5.126141 4.354432 19 C 4.866501 3.717810 4.925770 5.700280 5.387089 20 H 5.286901 4.337337 5.679448 6.310804 5.618610 21 H 5.501896 4.078873 5.180432 6.142987 6.056456 22 H 5.051694 4.084779 5.108536 5.839212 5.699654 6 7 8 9 10 6 H 0.000000 7 H 2.977792 0.000000 8 H 3.658683 2.847136 0.000000 9 C 3.256032 3.901979 3.324471 0.000000 10 C 2.147733 2.890737 4.549127 3.147894 0.000000 11 O 3.998318 3.904191 3.756076 1.205803 3.265385 12 O 3.758221 5.130063 4.381821 1.381338 3.842037 13 O 3.131229 2.915840 5.163774 4.070791 1.210648 14 O 2.609207 4.208802 5.422824 3.289477 1.376199 15 C 4.922629 6.145120 5.652548 2.405669 4.496566 16 H 5.528251 7.048278 6.310091 3.246921 5.366529 17 H 4.798004 6.095347 6.103282 2.793019 4.021478 18 H 5.563338 6.288653 5.709169 2.601635 4.957674 19 C 4.001436 5.272551 6.761110 4.414974 2.416691 20 H 4.437393 6.147976 7.362639 4.808073 3.258544 21 H 4.276647 5.344076 7.204201 5.237382 2.663143 22 H 4.610078 5.401056 6.864425 4.323308 2.756876 11 12 13 14 15 11 O 0.000000 12 O 2.267872 0.000000 13 O 3.887829 4.895354 0.000000 14 O 3.563678 3.473432 2.253611 0.000000 15 C 2.683781 1.452115 5.400380 3.881158 0.000000 16 H 3.703770 2.003683 6.341741 4.611724 1.094627 17 H 2.909738 2.073991 4.837942 3.210095 1.094669 18 H 2.467509 2.102924 5.720038 4.553631 1.095695 19 C 4.423624 4.483903 2.682983 1.453455 4.463160 20 H 4.974964 4.556143 3.716858 2.000281 4.400962 21 H 5.212749 5.447098 2.546903 2.100502 5.530420 22 H 4.054192 4.478412 2.827762 2.082458 4.217737 16 17 18 19 20 16 H 0.000000 17 H 1.814972 0.000000 18 H 1.816101 1.804170 0.000000 19 C 5.166108 3.525748 5.065535 0.000000 20 H 4.898353 3.418844 5.148996 1.094796 0.000000 21 H 6.246669 4.613238 6.104017 1.094937 1.816221 22 H 5.027413 3.242677 4.614684 1.094637 1.816594 21 22 21 H 0.000000 22 H 1.801548 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0887411 0.9086166 0.5788106 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3388944710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000384 0.000096 -0.000031 Rot= 1.000000 -0.000015 0.000032 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174760979981 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.72D-04 Max=6.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.00D-05 Max=3.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.79D-06 Max=5.36D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.50D-07 Max=8.51D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.07D-07 Max=2.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 19 RMS=3.47D-08 Max=3.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.93D-09 Max=5.11D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044571138 -0.006224736 -0.004259976 2 6 -0.018987606 -0.004346640 -0.003367474 3 6 -0.000678674 0.013487313 -0.001538035 4 6 0.000436499 0.001327021 0.010401922 5 1 0.005080863 -0.000376934 -0.001176156 6 1 0.002406232 0.002099536 0.000432071 7 1 0.000886349 0.001769229 -0.002116232 8 1 -0.001349981 -0.001940572 0.002502054 9 6 0.000266629 -0.002389324 0.001512535 10 6 -0.012270107 -0.002653978 0.000978216 11 8 -0.003761208 -0.001191311 0.002810633 12 8 -0.002007175 -0.000200751 0.001495861 13 8 -0.010772503 0.002441707 -0.006585443 14 8 -0.003012793 -0.001867589 -0.000769409 15 6 -0.000918806 -0.000835073 0.000048914 16 1 -0.000036648 -0.000079410 -0.000014309 17 1 -0.000042884 0.000018041 -0.000058200 18 1 -0.000050237 -0.000172530 0.000017935 19 6 0.000147999 0.000827940 -0.000222245 20 1 0.000089951 0.000053352 -0.000017583 21 1 -0.000062676 0.000214806 -0.000056000 22 1 0.000065639 0.000039904 -0.000019077 ------------------------------------------------------------------- Cartesian Forces: Max 0.044571138 RMS 0.006924314 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= -0.0008635618 Current lowest Hessian eigenvalue = 0.0000323200 Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001455 at pt 29 Maximum DWI gradient std dev = 0.001548331 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 1.92830 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357082 0.974928 -0.654078 2 6 0 0.412328 1.192072 -0.642604 3 6 0 0.012431 2.403161 0.129214 4 6 0 -1.316273 2.356557 -0.096957 5 1 0 -1.852378 0.834854 -1.626423 6 1 0 0.612330 1.332788 -1.722769 7 1 0 0.653567 3.044091 0.699734 8 1 0 -2.117942 3.050600 0.024132 9 6 0 -1.490898 -0.197188 0.256504 10 6 0 1.577899 0.405667 -0.048680 11 8 0 -1.240575 -0.306322 1.430891 12 8 0 -1.836281 -1.278694 -0.529513 13 8 0 2.438408 0.736435 0.736230 14 8 0 1.605793 -0.831992 -0.649575 15 6 0 -1.773946 -2.581069 0.109867 16 1 0 -2.339165 -3.217881 -0.577999 17 1 0 -0.722904 -2.880033 0.175375 18 1 0 -2.232266 -2.542255 1.104330 19 6 0 2.607056 -1.777752 -0.184842 20 1 0 2.509709 -2.598072 -0.903333 21 1 0 3.601760 -1.321088 -0.213738 22 1 0 2.352865 -2.088910 0.833365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.782721 0.000000 3 C 2.128135 1.490758 0.000000 4 C 1.490284 2.154488 1.348621 0.000000 5 H 1.100179 2.494874 3.003225 2.223118 0.000000 6 H 2.269085 1.107500 2.221580 2.722292 2.516348 7 H 3.186997 2.300010 1.071140 2.233313 4.070810 8 H 2.312421 3.209506 2.229060 1.067255 2.775677 9 C 1.490276 2.522045 3.006329 2.583998 2.177428 10 C 3.050357 1.526346 2.544075 3.490634 3.800036 11 O 2.449953 3.045761 3.256637 3.070989 3.320203 12 O 2.307371 3.342711 4.172255 3.697643 2.381293 13 O 4.049146 2.492747 3.005297 4.173323 4.899251 14 O 3.470390 2.349732 3.689381 4.360126 3.961257 15 C 3.660943 4.425223 5.294720 4.963103 3.832673 16 H 4.306963 5.198325 6.134026 5.687888 4.214359 17 H 3.993857 4.305796 5.334321 5.277132 4.280487 18 H 4.028464 4.898046 5.517848 5.126450 4.359609 19 C 4.848899 3.721052 4.930592 5.700240 5.365670 20 H 5.270724 4.339606 5.684618 6.311634 5.597825 21 H 5.482308 4.083181 5.183717 6.142129 6.032527 22 H 5.036198 4.087665 5.113918 5.838685 5.681815 6 7 8 9 10 6 H 0.000000 7 H 2.966274 0.000000 8 H 3.668368 2.852673 0.000000 9 C 3.268320 3.911659 3.315917 0.000000 10 C 2.143467 2.894096 4.545350 3.142306 0.000000 11 O 4.008180 3.917606 3.744018 1.205718 3.261879 12 O 3.773512 5.137788 4.373630 1.380857 3.837303 13 O 3.120396 2.917579 5.159726 4.067092 1.210771 14 O 2.612467 4.213240 5.421679 3.288381 1.376100 15 C 4.936714 6.154932 5.642816 2.405100 4.492281 16 H 5.543502 7.057007 6.301219 3.246620 5.362245 17 H 4.809746 6.104496 6.094375 2.791782 4.017427 18 H 5.576753 6.300713 5.697360 2.601494 4.953487 19 C 4.002450 5.277192 6.758865 4.414317 2.417648 20 H 4.441079 6.152162 7.360899 4.807735 3.259011 21 H 4.272812 5.346125 7.203001 5.236357 2.665509 22 H 4.612081 5.408620 6.859849 4.322718 2.757080 11 12 13 14 15 11 O 0.000000 12 O 2.267940 0.000000 13 O 3.886491 4.892424 0.000000 14 O 3.564615 3.473015 2.252480 0.000000 15 C 2.684038 1.452196 5.398341 3.880549 0.000000 16 H 3.704013 2.003919 6.339481 4.610888 1.094606 17 H 2.910032 2.073827 4.836041 3.209026 1.094696 18 H 2.467689 2.103053 5.718435 4.553228 1.095682 19 C 4.424925 4.484540 2.682899 1.453604 4.463782 20 H 4.976479 4.557206 3.716475 2.000124 4.401881 21 H 5.213708 5.447366 2.547396 2.100726 5.530866 22 H 4.055547 4.479155 2.828307 2.082563 4.218558 16 17 18 19 20 16 H 0.000000 17 H 1.814942 0.000000 18 H 1.816075 1.804224 0.000000 19 C 5.166590 3.526105 5.066110 0.000000 20 H 4.899141 3.419488 5.149772 1.094821 0.000000 21 H 6.247007 4.613506 6.104458 1.094903 1.816262 22 H 5.028088 3.243329 4.615449 1.094613 1.816581 21 22 21 H 0.000000 22 H 1.801586 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0880996 0.9104747 0.5794000 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4520205834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000369 0.000084 -0.000027 Rot= 1.000000 -0.000014 0.000030 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177819122110 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.63D-04 Max=5.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.06D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.84D-05 Max=3.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.66D-06 Max=5.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.02D-07 Max=7.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.88D-07 Max=2.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=3.04D-08 Max=2.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=4.72D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043665714 -0.006202431 -0.003798685 2 6 -0.017137334 -0.003355071 -0.003015717 3 6 -0.000279718 0.013426651 -0.001694695 4 6 0.000479345 0.000468274 0.010166913 5 1 0.004865459 -0.000387127 -0.001061437 6 1 0.002204423 0.001907938 0.000460708 7 1 0.000844808 0.001752502 -0.002066774 8 1 -0.001313586 -0.002012745 0.002391368 9 6 0.000978485 -0.002431384 0.001251880 10 6 -0.012349595 -0.002585235 0.000836994 11 8 -0.004141834 -0.001191529 0.002820037 12 8 -0.002140780 -0.000194898 0.001520269 13 8 -0.011281101 0.002559213 -0.006651053 14 8 -0.003384551 -0.001964945 -0.000843801 15 6 -0.001031309 -0.000869671 0.000061309 16 1 -0.000044781 -0.000079269 -0.000016964 17 1 -0.000051423 0.000017457 -0.000060992 18 1 -0.000058845 -0.000179264 0.000019075 19 6 0.000087707 0.000965076 -0.000221661 20 1 0.000095156 0.000063962 -0.000018176 21 1 -0.000076030 0.000244365 -0.000060436 22 1 0.000069790 0.000048130 -0.000018163 ------------------------------------------------------------------- Cartesian Forces: Max 0.043665714 RMS 0.006756266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001411 at pt 29 Maximum DWI gradient std dev = 0.001473131 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17529 NET REACTION COORDINATE UP TO THIS POINT = 2.10359 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337375 0.972089 -0.655709 2 6 0 0.404946 1.190772 -0.643891 3 6 0 0.012382 2.409288 0.128397 4 6 0 -1.316017 2.356563 -0.092359 5 1 0 -1.826503 0.832713 -1.631932 6 1 0 0.623893 1.342739 -1.720507 7 1 0 0.658087 3.053672 0.688662 8 1 0 -2.125108 3.039552 0.036890 9 6 0 -1.490278 -0.198316 0.257025 10 6 0 1.572249 0.404496 -0.048331 11 8 0 -1.242065 -0.306732 1.431859 12 8 0 -1.837038 -1.278762 -0.528988 13 8 0 2.434452 0.737334 0.733945 14 8 0 1.604562 -0.832686 -0.649878 15 6 0 -1.774445 -2.581474 0.109898 16 1 0 -2.339436 -3.218311 -0.578100 17 1 0 -0.723212 -2.879944 0.175036 18 1 0 -2.232615 -2.543246 1.104437 19 6 0 2.607080 -1.777275 -0.184943 20 1 0 2.510244 -2.597694 -0.903433 21 1 0 3.601305 -1.319667 -0.214080 22 1 0 2.353256 -2.088622 0.833270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.756030 0.000000 3 C 2.121841 1.495098 0.000000 4 C 1.494855 2.150575 1.347649 0.000000 5 H 1.100765 2.466535 2.994303 2.225535 0.000000 6 H 2.262244 1.109114 2.220342 2.727995 2.504479 7 H 3.181539 2.304381 1.070543 2.234511 4.060912 8 H 2.318324 3.206653 2.230352 1.066680 2.782854 9 C 1.492083 2.516563 3.012330 2.584540 2.178125 10 C 3.026050 1.528240 2.546293 3.486343 3.773947 11 O 2.449981 3.043665 3.263344 3.069503 3.320651 12 O 2.309123 3.337408 4.177825 3.698337 2.382209 13 O 4.026528 2.494581 3.004753 4.167817 4.874650 14 O 3.451410 2.352338 3.694745 4.360266 3.938298 15 C 3.661283 4.421287 5.301019 4.963394 3.833191 16 H 4.309245 5.193839 6.140037 5.688809 4.217162 17 H 3.988168 4.302802 5.340341 5.276734 4.273898 18 H 4.032015 4.894513 5.524514 5.126460 4.364600 19 C 4.831081 3.724155 4.935378 5.699814 5.344387 20 H 5.254416 4.341903 5.689803 6.312114 5.577256 21 H 5.462393 4.087022 5.186787 6.140809 6.008672 22 H 5.020534 4.090518 5.119349 5.837810 5.664080 6 7 8 9 10 6 H 0.000000 7 H 2.955089 0.000000 8 H 3.677584 2.858527 0.000000 9 C 3.279513 3.921379 3.306851 0.000000 10 C 2.139123 2.897754 4.541060 3.136192 0.000000 11 O 4.017457 3.931314 3.731397 1.205653 3.258400 12 O 3.787897 5.145707 4.364750 1.380370 3.832444 13 O 3.109497 2.919408 5.155160 4.062807 1.210839 14 O 2.615421 4.217971 5.419992 3.286782 1.376053 15 C 4.949935 6.164986 5.632427 2.404546 4.487919 16 H 5.557840 7.065946 6.291661 3.246362 5.357860 17 H 4.820666 6.113885 6.084803 2.790383 4.013300 18 H 5.589349 6.313043 5.684967 2.601512 4.949247 19 C 4.003183 5.282027 6.756082 4.413252 2.418608 20 H 4.444428 6.156557 7.358617 4.807064 3.259476 21 H 4.268806 5.348230 7.201221 5.234844 2.667823 22 H 4.613752 5.416428 6.854789 4.321813 2.757323 11 12 13 14 15 11 O 0.000000 12 O 2.267985 0.000000 13 O 3.885091 4.889302 0.000000 14 O 3.565605 3.472493 2.251365 0.000000 15 C 2.684299 1.452292 5.396178 3.879847 0.000000 16 H 3.704247 2.004162 6.337081 4.609932 1.094585 17 H 2.910366 2.073654 4.834037 3.207846 1.094723 18 H 2.467871 2.103206 5.716728 4.552753 1.095668 19 C 4.426337 4.485205 2.682801 1.453773 4.464463 20 H 4.978144 4.558361 3.716069 1.999952 4.402916 21 H 5.214727 5.447606 2.547852 2.100965 5.531348 22 H 4.057064 4.479976 2.828867 2.082702 4.219489 16 17 18 19 20 16 H 0.000000 17 H 1.814907 0.000000 18 H 1.816054 1.804286 0.000000 19 C 5.167124 3.526514 5.066740 0.000000 20 H 4.900042 3.420234 5.150652 1.094847 0.000000 21 H 6.247380 4.613818 6.104936 1.094869 1.816308 22 H 5.028868 3.244089 4.616321 1.094587 1.816572 21 22 21 H 0.000000 22 H 1.801627 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0875108 0.9123715 0.5800082 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5714521618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000355 0.000073 -0.000024 Rot= 1.000000 -0.000013 0.000028 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180765028087 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.54D-04 Max=5.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=9.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.70D-05 Max=3.33D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.54D-06 Max=5.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.59D-07 Max=7.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.77D-07 Max=2.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=2.70D-08 Max=2.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=4.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041851989 -0.006150095 -0.003284756 2 6 -0.014762130 -0.002258163 -0.002641330 3 6 0.000089843 0.013225708 -0.001852337 4 6 0.000588342 -0.000434674 0.009820182 5 1 0.004571617 -0.000397028 -0.000939727 6 1 0.001992720 0.001709381 0.000462585 7 1 0.000785219 0.001725549 -0.001993697 8 1 -0.001254722 -0.002061890 0.002259153 9 6 0.001731453 -0.002454988 0.000984020 10 6 -0.012214348 -0.002492414 0.000670610 11 8 -0.004493822 -0.001181985 0.002803574 12 8 -0.002248188 -0.000196474 0.001519730 13 8 -0.011651652 0.002653313 -0.006588971 14 8 -0.003755766 -0.002059515 -0.000908666 15 6 -0.001143738 -0.000893724 0.000072154 16 1 -0.000054163 -0.000077497 -0.000019589 17 1 -0.000061000 0.000014890 -0.000062533 18 1 -0.000068360 -0.000182776 0.000019681 19 6 0.000013340 0.001106123 -0.000220659 20 1 0.000100800 0.000074244 -0.000017967 21 1 -0.000090696 0.000274890 -0.000064619 22 1 0.000073260 0.000057125 -0.000016838 ------------------------------------------------------------------- Cartesian Forces: Max 0.041851989 RMS 0.006472219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001360 at pt 29 Maximum DWI gradient std dev = 0.001467545 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 2.27887 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317639 0.969123 -0.657175 2 6 0 0.398408 1.189953 -0.645070 3 6 0 0.012505 2.415631 0.127455 4 6 0 -1.315682 2.356123 -0.087693 5 1 0 -1.801060 0.830396 -1.637032 6 1 0 0.634881 1.352107 -1.718140 7 1 0 0.662469 3.063619 0.677444 8 1 0 -2.132285 3.027671 0.049561 9 6 0 -1.489254 -0.199517 0.257445 10 6 0 1.566399 0.403310 -0.048049 11 8 0 -1.243760 -0.307160 1.432873 12 8 0 -1.837872 -1.278836 -0.528438 13 8 0 2.430164 0.738314 0.731579 14 8 0 1.603126 -0.833453 -0.650219 15 6 0 -1.775028 -2.581912 0.109935 16 1 0 -2.339780 -3.218749 -0.578220 17 1 0 -0.723595 -2.879871 0.174674 18 1 0 -2.233040 -2.544303 1.104551 19 6 0 2.607065 -1.776703 -0.185050 20 1 0 2.510845 -2.597237 -0.903534 21 1 0 3.600736 -1.317986 -0.214465 22 1 0 2.353688 -2.088264 0.833178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.730240 0.000000 3 C 2.115967 1.499334 0.000000 4 C 1.499361 2.146794 1.346815 0.000000 5 H 1.101390 2.439453 2.985867 2.227978 0.000000 6 H 2.254919 1.110717 2.219157 2.733332 2.492503 7 H 3.176311 2.308548 1.069967 2.235859 4.051303 8 H 2.323950 3.203768 2.231768 1.066141 2.789682 9 C 1.493888 2.511658 3.018472 2.584674 2.178758 10 C 3.001475 1.529524 2.548494 3.481586 3.747939 11 O 2.450032 3.042353 3.270460 3.067633 3.320984 12 O 2.310960 3.333088 4.183680 3.698631 2.383107 13 O 4.003491 2.495431 3.003903 4.161716 4.849954 14 O 3.432229 2.354898 3.700189 4.359962 3.915441 15 C 3.661627 4.418238 5.307638 4.963290 3.833591 16 H 4.311529 5.190260 6.146338 5.689341 4.219820 17 H 3.982414 4.300505 5.346627 5.275893 4.267235 18 H 4.035567 4.891867 5.531558 5.126126 4.369380 19 C 4.813083 3.727041 4.940149 5.698919 5.323231 20 H 5.238026 4.344192 5.695041 6.312185 5.556907 21 H 5.442176 4.090243 5.189625 6.138918 5.984868 22 H 5.004739 4.093293 5.124866 5.836511 5.646454 6 7 8 9 10 6 H 0.000000 7 H 2.944293 0.000000 8 H 3.686393 2.864643 0.000000 9 C 3.289745 3.931204 3.297188 0.000000 10 C 2.134746 2.901840 4.536195 3.129495 0.000000 11 O 4.026331 3.945445 3.718081 1.205606 3.254979 12 O 3.801547 5.153909 4.355086 1.379883 3.827460 13 O 3.098533 2.921424 5.149976 4.057853 1.210843 14 O 2.618134 4.223114 5.417681 3.284592 1.376059 15 C 4.962461 6.175393 5.621272 2.404004 4.483485 16 H 5.571423 7.075192 6.281317 3.246152 5.353375 17 H 4.830925 6.123645 6.074465 2.788797 4.009109 18 H 5.601300 6.325755 5.671865 2.601698 4.944962 19 C 4.003664 5.287161 6.752666 4.411706 2.419548 20 H 4.447487 6.161272 7.355722 4.806010 3.259926 21 H 4.264590 5.350456 7.198749 5.232750 2.670035 22 H 4.615156 5.424608 6.849146 4.320537 2.757594 11 12 13 14 15 11 O 0.000000 12 O 2.268009 0.000000 13 O 3.883626 4.885967 0.000000 14 O 3.566653 3.471839 2.250291 0.000000 15 C 2.684568 1.452403 5.393884 3.879029 0.000000 16 H 3.704472 2.004408 6.334532 4.608832 1.094561 17 H 2.910753 2.073474 4.831936 3.206541 1.094752 18 H 2.468052 2.103382 5.714907 4.552186 1.095651 19 C 4.427876 4.485895 2.682688 1.453959 4.465212 20 H 4.979991 4.559629 3.715644 1.999764 4.404096 21 H 5.215807 5.447804 2.548256 2.101214 5.531870 22 H 4.058768 4.480886 2.829437 2.082873 4.220552 16 17 18 19 20 16 H 0.000000 17 H 1.814867 0.000000 18 H 1.816037 1.804356 0.000000 19 C 5.167723 3.526993 5.067435 0.000000 20 H 4.901089 3.421114 5.151666 1.094876 0.000000 21 H 6.247796 4.614191 6.105457 1.094837 1.816359 22 H 5.029779 3.244987 4.617325 1.094559 1.816568 21 22 21 H 0.000000 22 H 1.801670 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0869757 0.9143045 0.5806351 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6966426273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000340 0.000064 -0.000022 Rot= 1.000000 -0.000011 0.000027 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183552642043 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.47D-04 Max=5.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=9.17D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.59D-05 Max=3.05D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.43D-06 Max=5.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.21D-07 Max=6.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.66D-07 Max=1.82D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.45D-08 Max=1.78D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039176724 -0.006060489 -0.002737730 2 6 -0.011947883 -0.001077678 -0.002270951 3 6 0.000426704 0.012886139 -0.002014939 4 6 0.000753398 -0.001358056 0.009375488 5 1 0.004210508 -0.000405893 -0.000815187 6 1 0.001782732 0.001514663 0.000439446 7 1 0.000708155 0.001690913 -0.001900301 8 1 -0.001173924 -0.002085310 0.002111722 9 6 0.002493941 -0.002467573 0.000722900 10 6 -0.011851932 -0.002377781 0.000480274 11 8 -0.004805080 -0.001164972 0.002764459 12 8 -0.002323076 -0.000210223 0.001494797 13 8 -0.011861752 0.002718630 -0.006386199 14 8 -0.004119922 -0.002151309 -0.000959113 15 6 -0.001255007 -0.000908000 0.000080496 16 1 -0.000064885 -0.000074247 -0.000022047 17 1 -0.000071663 0.000009812 -0.000062623 18 1 -0.000078811 -0.000182816 0.000019639 19 6 -0.000074680 0.001247789 -0.000219736 20 1 0.000107020 0.000083808 -0.000016829 21 1 -0.000106546 0.000305868 -0.000068453 22 1 0.000075981 0.000066725 -0.000015113 ------------------------------------------------------------------- Cartesian Forces: Max 0.039176724 RMS 0.006086072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001289 at pt 29 Maximum DWI gradient std dev = 0.001531291 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17527 NET REACTION COORDINATE UP TO THIS POINT = 2.45415 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298008 0.965993 -0.658462 2 6 0 0.392932 1.189708 -0.646155 3 6 0 0.012808 2.422241 0.126354 4 6 0 -1.315225 2.355165 -0.082930 5 1 0 -1.776113 0.827858 -1.641735 6 1 0 0.645417 1.361003 -1.715770 7 1 0 0.666654 3.074089 0.666012 8 1 0 -2.139452 3.014838 0.062249 9 6 0 -1.487758 -0.200813 0.257765 10 6 0 1.560355 0.402099 -0.047853 11 8 0 -1.245697 -0.307613 1.433945 12 8 0 -1.838791 -1.278925 -0.527861 13 8 0 2.425505 0.739387 0.729143 14 8 0 1.601441 -0.834314 -0.650602 15 6 0 -1.775713 -2.582388 0.109978 16 1 0 -2.340222 -3.219198 -0.578365 17 1 0 -0.724078 -2.879835 0.174289 18 1 0 -2.233566 -2.545430 1.104672 19 6 0 2.607000 -1.776015 -0.185165 20 1 0 2.511532 -2.596689 -0.903633 21 1 0 3.600023 -1.315986 -0.214902 22 1 0 2.354167 -2.087818 0.833091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.705719 0.000000 3 C 2.110648 1.503463 0.000000 4 C 1.503773 2.143201 1.346095 0.000000 5 H 1.102040 2.413891 2.977992 2.230462 0.000000 6 H 2.247407 1.112280 2.218071 2.738365 2.480632 7 H 3.171466 2.312487 1.069416 2.237322 4.042074 8 H 2.329209 3.200922 2.233272 1.065643 2.796151 9 C 1.495631 2.507511 3.024794 2.584350 2.179314 10 C 2.976754 1.530089 2.550730 3.476300 3.722063 11 O 2.450097 3.042020 3.278068 3.065311 3.321211 12 O 2.312825 3.329974 4.189874 3.698472 2.383942 13 O 3.980119 2.495112 3.002741 4.154908 4.825192 14 O 3.412913 2.357367 3.705747 4.359125 3.892689 15 C 3.661927 4.416273 5.314639 4.962731 3.833833 16 H 4.313751 5.187791 6.152983 5.689428 4.222278 17 H 3.976589 4.299072 5.353252 5.274547 4.260482 18 H 4.039059 4.890311 5.539048 5.125386 4.373909 19 C 4.794967 3.729627 4.944919 5.697451 5.302210 20 H 5.221630 4.346443 5.700364 6.311774 5.536806 21 H 5.421705 4.092666 5.192196 6.136320 5.961104 22 H 4.988875 4.095948 5.130503 5.834692 5.628956 6 7 8 9 10 6 H 0.000000 7 H 2.933939 0.000000 8 H 3.694863 2.870936 0.000000 9 C 3.299174 3.941211 3.286844 0.000000 10 C 2.130389 2.906516 4.530684 3.122163 0.000000 11 O 4.035009 3.960140 3.703921 1.205571 3.251668 12 O 3.814661 5.162491 4.344540 1.379404 3.822361 13 O 3.087509 2.923759 5.144050 4.052135 1.210772 14 O 2.620684 4.228819 5.414647 3.281707 1.376122 15 C 4.974491 6.186280 5.609236 2.403468 4.478998 16 H 5.584440 7.084859 6.270079 3.245990 5.348807 17 H 4.840717 6.133933 6.063250 2.786994 4.004881 18 H 5.612812 6.338982 5.657922 2.602059 4.940656 19 C 4.003928 5.292726 6.748502 4.409591 2.420433 20 H 4.450312 6.166448 7.352130 4.804518 3.260342 21 H 4.260113 5.352888 7.195444 5.229966 2.672071 22 H 4.616371 5.433313 6.842799 4.318816 2.757877 11 12 13 14 15 11 O 0.000000 12 O 2.268015 0.000000 13 O 3.882097 4.882403 0.000000 14 O 3.567764 3.471014 2.249292 0.000000 15 C 2.684848 1.452527 5.391455 3.878067 0.000000 16 H 3.704686 2.004655 6.331834 4.607558 1.094538 17 H 2.911210 2.073285 4.829752 3.205095 1.094781 18 H 2.468225 2.103579 5.712967 4.551503 1.095633 19 C 4.429559 4.486602 2.682563 1.454160 4.466040 20 H 4.982059 4.561033 3.715208 1.999564 4.405460 21 H 5.216945 5.447937 2.548582 2.101469 5.532437 22 H 4.060686 4.481896 2.830015 2.083078 4.221776 16 17 18 19 20 16 H 0.000000 17 H 1.814821 0.000000 18 H 1.816026 1.804437 0.000000 19 C 5.168402 3.527564 5.068211 0.000000 20 H 4.902329 3.422172 5.152851 1.094906 0.000000 21 H 6.248266 4.614644 6.106028 1.094809 1.816415 22 H 5.030855 3.246059 4.618491 1.094528 1.816570 21 22 21 H 0.000000 22 H 1.801714 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0864958 0.9162675 0.5812798 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8266584932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000325 0.000056 -0.000021 Rot= 1.000000 -0.000010 0.000025 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.186143564832 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.01D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.40D-04 Max=4.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=8.73D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.49D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=5.09D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.88D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.58D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=3.42D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035737555 -0.005919890 -0.002178822 2 6 -0.008829855 0.000157915 -0.001934723 3 6 0.000728056 0.012406912 -0.002185638 4 6 0.000960396 -0.002273682 0.008846718 5 1 0.003794576 -0.000412208 -0.000691023 6 1 0.001583347 0.001332841 0.000394595 7 1 0.000614660 0.001649934 -0.001789737 8 1 -0.001071985 -0.002079892 0.001954898 9 6 0.003229410 -0.002475726 0.000482255 10 6 -0.011250999 -0.002240980 0.000267229 11 8 -0.005061582 -0.001143324 0.002705313 12 8 -0.002358006 -0.000241142 0.001446564 13 8 -0.011885135 0.002747322 -0.006029213 14 8 -0.004468712 -0.002237727 -0.000988762 15 6 -0.001364027 -0.000914105 0.000085469 16 1 -0.000077036 -0.000069759 -0.000024172 17 1 -0.000083449 0.000001642 -0.000061054 18 1 -0.000090206 -0.000179223 0.000018859 19 6 -0.000175356 0.001385641 -0.000219269 20 1 0.000113843 0.000092243 -0.000014673 21 1 -0.000123348 0.000336531 -0.000071807 22 1 0.000077854 0.000076676 -0.000013008 ------------------------------------------------------------------- Cartesian Forces: Max 0.035737555 RMS 0.005619026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001181 at pt 29 Maximum DWI gradient std dev = 0.001654344 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17525 NET REACTION COORDINATE UP TO THIS POINT = 2.62940 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278665 0.962667 -0.659553 2 6 0 0.388764 1.190154 -0.647170 3 6 0 0.013305 2.429162 0.125048 4 6 0 -1.314600 2.353600 -0.078038 5 1 0 -1.751785 0.825051 -1.646042 6 1 0 0.655639 1.369563 -1.713504 7 1 0 0.670553 3.085256 0.654301 8 1 0 -2.146555 3.000942 0.075059 9 6 0 -1.485717 -0.202237 0.257984 10 6 0 1.554153 0.400859 -0.047766 11 8 0 -1.247912 -0.308099 1.435091 12 8 0 -1.839802 -1.279040 -0.527254 13 8 0 2.420438 0.740565 0.726665 14 8 0 1.599450 -0.835292 -0.651028 15 6 0 -1.776524 -2.582911 0.110027 16 1 0 -2.340793 -3.219655 -0.578535 17 1 0 -0.724691 -2.879863 0.173884 18 1 0 -2.234223 -2.546627 1.104796 19 6 0 2.606868 -1.775184 -0.185290 20 1 0 2.512333 -2.596037 -0.903724 21 1 0 3.599126 -1.313589 -0.215402 22 1 0 2.354700 -2.087262 0.833012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.682921 0.000000 3 C 2.106037 1.507458 0.000000 4 C 1.508027 2.139852 1.345468 0.000000 5 H 1.102697 2.390187 2.970770 2.232986 0.000000 6 H 2.240069 1.113767 2.217119 2.743158 2.469156 7 H 3.167183 2.316169 1.068898 2.238855 4.033339 8 H 2.333978 3.198189 2.234821 1.065195 2.802237 9 C 1.497246 2.504344 3.031336 2.583505 2.179777 10 C 2.952079 1.529838 2.553055 3.470426 3.696438 11 O 2.450168 3.042907 3.286256 3.062459 3.321340 12 O 2.314655 3.328334 4.196459 3.697798 2.384667 13 O 3.956551 2.493442 3.001265 4.147281 4.800450 14 O 3.393564 2.359706 3.711444 4.357642 3.870087 15 C 3.662136 4.415636 5.322085 4.961642 3.833875 16 H 4.315842 5.186676 6.160027 5.689002 4.224470 17 H 3.970710 4.298715 5.360296 5.272627 4.253639 18 H 4.042419 4.890090 5.547050 5.124161 4.378135 19 C 4.776831 3.731829 4.949687 5.695285 5.281370 20 H 5.205349 4.348634 5.705799 6.310791 5.517027 21 H 5.401061 4.094091 5.194440 6.132850 5.937404 22 H 4.973043 4.098451 5.136286 5.832241 5.611639 6 7 8 9 10 6 H 0.000000 7 H 2.924094 0.000000 8 H 3.703059 2.877278 0.000000 9 C 3.307979 3.951478 3.275748 0.000000 10 C 2.126123 2.911981 4.524462 3.114164 0.000000 11 O 4.043724 3.975550 3.688767 1.205545 3.248546 12 O 3.827468 5.171560 4.333028 1.378942 3.817185 13 O 3.076455 2.926586 5.137248 4.045564 1.210617 14 O 2.623170 4.235260 5.410772 3.278006 1.376244 15 C 4.986254 6.197785 5.596210 2.402929 4.474504 16 H 5.597113 7.095068 6.257854 3.245879 5.344197 17 H 4.850274 6.144928 6.051061 2.784944 4.000674 18 H 5.624114 6.352855 5.643010 2.602597 4.936382 19 C 4.004018 5.298877 6.743455 4.406802 2.421215 20 H 4.452981 6.172251 7.347750 4.802526 3.260700 21 H 4.255318 5.355628 7.191133 5.226359 2.673827 22 H 4.617487 5.442722 6.835614 4.316571 2.758150 11 12 13 14 15 11 O 0.000000 12 O 2.268007 0.000000 13 O 3.880510 4.878603 0.000000 14 O 3.568935 3.469970 2.248418 0.000000 15 C 2.685143 1.452657 5.388898 3.876929 0.000000 16 H 3.704893 2.004895 6.328997 4.606078 1.094514 17 H 2.911764 2.073089 4.827515 3.203495 1.094811 18 H 2.468382 2.103789 5.710909 4.550674 1.095614 19 C 4.431399 4.487312 2.682426 1.454372 4.466963 20 H 4.984391 4.562597 3.714772 1.999358 4.407057 21 H 5.218133 5.447971 2.548792 2.101723 5.533055 22 H 4.062848 4.483012 2.830589 2.083316 4.223196 16 17 18 19 20 16 H 0.000000 17 H 1.814767 0.000000 18 H 1.816019 1.804531 0.000000 19 C 5.169186 3.528258 5.069083 0.000000 20 H 4.903823 3.423466 5.154259 1.094936 0.000000 21 H 6.248807 4.615208 6.106658 1.094785 1.816475 22 H 5.032140 3.247355 4.619860 1.094496 1.816577 21 22 21 H 0.000000 22 H 1.801759 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0860733 0.9182478 0.5819398 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9599543589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000308 0.000051 -0.000021 Rot= 1.000000 -0.000009 0.000023 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188510269449 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=9.92D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.84D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=4.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.54D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.12D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=2.96D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031704714 -0.005710606 -0.001631860 2 6 -0.005606365 0.001405753 -0.001666576 3 6 0.000989784 0.011788180 -0.002364922 4 6 0.001191217 -0.003144723 0.008250372 5 1 0.003338876 -0.000413695 -0.000569730 6 1 0.001400382 0.001170988 0.000332742 7 1 0.000506983 0.001602540 -0.001665425 8 1 -0.000950724 -0.002042535 0.001794324 9 6 0.003895971 -0.002483957 0.000275305 10 6 -0.010407218 -0.002078382 0.000033446 11 8 -0.005247424 -0.001120633 0.002627892 12 8 -0.002344377 -0.000293708 0.001376854 13 8 -0.011693807 0.002728745 -0.005507222 14 8 -0.004791138 -0.002311952 -0.000989438 15 6 -0.001469691 -0.000914710 0.000086462 16 1 -0.000090676 -0.000064361 -0.000025787 17 1 -0.000096353 -0.000010199 -0.000057632 18 1 -0.000102497 -0.000171991 0.000017286 19 6 -0.000286771 0.001513794 -0.000219511 20 1 0.000121077 0.000099145 -0.000011489 21 1 -0.000140697 0.000365710 -0.000074512 22 1 0.000078733 0.000086597 -0.000010579 ------------------------------------------------------------------- Cartesian Forces: Max 0.031704714 RMS 0.005100891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001030 at pt 33 Maximum DWI gradient std dev = 0.001811827 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17523 NET REACTION COORDINATE UP TO THIS POINT = 2.80463 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259853 0.959128 -0.660428 2 6 0 0.386153 1.191434 -0.648162 3 6 0 0.014013 2.436420 0.123480 4 6 0 -1.313758 2.351331 -0.072997 5 1 0 -1.728289 0.821948 -1.649925 6 1 0 0.665677 1.377938 -1.711461 7 1 0 0.674038 3.097290 0.642266 8 1 0 -2.153497 2.985919 0.088094 9 6 0 -1.483058 -0.203825 0.258108 10 6 0 1.547868 0.399595 -0.047824 11 8 0 -1.250444 -0.308630 1.436325 12 8 0 -1.840906 -1.279200 -0.526617 13 8 0 2.414953 0.741852 0.724199 14 8 0 1.597093 -0.836410 -0.651493 15 6 0 -1.777492 -2.583493 0.110081 16 1 0 -2.341537 -3.220120 -0.578734 17 1 0 -0.725474 -2.880000 0.173467 18 1 0 -2.235050 -2.547889 1.104918 19 6 0 2.606647 -1.774184 -0.185430 20 1 0 2.513278 -2.595268 -0.903797 21 1 0 3.597999 -1.310713 -0.215974 22 1 0 2.355296 -2.086570 0.832944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.662363 0.000000 3 C 2.102293 1.511261 0.000000 4 C 1.512021 2.136790 1.344923 0.000000 5 H 1.103338 2.368737 2.964304 2.235520 0.000000 6 H 2.233325 1.115133 2.216316 2.747767 2.458452 7 H 3.163650 2.319562 1.068420 2.240399 4.025232 8 H 2.338111 3.195633 2.236358 1.064807 2.807896 9 C 1.498663 2.502403 3.038131 2.582076 2.180123 10 C 2.927740 1.528724 2.555526 3.463930 3.671283 11 O 2.450240 3.045279 3.295104 3.058995 3.321367 12 O 2.316385 3.328452 4.203472 3.696540 2.385230 13 O 3.933014 2.490287 2.999490 4.138747 4.775912 14 O 3.374341 2.361892 3.717276 4.355387 3.847750 15 C 3.662212 4.416601 5.330027 4.959944 3.833676 16 H 4.317734 5.187188 6.167509 5.687984 4.226326 17 H 3.964826 4.299693 5.367835 5.270070 4.246741 18 H 4.045569 4.891475 5.555614 5.122364 4.381982 19 C 4.758827 3.733577 4.954428 5.692283 5.260828 20 H 5.189362 4.350761 5.711349 6.309142 5.497723 21 H 5.380376 4.094323 5.196267 6.128325 5.913865 22 H 4.957393 4.100794 5.142216 5.829035 5.594621 6 7 8 9 10 6 H 0.000000 7 H 2.914836 0.000000 8 H 3.711030 2.883480 0.000000 9 C 3.316359 3.962070 3.263872 0.000000 10 C 2.122052 2.918452 4.517482 3.105515 0.000000 11 O 4.052726 3.991798 3.672504 1.205524 3.245741 12 O 3.840208 5.181205 4.320511 1.378506 3.812005 13 O 3.065454 2.930117 5.129444 4.038073 1.210370 14 O 2.625720 4.242621 5.405932 3.273357 1.376425 15 C 4.998002 6.210033 5.582133 2.402378 4.470097 16 H 5.609683 7.105927 6.244592 3.245816 5.339633 17 H 4.859865 6.156817 6.037842 2.782626 3.996598 18 H 5.635453 6.367487 5.627043 2.603309 4.932236 19 C 4.003998 5.305781 6.737385 4.403230 2.421830 20 H 4.455593 6.178861 7.342498 4.799971 3.260967 21 H 4.250157 5.358789 7.185625 5.221790 2.675157 22 H 4.618617 5.453017 6.827456 4.313714 2.758389 11 12 13 14 15 11 O 0.000000 12 O 2.267993 0.000000 13 O 3.878887 4.874579 0.000000 14 O 3.570154 3.468644 2.247739 0.000000 15 C 2.685461 1.452786 5.386246 3.875579 0.000000 16 H 3.705094 2.005123 6.326061 4.604365 1.094490 17 H 2.912446 2.072888 4.825287 3.201739 1.094840 18 H 2.468514 2.104003 5.708754 4.549666 1.095595 19 C 4.433405 4.488000 2.682276 1.454591 4.467995 20 H 4.987032 4.564342 3.714351 1.999159 4.408944 21 H 5.219354 5.447860 2.548832 2.101967 5.533731 22 H 4.065280 4.484235 2.831140 2.083585 4.224855 16 17 18 19 20 16 H 0.000000 17 H 1.814703 0.000000 18 H 1.816018 1.804638 0.000000 19 C 5.170101 3.529117 5.070074 0.000000 20 H 4.905643 3.425067 5.155948 1.094965 0.000000 21 H 6.249441 4.615923 6.107358 1.094768 1.816535 22 H 5.033688 3.248936 4.621479 1.094462 1.816591 21 22 21 H 0.000000 22 H 1.801802 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0857104 0.9202219 0.5826094 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0941026630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000289 0.000049 -0.000021 Rot= 1.000000 -0.000007 0.000020 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190639316805 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=9.78D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.65D-05 Max=7.69D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=4.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=4.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.52D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.02D-08 Max=1.65D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027334414 -0.005416186 -0.001123149 2 6 -0.002536534 0.002601460 -0.001501529 3 6 0.001205025 0.011036829 -0.002548462 4 6 0.001423894 -0.003922457 0.007608312 5 1 0.002862473 -0.000407592 -0.000453528 6 1 0.001236206 0.001033526 0.000259741 7 1 0.000389576 0.001547091 -0.001531546 8 1 -0.000814015 -0.001971196 0.001635663 9 6 0.004448108 -0.002493259 0.000113587 10 6 -0.009333436 -0.001882204 -0.000217197 11 8 -0.005345906 -0.001101247 0.002532917 12 8 -0.002273060 -0.000370410 0.001288482 13 8 -0.011264514 0.002649764 -0.004818997 14 8 -0.005072683 -0.002361208 -0.000951302 15 6 -0.001570860 -0.000913632 0.000083383 16 1 -0.000105789 -0.000058452 -0.000026729 17 1 -0.000110295 -0.000026171 -0.000052241 18 1 -0.000115545 -0.000161382 0.000014938 19 6 -0.000405670 0.001624882 -0.000220591 20 1 0.000128149 0.000104204 -0.000007435 21 1 -0.000157929 0.000391700 -0.000076369 22 1 0.000078391 0.000095942 -0.000007945 ------------------------------------------------------------------- Cartesian Forces: Max 0.027334414 RMS 0.004568203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.001960094 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 2.97982 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241857 0.955392 -0.661071 2 6 0 0.385282 1.193684 -0.649207 3 6 0 0.014949 2.444001 0.121587 4 6 0 -1.312656 2.348271 -0.067797 5 1 0 -1.705943 0.818552 -1.653330 6 1 0 0.675632 1.386286 -1.709771 7 1 0 0.676950 3.110314 0.629899 8 1 0 -2.160124 2.969793 0.101436 9 6 0 -1.479727 -0.205616 0.258147 10 6 0 1.541641 0.398331 -0.048075 11 8 0 -1.253316 -0.309219 1.437659 12 8 0 -1.842092 -1.279427 -0.525953 13 8 0 2.409082 0.743236 0.721837 14 8 0 1.594305 -0.837682 -0.651982 15 6 0 -1.778651 -2.584147 0.110138 16 1 0 -2.342509 -3.220592 -0.578963 17 1 0 -0.726479 -2.880308 0.173053 18 1 0 -2.236094 -2.549206 1.105033 19 6 0 2.606312 -1.772988 -0.185588 20 1 0 2.514396 -2.594369 -0.903844 21 1 0 3.596590 -1.307279 -0.216629 22 1 0 2.355957 -2.085718 0.832890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.644538 0.000000 3 C 2.099541 1.514781 0.000000 4 C 1.515618 2.134033 1.344457 0.000000 5 H 1.103938 2.349937 2.958695 2.237996 0.000000 6 H 2.227601 1.116331 2.215656 2.752232 2.448960 7 H 3.161030 2.322639 1.067989 2.241879 4.017895 8 H 2.341462 3.193293 2.237813 1.064487 2.813062 9 C 1.499828 2.501918 3.045189 2.580018 2.180330 10 C 2.904125 1.526799 2.558191 3.456828 3.646948 11 O 2.450314 3.049382 3.304658 3.054860 3.321287 12 O 2.317963 3.330565 4.210917 3.694644 2.385588 13 O 3.909833 2.485646 2.997461 4.129284 4.751896 14 O 3.355445 2.363936 3.723200 4.352239 3.825891 15 C 3.662136 4.419414 5.338483 4.957575 3.833206 16 H 4.319377 5.189568 6.175434 5.686310 4.227785 17 H 3.959036 4.302271 5.375931 5.266844 4.239881 18 H 4.048437 4.894711 5.564753 5.119917 4.385365 19 C 4.741154 3.734844 4.959084 5.688317 5.240790 20 H 5.173894 4.352852 5.716985 6.306741 5.479144 21 H 5.359830 4.093219 5.197561 6.122572 5.890681 22 H 4.942118 4.103006 5.148265 5.824965 5.578091 6 7 8 9 10 6 H 0.000000 7 H 2.906257 0.000000 8 H 3.718801 2.889292 0.000000 9 C 3.324519 3.973015 3.251265 0.000000 10 C 2.118316 2.926122 4.509749 3.096318 0.000000 11 O 4.062252 4.008940 3.655094 1.205506 3.243426 12 O 3.853101 5.191472 4.307044 1.378110 3.806952 13 O 3.054682 2.934585 5.120556 4.029660 1.210033 14 O 2.628481 4.251050 5.400022 3.267646 1.376664 15 C 5.009981 6.223102 5.567032 2.401805 4.465931 16 H 5.622387 7.117503 6.230334 3.245801 5.335266 17 H 4.869781 6.169754 6.023632 2.780036 3.992835 18 H 5.647068 6.382926 5.610020 2.604174 4.928378 19 C 4.003957 5.313576 6.730176 4.398780 2.422201 20 H 4.458272 6.186435 7.336322 4.796809 3.261111 21 H 4.244615 5.362465 7.178737 5.216135 2.675880 22 H 4.619895 5.464341 6.818226 4.310172 2.758570 11 12 13 14 15 11 O 0.000000 12 O 2.267980 0.000000 13 O 3.877270 4.870382 0.000000 14 O 3.571389 3.466964 2.247342 0.000000 15 C 2.685812 1.452904 5.383564 3.873990 0.000000 16 H 3.705294 2.005330 6.323103 4.602401 1.094468 17 H 2.913295 2.072685 4.823171 3.199850 1.094868 18 H 2.468610 2.104208 5.706547 4.548447 1.095578 19 C 4.435570 4.488624 2.682109 1.454812 4.469153 20 H 4.990010 4.566274 3.713966 1.998988 4.411181 21 H 5.220573 5.447542 2.548629 2.102189 5.534472 22 H 4.067990 4.485551 2.831632 2.083880 4.226793 16 17 18 19 20 16 H 0.000000 17 H 1.814628 0.000000 18 H 1.816019 1.804759 0.000000 19 C 5.171183 3.530194 5.071204 0.000000 20 H 4.907875 3.427059 5.157982 1.094991 0.000000 21 H 6.250196 4.616838 6.108140 1.094760 1.816593 22 H 5.035559 3.250871 4.623398 1.094430 1.816610 21 22 21 H 0.000000 22 H 1.801841 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0854083 0.9221535 0.5832795 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.2256562606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000265 0.000051 -0.000020 Rot= 1.000000 -0.000006 0.000017 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.192532981682 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=9.67D-02 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.51D-05 Max=7.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.30D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.96D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=2.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022952216 -0.005030305 -0.000678718 2 6 0.000098240 0.003658624 -0.001467327 3 6 0.001364338 0.010172552 -0.002725723 4 6 0.001633970 -0.004548100 0.006949361 5 1 0.002388748 -0.000391402 -0.000344892 6 1 0.001089586 0.000921165 0.000182009 7 1 0.000269878 0.001480527 -0.001393407 8 1 -0.000668723 -0.001866373 0.001484467 9 6 0.004842877 -0.002499673 0.000004689 10 6 -0.008072610 -0.001640581 -0.000477602 11 8 -0.005342589 -0.001089771 0.002419772 12 8 -0.002136121 -0.000469799 0.001185443 13 8 -0.010590640 0.002496896 -0.003982963 14 8 -0.005295328 -0.002365987 -0.000864265 15 6 -0.001666450 -0.000915466 0.000076961 16 1 -0.000122229 -0.000052430 -0.000026910 17 1 -0.000125065 -0.000046401 -0.000044927 18 1 -0.000129077 -0.000148024 0.000011933 19 6 -0.000527384 0.001710933 -0.000222458 20 1 0.000133903 0.000107366 -0.000002939 21 1 -0.000174065 0.000412241 -0.000077181 22 1 0.000076526 0.000104009 -0.000005322 ------------------------------------------------------------------- Cartesian Forces: Max 0.022952216 RMS 0.004057055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000617 at pt 33 Maximum DWI gradient std dev = 0.002049861 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17516 NET REACTION COORDINATE UP TO THIS POINT = 3.15498 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224945 0.951509 -0.661471 2 6 0 0.386183 1.196997 -0.650421 3 6 0 0.016117 2.451844 0.119309 4 6 0 -1.311261 2.344383 -0.062445 5 1 0 -1.685122 0.814920 -1.656182 6 1 0 0.685537 1.394750 -1.708567 7 1 0 0.679134 3.124348 0.617243 8 1 0 -2.166249 2.952719 0.115136 9 6 0 -1.475714 -0.207642 0.258120 10 6 0 1.535665 0.397121 -0.048570 11 8 0 -1.256530 -0.309881 1.439097 12 8 0 -1.843328 -1.279749 -0.525267 13 8 0 2.402919 0.744685 0.719708 14 8 0 1.591039 -0.839104 -0.652466 15 6 0 -1.780037 -2.584891 0.110196 16 1 0 -2.343773 -3.221068 -0.579220 17 1 0 -0.727760 -2.880871 0.172663 18 1 0 -2.237406 -2.550558 1.105132 19 6 0 2.605835 -1.771578 -0.185769 20 1 0 2.515703 -2.593331 -0.903855 21 1 0 3.594855 -1.303230 -0.217373 22 1 0 2.356677 -2.084687 0.832855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.629761 0.000000 3 C 2.097822 1.517918 0.000000 4 C 1.518678 2.131555 1.344066 0.000000 5 H 1.104476 2.334061 2.953997 2.240318 0.000000 6 H 2.223244 1.117314 2.215108 2.756578 2.441100 7 H 3.159408 2.325398 1.067610 2.243210 4.011436 8 H 2.343931 3.191167 2.239110 1.064242 2.817664 9 C 1.500721 2.503022 3.052490 2.577332 2.180376 10 C 2.881660 1.524249 2.561073 3.449205 3.623871 11 O 2.450406 3.055368 3.314905 3.050040 3.321087 12 O 2.319367 3.334765 4.218744 3.692105 2.385716 13 O 3.887394 2.479730 2.995278 4.118972 4.728833 14 O 3.337086 2.365880 3.729122 4.348110 3.804796 15 C 3.661928 4.424220 5.347424 4.954523 3.832469 16 H 4.320757 5.193942 6.183765 5.683959 4.228815 17 H 3.953493 4.306663 5.384612 5.262987 4.233213 18 H 4.050980 4.899934 5.574427 5.116780 4.388202 19 C 4.724021 3.735665 4.963568 5.683308 5.221532 20 H 5.159176 4.354960 5.722638 6.303543 5.461603 21 H 5.339621 4.090751 5.198202 6.115477 5.868125 22 H 4.927425 4.105168 5.154365 5.819965 5.562298 6 7 8 9 10 6 H 0.000000 7 H 2.898438 0.000000 8 H 3.726371 2.894438 0.000000 9 C 3.332645 3.984281 3.238080 0.000000 10 C 2.115082 2.935084 4.501338 3.086779 0.000000 11 O 4.072490 4.026930 3.636622 1.205488 3.241814 12 O 3.866303 5.202328 4.292806 1.377770 3.802201 13 O 3.044422 2.940192 5.110598 4.020421 1.209620 14 O 2.631612 4.260596 5.392990 3.260810 1.376956 15 C 5.022399 6.236988 5.551063 2.401209 4.462228 16 H 5.635416 7.129782 6.215247 3.245828 5.331315 17 H 4.880303 6.183822 6.008605 2.777209 3.989645 18 H 5.659147 6.399125 5.592067 2.605160 4.925029 19 C 4.004009 5.322321 6.721778 4.393401 2.422260 20 H 4.461150 6.195045 7.329235 4.793028 3.261103 21 H 4.238737 5.366699 7.170354 5.209326 2.675809 22 H 4.621473 5.476740 6.807895 4.305908 2.758684 11 12 13 14 15 11 O 0.000000 12 O 2.267973 0.000000 13 O 3.875718 4.866098 0.000000 14 O 3.572584 3.464856 2.247309 0.000000 15 C 2.686206 1.453001 5.380957 3.872154 0.000000 16 H 3.705497 2.005511 6.320245 4.600202 1.094447 17 H 2.914351 2.072484 4.821313 3.197886 1.094895 18 H 2.468660 2.104389 5.704366 4.547001 1.095565 19 C 4.437860 4.489121 2.681910 1.455035 4.470452 20 H 4.993326 4.568368 3.713627 1.998878 4.413814 21 H 5.221740 5.446943 2.548095 2.102380 5.535289 22 H 4.070961 4.486922 2.832011 2.084192 4.229048 16 17 18 19 20 16 H 0.000000 17 H 1.814541 0.000000 18 H 1.816023 1.804893 0.000000 19 C 5.172469 3.531551 5.072496 0.000000 20 H 4.910596 3.429522 5.160417 1.095011 0.000000 21 H 6.251107 4.618017 6.109019 1.094765 1.816642 22 H 5.037812 3.253231 4.625664 1.094400 1.816637 21 22 21 H 0.000000 22 H 1.801870 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0851659 0.9239950 0.5839376 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.3504511454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000237 0.000057 -0.000020 Rot= 1.000000 -0.000006 0.000014 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194207144809 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.42D-05 Max=6.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.27D-05 Max=2.04D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.98D-07 Max=4.94D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.91D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.25D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018887064 -0.004565885 -0.000318030 2 6 0.002075724 0.004483441 -0.001570837 3 6 0.001458535 0.009230291 -0.002881265 4 6 0.001798540 -0.004964440 0.006306701 5 1 0.001942909 -0.000364086 -0.000246823 6 1 0.000956437 0.000830063 0.000105419 7 1 0.000157881 0.001399292 -0.001257197 8 1 -0.000524429 -0.001732687 0.001345439 9 6 0.005050864 -0.002494214 -0.000050992 10 6 -0.006704745 -0.001340677 -0.000736315 11 8 -0.005230037 -0.001089836 0.002286829 12 8 -0.001929694 -0.000585089 0.001072666 13 8 -0.009696188 0.002261103 -0.003045864 14 8 -0.005439485 -0.002302498 -0.000721265 15 6 -0.001755559 -0.000924346 0.000068835 16 1 -0.000139665 -0.000046546 -0.000026393 17 1 -0.000140304 -0.000070455 -0.000035983 18 1 -0.000142686 -0.000132901 0.000008507 19 6 -0.000646569 0.001765599 -0.000224813 20 1 0.000136512 0.000109027 0.000001227 21 1 -0.000187882 0.000424804 -0.000076818 22 1 0.000072778 0.000110039 -0.000003027 ------------------------------------------------------------------- Cartesian Forces: Max 0.018887064 RMS 0.003592453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000405 at pt 33 Maximum DWI gradient std dev = 0.002069511 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 3.33013 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209283 0.947557 -0.661636 2 6 0 0.388689 1.201367 -0.651949 3 6 0 0.017502 2.459845 0.116605 4 6 0 -1.309567 2.339710 -0.056953 5 1 0 -1.666156 0.811160 -1.658412 6 1 0 0.695340 1.403418 -1.707974 7 1 0 0.680494 3.139278 0.604363 8 1 0 -2.171688 2.934964 0.129224 9 6 0 -1.471068 -0.209920 0.258054 10 6 0 1.530159 0.396057 -0.049361 11 8 0 -1.260054 -0.310637 1.440630 12 8 0 -1.844564 -1.280197 -0.524570 13 8 0 2.396614 0.746134 0.717954 14 8 0 1.587272 -0.840640 -0.652896 15 6 0 -1.781686 -2.585746 0.110255 16 1 0 -2.345398 -3.221545 -0.579502 17 1 0 -0.729378 -2.881788 0.172325 18 1 0 -2.239039 -2.551921 1.105205 19 6 0 2.605188 -1.769947 -0.185976 20 1 0 2.517184 -2.592145 -0.903830 21 1 0 3.592763 -1.298559 -0.218204 22 1 0 2.357440 -2.083468 0.832837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.618031 0.000000 3 C 2.097063 1.520599 0.000000 4 C 1.521114 2.129299 1.343751 0.000000 5 H 1.104944 2.321124 2.950178 2.242385 0.000000 6 H 2.220410 1.118056 2.214631 2.760826 2.435136 7 H 3.158742 2.327868 1.067284 2.244324 4.005877 8 H 2.345521 3.189219 2.240189 1.064069 2.821657 9 C 1.501370 2.505700 3.059983 2.574087 2.180253 10 C 2.860694 1.521377 2.564156 3.441204 3.602468 11 O 2.450541 3.063233 3.325773 3.044593 3.320754 12 O 2.320615 3.340928 4.226855 3.688985 2.385623 13 O 3.866048 2.472980 2.993092 4.108009 4.707169 14 O 3.319404 2.367783 3.734905 4.342977 3.784746 15 C 3.661651 4.430994 5.356781 4.950856 3.831513 16 H 4.321911 5.200252 6.192419 5.680982 4.229435 17 H 3.948377 4.312963 5.393884 5.258634 4.226939 18 H 4.053205 4.907108 5.584542 5.112982 4.390454 19 C 4.707575 3.736135 4.967778 5.677256 5.203321 20 H 5.145358 4.357140 5.728203 6.299557 5.445385 21 H 5.319897 4.087035 5.198095 6.107032 5.846481 22 H 4.913458 4.107397 5.160426 5.814049 5.547478 6 7 8 9 10 6 H 0.000000 7 H 2.891424 0.000000 8 H 3.733735 2.898697 0.000000 9 C 3.340875 3.995782 3.224555 0.000000 10 C 2.112509 2.945258 4.492394 3.077186 0.000000 11 O 4.083535 4.045613 3.617290 1.205470 3.241108 12 O 3.879863 5.213652 4.278088 1.377495 3.797947 13 O 3.035042 2.947050 5.099701 4.010550 1.209161 14 O 2.635248 4.271147 5.384857 3.252858 1.377293 15 C 5.035379 6.251590 5.534500 2.400600 4.459254 16 H 5.648877 7.142662 6.199602 3.245896 5.328042 17 H 4.891659 6.199003 5.993056 2.774227 3.987345 18 H 5.671795 6.415938 5.573417 2.606226 4.922443 19 C 4.004278 5.331939 6.712233 4.387107 2.421968 20 H 4.464335 6.204618 7.321315 4.788646 3.260934 21 H 4.232630 5.371436 7.160469 5.201379 2.674803 22 H 4.623491 5.490120 6.796523 4.300934 2.758752 11 12 13 14 15 11 O 0.000000 12 O 2.267975 0.000000 13 O 3.874306 4.861838 0.000000 14 O 3.573657 3.462250 2.247691 0.000000 15 C 2.686656 1.453071 5.378560 3.870100 0.000000 16 H 3.705711 2.005663 6.317637 4.597824 1.094430 17 H 2.915653 2.072293 4.819892 3.195957 1.094918 18 H 2.468659 2.104533 5.702316 4.545334 1.095555 19 C 4.440217 4.489409 2.681652 1.455258 4.471906 20 H 4.996930 4.570546 3.713331 1.998868 4.416865 21 H 5.222792 5.445982 2.547143 2.102531 5.536193 22 H 4.074139 4.488278 2.832204 2.084510 4.231640 16 17 18 19 20 16 H 0.000000 17 H 1.814441 0.000000 18 H 1.816025 1.805036 0.000000 19 C 5.174002 3.533256 5.073969 0.000000 20 H 4.913862 3.432517 5.163284 1.095020 0.000000 21 H 6.252212 4.619527 6.110012 1.094783 1.816677 22 H 5.040497 3.256077 4.628310 1.094374 1.816668 21 22 21 H 0.000000 22 H 1.801886 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0849804 0.9256967 0.5845709 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.4645100441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000203 0.000066 -0.000018 Rot= 1.000000 -0.000006 0.000010 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195685271902 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=6.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.26D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.31D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=4.86D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.44D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.87D-08 Max=1.60D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015374795 -0.004055686 -0.000046952 2 6 0.003317473 0.005004715 -0.001787122 3 6 0.001484120 0.008254495 -0.003000031 4 6 0.001902223 -0.005136591 0.005709712 5 1 0.001546475 -0.000327016 -0.000162366 6 1 0.000831829 0.000752453 0.000034147 7 1 0.000063698 0.001301134 -0.001128856 8 1 -0.000391049 -0.001579003 0.001221360 9 6 0.005066914 -0.002465676 -0.000061654 10 6 -0.005335656 -0.000976167 -0.000977435 11 8 -0.005011767 -0.001102573 0.002132460 12 8 -0.001656638 -0.000705144 0.000955022 13 8 -0.008641101 0.001944216 -0.002080541 14 8 -0.005488142 -0.002149665 -0.000522833 15 6 -0.001837552 -0.000942034 0.000061152 16 1 -0.000157603 -0.000040771 -0.000025417 17 1 -0.000155556 -0.000097257 -0.000025938 18 1 -0.000155891 -0.000117119 0.000004958 19 6 -0.000758947 0.001786954 -0.000227035 20 1 0.000133729 0.000110063 0.000004054 21 1 -0.000198172 0.000427246 -0.000075282 22 1 0.000066819 0.000113427 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.015374795 RMS 0.003182199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 33 Maximum DWI gradient std dev = 0.002078776 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 3.50529 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194877 0.943616 -0.661584 2 6 0 0.392469 1.206680 -0.653941 3 6 0 0.019071 2.467891 0.113445 4 6 0 -1.307586 2.334371 -0.051328 5 1 0 -1.649215 0.807403 -1.659984 6 1 0 0.704915 1.412299 -1.708103 7 1 0 0.681042 3.154874 0.591308 8 1 0 -2.176319 2.916835 0.143734 9 6 0 -1.465886 -0.212448 0.257979 10 6 0 1.525302 0.395264 -0.050490 11 8 0 -1.263835 -0.311506 1.442242 12 8 0 -1.845726 -1.280794 -0.523874 13 8 0 2.390335 0.747501 0.716704 14 8 0 1.583014 -0.842221 -0.653209 15 6 0 -1.783633 -2.586736 0.110314 16 1 0 -2.347458 -3.222012 -0.579809 17 1 0 -0.731395 -2.883166 0.172070 18 1 0 -2.241046 -2.553269 1.105244 19 6 0 2.604343 -1.768095 -0.186212 20 1 0 2.518781 -2.590792 -0.903782 21 1 0 3.590301 -1.293311 -0.219120 22 1 0 2.358214 -2.082066 0.832834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.609015 0.000000 3 C 2.097083 1.522812 0.000000 4 C 1.522930 2.127208 1.343501 0.000000 5 H 1.105341 2.310848 2.947109 2.244130 0.000000 6 H 2.219027 1.118553 2.214203 2.765010 2.431079 7 H 3.158872 2.330102 1.067007 2.245182 4.001129 8 H 2.346350 3.187410 2.241028 1.063960 2.825056 9 C 1.501841 2.509782 3.067606 2.570412 2.179974 10 C 2.841391 1.518506 2.567369 3.432985 3.583000 11 O 2.450749 3.072818 3.337154 3.038640 3.320283 12 O 2.321759 3.348725 4.235125 3.685419 2.385357 13 O 3.846023 2.465965 2.991079 4.096663 4.687238 14 O 3.302418 2.369682 3.740389 4.336884 3.765921 15 C 3.661399 4.439539 5.366470 4.946721 3.830431 16 H 4.322914 5.208264 6.201295 5.677502 4.229717 17 H 3.943863 4.321135 5.403744 5.254008 4.221269 18 H 4.055163 4.916029 5.594983 5.108623 4.392136 19 C 4.691848 3.736368 4.971620 5.670239 5.186324 20 H 5.132442 4.359406 5.733548 6.294839 5.430632 21 H 5.300712 4.082298 5.197203 6.097338 5.825944 22 H 4.900255 4.109806 5.166354 5.807301 5.533775 6 7 8 9 10 6 H 0.000000 7 H 2.885208 0.000000 8 H 3.740914 2.901981 0.000000 9 C 3.349278 4.007401 3.210947 0.000000 10 C 2.110705 2.956370 4.483083 3.067845 0.000000 11 O 4.095382 4.064778 3.597351 1.205452 3.241458 12 O 3.893702 5.225259 4.263224 1.377293 3.794349 13 O 3.026927 2.955140 5.088087 4.000297 1.208694 14 O 2.639454 4.282422 5.375705 3.243866 1.377668 15 C 5.048940 6.266742 5.517664 2.400002 4.457267 16 H 5.662762 7.155976 6.183708 3.246003 5.325705 17 H 4.903984 6.215196 5.977342 2.771208 3.986266 18 H 5.685010 6.433165 5.554343 2.607330 4.920867 19 C 4.004858 5.342214 6.701654 4.379967 2.421337 20 H 4.467861 6.214922 7.312675 4.783700 3.260620 21 H 4.226446 5.376516 7.149188 5.192391 2.672816 22 H 4.626050 5.504251 6.784236 4.295308 2.758834 11 12 13 14 15 11 O 0.000000 12 O 2.267978 0.000000 13 O 3.873095 4.857698 0.000000 14 O 3.574510 3.459094 2.248476 0.000000 15 C 2.687171 1.453112 5.376510 3.867895 0.000000 16 H 3.705937 2.005790 6.315431 4.595368 1.094415 17 H 2.917235 2.072117 4.819084 3.194219 1.094938 18 H 2.468604 2.104637 5.700503 4.543487 1.095551 19 C 4.442557 4.489387 2.681283 1.455488 4.473527 20 H 5.000716 4.572674 3.713041 1.998987 4.420315 21 H 5.223667 5.444577 2.545701 2.102646 5.537206 22 H 4.077438 4.489522 2.832131 2.084820 4.234576 16 17 18 19 20 16 H 0.000000 17 H 1.814331 0.000000 18 H 1.816025 1.805185 0.000000 19 C 5.175822 3.535378 5.075643 0.000000 20 H 4.917691 3.436072 5.166580 1.095015 0.000000 21 H 6.253557 4.621443 6.111141 1.094814 1.816694 22 H 5.043649 3.259457 4.631353 1.094354 1.816706 21 22 21 H 0.000000 22 H 1.801882 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0848503 0.9272184 0.5851703 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5651497132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000164 0.000076 -0.000016 Rot= 1.000000 -0.000006 0.000005 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196991573013 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=6.19D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=2.07D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.74D-07 Max=4.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.42D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012497657 -0.003540406 0.000144409 2 6 0.003905188 0.005202257 -0.002062724 3 6 0.001447988 0.007287220 -0.003073748 4 6 0.001941890 -0.005069113 0.005174558 5 1 0.001211756 -0.000283747 -0.000093456 6 1 0.000712456 0.000679337 -0.000029572 7 1 -0.000005884 0.001186904 -0.001012590 8 1 -0.000275509 -0.001416271 0.001112383 9 6 0.004912301 -0.002405511 -0.000041639 10 6 -0.004067610 -0.000556645 -0.001181884 11 8 -0.004702162 -0.001125863 0.001956669 12 8 -0.001327119 -0.000818148 0.000835932 13 8 -0.007508592 0.001563636 -0.001168277 14 8 -0.005431424 -0.001898106 -0.000280587 15 6 -0.001911918 -0.000966512 0.000055735 16 1 -0.000175472 -0.000034780 -0.000024319 17 1 -0.000170371 -0.000125286 -0.000015426 18 1 -0.000168249 -0.000101522 0.000001554 19 6 -0.000862828 0.001778563 -0.000228230 20 1 0.000123561 0.000111520 0.000004634 21 1 -0.000204090 0.000418516 -0.000072713 22 1 0.000058430 0.000113955 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.012497657 RMS 0.002821186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.002159763 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17518 NET REACTION COORDINATE UP TO THIS POINT = 3.68046 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181616 0.939746 -0.661339 2 6 0 0.397137 1.212741 -0.656522 3 6 0 0.020784 2.475875 0.109814 4 6 0 -1.305345 2.328537 -0.045558 5 1 0 -1.634287 0.803775 -1.660904 6 1 0 0.714096 1.421303 -1.709046 7 1 0 0.680897 3.170839 0.578080 8 1 0 -2.180092 2.898605 0.158719 9 6 0 -1.460291 -0.215214 0.257920 10 6 0 1.521199 0.394879 -0.051973 11 8 0 -1.267804 -0.312513 1.443905 12 8 0 -1.846730 -1.281562 -0.523192 13 8 0 2.384237 0.748694 0.716043 14 8 0 1.578296 -0.843744 -0.653339 15 6 0 -1.785918 -2.587886 0.110377 16 1 0 -2.350035 -3.222454 -0.580141 17 1 0 -0.733877 -2.885116 0.171929 18 1 0 -2.243479 -2.554579 1.105243 19 6 0 2.603271 -1.766026 -0.186479 20 1 0 2.520385 -2.589238 -0.903741 21 1 0 3.587475 -1.287572 -0.220113 22 1 0 2.358955 -2.080493 0.832835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.602189 0.000000 3 C 2.097650 1.524605 0.000000 4 C 1.524216 2.125259 1.343305 0.000000 5 H 1.105680 2.302764 2.944592 2.245538 0.000000 6 H 2.218854 1.118824 2.213833 2.769190 2.428696 7 H 3.159571 2.332147 1.066769 2.245786 3.997014 8 H 2.346610 3.185728 2.241640 1.063902 2.827939 9 C 1.502208 2.515015 3.075302 2.566471 2.179564 10 C 2.823724 1.515881 2.570597 3.424680 3.565522 11 O 2.451047 3.083865 3.348935 3.032335 3.319676 12 O 2.322859 3.357718 4.243424 3.681583 2.384985 13 O 3.827400 2.459236 2.989411 4.085212 4.669202 14 O 3.286033 2.371556 3.745413 4.329914 3.748359 15 C 3.661272 4.449565 5.376416 4.942315 3.829333 16 H 4.323852 5.217637 6.210296 5.673681 4.229759 17 H 3.940098 4.331046 5.414204 5.249386 4.216389 18 H 4.056929 4.926396 5.605644 5.103848 4.393316 19 C 4.676758 3.736445 4.975013 5.662383 5.170561 20 H 5.120284 4.361691 5.738526 6.289452 5.417300 21 H 5.282032 4.076798 5.195544 6.086576 5.806584 22 H 4.887744 4.112457 5.172068 5.799846 5.521206 6 7 8 9 10 6 H 0.000000 7 H 2.879744 0.000000 8 H 3.747972 2.904347 0.000000 9 C 3.357842 4.019023 3.197471 0.000000 10 C 2.109704 2.968002 4.473544 3.059008 0.000000 11 O 4.107937 4.084217 3.577046 1.205437 3.242930 12 O 3.907629 5.236944 4.248521 1.377161 3.791497 13 O 3.020402 2.964319 5.076005 3.989911 1.208250 14 O 2.644200 4.294019 5.365640 3.233953 1.378073 15 C 5.063000 6.282264 5.500845 2.399453 4.456486 16 H 5.676953 7.169534 6.167832 3.246149 5.324519 17 H 4.917310 6.232266 5.961807 2.768294 3.986711 18 H 5.698694 6.450604 5.535083 2.608442 4.920494 19 C 4.005778 5.352823 6.690180 4.372076 2.420429 20 H 4.471648 6.225593 7.303406 4.778204 3.260189 21 H 4.220335 5.381705 7.136696 5.182510 2.669908 22 H 4.629178 5.518810 6.771174 4.289106 2.759019 11 12 13 14 15 11 O 0.000000 12 O 2.267969 0.000000 13 O 3.872124 4.853733 0.000000 14 O 3.575041 3.455347 2.249579 0.000000 15 C 2.687761 1.453130 5.374922 3.865647 0.000000 16 H 3.706175 2.005895 6.313749 4.592973 1.094404 17 H 2.919124 2.071960 4.819052 3.192868 1.094954 18 H 2.468500 2.104705 5.699021 4.541534 1.095550 19 C 4.444780 4.488941 2.680735 1.455725 4.475327 20 H 5.004527 4.574553 3.712685 1.999246 4.424103 21 H 5.224311 5.442654 2.543728 2.102729 5.538356 22 H 4.080752 4.490533 2.831709 2.085111 4.237848 16 17 18 19 20 16 H 0.000000 17 H 1.814214 0.000000 18 H 1.816020 1.805334 0.000000 19 C 5.177971 3.537990 5.077534 0.000000 20 H 4.922060 3.440179 5.170264 1.094995 0.000000 21 H 6.255190 4.623843 6.112439 1.094855 1.816690 22 H 5.047292 3.263406 4.634799 1.094340 1.816749 21 22 21 H 0.000000 22 H 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0847805 0.9285354 0.5857323 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6516031385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000122 0.000085 -0.000015 Rot= 1.000000 -0.000007 -0.000001 -0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198147037261 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=5.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=2.09D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=4.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.39D-07 Max=1.02D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.81D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010204305 -0.003052918 0.000276148 2 6 0.004013723 0.005111634 -0.002333988 3 6 0.001367137 0.006359539 -0.003103148 4 6 0.001926636 -0.004805243 0.004700955 5 1 0.000940260 -0.000238620 -0.000040066 6 1 0.000597929 0.000603884 -0.000084598 7 1 -0.000049438 0.001061100 -0.000910178 8 1 -0.000180024 -0.001254316 0.001016409 9 6 0.004626014 -0.002311691 -0.000006232 10 6 -0.002971271 -0.000111168 -0.001330131 11 8 -0.004322180 -0.001155158 0.001762646 12 8 -0.000956690 -0.000915469 0.000716542 13 8 -0.006381078 0.001151748 -0.000375521 14 8 -0.005269165 -0.001555718 -0.000017131 15 6 -0.001977960 -0.000992278 0.000053369 16 1 -0.000192708 -0.000028145 -0.000023364 17 1 -0.000184390 -0.000152934 -0.000004989 18 1 -0.000179430 -0.000086425 -0.000001547 19 6 -0.000958954 0.001747269 -0.000227439 20 1 0.000105090 0.000114042 0.000002577 21 1 -0.000205367 0.000398984 -0.000069330 22 1 0.000047562 0.000111882 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.010204305 RMS 0.002500728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 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 27 Maximum DWI gradient std dev = 0.002341051 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 3.85566 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169339 0.935984 -0.660915 2 6 0 0.402349 1.219320 -0.659770 3 6 0 0.022607 2.483715 0.105697 4 6 0 -1.302873 2.322386 -0.039628 5 1 0 -1.621229 0.800374 -1.661208 6 1 0 0.722711 1.430247 -1.710873 7 1 0 0.680254 3.186877 0.564635 8 1 0 -2.183009 2.880483 0.174235 9 6 0 -1.454407 -0.218194 0.257897 10 6 0 1.517880 0.395028 -0.053800 11 8 0 -1.271887 -0.313682 1.445591 12 8 0 -1.847484 -1.282518 -0.522540 13 8 0 2.378433 0.749635 0.716008 14 8 0 1.573172 -0.845089 -0.653225 15 6 0 -1.788583 -2.589217 0.110447 16 1 0 -2.353213 -3.222842 -0.580504 17 1 0 -0.736893 -2.887746 0.171931 18 1 0 -2.246398 -2.555826 1.105196 19 6 0 2.601935 -1.763739 -0.186778 20 1 0 2.521844 -2.587436 -0.903748 21 1 0 3.584300 -1.281466 -0.221178 22 1 0 2.359600 -2.078765 0.832827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597023 0.000000 3 C 2.098547 1.526053 0.000000 4 C 1.525104 2.123467 1.343147 0.000000 5 H 1.105975 2.296358 2.942411 2.246640 0.000000 6 H 2.219586 1.118901 2.213564 2.773439 2.427604 7 H 3.160615 2.334026 1.066565 2.246168 3.993319 8 H 2.346504 3.184196 2.242067 1.063884 2.830424 9 C 1.502532 2.521131 3.083025 2.562426 2.179053 10 C 2.807555 1.513626 2.573692 3.416366 3.549939 11 O 2.451438 3.096079 3.361021 3.025837 3.318940 12 O 2.323958 3.367458 4.251639 3.677654 2.384575 13 O 3.810161 2.453218 2.988215 4.073886 4.653066 14 O 3.270114 2.373321 3.749819 4.322156 3.731993 15 C 3.661352 4.460759 5.386563 4.937842 3.828328 16 H 4.324795 5.228021 6.219339 5.669684 4.229656 17 H 3.937201 4.342532 5.425294 5.245052 4.212443 18 H 4.058564 4.937883 5.616436 5.098805 4.394077 19 C 4.662168 3.736381 4.977885 5.653812 5.155942 20 H 5.108648 4.363849 5.742973 6.283432 5.405188 21 H 5.263795 4.070763 5.193177 6.074963 5.788375 22 H 4.875796 4.115342 5.177497 5.791806 5.509687 6 7 8 9 10 6 H 0.000000 7 H 2.874976 0.000000 8 H 3.755000 2.905953 0.000000 9 C 3.366490 4.030555 3.184282 0.000000 10 C 2.109470 2.979681 4.463862 3.050850 0.000000 11 O 4.121040 4.103760 3.556568 1.205424 3.245495 12 O 3.921369 5.248514 4.234224 1.377091 3.789400 13 O 3.015692 2.974370 5.063673 3.979600 1.207850 14 O 2.649350 4.305488 5.354761 3.223255 1.378498 15 C 5.077391 6.297992 5.484273 2.398993 4.457061 16 H 5.691246 7.183158 6.152168 3.246333 5.324637 17 H 4.931578 6.250085 5.946740 2.765633 3.988930 18 H 5.712673 6.468086 5.515810 2.609539 4.921443 19 C 4.006981 5.363401 6.677935 4.363526 2.419325 20 H 4.475501 6.236208 7.293547 4.772138 3.259670 21 H 4.214413 5.386750 7.123203 5.171908 2.666223 22 H 4.632816 5.533454 6.757454 4.282397 2.759394 11 12 13 14 15 11 O 0.000000 12 O 2.267927 0.000000 13 O 3.871404 4.849951 0.000000 14 O 3.575161 3.450987 2.250864 0.000000 15 C 2.688427 1.453136 5.373886 3.863492 0.000000 16 H 3.706418 2.005985 6.312684 4.590806 1.094395 17 H 2.921340 2.071825 4.819939 3.192136 1.094966 18 H 2.468350 2.104750 5.697947 4.539579 1.095552 19 C 4.446772 4.487944 2.679929 1.455969 4.477321 20 H 5.008167 4.575932 3.712172 1.999629 4.428134 21 H 5.224679 5.440138 2.541221 2.102790 5.539681 22 H 4.083956 4.491168 2.830874 2.085372 4.241440 16 17 18 19 20 16 H 0.000000 17 H 1.814094 0.000000 18 H 1.816013 1.805480 0.000000 19 C 5.180491 3.541163 5.079658 0.000000 20 H 4.926906 3.444799 5.174261 1.094960 0.000000 21 H 6.257166 4.626812 6.113943 1.094903 1.816666 22 H 5.051438 3.267951 4.638640 1.094331 1.816800 21 22 21 H 0.000000 22 H 1.801806 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0847858 0.9296370 0.5862593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7249055849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000078 0.000091 -0.000015 Rot= 1.000000 -0.000007 -0.000006 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199168934870 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=5.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=2.12D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.38D-07 Max=9.93D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.80D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008378863 -0.002610939 0.000369479 2 6 0.003824515 0.004803637 -0.002547155 3 6 0.001263108 0.005491545 -0.003094676 4 6 0.001872933 -0.004408908 0.004277172 5 1 0.000725395 -0.000195260 -0.000000388 6 1 0.000490254 0.000523394 -0.000129938 7 1 -0.000070291 0.000930696 -0.000821382 8 1 -0.000102979 -0.001099772 0.000930175 9 6 0.004252371 -0.002189049 0.000032767 10 6 -0.002076845 0.000318856 -0.001406311 11 8 -0.003894356 -0.001185359 0.001557207 12 8 -0.000563436 -0.000993166 0.000596042 13 8 -0.005321316 0.000749703 0.000260170 14 8 -0.005010657 -0.001146725 0.000238075 15 6 -0.002034593 -0.001012254 0.000053724 16 1 -0.000208779 -0.000020584 -0.000022611 17 1 -0.000197369 -0.000178780 0.000005016 18 1 -0.000189219 -0.000071649 -0.000004309 19 6 -0.001048642 0.001699135 -0.000223928 20 1 0.000078990 0.000117404 -0.000001734 21 1 -0.000202293 0.000370227 -0.000065339 22 1 0.000034347 0.000107848 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.008378863 RMS 0.002214172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 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 26 Maximum DWI gradient std dev = 0.002605131 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 4.03086 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157909 0.932347 -0.660313 2 6 0 0.407834 1.226188 -0.663702 3 6 0 0.024520 2.491341 0.101074 4 6 0 -1.300186 2.316079 -0.033524 5 1 0 -1.609854 0.797264 -1.660944 6 1 0 0.730610 1.438885 -1.713623 7 1 0 0.679332 3.202726 0.550893 8 1 0 -2.185084 2.862626 0.190325 9 6 0 -1.448348 -0.221364 0.257921 10 6 0 1.515309 0.395805 -0.055923 11 8 0 -1.276009 -0.315038 1.447269 12 8 0 -1.847890 -1.283676 -0.521940 13 8 0 2.373001 0.750272 0.716590 14 8 0 1.567711 -0.846128 -0.652828 15 6 0 -1.791676 -2.590745 0.110528 16 1 0 -2.357085 -3.223140 -0.580904 17 1 0 -0.740523 -2.891162 0.172108 18 1 0 -2.249863 -2.556975 1.105097 19 6 0 2.600293 -1.761234 -0.187109 20 1 0 2.522973 -2.585337 -0.903846 21 1 0 3.580800 -1.275133 -0.222307 22 1 0 2.360074 -2.076895 0.832796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.593081 0.000000 3 C 2.099597 1.527227 0.000000 4 C 1.525719 2.121867 1.343011 0.000000 5 H 1.106239 2.291186 2.940371 2.247485 0.000000 6 H 2.220934 1.118820 2.213448 2.777829 2.427391 7 H 3.161818 2.335734 1.066389 2.246370 3.989842 8 H 2.346199 3.182847 2.242358 1.063892 2.832632 9 C 1.502849 2.527886 3.090745 2.558419 2.178469 10 C 2.792716 1.511765 2.576504 3.408074 3.536087 11 O 2.451901 3.109165 3.373334 3.019290 3.318081 12 O 2.325076 3.377544 4.259673 3.673794 2.384177 13 O 3.794251 2.448180 2.987565 4.062847 4.638752 14 O 3.254541 2.374853 3.753466 4.313690 3.716714 15 C 3.661699 4.472835 5.396875 4.933481 3.827504 16 H 4.325784 5.239099 6.228357 5.665652 4.229479 17 H 3.935271 4.355442 5.437065 5.241266 4.209550 18 H 4.060099 4.950184 5.627288 5.093623 4.394487 19 C 4.647944 3.736135 4.980165 5.644626 5.142319 20 H 5.097285 4.365685 5.746720 6.276774 5.394020 21 H 5.245968 4.064376 5.190186 6.062711 5.771256 22 H 4.864270 4.118386 5.182567 5.783272 5.499078 6 7 8 9 10 6 H 0.000000 7 H 2.870853 0.000000 8 H 3.762091 2.906984 0.000000 9 C 3.375096 4.041936 3.171489 0.000000 10 C 2.109914 2.990968 4.454072 3.043462 0.000000 11 O 4.134490 4.123289 3.536083 1.205416 3.249052 12 O 3.934604 5.259812 4.220526 1.377070 3.787999 13 O 3.012901 2.985046 5.051251 3.969530 1.207502 14 O 2.654677 4.316408 5.343149 3.211917 1.378926 15 C 5.091894 6.313803 5.468126 2.398660 4.459074 16 H 5.705384 7.196704 6.136851 3.246551 5.326144 17 H 4.946668 6.268567 5.932383 2.763368 3.993110 18 H 5.726718 6.485482 5.496643 2.610596 4.923758 19 C 4.008331 5.373605 6.665011 4.354394 2.418101 20 H 4.479137 6.246355 7.283085 4.765445 3.259075 21 H 4.208741 5.391436 7.108920 5.160754 2.661949 22 H 4.636821 5.547861 6.743152 4.275226 2.760017 11 12 13 14 15 11 O 0.000000 12 O 2.267839 0.000000 13 O 3.870924 4.846321 0.000000 14 O 3.574802 3.446000 2.252175 0.000000 15 C 2.689169 1.453137 5.373476 3.861591 0.000000 16 H 3.706653 2.006061 6.312307 4.589051 1.094390 17 H 2.923901 2.071709 4.821881 3.192276 1.094973 18 H 2.468148 2.104786 5.697341 4.537749 1.095555 19 C 4.448414 4.486257 2.678805 1.456206 4.479516 20 H 5.011414 4.576530 3.711414 2.000096 4.432289 21 H 5.224735 5.436960 2.538223 2.102836 5.541220 22 H 4.086908 4.491266 2.829584 2.085594 4.245320 16 17 18 19 20 16 H 0.000000 17 H 1.813977 0.000000 18 H 1.816004 1.805618 0.000000 19 C 5.183420 3.544972 5.082028 0.000000 20 H 4.932145 3.449872 5.178477 1.094914 0.000000 21 H 6.259537 4.630437 6.115697 1.094955 1.816625 22 H 5.056088 3.273109 4.642859 1.094328 1.816859 21 22 21 H 0.000000 22 H 1.801732 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0848893 0.9305224 0.5867575 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7873066708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= 0.000032 0.000092 -0.000017 Rot= 1.000000 -0.000008 -0.000013 -0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200071869751 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=5.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.26D-05 Max=2.16D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.53D-07 Max=4.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.36D-07 Max=9.73D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.79D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006902289 -0.002219641 0.000440406 2 6 0.003476770 0.004356635 -0.002669236 3 6 0.001154952 0.004696661 -0.003055411 4 6 0.001798240 -0.003942917 0.003888279 5 1 0.000556908 -0.000155868 0.000028290 6 1 0.000392283 0.000439021 -0.000164527 7 1 -0.000074305 0.000803078 -0.000744877 8 1 -0.000041097 -0.000955950 0.000850362 9 6 0.003831929 -0.002046681 0.000068260 10 6 -0.001382272 0.000693151 -0.001402522 11 8 -0.003439682 -0.001212598 0.001349901 12 8 -0.000165516 -0.001050999 0.000473035 13 8 -0.004367273 0.000398112 0.000730153 14 8 -0.004672234 -0.000705534 0.000455478 15 6 -0.002080432 -0.001020055 0.000055760 16 1 -0.000223175 -0.000012102 -0.000021909 17 1 -0.000209150 -0.000201693 0.000014411 18 1 -0.000197465 -0.000056781 -0.000006786 19 6 -0.001131789 0.001636508 -0.000217354 20 1 0.000047425 0.000120506 -0.000007246 21 1 -0.000195524 0.000334520 -0.000060893 22 1 0.000019115 0.000102628 -0.000003575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902289 RMS 0.001957454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.002930284 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 4.20607 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147242 0.928847 -0.659522 2 6 0 0.413393 1.233140 -0.668280 3 6 0 0.026522 2.498702 0.095926 4 6 0 -1.297290 2.309747 -0.027249 5 1 0 -1.599994 0.794488 -1.660154 6 1 0 0.737688 1.446944 -1.717290 7 1 0 0.678336 3.218192 0.536757 8 1 0 -2.186320 2.845173 0.206989 9 6 0 -1.442213 -0.224702 0.257997 10 6 0 1.513416 0.397250 -0.058257 11 8 0 -1.280092 -0.316607 1.448914 12 8 0 -1.847848 -1.285048 -0.521420 13 8 0 2.367988 0.750598 0.717751 14 8 0 1.561997 -0.846742 -0.652138 15 6 0 -1.795250 -2.592477 0.110625 16 1 0 -2.361748 -3.223305 -0.581345 17 1 0 -0.744849 -2.895465 0.172493 18 1 0 -2.253941 -2.557973 1.104939 19 6 0 2.598298 -1.758515 -0.187470 20 1 0 2.523582 -2.582909 -0.904069 21 1 0 3.577000 -1.268732 -0.223494 22 1 0 2.360285 -2.074888 0.832732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590048 0.000000 3 C 2.100683 1.528178 0.000000 4 C 1.526161 2.120481 1.342890 0.000000 5 H 1.106482 2.286910 2.938319 2.248115 0.000000 6 H 2.222670 1.118615 2.213527 2.782410 2.427699 7 H 3.163056 2.337251 1.066236 2.246436 3.986421 8 H 2.345811 3.181707 2.242554 1.063919 2.834663 9 C 1.503172 2.535068 3.098448 2.554565 2.177831 10 C 2.779067 1.510262 2.578900 3.399805 3.523804 11 O 2.452408 3.122838 3.385820 3.012821 3.317103 12 O 2.326210 3.387632 4.267452 3.670132 2.383824 13 O 3.779616 2.444252 2.987474 4.052189 4.626147 14 O 3.239252 2.376018 3.756233 4.304583 3.702421 15 C 3.662344 4.485548 5.407326 4.929379 3.826919 16 H 4.326835 5.250606 6.237299 5.661692 4.229274 17 H 3.934403 4.369645 5.449579 5.238255 4.207804 18 H 4.061529 4.963014 5.638136 5.088391 4.394585 19 C 4.633985 3.735637 4.981791 5.634894 5.129549 20 H 5.085980 4.367004 5.749615 6.269447 5.383526 21 H 5.228570 4.057784 5.186665 6.050019 5.755183 22 H 4.853040 4.121465 5.187202 5.774292 5.489226 6 7 8 9 10 6 H 0.000000 7 H 2.867328 0.000000 8 H 3.769313 2.907602 0.000000 9 C 3.383509 4.053142 3.159182 0.000000 10 C 2.110924 3.001518 4.444179 3.036871 0.000000 11 O 4.148059 4.142737 3.515747 1.205410 3.253435 12 O 3.947010 5.270723 4.207596 1.377085 3.787182 13 O 3.012009 2.996114 5.038834 3.959826 1.207202 14 O 2.659893 4.326433 5.330874 3.200088 1.379338 15 C 5.106267 6.329620 5.452546 2.398481 4.462539 16 H 5.719100 7.210073 6.121982 3.246792 5.329065 17 H 4.962430 6.287682 5.918948 2.761630 3.999373 18 H 5.740573 6.502704 5.477670 2.611582 4.927408 19 C 4.009636 5.383156 6.651474 4.344739 2.416814 20 H 4.482239 6.255693 7.271981 4.758054 3.258402 21 H 4.203334 5.395621 7.094040 5.149208 2.657289 22 H 4.640984 5.561766 6.728311 4.267611 2.760890 11 12 13 14 15 11 O 0.000000 12 O 2.267695 0.000000 13 O 3.870660 4.842796 0.000000 14 O 3.573924 3.440385 2.253378 0.000000 15 C 2.689980 1.453141 5.373760 3.860117 0.000000 16 H 3.706862 2.006122 6.312682 4.587901 1.094389 17 H 2.926815 2.071609 4.825022 3.193559 1.094975 18 H 2.467878 2.104825 5.697261 4.536189 1.095559 19 C 4.449580 4.483738 2.677334 1.456422 4.481920 20 H 5.014040 4.576054 3.710361 2.000598 4.436440 21 H 5.224446 5.433048 2.534827 2.102867 5.543014 22 H 4.089447 4.490653 2.827835 2.085772 4.249448 16 17 18 19 20 16 H 0.000000 17 H 1.813866 0.000000 18 H 1.815996 1.805745 0.000000 19 C 5.186791 3.549487 5.084651 0.000000 20 H 4.937683 3.455332 5.182805 1.094862 0.000000 21 H 6.262359 4.634808 6.117741 1.095008 1.816572 22 H 5.061232 3.278890 4.647424 1.094328 1.816929 21 22 21 H 0.000000 22 H 1.801637 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0851183 0.9311959 0.5872343 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8415597066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000017 0.000089 -0.000020 Rot= 1.000000 -0.000007 -0.000019 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200868747881 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=1.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=5.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.27D-05 Max=2.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.48D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.34D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.78D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=2.21D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005682310 -0.001877391 0.000498283 2 6 0.003060261 0.003837860 -0.002688747 3 6 0.001054655 0.003984389 -0.002990017 4 6 0.001715976 -0.003455113 0.003522201 5 1 0.000424496 -0.000121341 0.000048698 6 1 0.000306342 0.000354131 -0.000187631 7 1 -0.000067650 0.000684230 -0.000678965 8 1 0.000008749 -0.000823861 0.000774320 9 6 0.003397441 -0.001894489 0.000097350 10 6 -0.000866667 0.000983890 -0.001321725 11 8 -0.002976565 -0.001235162 0.001150684 12 8 0.000220380 -0.001090627 0.000347056 13 8 -0.003536705 0.000128342 0.001046322 14 8 -0.004273827 -0.000268807 0.000612368 15 6 -0.002114003 -0.001011550 0.000058295 16 1 -0.000235408 -0.000002962 -0.000021010 17 1 -0.000219630 -0.000220829 0.000023116 18 1 -0.000204037 -0.000041475 -0.000009062 19 6 -0.001206061 0.001557826 -0.000207704 20 1 0.000013408 0.000121810 -0.000012609 21 1 -0.000185863 0.000294260 -0.000056086 22 1 0.000002399 0.000096870 -0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682310 RMS 0.001727842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 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 23 Maximum DWI gradient std dev = 0.003305487 at pt 36 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 4.38128 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137301 0.925491 -0.658520 2 6 0 0.418877 1.239997 -0.673417 3 6 0 0.028624 2.505767 0.090237 4 6 0 -1.294178 2.303500 -0.020821 5 1 0 -1.591518 0.792071 -1.658868 6 1 0 0.743886 1.454158 -1.721816 7 1 0 0.677441 3.233153 0.522126 8 1 0 -2.186706 2.828258 0.224181 9 6 0 -1.436085 -0.228192 0.258131 10 6 0 1.512106 0.399358 -0.060687 11 8 0 -1.284056 -0.318415 1.450504 12 8 0 -1.847260 -1.286648 -0.521014 13 8 0 2.363414 0.750650 0.719429 14 8 0 1.556124 -0.846831 -0.651181 15 6 0 -1.799355 -2.594408 0.110740 16 1 0 -2.367296 -3.223287 -0.581825 17 1 0 -0.749961 -2.900744 0.173123 18 1 0 -2.258702 -2.558749 1.104714 19 6 0 2.595904 -1.755602 -0.187859 20 1 0 2.523492 -2.580155 -0.904428 21 1 0 3.572931 -1.262432 -0.224727 22 1 0 2.360129 -2.072746 0.832627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587711 0.000000 3 C 2.101736 1.528934 0.000000 4 C 1.526492 2.119310 1.342778 0.000000 5 H 1.106712 2.283296 2.936151 2.248561 0.000000 6 H 2.224624 1.118318 2.213824 2.787197 2.428257 7 H 3.164257 2.338557 1.066106 2.246404 3.982938 8 H 2.345407 3.180773 2.242683 1.063956 2.836579 9 C 1.503498 2.542488 3.106138 2.550964 2.177150 10 C 2.766510 1.509060 2.580787 3.391545 3.512960 11 O 2.452922 3.136825 3.398450 3.006550 3.316008 12 O 2.327340 3.397431 4.274925 3.666777 2.383525 13 O 3.766208 2.441455 2.987903 4.041942 4.615138 14 O 3.224240 2.376695 3.758041 4.294900 3.689049 15 C 3.663299 4.498679 5.417907 4.925648 3.826610 16 H 4.327947 5.262324 6.246132 5.657887 4.229061 17 H 3.934684 4.385037 5.462914 5.236215 4.207291 18 H 4.062814 4.976107 5.648924 5.083168 4.394373 19 C 4.620238 3.734812 4.982723 5.624673 5.117519 20 H 5.074587 4.367646 5.751550 6.261426 5.373490 21 H 5.211667 4.051115 5.182725 6.037069 5.740146 22 H 4.842000 4.124427 5.191324 5.764882 5.479985 6 7 8 9 10 6 H 0.000000 7 H 2.864352 0.000000 8 H 3.776695 2.907929 0.000000 9 C 3.391573 4.064185 3.147454 0.000000 10 C 2.112371 3.011102 4.434176 3.031055 0.000000 11 O 4.161512 4.162090 3.495740 1.205407 3.258439 12 O 3.958280 5.281180 4.195592 1.377121 3.786800 13 O 3.012884 3.007367 5.026462 3.950585 1.206944 14 O 2.664684 4.335321 5.318018 3.187928 1.379712 15 C 5.120275 6.345410 5.437666 2.398472 4.467415 16 H 5.732148 7.223209 6.107655 3.247041 5.333376 17 H 4.978709 6.307454 5.906632 2.760531 4.007778 18 H 5.753974 6.519699 5.458971 2.612450 4.932296 19 C 4.010679 5.391869 6.637387 4.334608 2.415500 20 H 4.484507 6.263985 7.260210 4.749898 3.257651 21 H 4.198170 5.399254 7.078749 5.137417 2.652443 22 H 4.645048 5.574981 6.712954 4.259538 2.761965 11 12 13 14 15 11 O 0.000000 12 O 2.267500 0.000000 13 O 3.870583 4.839324 0.000000 14 O 3.572525 3.434153 2.254381 0.000000 15 C 2.690845 1.453149 5.374808 3.859248 0.000000 16 H 3.707027 2.006167 6.313878 4.587546 1.094391 17 H 2.930083 2.071520 4.829517 3.196258 1.094972 18 H 2.467509 2.104879 5.697764 4.535055 1.095562 19 C 4.450150 4.480247 2.675541 1.456596 4.484536 20 H 5.015835 4.574237 3.709015 2.001086 4.440471 21 H 5.223782 5.428337 2.531178 2.102878 5.545102 22 H 4.091397 4.489144 2.825666 2.085900 4.253770 16 17 18 19 20 16 H 0.000000 17 H 1.813768 0.000000 18 H 1.815989 1.805858 0.000000 19 C 5.190632 3.554781 5.087532 0.000000 20 H 4.943430 3.461125 5.187146 1.094806 0.000000 21 H 6.265682 4.640016 6.120114 1.095061 1.816510 22 H 5.066849 3.285298 4.652292 1.094332 1.817006 21 22 21 H 0.000000 22 H 1.801526 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0854973 0.9316643 0.5876967 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8903036735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000068 0.000083 -0.000024 Rot= 1.000000 -0.000007 -0.000025 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201571258053 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.03D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.43D-05 Max=5.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.28D-05 Max=2.27D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.44D-07 Max=5.03D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.33D-07 Max=1.05D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.77D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=2.20D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004657811 -0.001579772 0.000547594 2 6 0.002627551 0.003297379 -0.002611278 3 6 0.000966412 0.003360236 -0.002900532 4 6 0.001633330 -0.002975298 0.003171892 5 1 0.000319801 -0.000091762 0.000063090 6 1 0.000233525 0.000272610 -0.000199299 7 1 -0.000055493 0.000577825 -0.000621858 8 1 0.000048699 -0.000703374 0.000700395 9 6 0.002973108 -0.001740724 0.000119638 10 6 -0.000501005 0.001179902 -0.001177811 11 8 -0.002520775 -0.001253473 0.000967979 12 8 0.000579902 -0.001114017 0.000219754 13 8 -0.002834044 -0.000042874 0.001231471 14 8 -0.003835725 0.000131301 0.000697493 15 6 -0.002133972 -0.000985231 0.000060371 16 1 -0.000245023 0.000006468 -0.000019719 17 1 -0.000228737 -0.000235595 0.000031064 18 1 -0.000208803 -0.000025659 -0.000011231 19 6 -0.001267378 0.001459635 -0.000195013 20 1 -0.000020030 0.000119940 -0.000016641 21 1 -0.000174072 0.000251571 -0.000050986 22 1 -0.000015080 0.000090911 -0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657811 RMS 0.001523083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 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 15 Maximum DWI gradient std dev = 0.003726465 at pt 36 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 4.55649 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128083 0.922287 -0.657282 2 6 0 0.424170 1.246608 -0.678987 3 6 0 0.030843 2.512523 0.084001 4 6 0 -1.290839 2.297433 -0.014277 5 1 0 -1.584334 0.790034 -1.657105 6 1 0 0.749187 1.460296 -1.727095 7 1 0 0.676778 3.247552 0.506903 8 1 0 -2.186224 2.812028 0.241798 9 6 0 -1.430029 -0.231819 0.258325 10 6 0 1.511276 0.402074 -0.063086 11 8 0 -1.287824 -0.320496 1.452027 12 8 0 -1.846031 -1.288488 -0.520762 13 8 0 2.359276 0.750514 0.721552 14 8 0 1.550199 -0.846323 -0.650015 15 6 0 -1.804045 -2.596523 0.110874 16 1 0 -2.373818 -3.223036 -0.582339 17 1 0 -0.755946 -2.907075 0.174039 18 1 0 -2.264212 -2.559217 1.104412 19 6 0 2.593071 -1.752534 -0.188270 20 1 0 2.522553 -2.577119 -0.904909 21 1 0 3.568627 -1.256413 -0.225990 22 1 0 2.359493 -2.070471 0.832483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585920 0.000000 3 C 2.102727 1.529509 0.000000 4 C 1.526751 2.118331 1.342671 0.000000 5 H 1.106934 2.280189 2.933806 2.248838 0.000000 6 H 2.226679 1.117957 2.214333 2.792177 2.428883 7 H 3.165392 2.339642 1.065995 2.246302 3.979316 8 H 2.345022 3.180022 2.242764 1.064000 2.838408 9 C 1.503818 2.549972 3.113833 2.547705 2.176435 10 C 2.754978 1.508102 2.582114 3.383285 3.503457 11 O 2.453407 3.150866 3.411213 3.000601 3.314799 12 O 2.328436 3.406693 4.282065 3.663822 2.383278 13 O 3.753979 2.439725 2.988770 4.032089 4.605609 14 O 3.209552 2.376792 3.758865 4.284724 3.676573 15 C 3.664561 4.512037 5.428618 4.922382 3.826590 16 H 4.329108 5.274068 6.254842 5.654300 4.228846 17 H 3.936190 4.401524 5.477152 5.235311 4.208079 18 H 4.063893 4.989209 5.659599 5.077988 4.393825 19 C 4.606693 3.733603 4.982956 5.614023 5.106157 20 H 5.063033 4.367509 5.752479 6.252714 5.363771 21 H 5.195366 4.044494 5.178502 6.024039 5.726171 22 H 4.831065 4.127110 5.194870 5.755042 5.471226 6 7 8 9 10 6 H 0.000000 7 H 2.861866 0.000000 8 H 3.784225 2.908048 0.000000 9 C 3.399137 4.075102 3.136417 0.000000 10 C 2.114128 3.019606 4.424063 3.025955 0.000000 11 O 4.174619 4.181373 3.476273 1.205408 3.263837 12 O 3.968150 5.291155 4.184669 1.377164 3.786684 13 O 3.015302 3.018621 5.014137 3.941877 1.206719 14 O 2.668747 4.342941 5.304688 3.175603 1.380035 15 C 5.133703 6.361174 5.423617 2.398635 4.473611 16 H 5.744321 7.236097 6.093963 3.247280 5.339007 17 H 4.995365 6.327949 5.895628 2.760161 4.018332 18 H 5.766671 6.536436 5.440630 2.613140 4.938279 19 C 4.011255 5.399657 6.622827 4.324044 2.414184 20 H 4.485703 6.271115 7.247787 4.740933 3.256829 21 H 4.193216 5.402372 7.063239 5.125516 2.647604 22 H 4.648746 5.587388 6.697108 4.250974 2.763149 11 12 13 14 15 11 O 0.000000 12 O 2.267267 0.000000 13 O 3.870658 4.835854 0.000000 14 O 3.570637 3.427331 2.255148 0.000000 15 C 2.691742 1.453163 5.376693 3.859159 0.000000 16 H 3.707124 2.006197 6.315965 4.588164 1.094397 17 H 2.933691 2.071439 4.835529 3.200636 1.094963 18 H 2.466990 2.104951 5.698907 4.534506 1.095565 19 C 4.450017 4.475659 2.673515 1.456712 4.487364 20 H 5.016619 4.570850 3.707448 2.001524 4.444282 21 H 5.222719 5.422771 2.527473 2.102861 5.547520 22 H 4.092575 4.486559 2.823165 2.085976 4.258228 16 17 18 19 20 16 H 0.000000 17 H 1.813684 0.000000 18 H 1.815985 1.805953 0.000000 19 C 5.194964 3.560920 5.090674 0.000000 20 H 4.949314 3.467211 5.191416 1.094753 0.000000 21 H 6.269548 4.646142 6.122848 1.095111 1.816443 22 H 5.072905 3.292327 4.657410 1.094339 1.817088 21 22 21 H 0.000000 22 H 1.801405 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0860427 0.9319361 0.5881492 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9356250082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000121 0.000073 -0.000029 Rot= 1.000000 -0.000005 -0.000031 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202190077849 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.47D-05 Max=6.24D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.29D-05 Max=2.33D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.41D-07 Max=5.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 39 RMS=1.32D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.76D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=2.18D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003791407 -0.001321508 0.000590170 2 6 0.002208369 0.002770063 -0.002453912 3 6 0.000888687 0.002824806 -0.002787683 4 6 0.001551726 -0.002519300 0.002834855 5 1 0.000236758 -0.000066850 0.000073129 6 1 0.000173634 0.000197838 -0.000200553 7 1 -0.000041593 0.000485247 -0.000571705 8 1 0.000079915 -0.000594020 0.000627943 9 6 0.002575477 -0.001590888 0.000136014 10 6 -0.000254469 0.001284722 -0.000992702 11 8 -0.002085609 -0.001269303 0.000807427 12 8 0.000901367 -0.001122608 0.000095114 13 8 -0.002255492 -0.000114659 0.001312140 14 8 -0.003376473 0.000471250 0.000712030 15 6 -0.002139230 -0.000941737 0.000061322 16 1 -0.000251637 0.000015865 -0.000017997 17 1 -0.000236433 -0.000245612 0.000038160 18 1 -0.000211629 -0.000009585 -0.000013385 19 6 -0.001311070 0.001339229 -0.000179082 20 1 -0.000050469 0.000114137 -0.000018624 21 1 -0.000160785 0.000208146 -0.000045648 22 1 -0.000032450 0.000084769 -0.000007013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003791407 RMS 0.001341240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 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 74 Maximum DWI gradient std dev = 0.004190525 at pt 36 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17520 NET REACTION COORDINATE UP TO THIS POINT = 4.73169 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119600 0.919247 -0.655776 2 6 0 0.429176 1.252847 -0.684845 3 6 0 0.033191 2.518975 0.077229 4 6 0 -1.287265 2.291636 -0.007666 5 1 0 -1.578373 0.788391 -1.654872 6 1 0 0.753608 1.465179 -1.732983 7 1 0 0.676440 3.261375 0.491015 8 1 0 -2.184866 2.796643 0.259687 9 6 0 -1.424095 -0.235575 0.258585 10 6 0 1.510821 0.405316 -0.065328 11 8 0 -1.291319 -0.322886 1.453476 12 8 0 -1.844080 -1.290574 -0.520703 13 8 0 2.355551 0.750312 0.724039 14 8 0 1.544335 -0.845181 -0.648724 15 6 0 -1.809367 -2.598797 0.111029 16 1 0 -2.381390 -3.222499 -0.582880 17 1 0 -0.762891 -2.914511 0.175281 18 1 0 -2.270534 -2.559280 1.104023 19 6 0 2.589773 -1.749378 -0.188693 20 1 0 2.520650 -2.573893 -0.905473 21 1 0 3.564129 -1.250868 -0.227264 22 1 0 2.358271 -2.068072 0.832308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584563 0.000000 3 C 2.103652 1.529915 0.000000 4 C 1.526961 2.117505 1.342571 0.000000 5 H 1.107154 2.277482 2.931251 2.248950 0.000000 6 H 2.228750 1.117557 2.215029 2.797305 2.429461 7 H 3.166458 2.340507 1.065902 2.246156 3.975508 8 H 2.344671 3.179413 2.242804 1.064047 2.840149 9 C 1.504123 2.557357 3.121557 2.544878 2.175689 10 C 2.744425 1.507338 2.582880 3.375029 3.495213 11 O 2.453838 3.164721 3.424115 2.995109 3.313481 12 O 2.329469 3.415205 4.288862 3.661349 2.383073 13 O 3.742873 2.438937 2.989964 4.022584 4.597436 14 O 3.195278 2.376259 3.758738 4.274171 3.664996 15 C 3.666115 4.525445 5.439463 4.919656 3.826853 16 H 4.330299 5.285679 6.263423 5.650988 4.228622 17 H 3.938984 4.419018 5.492371 5.235686 4.210220 18 H 4.064688 5.002079 5.670108 5.072874 4.392890 19 C 4.593383 3.731983 4.982535 5.603034 5.095428 20 H 5.051315 4.366563 5.752430 6.243368 5.354301 21 H 5.179800 4.038056 5.174162 6.011122 5.713315 22 H 4.820171 4.129365 5.197801 5.744784 5.462838 6 7 8 9 10 6 H 0.000000 7 H 2.859798 0.000000 8 H 3.791855 2.908017 0.000000 9 C 3.406068 4.085944 3.126199 0.000000 10 C 2.116071 3.027009 4.413863 3.021489 0.000000 11 O 4.187174 4.200636 3.457603 1.205412 3.269409 12 O 3.976404 5.300645 4.174984 1.377207 3.786657 13 O 3.018975 3.029711 5.001847 3.933744 1.206520 14 O 2.671822 4.349259 5.291033 3.163290 1.380296 15 C 5.146370 6.376931 5.410534 2.398964 4.481009 16 H 5.755457 7.248738 6.081004 3.247490 5.345859 17 H 5.012278 6.349247 5.886121 2.760585 4.030994 18 H 5.778435 6.552897 5.422744 2.613585 4.945185 19 C 4.011198 5.406523 6.607914 4.313096 2.412894 20 H 4.485678 6.277073 7.234786 4.731149 3.255961 21 H 4.188452 5.405091 7.047724 5.113634 2.642960 22 H 4.651830 5.598932 6.680826 4.241874 2.764338 11 12 13 14 15 11 O 0.000000 12 O 2.267012 0.000000 13 O 3.870852 4.832339 0.000000 14 O 3.568329 3.419959 2.255692 0.000000 15 C 2.692639 1.453182 5.379485 3.860014 0.000000 16 H 3.707122 2.006216 6.319009 4.589912 1.094406 17 H 2.937608 2.071361 4.843217 3.206931 1.094950 18 H 2.466259 2.105044 5.700741 4.534697 1.095570 19 C 4.449098 4.469875 2.671402 1.456757 4.490410 20 H 5.016252 4.565722 3.705794 2.001888 4.447801 21 H 5.221246 5.416309 2.523957 2.102802 5.550298 22 H 4.092802 4.482733 2.820464 2.086002 4.262759 16 17 18 19 20 16 H 0.000000 17 H 1.813617 0.000000 18 H 1.815982 1.806028 0.000000 19 C 5.199802 3.567965 5.094079 0.000000 20 H 4.955275 3.473570 5.195549 1.094705 0.000000 21 H 6.273993 4.653263 6.125974 1.095157 1.816374 22 H 5.079355 3.299969 4.662719 1.094350 1.817169 21 22 21 H 0.000000 22 H 1.801279 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0867591 0.9320203 0.5885931 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9788007113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000177 0.000061 -0.000034 Rot= 1.000000 -0.000002 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202735023848 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.50D-05 Max=6.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=2.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.39D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.30D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.75D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.20D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003059936 -0.001097427 0.000626380 2 6 0.001819651 0.002279663 -0.002240133 3 6 0.000817200 0.002373728 -0.002652323 4 6 0.001468923 -0.002095120 0.002511782 5 1 0.000171090 -0.000046243 0.000079962 6 1 0.000125505 0.000132317 -0.000193241 7 1 -0.000028415 0.000406174 -0.000526626 8 1 0.000102960 -0.000495402 0.000557178 9 6 0.002214800 -0.001447877 0.000147847 10 6 -0.000097733 0.001311840 -0.000791573 11 8 -0.001681882 -0.001284569 0.000671791 12 8 0.001175776 -0.001117068 -0.000021197 13 8 -0.001791913 -0.000099851 0.001314338 14 8 -0.002912186 0.000737525 0.000667198 15 6 -0.002128944 -0.000882993 0.000060653 16 1 -0.000254954 0.000025031 -0.000015981 17 1 -0.000242694 -0.000250684 0.000044265 18 1 -0.000212403 0.000006243 -0.000015619 19 6 -0.001333079 0.001196707 -0.000159347 20 1 -0.000076344 0.000104410 -0.000018360 21 1 -0.000146507 0.000165319 -0.000040114 22 1 -0.000048788 0.000078276 -0.000006883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059936 RMS 0.001180773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 73 Maximum DWI gradient std dev = 0.004692680 at pt 36 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17520 NET REACTION COORDINATE UP TO THIS POINT = 4.90689 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111867 0.916385 -0.653972 2 6 0 0.433820 1.258616 -0.690839 3 6 0 0.035669 2.525139 0.069954 4 6 0 -1.283464 2.286201 -0.001052 5 1 0 -1.573574 0.787146 -1.652171 6 1 0 0.757182 1.468697 -1.739315 7 1 0 0.676478 3.274632 0.474432 8 1 0 -2.182651 2.782271 0.277651 9 6 0 -1.418317 -0.239445 0.258915 10 6 0 1.510646 0.408979 -0.067313 11 8 0 -1.294474 -0.325631 1.454854 12 8 0 -1.841341 -1.292908 -0.520871 13 8 0 2.352195 0.750191 0.726806 14 8 0 1.538658 -0.843406 -0.647402 15 6 0 -1.815356 -2.601195 0.111202 16 1 0 -2.390065 -3.221622 -0.583443 17 1 0 -0.770869 -2.923074 0.176887 18 1 0 -2.277718 -2.558841 1.103532 19 6 0 2.586004 -1.746226 -0.189111 20 1 0 2.517710 -2.570607 -0.906063 21 1 0 3.559493 -1.245999 -0.228519 22 1 0 2.356365 -2.065571 0.832121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583550 0.000000 3 C 2.104518 1.530167 0.000000 4 C 1.527136 2.116790 1.342477 0.000000 5 H 1.107374 2.275098 2.928480 2.248894 0.000000 6 H 2.230777 1.117139 2.215876 2.802519 2.429924 7 H 3.167460 2.341167 1.065823 2.245986 3.971494 8 H 2.344361 3.178902 2.242810 1.064095 2.841780 9 C 1.504400 2.564494 3.129330 2.542569 2.174913 10 C 2.734814 1.506725 2.583124 3.366809 3.488151 11 O 2.454200 3.178181 3.437167 2.990226 3.312066 12 O 2.330413 3.422794 4.295314 3.659434 2.382890 13 O 3.732814 2.438929 2.991352 4.013368 4.590486 14 O 3.181540 2.375090 3.757748 4.263400 3.654347 15 C 3.667937 4.538745 5.450440 4.917535 3.827375 16 H 4.331497 5.297017 6.271872 5.647996 4.228364 17 H 3.943102 4.437426 5.508626 5.237457 4.213730 18 H 4.065123 5.014497 5.680395 5.067847 4.391509 19 C 4.580376 3.729973 4.981554 5.591834 5.085332 20 H 5.039494 4.364844 5.751501 6.233502 5.345071 21 H 5.165126 4.031956 5.169903 5.998533 5.701652 22 H 4.809280 4.131078 5.200110 5.734147 5.454734 6 7 8 9 10 6 H 0.000000 7 H 2.858075 0.000000 8 H 3.799506 2.907879 0.000000 9 C 3.412253 4.096749 3.116942 0.000000 10 C 2.118089 3.033363 4.403630 3.017566 0.000000 11 O 4.199003 4.219926 3.440018 1.205419 3.274957 12 O 3.982888 5.309658 4.166679 1.377243 3.786549 13 O 3.023586 3.040481 4.989581 3.926202 1.206340 14 O 2.673724 4.354321 5.277253 3.151171 1.380492 15 C 5.158138 6.392693 5.398548 2.399442 4.489467 16 H 5.765440 7.261137 6.068875 3.247652 5.353803 17 H 5.029356 6.371413 5.878286 2.761843 4.045680 18 H 5.789081 6.569053 5.405423 2.613722 4.952831 19 C 4.010418 5.412541 6.592816 4.301825 2.411667 20 H 4.484389 6.281936 7.221349 4.720572 3.255090 21 H 4.183900 5.407589 7.032452 5.101895 2.638695 22 H 4.654107 5.609611 6.664208 4.232200 2.765433 11 12 13 14 15 11 O 0.000000 12 O 2.266755 0.000000 13 O 3.871129 4.828736 0.000000 14 O 3.565699 3.412104 2.256068 0.000000 15 C 2.693494 1.453205 5.383237 3.861957 0.000000 16 H 3.706985 2.006228 6.323060 4.592915 1.094418 17 H 2.941780 2.071283 4.852712 3.215336 1.094931 18 H 2.465243 2.105159 5.703307 4.535770 1.095578 19 C 4.447338 4.462840 2.669394 1.456725 4.493677 20 H 5.014638 4.558751 3.704235 2.002166 4.450981 21 H 5.219369 5.408944 2.520910 2.102693 5.553465 22 H 4.091920 4.477536 2.817733 2.085981 4.267303 16 17 18 19 20 16 H 0.000000 17 H 1.813568 0.000000 18 H 1.815980 1.806081 0.000000 19 C 5.205147 3.575964 5.097750 0.000000 20 H 4.961266 3.480197 5.199494 1.094664 0.000000 21 H 6.279036 4.661434 6.129514 1.095199 1.816305 22 H 5.086145 3.308208 4.668159 1.094362 1.817244 21 22 21 H 0.000000 22 H 1.801158 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0876373 0.9319262 0.5890258 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0202049567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000234 0.000048 -0.000038 Rot= 1.000000 0.000002 -0.000041 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203215192133 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.54D-05 Max=6.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=2.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.37D-07 Max=5.19D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.29D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.74D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002447320 -0.000903194 0.000655495 2 6 0.001471037 0.001841786 -0.001995339 3 6 0.000747514 0.001998668 -0.002496373 4 6 0.001381515 -0.001707825 0.002205314 5 1 0.000119625 -0.000029600 0.000084349 6 1 0.000087467 0.000077609 -0.000179703 7 1 -0.000017401 0.000339321 -0.000484858 8 1 0.000118238 -0.000407347 0.000488930 9 6 0.001896404 -0.001312742 0.000156599 10 6 -0.000004813 0.001279670 -0.000597923 11 8 -0.001317717 -0.001300074 0.000561421 12 8 0.001396692 -0.001097499 -0.000123058 13 8 -0.001430423 -0.000020706 0.001261341 14 8 -0.002456823 0.000926155 0.000580001 15 6 -0.002102592 -0.000811509 0.000057848 16 1 -0.000254792 0.000033873 -0.000013935 17 1 -0.000247491 -0.000250774 0.000049215 18 1 -0.000211050 0.000021202 -0.000018031 19 6 -0.001330919 0.001035993 -0.000134966 20 1 -0.000096860 0.000091454 -0.000016029 21 1 -0.000131690 0.000124236 -0.000034385 22 1 -0.000063242 0.000071302 -0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496373 RMS 0.001040454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 73 Maximum DWI gradient std dev = 0.005224606 at pt 36 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.08208 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104896 0.913722 -0.651848 2 6 0 0.438040 1.263850 -0.696825 3 6 0 0.038258 2.531034 0.062240 4 6 0 -1.279461 2.281214 0.005496 5 1 0 -1.569873 0.786294 -1.649010 6 1 0 0.759950 1.470820 -1.745921 7 1 0 0.676901 3.287334 0.457190 8 1 0 -2.179633 2.769073 0.295461 9 6 0 -1.412715 -0.243413 0.259326 10 6 0 1.510670 0.412955 -0.068982 11 8 0 -1.297228 -0.328776 1.456172 12 8 0 -1.837778 -1.295478 -0.521287 13 8 0 2.349152 0.750295 0.729767 14 8 0 1.533298 -0.841035 -0.646147 15 6 0 -1.822036 -2.603669 0.111387 16 1 0 -2.399858 -3.220349 -0.584033 17 1 0 -0.779933 -2.932738 0.178884 18 1 0 -2.285794 -2.557815 1.102922 19 6 0 2.581781 -1.743189 -0.189498 20 1 0 2.513708 -2.567413 -0.906603 21 1 0 3.554786 -1.242008 -0.229717 22 1 0 2.353706 -2.063006 0.831953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582803 0.000000 3 C 2.105332 1.530281 0.000000 4 C 1.527288 2.116151 1.342391 0.000000 5 H 1.107598 2.272979 2.925505 2.248670 0.000000 6 H 2.232713 1.116721 2.216831 2.807739 2.430236 7 H 3.168406 2.341643 1.065758 2.245808 3.967275 8 H 2.344094 3.178449 2.242787 1.064141 2.843270 9 C 1.504643 2.571257 3.137152 2.540852 2.174107 10 C 2.726113 1.506236 2.582920 3.358686 3.482186 11 O 2.454494 3.191083 3.450375 2.986105 3.310569 12 O 2.331249 3.429332 4.301419 3.658133 2.382709 13 O 3.723710 2.439519 2.992801 4.004387 4.584609 14 O 3.168481 2.373331 3.756036 4.252609 3.644667 15 C 3.669994 4.551797 5.461527 4.916063 3.828110 16 H 4.332674 5.307959 6.280166 5.645354 4.228029 17 H 3.948541 4.456645 5.525925 5.240695 4.218578 18 H 4.065133 5.026280 5.690397 5.062929 4.389616 19 C 4.567771 3.727639 4.980147 5.580594 5.075893 20 H 5.027673 4.362451 5.749841 6.223282 5.336117 21 H 5.151505 4.026365 5.165951 5.986515 5.691268 22 H 4.798385 4.132179 5.201823 5.723214 5.446848 6 7 8 9 10 6 H 0.000000 7 H 2.856627 0.000000 8 H 3.807079 2.907668 0.000000 9 C 3.417614 4.107532 3.108784 0.000000 10 C 2.120091 3.038763 4.393455 3.014098 0.000000 11 O 4.209980 4.239269 3.423822 1.205431 3.280328 12 O 3.987521 5.318194 4.159869 1.377271 3.786215 13 O 3.028820 3.050785 4.977347 3.919237 1.206172 14 O 2.674368 4.358233 5.263588 3.139431 1.380624 15 C 5.168917 6.408445 5.387774 2.400049 4.498831 16 H 5.774204 7.273274 6.057655 3.247746 5.362686 17 H 5.046528 6.394460 5.872257 2.763938 4.062261 18 H 5.798480 6.584853 5.388784 2.613499 4.961045 19 C 4.008912 5.417835 6.577747 4.290312 2.410552 20 H 4.481902 6.285845 7.207668 4.709264 3.254272 21 H 4.179643 5.410083 7.017702 5.090425 2.634985 22 H 4.655471 5.619453 6.647403 4.221936 2.766364 11 12 13 14 15 11 O 0.000000 12 O 2.266506 0.000000 13 O 3.871453 4.825008 0.000000 14 O 3.562868 3.403859 2.256344 0.000000 15 C 2.694254 1.453234 5.387975 3.865100 0.000000 16 H 3.706672 2.006240 6.328126 4.597249 1.094432 17 H 2.946129 2.071207 4.864091 3.225978 1.094907 18 H 2.463871 2.105296 5.706624 4.537845 1.095589 19 C 4.444717 4.454552 2.667701 1.456616 4.497172 20 H 5.011730 4.549914 3.702968 2.002354 4.453795 21 H 5.217112 5.400705 2.518617 2.102525 5.557039 22 H 4.089807 4.470893 2.815160 2.085920 4.271808 16 17 18 19 20 16 H 0.000000 17 H 1.813538 0.000000 18 H 1.815979 1.806109 0.000000 19 C 5.210987 3.584948 5.101691 0.000000 20 H 4.967243 3.487093 5.203220 1.094632 0.000000 21 H 6.284676 4.670687 6.133486 1.095235 1.816238 22 H 5.093213 3.317020 4.673672 1.094377 1.817307 21 22 21 H 0.000000 22 H 1.801048 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0886565 0.9316633 0.5894410 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0593859670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000291 0.000033 -0.000042 Rot= 1.000000 0.000007 -0.000044 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203639027498 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.57D-05 Max=7.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.36D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.28D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.73D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001940475 -0.000735753 0.000675925 2 6 0.001167457 0.001465216 -0.001742942 3 6 0.000676633 0.001688872 -0.002323205 4 6 0.001286996 -0.001361978 0.001919065 5 1 0.000079839 -0.000016619 0.000086767 6 1 0.000057737 0.000034332 -0.000162374 7 1 -0.000009195 0.000283046 -0.000444985 8 1 0.000126286 -0.000329898 0.000424380 9 6 0.001621794 -0.001185629 0.000163550 10 6 0.000045851 0.001207428 -0.000429673 11 8 -0.000998226 -0.001314589 0.000474859 12 8 0.001560179 -0.001063884 -0.000205233 13 8 -0.001155668 0.000096247 0.001172574 14 8 -0.002022637 0.001041128 0.000468681 15 6 -0.002060066 -0.000730028 0.000052278 16 1 -0.000251100 0.000042329 -0.000012176 17 1 -0.000250758 -0.000246013 0.000052840 18 1 -0.000207568 0.000034675 -0.000020704 19 6 -0.001304274 0.000864739 -0.000105090 20 1 -0.000111790 0.000076436 -0.000011995 21 1 -0.000116804 0.000086001 -0.000028427 22 1 -0.000075159 0.000063940 -0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323205 RMS 0.000919045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 73 Maximum DWI gradient std dev = 0.005776817 at pt 36 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.25727 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098683 0.911275 -0.649391 2 6 0 0.441798 1.268520 -0.702687 3 6 0 0.040922 2.536679 0.054174 4 6 0 -1.275305 2.276748 0.011905 5 1 0 -1.567199 0.785810 -1.645400 6 1 0 0.761956 1.471607 -1.752644 7 1 0 0.677679 3.299479 0.439399 8 1 0 -2.175908 2.757176 0.312884 9 6 0 -1.407299 -0.247451 0.259830 10 6 0 1.510832 0.417136 -0.070320 11 8 0 -1.299539 -0.332362 1.457444 12 8 0 -1.833391 -1.298255 -0.521955 13 8 0 2.346357 0.750751 0.732838 14 8 0 1.528379 -0.838136 -0.645045 15 6 0 -1.829402 -2.606158 0.111575 16 1 0 -2.410737 -3.218621 -0.584669 17 1 0 -0.790101 -2.943427 0.181283 18 1 0 -2.294763 -2.556137 1.102175 19 6 0 2.577151 -1.740382 -0.189815 20 1 0 2.508666 -2.564469 -0.907008 21 1 0 3.550089 -1.239070 -0.230806 22 1 0 2.350255 -2.060422 0.831846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582259 0.000000 3 C 2.106097 1.530283 0.000000 4 C 1.527424 2.115563 1.342313 0.000000 5 H 1.107828 2.271076 2.922354 2.248279 0.000000 6 H 2.234528 1.116313 2.217851 2.812884 2.430387 7 H 3.169297 2.341963 1.065702 2.245635 3.962877 8 H 2.343872 3.178028 2.242741 1.064183 2.844589 9 C 1.504850 2.577551 3.145000 2.539778 2.173269 10 C 2.718283 1.505848 2.582363 3.350743 3.477223 11 O 2.454736 3.203317 3.463726 2.982888 3.309017 12 O 2.331965 3.434747 4.307168 3.657474 2.382502 13 O 3.715458 2.440525 2.994187 3.995603 4.579647 14 O 3.156249 2.371071 3.753773 4.242019 3.636002 15 C 3.672241 4.564483 5.472676 4.915255 3.828989 16 H 4.333788 5.318395 6.288262 5.643066 4.227550 17 H 3.955245 4.476547 5.544215 5.245411 4.224673 18 H 4.064669 5.037290 5.700044 5.058138 4.387155 19 C 4.555683 3.725085 4.978478 5.569510 5.067151 20 H 5.015987 4.359529 5.747638 6.212907 5.327501 21 H 5.139092 4.021461 5.162533 5.975308 5.682240 22 H 4.787506 4.132657 5.202992 5.712095 5.439139 6 7 8 9 10 6 H 0.000000 7 H 2.855393 0.000000 8 H 3.814464 2.907414 0.000000 9 C 3.422116 4.118263 3.101832 0.000000 10 C 2.122013 3.043330 4.383456 3.011007 0.000000 11 O 4.220039 4.258647 3.409293 1.205446 3.285422 12 O 3.990308 5.326240 4.154611 1.377291 3.785548 13 O 3.034400 3.060491 4.965177 3.912810 1.206011 14 O 2.673778 4.361142 5.250298 3.128244 1.380697 15 C 5.178669 6.424132 5.378284 2.400760 4.508942 16 H 5.781729 7.285098 6.047388 3.247756 5.372336 17 H 5.063741 6.418323 5.868104 2.766837 4.080561 18 H 5.806569 6.600221 5.372932 2.612884 4.969673 19 C 4.006774 5.422554 6.562949 4.278653 2.409605 20 H 4.478393 6.288975 7.193975 4.697325 3.253565 21 H 4.175816 5.412794 7.003757 5.079343 2.631984 22 H 4.655911 5.628504 6.630590 4.211090 2.767097 11 12 13 14 15 11 O 0.000000 12 O 2.266267 0.000000 13 O 3.871789 4.821123 0.000000 14 O 3.559970 3.395344 2.256593 0.000000 15 C 2.694860 1.453267 5.393679 3.869506 0.000000 16 H 3.706141 2.006257 6.334168 4.602933 1.094448 17 H 2.950555 2.071132 4.877349 3.238892 1.094877 18 H 2.462085 2.105452 5.710684 4.541004 1.095605 19 C 4.441252 4.445074 2.666514 1.456436 4.500902 20 H 5.007531 4.539276 3.702178 2.002452 4.456242 21 H 5.214518 5.391672 2.517333 2.102297 5.561032 22 H 4.086388 4.462799 2.812919 2.085826 4.276231 16 17 18 19 20 16 H 0.000000 17 H 1.813526 0.000000 18 H 1.815978 1.806112 0.000000 19 C 5.217292 3.594916 5.105903 0.000000 20 H 4.973163 3.494261 5.206709 1.094612 0.000000 21 H 6.290889 4.681015 6.137898 1.095263 1.816175 22 H 5.100489 3.326375 4.679210 1.094395 1.817353 21 22 21 H 0.000000 22 H 1.800958 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0897873 0.9312412 0.5898310 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0953282787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000348 0.000019 -0.000043 Rot= 1.000000 0.000013 -0.000046 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204014264394 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.61D-05 Max=7.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.35D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.28D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.72D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.20D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001527364 -0.000593295 0.000685776 2 6 0.000910297 0.001152481 -0.001501391 3 6 0.000603543 0.001432754 -0.002137504 4 6 0.001184869 -0.001061863 0.001656737 5 1 0.000049629 -0.000007004 0.000087498 6 1 0.000034702 0.000002190 -0.000143453 7 1 -0.000003850 0.000235736 -0.000406108 8 1 0.000127990 -0.000263181 0.000364758 9 6 0.001389521 -0.001066484 0.000169601 10 6 0.000070791 0.001112179 -0.000297069 11 8 -0.000725265 -0.001324677 0.000409282 12 8 0.001664810 -0.001016617 -0.000264436 13 8 -0.000951107 0.000225293 0.001063208 14 8 -0.001620179 0.001092177 0.000349100 15 6 -0.002001787 -0.000641522 0.000043265 16 1 -0.000243987 0.000050288 -0.000010992 17 1 -0.000252359 -0.000236726 0.000055000 18 1 -0.000202048 0.000046139 -0.000023672 19 6 -0.001255127 0.000693165 -0.000069203 20 1 -0.000121271 0.000060713 -0.000006650 21 1 -0.000102357 0.000051692 -0.000022180 22 1 -0.000084178 0.000056561 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137504 RMS 0.000814894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 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 73 Maximum DWI gradient std dev = 0.006347295 at pt 36 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.43246 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093202 0.909054 -0.646609 2 6 0 0.445075 1.272632 -0.708339 3 6 0 0.043611 2.542084 0.045869 4 6 0 -1.271060 2.272845 0.018110 5 1 0 -1.565465 0.785651 -1.641370 6 1 0 0.763245 1.471196 -1.759354 7 1 0 0.678750 3.311056 0.421232 8 1 0 -2.171607 2.746647 0.329709 9 6 0 -1.402065 -0.251530 0.260439 10 6 0 1.511090 0.421428 -0.071360 11 8 0 -1.301380 -0.336411 1.458690 12 8 0 -1.828228 -1.301198 -0.522859 13 8 0 2.343745 0.751647 0.735938 14 8 0 1.524012 -0.834799 -0.644167 15 6 0 -1.837431 -2.608596 0.111747 16 1 0 -2.422623 -3.216387 -0.585384 17 1 0 -0.801357 -2.955005 0.184075 18 1 0 -2.304598 -2.553775 1.101265 19 6 0 2.572183 -1.737902 -0.190014 20 1 0 2.502664 -2.561912 -0.907183 21 1 0 3.545481 -1.237311 -0.231719 22 1 0 2.346013 -2.057857 0.831856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581865 0.000000 3 C 2.106812 1.530200 0.000000 4 C 1.527550 2.115012 1.342245 0.000000 5 H 1.108066 2.269355 2.919068 2.247731 0.000000 6 H 2.236202 1.115926 2.218896 2.817874 2.430387 7 H 3.170129 2.342159 1.065654 2.245474 3.958346 8 H 2.343695 3.177623 2.242677 1.064221 2.845711 9 C 1.505021 2.583317 3.152824 2.539361 2.172400 10 C 2.711277 1.505548 2.581553 3.343069 3.473151 11 O 2.454955 3.214832 3.477183 2.980672 3.307437 12 O 2.332550 3.439027 4.312545 3.657439 2.382237 13 O 3.707939 2.441783 2.995409 3.986996 4.575442 14 O 3.144970 2.368435 3.751143 4.231842 3.628379 15 C 3.674621 4.576714 5.483810 4.915080 3.829921 16 H 4.334786 5.328237 6.296093 5.641096 4.226835 17 H 3.963099 4.496989 5.563368 5.251531 4.231857 18 H 4.063709 5.047451 5.709267 5.053482 4.384077 19 C 4.544216 3.722440 4.976705 5.558770 5.059139 20 H 5.004573 4.356253 5.745087 6.202583 5.319294 21 H 5.128001 4.017399 5.159842 5.965121 5.674615 22 H 4.776674 4.132544 5.203680 5.700910 5.431578 6 7 8 9 10 6 H 0.000000 7 H 2.854327 0.000000 8 H 3.821559 2.907141 0.000000 9 C 3.425772 4.128882 3.096136 0.000000 10 C 2.123819 3.047194 4.373757 3.008227 0.000000 11 O 4.229175 4.277997 3.396637 1.205466 3.290191 12 O 3.991343 5.333773 4.150884 1.377306 3.784485 13 O 3.040100 3.069499 4.953125 3.906860 1.205856 14 O 2.672081 4.363216 5.237632 3.117762 1.380717 15 C 5.187411 6.439661 5.370085 2.401544 4.519642 16 H 5.788039 7.296528 6.038062 3.247666 5.382566 17 H 5.080959 6.442863 5.865802 2.770462 4.100360 18 H 5.813363 6.615063 5.357935 2.611874 4.978590 19 C 4.004172 5.426849 6.548651 4.266949 2.408880 20 H 4.474118 6.291511 7.180495 4.684882 3.253020 21 H 4.172590 5.415915 6.990866 5.068747 2.629805 22 H 4.655505 5.636808 6.613947 4.199693 2.767625 11 12 13 14 15 11 O 0.000000 12 O 2.266036 0.000000 13 O 3.872102 4.817063 0.000000 14 O 3.557139 3.386702 2.256870 0.000000 15 C 2.695261 1.453306 5.400285 3.875185 0.000000 16 H 3.705359 2.006282 6.341092 4.609918 1.094464 17 H 2.954945 2.071061 4.892391 3.254012 1.094842 18 H 2.459858 2.105625 5.715450 4.545290 1.095626 19 C 4.436991 4.434536 2.665975 1.456198 4.504871 20 H 5.002096 4.527000 3.701996 2.002463 4.458343 21 H 5.211637 5.381968 2.517237 2.102015 5.565441 22 H 4.081638 4.453321 2.811142 2.085713 4.280546 16 17 18 19 20 16 H 0.000000 17 H 1.813530 0.000000 18 H 1.815976 1.806089 0.000000 19 C 5.224014 3.605836 5.110385 0.000000 20 H 4.978990 3.501702 5.209961 1.094604 0.000000 21 H 6.297625 4.692372 6.142747 1.095281 1.816119 22 H 5.107901 3.336230 4.684730 1.094413 1.817379 21 22 21 H 0.000000 22 H 1.800892 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0909990 0.9306700 0.5901881 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1268578420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000402 0.000005 -0.000043 Rot= 1.000000 0.000018 -0.000046 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204347757396 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.87D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.64D-05 Max=7.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=5.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.27D-07 Max=1.21D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.72D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.18D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196164 -0.000474706 0.000683575 2 6 0.000698105 0.000900627 -0.001282615 3 6 0.000528934 0.001219233 -0.001944725 4 6 0.001076828 -0.000810424 0.001421272 5 1 0.000027221 -0.000000410 0.000086715 6 1 0.000017046 -0.000019898 -0.000124660 7 1 -0.000001024 0.000195962 -0.000367884 8 1 0.000124586 -0.000207193 0.000311045 9 6 0.001195908 -0.000955393 0.000175144 10 6 0.000081542 0.001007184 -0.000202641 11 8 -0.000497506 -0.001325436 0.000360898 12 8 0.001711677 -0.000956926 -0.000299826 13 8 -0.000800367 0.000345556 0.000944303 14 8 -0.001257711 0.001092253 0.000232774 15 6 -0.001928781 -0.000549291 0.000030278 16 1 -0.000233726 0.000057539 -0.000010589 17 1 -0.000252097 -0.000223456 0.000055614 18 1 -0.000194692 0.000055213 -0.000026894 19 6 -0.001187340 0.000532017 -0.000027429 20 1 -0.000125688 0.000045570 -0.000000356 21 1 -0.000088835 0.000022247 -0.000015602 22 1 -0.000090244 0.000049731 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944725 RMS 0.000725733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 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 74 Maximum DWI gradient std dev = 0.006948597 at pt 36 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17519 NET REACTION COORDINATE UP TO THIS POINT = 5.60765 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088405 0.907055 -0.643528 2 6 0 0.447880 1.276222 -0.713737 3 6 0 0.046268 2.547251 0.037441 4 6 0 -1.266799 2.269505 0.024066 5 1 0 -1.564567 0.785753 -1.636961 6 1 0 0.763869 1.469784 -1.765956 7 1 0 0.680029 3.322051 0.402901 8 1 0 -2.166878 2.737474 0.345784 9 6 0 -1.396998 -0.255616 0.261167 10 6 0 1.511418 0.425755 -0.072172 11 8 0 -1.302739 -0.340928 1.459932 12 8 0 -1.822375 -1.304252 -0.523964 13 8 0 2.341253 0.753023 0.738995 14 8 0 1.520276 -0.831125 -0.643564 15 6 0 -1.846075 -2.610915 0.111877 16 1 0 -2.435392 -3.213605 -0.586232 17 1 0 -0.813648 -2.967295 0.187225 18 1 0 -2.315247 -2.550735 1.100163 19 6 0 2.566956 -1.735816 -0.190032 20 1 0 2.495826 -2.559846 -0.907027 21 1 0 3.541033 -1.236780 -0.232376 22 1 0 2.341008 -2.055324 0.832047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581578 0.000000 3 C 2.107474 1.530057 0.000000 4 C 1.527670 2.114495 1.342188 0.000000 5 H 1.108311 2.267785 2.915697 2.247042 0.000000 6 H 2.237729 1.115563 2.219938 2.822649 2.430258 7 H 3.170895 2.342261 1.065612 2.245331 3.953740 8 H 2.343560 3.177231 2.242604 1.064255 2.846625 9 C 1.505160 2.588540 3.160559 2.539568 2.171501 10 C 2.705028 1.505328 2.580586 3.335741 3.469848 11 O 2.455187 3.225629 3.490685 2.979491 3.305860 12 O 2.333000 3.442226 4.317532 3.657970 2.381879 13 O 3.701034 2.443160 2.996396 3.978553 4.571835 14 O 3.134723 2.365559 3.748319 4.222254 3.621794 15 C 3.677065 4.588432 5.494832 4.915462 3.830800 16 H 4.335608 5.337422 6.303576 5.639377 4.225782 17 H 3.971931 4.517812 5.583199 5.258902 4.239918 18 H 4.062255 5.056749 5.718007 5.048955 4.380356 19 C 4.533442 3.719828 4.974965 5.548523 5.051870 20 H 4.993551 4.352799 5.742368 6.192488 5.311556 21 H 5.118279 4.014285 5.158011 5.956094 5.668391 22 H 4.765909 4.131898 5.203934 5.689750 5.424134 6 7 8 9 10 6 H 0.000000 7 H 2.853394 0.000000 8 H 3.828284 2.906866 0.000000 9 C 3.428641 4.139303 3.091676 0.000000 10 C 2.125495 3.050480 4.364469 3.005705 0.000000 11 O 4.237441 4.297220 3.385944 1.205488 3.294636 12 O 3.990800 5.340766 4.148577 1.377321 3.783016 13 O 3.045762 3.077747 4.941245 3.901307 1.205705 14 O 2.669475 4.364627 5.225783 3.108092 1.380693 15 C 5.195207 6.454919 5.363104 2.402371 4.530783 16 H 5.793200 7.307464 6.029601 3.247468 5.393191 17 H 5.098152 6.467879 5.865216 2.774701 4.121409 18 H 5.818950 6.629289 5.343805 2.610492 4.987708 19 C 4.001316 5.430845 6.535028 4.255291 2.408410 20 H 4.469379 6.293626 7.167422 4.672069 3.252669 21 H 4.170132 5.419581 6.979198 5.058697 2.628503 22 H 4.654393 5.644393 6.597605 4.187784 2.767957 11 12 13 14 15 11 O 0.000000 12 O 2.265802 0.000000 13 O 3.872359 4.812821 0.000000 14 O 3.554491 3.378087 2.257210 0.000000 15 C 2.695423 1.453348 5.407687 3.882096 0.000000 16 H 3.704317 2.006314 6.348757 4.618096 1.094480 17 H 2.959189 2.070998 4.909035 3.271183 1.094802 18 H 2.457205 2.105809 5.720862 4.550702 1.095652 19 C 4.432001 4.423119 2.666149 1.455917 4.509079 20 H 4.995517 4.513326 3.702484 2.002395 4.460144 21 H 5.208512 5.371752 2.518403 2.101688 5.570251 22 H 4.075572 4.442593 2.809888 2.085591 4.284740 16 17 18 19 20 16 H 0.000000 17 H 1.813549 0.000000 18 H 1.815974 1.806040 0.000000 19 C 5.231092 3.617644 5.115135 0.000000 20 H 4.984699 3.509419 5.212996 1.094608 0.000000 21 H 6.304816 4.704678 6.148021 1.095288 1.816071 22 H 5.115382 3.346542 4.690207 1.094433 1.817385 21 22 21 H 0.000000 22 H 1.800853 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0922658 0.9299602 0.5905070 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1530564906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000453 -0.000007 -0.000039 Rot= 1.000000 0.000024 -0.000045 0.000062 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204645293387 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.67D-05 Max=7.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.26D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.71D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.15D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935017 -0.000378816 0.000668830 2 6 0.000527202 0.000702740 -0.001092143 3 6 0.000454501 0.001038702 -0.001750269 4 6 0.000966127 -0.000608016 0.001214145 5 1 0.000011104 0.000003582 0.000084553 6 1 0.000003749 -0.000033548 -0.000107136 7 1 -0.000000190 0.000162506 -0.000330428 8 1 0.000117519 -0.000161588 0.000263780 9 6 0.001035758 -0.000852569 0.000180020 10 6 0.000085333 0.000901452 -0.000142854 11 8 -0.000310973 -0.001311904 0.000325420 12 8 0.001704216 -0.000886991 -0.000312871 13 8 -0.000688510 0.000443227 0.000823391 14 8 -0.000940400 0.001055027 0.000126623 15 6 -0.001842638 -0.000456926 0.000013175 16 1 -0.000220739 0.000063791 -0.000011051 17 1 -0.000249757 -0.000206936 0.000054686 18 1 -0.000185784 0.000061672 -0.000030249 19 6 -0.001105767 0.000390293 0.000019323 20 1 -0.000125604 0.000031989 0.000006563 21 1 -0.000076609 -0.000001708 -0.000008707 22 1 -0.000093553 0.000044021 0.000005200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842638 RMS 0.000648791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 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 15 Maximum DWI gradient std dev = 0.007609697 at pt 36 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17520 NET REACTION COORDINATE UP TO THIS POINT = 5.78285 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084223 0.905259 -0.640189 2 6 0 0.450241 1.279349 -0.718871 3 6 0 0.048838 2.552178 0.029003 4 6 0 -1.262587 2.266688 0.029749 5 1 0 -1.564389 0.786037 -1.632227 6 1 0 0.763889 1.467597 -1.772394 7 1 0 0.681422 3.332452 0.384614 8 1 0 -2.161869 2.729556 0.361030 9 6 0 -1.392072 -0.259683 0.262022 10 6 0 1.511805 0.430064 -0.072843 11 8 0 -1.303619 -0.345889 1.461190 12 8 0 -1.815957 -1.307360 -0.525224 13 8 0 2.338835 0.754877 0.741949 14 8 0 1.517220 -0.827208 -0.643269 15 6 0 -1.855281 -2.613052 0.111932 16 1 0 -2.448895 -3.210249 -0.587279 17 1 0 -0.826899 -2.980099 0.190683 18 1 0 -2.326649 -2.547060 1.098835 19 6 0 2.561555 -1.734143 -0.189803 20 1 0 2.488313 -2.558324 -0.906436 21 1 0 3.536799 -1.237448 -0.232686 22 1 0 2.335290 -2.052800 0.832493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581365 0.000000 3 C 2.108077 1.529880 0.000000 4 C 1.527783 2.114013 1.342141 0.000000 5 H 1.108563 2.266343 2.912291 2.246236 0.000000 6 H 2.239113 1.115223 2.220955 2.827167 2.430031 7 H 3.171591 2.342296 1.065574 2.245207 3.949119 8 H 2.343464 3.176855 2.242528 1.064284 2.847336 9 C 1.505273 2.593240 3.168136 2.540329 2.170576 10 C 2.699454 1.505176 2.579537 3.328808 3.467184 11 O 2.455463 3.235752 3.504154 2.979306 3.304313 12 O 2.333309 3.444447 4.322113 3.658966 2.381397 13 O 3.694624 2.444556 2.997110 3.970270 4.568680 14 O 3.125533 2.362571 3.745443 4.213369 3.616201 15 C 3.679501 4.599615 5.505647 4.916290 3.831516 16 H 4.336189 5.345915 6.310629 5.637809 4.224283 17 H 3.981528 4.538862 5.603493 5.267304 4.248608 18 H 4.060336 5.065233 5.726230 5.044536 4.375988 19 C 4.523382 3.717350 4.973345 5.538855 5.045325 20 H 4.983002 4.349328 5.739626 6.182753 5.304330 21 H 5.109902 4.012167 5.157094 5.948273 5.663509 22 H 4.755205 4.130782 5.203776 5.678653 5.416765 6 7 8 9 10 6 H 0.000000 7 H 2.852572 0.000000 8 H 3.834592 2.906603 0.000000 9 C 3.430818 4.149439 3.088356 0.000000 10 C 2.127047 3.053302 4.355662 3.003396 0.000000 11 O 4.244925 4.316201 3.377175 1.205512 3.298783 12 O 3.988913 5.347201 4.147504 1.377338 3.781176 13 O 3.051286 3.085222 4.929583 3.896066 1.205557 14 O 2.666189 4.365532 5.214871 3.099293 1.380634 15 C 5.202157 6.469794 5.357192 2.403213 4.542242 16 H 5.797303 7.317813 6.021874 3.247156 5.404042 17 H 5.115298 6.493145 5.866116 2.779419 4.143452 18 H 5.823474 6.642835 5.330496 2.608789 4.996982 19 C 3.998417 5.434632 6.522174 4.243741 2.408204 20 H 4.464478 6.295467 7.154882 4.659016 3.252524 21 H 4.168574 5.423856 6.968819 5.049211 2.628069 22 H 4.652735 5.651266 6.581615 4.175396 2.768100 11 12 13 14 15 11 O 0.000000 12 O 2.265559 0.000000 13 O 3.872527 4.808413 0.000000 14 O 3.552119 3.369651 2.257625 0.000000 15 C 2.695340 1.453391 5.415762 3.890158 0.000000 16 H 3.703031 2.006352 6.356998 4.627320 1.094495 17 H 2.963192 2.070945 4.927048 3.290183 1.094757 18 H 2.454189 2.105999 5.726857 4.557208 1.095683 19 C 4.426352 4.411038 2.667018 1.455609 4.513531 20 H 4.987912 4.498552 3.703622 2.002259 4.461712 21 H 5.205165 5.361200 2.520791 2.101327 5.575444 22 H 4.068226 4.430793 2.809139 2.085471 4.288820 16 17 18 19 20 16 H 0.000000 17 H 1.813578 0.000000 18 H 1.815969 1.805966 0.000000 19 C 5.238462 3.630260 5.120152 0.000000 20 H 4.990280 3.517413 5.215851 1.094624 0.000000 21 H 6.312386 4.717832 6.153703 1.095284 1.816033 22 H 5.122877 3.357267 4.695626 1.094453 1.817373 21 22 21 H 0.000000 22 H 1.800842 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0935719 0.9291218 0.5907859 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1735197449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000499 -0.000017 -0.000034 Rot= 1.000000 0.000028 -0.000042 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204911496032 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.70D-05 Max=7.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.25D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.70D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.13D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000732174 -0.000303782 0.000642111 2 6 0.000392510 0.000549838 -0.000930464 3 6 0.000382176 0.000883537 -0.001558797 4 6 0.000856542 -0.000451891 0.001035094 5 1 -0.000000010 0.000005468 0.000081166 6 1 -0.000005986 -0.000040592 -0.000091472 7 1 -0.000000785 0.000134303 -0.000294075 8 1 0.000108215 -0.000125571 0.000222977 9 6 0.000903110 -0.000758169 0.000183608 10 6 0.000086163 0.000800314 -0.000110767 11 8 -0.000159980 -0.001280535 0.000298635 12 8 0.001647798 -0.000809693 -0.000306734 13 8 -0.000602997 0.000511730 0.000705324 14 8 -0.000669922 0.000992872 0.000034007 15 6 -0.001745347 -0.000368018 -0.000007635 16 1 -0.000205540 0.000068733 -0.000012322 17 1 -0.000245175 -0.000188013 0.000052307 18 1 -0.000175652 0.000065461 -0.000033561 19 6 -0.001015273 0.000273624 0.000069411 20 1 -0.000121716 0.000020552 0.000013783 21 1 -0.000065873 -0.000019976 -0.000001599 22 1 -0.000094432 0.000039810 0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745347 RMS 0.000581196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 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 15 Maximum DWI gradient std dev = 0.008368601 at pt 36 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17522 NET REACTION COORDINATE UP TO THIS POINT = 5.95807 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080568 0.903630 -0.636642 2 6 0 0.452203 1.282080 -0.723758 3 6 0 0.051277 2.556858 0.020649 4 6 0 -1.258476 2.264317 0.035164 5 1 0 -1.564811 0.786423 -1.627225 6 1 0 0.763366 1.464857 -1.778646 7 1 0 0.682839 3.342259 0.366556 8 1 0 -2.156709 2.722732 0.375442 9 6 0 -1.387258 -0.263714 0.263011 10 6 0 1.512248 0.434321 -0.073462 11 8 0 -1.304023 -0.351254 1.462481 12 8 0 -1.809122 -1.310465 -0.526585 13 8 0 2.336454 0.757171 0.744749 14 8 0 1.514857 -0.823130 -0.643304 15 6 0 -1.864993 -2.614962 0.111875 16 1 0 -2.462980 -3.206311 -0.588602 17 1 0 -0.841028 -2.993216 0.194381 18 1 0 -2.338744 -2.542821 1.097242 19 6 0 2.556052 -1.732863 -0.189255 20 1 0 2.480300 -2.557359 -0.905304 21 1 0 3.532809 -1.239215 -0.232552 22 1 0 2.328913 -2.050228 0.833270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581202 0.000000 3 C 2.108617 1.529687 0.000000 4 C 1.527889 2.113569 1.342104 0.000000 5 H 1.108821 2.265011 2.908895 2.245340 0.000000 6 H 2.240367 1.114907 2.221936 2.831411 2.429735 7 H 3.172211 2.342288 1.065541 2.245102 3.944539 8 H 2.343401 3.176498 2.242453 1.064310 2.847861 9 C 1.505365 2.597462 3.175491 2.541543 2.169632 10 C 2.694460 1.505083 2.578460 3.322288 3.465032 11 O 2.455806 3.245266 3.517503 2.980020 3.302817 12 O 2.333478 3.445832 4.326284 3.660306 2.380763 13 O 3.688595 2.445904 2.997537 3.962136 4.565850 14 O 3.117367 2.359580 3.742622 4.205238 3.611526 15 C 3.681859 4.610273 5.516170 4.917429 3.831970 16 H 4.336471 5.353710 6.317182 5.636283 4.222246 17 H 3.991665 4.559999 5.624030 5.276483 4.257673 18 H 4.058003 5.072998 5.733932 5.040196 4.370991 19 C 4.514006 3.715072 4.971887 5.529777 5.039452 20 H 4.972967 4.345967 5.736964 6.173450 5.297638 21 H 5.102775 4.011028 5.157067 5.941617 5.659863 22 H 4.744520 4.129244 5.203193 5.667595 5.409409 6 7 8 9 10 6 H 0.000000 7 H 2.851844 0.000000 8 H 3.840467 2.906360 0.000000 9 C 3.432419 4.159214 3.086025 0.000000 10 C 2.128492 3.055755 4.347365 3.001267 0.000000 11 O 4.251736 4.334825 3.370180 1.205537 3.302671 12 O 3.985946 5.353075 4.147426 1.377359 3.779034 13 O 3.056623 3.091950 4.918164 3.891055 1.205412 14 O 2.662446 4.366067 5.204938 3.091380 1.380547 15 C 5.208384 6.484195 5.352152 2.404047 4.553925 16 H 5.800458 7.327501 6.014709 3.246737 5.414979 17 H 5.132381 6.518440 5.868208 2.784468 4.166253 18 H 5.827118 6.655678 5.317911 2.606837 5.006403 19 C 3.995660 5.438264 6.510094 4.232333 2.408241 20 H 4.459687 6.297141 7.142935 4.645834 3.252574 21 H 4.167999 5.428735 6.959690 5.040262 2.628440 22 H 4.650684 5.657411 6.565939 4.162542 2.768048 11 12 13 14 15 11 O 0.000000 12 O 2.265302 0.000000 13 O 3.872573 4.803874 0.000000 14 O 3.550083 3.361541 2.258111 0.000000 15 C 2.695032 1.453432 5.424386 3.899275 0.000000 16 H 3.701550 2.006392 6.365656 4.637427 1.094509 17 H 2.966886 2.070906 4.946181 3.310769 1.094709 18 H 2.450922 2.106185 5.733383 4.564766 1.095716 19 C 4.420098 4.398518 2.668493 1.455287 4.518232 20 H 4.979399 4.483003 3.705331 2.002067 4.463132 21 H 5.201591 5.350491 2.524270 2.100945 5.581001 22 H 4.059636 4.418120 2.808804 2.085360 4.292806 16 17 18 19 20 16 H 0.000000 17 H 1.813615 0.000000 18 H 1.815964 1.805870 0.000000 19 C 5.246066 3.643601 5.125441 0.000000 20 H 4.995744 3.525692 5.218582 1.094649 0.000000 21 H 6.320262 4.731727 6.159779 1.095270 1.816005 22 H 5.130349 3.368373 4.700995 1.094473 1.817345 21 22 21 H 0.000000 22 H 1.800856 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949133 0.9281629 0.5910261 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1883812768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000540 -0.000024 -0.000025 Rot= 1.000000 0.000033 -0.000037 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205149881492 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.73D-05 Max=7.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.25D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.70D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.10D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576415 -0.000246932 0.000604909 2 6 0.000288292 0.000432659 -0.000794913 3 6 0.000313667 0.000748106 -0.001373806 4 6 0.000751404 -0.000336632 0.000882225 5 1 -0.000007215 0.000005780 0.000076737 6 1 -0.000012795 -0.000042787 -0.000077816 7 1 -0.000002309 0.000110440 -0.000259224 8 1 0.000097866 -0.000097949 0.000188217 9 6 0.000792025 -0.000672074 0.000185131 10 6 0.000085941 0.000706317 -0.000098463 11 8 -0.000038200 -0.001230097 0.000276758 12 8 0.001549076 -0.000728177 -0.000285563 13 8 -0.000534120 0.000550378 0.000593085 14 8 -0.000444757 0.000915747 -0.000043859 15 6 -0.001639038 -0.000285705 -0.000031150 16 1 -0.000188676 0.000072100 -0.000014224 17 1 -0.000238300 -0.000167538 0.000048648 18 1 -0.000164615 0.000066682 -0.000036633 19 6 -0.000919982 0.000183818 0.000120667 20 1 -0.000114797 0.000011454 0.000020980 21 1 -0.000056633 -0.000032799 0.000005538 22 1 -0.000093247 0.000037208 0.000012758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639038 RMS 0.000520406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 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 23 Maximum DWI gradient std dev = 0.009261819 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17524 NET REACTION COORDINATE UP TO THIS POINT = 6.13331 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077350 0.902124 -0.632939 2 6 0 0.453816 1.284484 -0.728433 3 6 0 0.053550 2.561284 0.012454 4 6 0 -1.254501 2.262295 0.040334 5 1 0 -1.565716 0.786832 -1.622013 6 1 0 0.762369 1.461762 -1.784711 7 1 0 0.684199 3.351485 0.348871 8 1 0 -2.151503 2.716796 0.389078 9 6 0 -1.382523 -0.267699 0.264135 10 6 0 1.512748 0.438511 -0.074115 11 8 0 -1.303954 -0.356967 1.463817 12 8 0 -1.802033 -1.313519 -0.527993 13 8 0 2.334089 0.759853 0.747359 14 8 0 1.513181 -0.818952 -0.643680 15 6 0 -1.875169 -2.616612 0.111664 16 1 0 -2.477503 -3.201800 -0.590284 17 1 0 -0.855958 -3.006467 0.198248 18 1 0 -2.351489 -2.538114 1.095344 19 6 0 2.550512 -1.731922 -0.188318 20 1 0 2.471962 -2.556930 -0.903525 21 1 0 3.529074 -1.241938 -0.231874 22 1 0 2.321929 -2.047516 0.834456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581072 0.000000 3 C 2.109095 1.529492 0.000000 4 C 1.527987 2.113165 1.342077 0.000000 5 H 1.109081 2.263770 2.905544 2.244380 0.000000 6 H 2.241504 1.114610 2.222876 2.835385 2.429399 7 H 3.172756 2.342254 1.065511 2.245014 3.940044 8 H 2.343365 3.176167 2.242384 1.064333 2.848226 9 C 1.505443 2.601270 3.182577 2.543098 2.168675 10 C 2.689950 1.505038 2.577387 3.316166 3.463273 11 O 2.456226 3.254240 3.530646 2.981491 3.301385 12 O 2.333506 3.446542 4.330054 3.661862 2.379958 13 O 3.682849 2.447166 2.997682 3.954137 4.563237 14 O 3.110155 2.356667 3.739924 4.197859 3.607670 15 C 3.684081 4.620442 5.526338 4.918745 3.832079 16 H 4.336408 5.360827 6.323184 5.634691 4.219598 17 H 4.002120 4.581103 5.644606 5.286173 4.266875 18 H 4.055321 5.080173 5.741143 5.035907 4.365402 19 C 4.505249 3.713026 4.970588 5.521248 5.034177 20 H 4.963454 4.342813 5.734444 6.164603 5.291485 21 H 5.096763 4.010809 5.157854 5.936020 5.657321 22 H 4.733785 4.127310 5.202141 5.656497 5.401996 6 7 8 9 10 6 H 0.000000 7 H 2.851199 0.000000 8 H 3.845922 2.906140 0.000000 9 C 3.433565 4.168575 3.084502 0.000000 10 C 2.129847 3.057913 4.339570 2.999290 0.000000 11 O 4.257981 4.352985 3.364732 1.205562 3.306332 12 O 3.982170 5.358405 4.148082 1.377386 3.776690 13 O 3.061757 3.097981 4.906987 3.886203 1.205272 14 O 2.658444 4.366339 5.195961 3.084333 1.380440 15 C 5.214018 6.498063 5.347762 2.404858 4.565772 16 H 5.802778 7.336479 6.007928 3.246222 5.425901 17 H 5.149386 6.543571 5.871166 2.789706 4.189609 18 H 5.830080 6.667833 5.305929 2.604724 5.016000 19 C 3.993187 5.441758 6.498724 4.221070 2.408479 20 H 4.455230 6.298727 7.131579 4.632608 3.252795 21 H 4.168447 5.434162 6.951698 5.031794 2.629518 22 H 4.648365 5.662788 6.550467 4.149214 2.767780 11 12 13 14 15 11 O 0.000000 12 O 2.265034 0.000000 13 O 3.872461 4.799260 0.000000 14 O 3.548412 3.353898 2.258651 0.000000 15 C 2.694550 1.453466 5.433459 3.909354 0.000000 16 H 3.699949 2.006426 6.374590 4.648266 1.094523 17 H 2.970221 2.070884 4.966194 3.332700 1.094658 18 H 2.447550 2.106361 5.740411 4.573336 1.095751 19 C 4.413271 4.385783 2.670444 1.454966 4.523198 20 H 4.970079 4.467005 3.707489 2.001836 4.464495 21 H 5.197759 5.339805 2.528646 2.100553 5.586912 22 H 4.049824 4.404780 2.808746 2.085265 4.296735 16 17 18 19 20 16 H 0.000000 17 H 1.813656 0.000000 18 H 1.815957 1.805755 0.000000 19 C 5.253861 3.657586 5.131018 0.000000 20 H 5.001118 3.534266 5.221256 1.094682 0.000000 21 H 6.328387 4.746269 6.166247 1.095247 1.815986 22 H 5.137782 3.379839 4.706335 1.094494 1.817303 21 22 21 H 0.000000 22 H 1.800893 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0962957 0.9270886 0.5912311 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1981513148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000576 -0.000029 -0.000014 Rot= 1.000000 0.000036 -0.000031 0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205363047520 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.75D-05 Max=7.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.24D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.69D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.08D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000457540 -0.000205019 0.000559218 2 6 0.000208848 0.000342855 -0.000681379 3 6 0.000250265 0.000628504 -0.001197635 4 6 0.000653054 -0.000255187 0.000752511 5 1 -0.000011453 0.000005035 0.000071467 6 1 -0.000017245 -0.000041653 -0.000066045 7 1 -0.000004352 0.000090139 -0.000226193 8 1 0.000087331 -0.000077296 0.000158801 9 6 0.000697103 -0.000593891 0.000183719 10 6 0.000085439 0.000620272 -0.000098617 11 8 0.000060461 -0.001161825 0.000256793 12 8 0.001415418 -0.000645294 -0.000253802 13 8 -0.000474964 0.000562361 0.000488432 14 8 -0.000261137 0.000830835 -0.000106722 15 6 -0.001525806 -0.000212270 -0.000055904 16 1 -0.000170678 0.000073727 -0.000016476 17 1 -0.000229190 -0.000146277 0.000043950 18 1 -0.000152940 0.000065589 -0.000039273 19 6 -0.000822984 0.000119476 0.000170671 20 1 -0.000105626 0.000004621 0.000027827 21 1 -0.000048762 -0.000040762 0.000012462 22 1 -0.000090322 0.000036060 0.000016195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525806 RMS 0.000464498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 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 23 Maximum DWI gradient std dev = 0.010318978 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17525 NET REACTION COORDINATE UP TO THIS POINT = 6.30856 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074482 0.900693 -0.629131 2 6 0 0.455134 1.286621 -0.732935 3 6 0 0.055634 2.565449 0.004474 4 6 0 -1.250684 2.260517 0.045293 5 1 0 -1.566999 0.787197 -1.616648 6 1 0 0.760960 1.458479 -1.790606 7 1 0 0.685437 3.360147 0.331670 8 1 0 -2.146324 2.711534 0.402028 9 6 0 -1.377838 -0.271642 0.265389 10 6 0 1.513313 0.442629 -0.074872 11 8 0 -1.303398 -0.362975 1.465202 12 8 0 -1.794864 -1.316480 -0.529398 13 8 0 2.331731 0.762866 0.749748 14 8 0 1.512174 -0.814718 -0.644401 15 6 0 -1.885779 -2.617989 0.111259 16 1 0 -2.492340 -3.196745 -0.592402 17 1 0 -0.871618 -3.019689 0.202210 18 1 0 -2.364857 -2.533043 1.093101 19 6 0 2.544986 -1.731247 -0.186920 20 1 0 2.463462 -2.556996 -0.900993 21 1 0 3.525596 -1.245452 -0.230555 22 1 0 2.314386 -2.044557 0.836128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580961 0.000000 3 C 2.109510 1.529305 0.000000 4 C 1.528076 2.112801 1.342057 0.000000 5 H 1.109343 2.262608 2.902267 2.243384 0.000000 6 H 2.242542 1.114331 2.223776 2.839102 2.429047 7 H 3.173227 2.342207 1.065483 2.244941 3.935668 8 H 2.343348 3.175862 2.242322 1.064353 2.848463 9 C 1.505510 2.604731 3.189359 2.544885 2.167714 10 C 2.685834 1.505028 2.576332 3.310413 3.461808 11 O 2.456724 3.262730 3.543496 2.983560 3.300027 12 O 2.333400 3.446745 4.333444 3.663511 2.378969 13 O 3.677307 2.448323 2.997558 3.946253 4.560758 14 O 3.103813 2.353889 3.737389 4.191197 3.604538 15 C 3.686123 4.630174 5.536111 4.920114 3.831785 16 H 4.335974 5.367301 6.328611 5.632945 4.216293 17 H 4.012690 4.602073 5.665039 5.296121 4.276001 18 H 4.052369 5.086904 5.747914 5.031650 4.359279 19 C 4.497021 3.711218 4.969417 5.513185 5.029423 20 H 4.954449 4.339933 5.732098 6.156198 5.285868 21 H 5.091711 4.011423 5.159345 5.931338 5.655744 22 H 4.722913 4.124987 5.200554 5.645246 5.394449 6 7 8 9 10 6 H 0.000000 7 H 2.850632 0.000000 8 H 3.850985 2.905945 0.000000 9 C 3.434369 4.177486 3.083599 0.000000 10 C 2.131134 3.059831 4.332240 2.997451 0.000000 11 O 4.263749 4.370583 3.360575 1.205584 3.309787 12 O 3.977849 5.363224 4.149214 1.377419 3.774267 13 O 3.066692 3.103376 4.896038 3.881458 1.205138 14 O 2.654342 4.366430 5.187877 3.078120 1.380321 15 C 5.219187 6.511363 5.343805 2.405640 4.577756 16 H 5.804375 7.344727 6.001365 3.245635 5.436739 17 H 5.166297 6.568371 5.874668 2.794998 4.213350 18 H 5.832559 6.679353 5.294424 2.602546 5.025832 19 C 3.991104 5.445103 6.487954 4.209938 2.408867 20 H 4.451288 6.300271 7.120772 4.619402 3.253154 21 H 4.169918 5.440050 6.944680 5.023738 2.631186 22 H 4.645872 5.667344 6.535042 4.135395 2.767261 11 12 13 14 15 11 O 0.000000 12 O 2.264761 0.000000 13 O 3.872152 4.794652 0.000000 14 O 3.547104 3.346863 2.259225 0.000000 15 C 2.693960 1.453490 5.442907 3.920318 0.000000 16 H 3.698320 2.006449 6.383694 4.659709 1.094539 17 H 2.973166 2.070883 4.986879 3.355758 1.094604 18 H 2.444248 2.106519 5.747943 4.582895 1.095785 19 C 4.405875 4.373056 2.672718 1.454653 4.528454 20 H 4.960025 4.450877 3.709957 2.001580 4.465901 21 H 5.193607 5.329320 2.533703 2.100160 5.593181 22 H 4.038789 4.390979 2.808805 2.085189 4.300656 16 17 18 19 20 16 H 0.000000 17 H 1.813698 0.000000 18 H 1.815950 1.805623 0.000000 19 C 5.261821 3.672150 5.136914 0.000000 20 H 5.006444 3.543149 5.223950 1.094718 0.000000 21 H 6.336722 4.761376 6.173119 1.095216 1.815975 22 H 5.145177 3.391659 4.711684 1.094516 1.817252 21 22 21 H 0.000000 22 H 1.800948 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977317 0.9259006 0.5914046 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2034870941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000607 -0.000031 -0.000001 Rot= 1.000000 0.000039 -0.000024 0.000097 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205552929011 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.77D-05 Max=7.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.69D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366707 -0.000174594 0.000507254 2 6 0.000148988 0.000273453 -0.000585449 3 6 0.000192817 0.000522124 -0.001031706 4 6 0.000562724 -0.000200035 0.000642357 5 1 -0.000013491 0.000003686 0.000065565 6 1 -0.000019802 -0.000038396 -0.000055906 7 1 -0.000006579 0.000072776 -0.000195195 8 1 0.000077145 -0.000062136 0.000133899 9 6 0.000613863 -0.000522974 0.000178687 10 6 0.000084861 0.000542016 -0.000105270 11 8 0.000141315 -0.001078979 0.000236504 12 8 0.001254433 -0.000563304 -0.000215793 13 8 -0.000421002 0.000552859 0.000392351 14 8 -0.000114203 0.000742887 -0.000154573 15 6 -0.001407603 -0.000148965 -0.000080114 16 1 -0.000152048 0.000073549 -0.000018748 17 1 -0.000217986 -0.000124882 0.000038492 18 1 -0.000140839 0.000062550 -0.000041310 19 6 -0.000726371 0.000077139 0.000216987 20 1 -0.000094937 -0.000000172 0.000034017 21 1 -0.000042076 -0.000044630 0.000018907 22 1 -0.000085913 0.000036027 0.000019045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407603 RMS 0.000412248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.011563813 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17526 NET REACTION COORDINATE UP TO THIS POINT = 6.48381 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071887 0.899291 -0.625268 2 6 0 0.456204 1.288542 -0.737303 3 6 0 0.057515 2.569344 -0.003246 4 6 0 -1.247035 2.258881 0.050082 5 1 0 -1.568567 0.787465 -1.611181 6 1 0 0.759196 1.455144 -1.796352 7 1 0 0.686500 3.368263 0.315038 8 1 0 -2.141227 2.706742 0.414398 9 6 0 -1.373181 -0.275550 0.266762 10 6 0 1.513949 0.446680 -0.075789 11 8 0 -1.302326 -0.369225 1.466630 12 8 0 -1.787800 -1.319313 -0.530759 13 8 0 2.329384 0.766160 0.751891 14 8 0 1.511816 -0.810460 -0.645463 15 6 0 -1.896808 -2.619088 0.110623 16 1 0 -2.507385 -3.191188 -0.595031 17 1 0 -0.887949 -3.032738 0.206197 18 1 0 -2.378841 -2.527719 1.090476 19 6 0 2.539520 -1.730756 -0.184990 20 1 0 2.454953 -2.557507 -0.897608 21 1 0 3.522375 -1.249588 -0.228498 22 1 0 2.306328 -2.041237 0.838358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580863 0.000000 3 C 2.109866 1.529132 0.000000 4 C 1.528155 2.112476 1.342044 0.000000 5 H 1.109604 2.261512 2.899085 2.242374 0.000000 6 H 2.243496 1.114067 2.224641 2.842582 2.428696 7 H 3.173629 2.342156 1.065457 2.244880 3.931433 8 H 2.343346 3.175587 2.242269 1.064370 2.848602 9 C 1.505572 2.607907 3.195813 2.546803 2.166759 10 C 2.682038 1.505044 2.575299 3.304989 3.460559 11 O 2.457290 3.270771 3.555966 2.986069 3.298748 12 O 2.333167 3.446610 4.336486 3.665143 2.377790 13 O 3.671911 2.449364 2.997181 3.938467 4.558353 14 O 3.098254 2.351290 3.735038 4.185200 3.602046 15 C 3.687956 4.639527 5.545463 4.921427 3.831050 16 H 4.335157 5.373182 6.333455 5.630978 4.212318 17 H 4.023185 4.622814 5.685164 5.306086 4.284864 18 H 4.049234 5.093339 5.754312 5.027419 4.352693 19 C 4.489237 3.709638 4.968324 5.505494 5.025120 20 H 4.945929 4.337371 5.729938 6.148205 5.280789 21 H 5.087469 4.012779 5.161418 5.927414 5.655005 22 H 4.711819 4.122269 5.198357 5.633719 5.386707 6 7 8 9 10 6 H 0.000000 7 H 2.850136 0.000000 8 H 3.855692 2.905773 0.000000 9 C 3.434934 4.185927 3.083141 0.000000 10 C 2.132367 3.061545 4.325329 2.995743 0.000000 11 O 4.269104 4.387528 3.357458 1.205604 3.313029 12 O 3.973226 5.367578 4.150585 1.377458 3.771907 13 O 3.071437 3.108190 4.885296 3.876789 1.205012 14 O 2.650272 4.366398 5.180612 3.072700 1.380194 15 C 5.224009 6.524080 5.340083 2.406394 4.589874 16 H 5.805353 7.352246 5.994881 3.245004 5.447461 17 H 5.183085 6.592689 5.878409 2.800215 4.237332 18 H 5.834744 6.690307 5.283287 2.600408 5.035974 19 C 3.989486 5.448275 6.477657 4.198920 2.409346 20 H 4.447999 6.301800 7.110453 4.606266 3.253616 21 H 4.172397 5.446298 6.938461 5.016024 2.633329 22 H 4.643274 5.671014 6.519494 4.121063 2.766453 11 12 13 14 15 11 O 0.000000 12 O 2.264490 0.000000 13 O 3.871597 4.790155 0.000000 14 O 3.546127 3.340592 2.259811 0.000000 15 C 2.693334 1.453502 5.452689 3.932113 0.000000 16 H 3.696768 2.006452 6.392897 4.671657 1.094555 17 H 2.975685 2.070909 5.008057 3.379751 1.094549 18 H 2.441203 2.106650 5.756010 4.593438 1.095818 19 C 4.397885 4.360566 2.675161 1.454357 4.534040 20 H 4.949277 4.434936 3.712596 2.001313 4.467453 21 H 5.189049 5.319227 2.539218 2.099772 5.599828 22 H 4.026504 4.376933 2.808823 2.085135 4.304632 16 17 18 19 20 16 H 0.000000 17 H 1.813738 0.000000 18 H 1.815943 1.805478 0.000000 19 C 5.269938 3.687238 5.143173 0.000000 20 H 5.011776 3.552355 5.226751 1.094757 0.000000 21 H 6.345247 4.776980 6.180425 1.095180 1.815971 22 H 5.152555 3.403837 4.717100 1.094540 1.817196 21 22 21 H 0.000000 22 H 1.801016 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0992372 0.9245964 0.5915493 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2049926971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000635 -0.000031 0.000014 Rot= 1.000000 0.000041 -0.000015 0.000101 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205721052270 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.80D-05 Max=7.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.68D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.03D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296619 -0.000152429 0.000451179 2 6 0.000104249 0.000219002 -0.000503093 3 6 0.000141840 0.000427291 -0.000876871 4 6 0.000480735 -0.000164061 0.000548098 5 1 -0.000013956 0.000002100 0.000059225 6 1 -0.000020871 -0.000033938 -0.000047112 7 1 -0.000008724 0.000057864 -0.000166343 8 1 0.000067580 -0.000051094 0.000112685 9 6 0.000538874 -0.000458614 0.000169569 10 6 0.000084111 0.000470905 -0.000113903 11 8 0.000208656 -0.000986081 0.000214400 12 8 0.001073731 -0.000483727 -0.000175515 13 8 -0.000369478 0.000527636 0.000305383 14 8 0.000000997 0.000654815 -0.000187356 15 6 -0.001286271 -0.000096069 -0.000101915 16 1 -0.000133266 0.000071600 -0.000020696 17 1 -0.000204872 -0.000103895 0.000032587 18 1 -0.000128482 0.000058009 -0.000042599 19 6 -0.000631522 0.000052428 0.000257347 20 1 -0.000083365 -0.000003196 0.000039267 21 1 -0.000036372 -0.000045221 0.000024609 22 1 -0.000080213 0.000036673 0.000021054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286271 RMS 0.000363058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 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 23 Maximum DWI gradient std dev = 0.013014567 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17526 NET REACTION COORDINATE UP TO THIS POINT = 6.65907 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069503 0.897876 -0.621395 2 6 0 0.457067 1.290287 -0.741570 3 6 0 0.059182 2.572956 -0.010668 4 6 0 -1.243562 2.257295 0.054735 5 1 0 -1.570344 0.787594 -1.605667 6 1 0 0.757131 1.451861 -1.801965 7 1 0 0.687349 3.375842 0.299052 8 1 0 -2.136251 2.702239 0.426282 9 6 0 -1.368536 -0.279435 0.268233 10 6 0 1.514669 0.450672 -0.076906 11 8 0 -1.300679 -0.375680 1.468086 12 8 0 -1.781044 -1.321983 -0.532042 13 8 0 2.327061 0.769696 0.753763 14 8 0 1.512092 -0.806204 -0.646850 15 6 0 -1.908251 -2.619910 0.109721 16 1 0 -2.522544 -3.185193 -0.598228 17 1 0 -0.904893 -3.045473 0.210143 18 1 0 -2.393443 -2.522249 1.087438 19 6 0 2.534163 -1.730366 -0.182459 20 1 0 2.446580 -2.558406 -0.893271 21 1 0 3.519412 -1.254177 -0.225607 22 1 0 2.297809 -2.037446 0.841217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580773 0.000000 3 C 2.110168 1.528977 0.000000 4 C 1.528224 2.112190 1.342036 0.000000 5 H 1.109862 2.260477 2.896013 2.241370 0.000000 6 H 2.244379 1.113814 2.225474 2.845845 2.428358 7 H 3.173967 2.342107 1.065433 2.244828 3.927360 8 H 2.343353 3.175341 2.242223 1.064385 2.848672 9 C 1.505630 2.610854 3.201921 2.548765 2.165821 10 C 2.678507 1.505075 2.574280 3.299856 3.459469 11 O 2.457910 3.278368 3.567967 2.988876 3.297557 12 O 2.332820 3.446301 4.339217 3.666664 2.376422 13 O 3.666624 2.450288 2.996561 3.930768 4.555984 14 O 3.093407 2.348898 3.732881 4.179818 3.600129 15 C 3.689559 4.648555 5.554380 4.922597 3.829859 16 H 4.333972 5.378526 6.337729 5.628751 4.207690 17 H 4.033429 4.643221 5.704817 5.315844 4.293297 18 H 4.046008 5.099618 5.760410 5.023221 4.345730 19 C 4.481822 3.708271 4.967255 5.498082 5.021217 20 H 4.937879 4.335160 5.727961 6.140590 5.276259 21 H 5.083908 4.014782 5.163946 5.924099 5.654999 22 H 4.700440 4.119144 5.195475 5.621802 5.378726 6 7 8 9 10 6 H 0.000000 7 H 2.849709 0.000000 8 H 3.860077 2.905623 0.000000 9 C 3.435341 4.193884 3.082977 0.000000 10 C 2.133558 3.063074 4.318792 2.994169 0.000000 11 O 4.274076 4.403727 3.355164 1.205618 3.316028 12 O 3.968532 5.371521 4.151978 1.377501 3.769771 13 O 3.076000 3.112461 4.874743 3.872190 1.204894 14 O 2.646340 4.366285 5.174089 3.068042 1.380066 15 C 5.228587 6.536209 5.336428 2.407123 4.602139 16 H 5.805818 7.359056 5.988380 3.244367 5.458056 17 H 5.199704 6.616375 5.882104 2.805228 4.261420 18 H 5.836807 6.700769 5.272433 2.598412 5.046513 19 C 3.988385 5.451232 6.467714 4.188005 2.409862 20 H 4.445470 6.303319 7.100560 4.593247 3.254146 21 H 4.175852 5.452790 6.932872 5.008597 2.635834 22 H 4.640621 5.673729 6.503666 4.106215 2.765319 11 12 13 14 15 11 O 0.000000 12 O 2.264233 0.000000 13 O 3.870741 4.785910 0.000000 14 O 3.545417 3.335258 2.260388 0.000000 15 C 2.692743 1.453498 5.462791 3.944702 0.000000 16 H 3.695399 2.006428 6.402163 4.684040 1.094574 17 H 2.977727 2.070965 5.029569 3.404493 1.094494 18 H 2.438603 2.106748 5.764668 4.604972 1.095846 19 C 4.389246 4.348562 2.677632 1.454085 4.540010 20 H 4.937839 4.419506 3.715275 2.001051 4.469265 21 H 5.183978 5.309739 2.544981 2.099395 5.606889 22 H 4.012922 4.362885 2.808656 2.085102 4.308745 16 17 18 19 20 16 H 0.000000 17 H 1.813775 0.000000 18 H 1.815938 1.805323 0.000000 19 C 5.278226 3.702802 5.149856 0.000000 20 H 5.017181 3.561900 5.229756 1.094795 0.000000 21 H 6.353967 4.793026 6.188211 1.095141 1.815973 22 H 5.159954 3.416382 4.722659 1.094565 1.817136 21 22 21 H 0.000000 22 H 1.801094 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1008297 0.9231701 0.5916659 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2030913613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000658 -0.000029 0.000032 Rot= 1.000000 0.000043 -0.000006 0.000104 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205868748679 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.82D-05 Max=7.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.22D-07 Max=1.23D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.68D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241517 -0.000135730 0.000392998 2 6 0.000071018 0.000175343 -0.000430938 3 6 0.000097577 0.000342966 -0.000733697 4 6 0.000406781 -0.000141109 0.000466357 5 1 -0.000013341 0.000000546 0.000052621 6 1 -0.000020791 -0.000028955 -0.000039407 7 1 -0.000010569 0.000045062 -0.000139704 8 1 0.000058739 -0.000042982 0.000094407 9 6 0.000469818 -0.000400102 0.000156301 10 6 0.000082999 0.000406203 -0.000121229 11 8 0.000265728 -0.000888176 0.000189516 12 8 0.000880809 -0.000407477 -0.000136435 13 8 -0.000318951 0.000492161 0.000227789 14 8 0.000088818 0.000568312 -0.000204958 15 6 -0.001163640 -0.000053120 -0.000119543 16 1 -0.000114798 0.000067995 -0.000022027 17 1 -0.000190052 -0.000083791 0.000026554 18 1 -0.000116015 0.000052436 -0.000043025 19 6 -0.000539368 0.000040890 0.000289758 20 1 -0.000071446 -0.000004716 0.000043332 21 1 -0.000031463 -0.000043295 0.000029323 22 1 -0.000073371 0.000037538 0.000022008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163640 RMS 0.000316826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 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 23 Maximum DWI gradient std dev = 0.014682259 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17525 NET REACTION COORDINATE UP TO THIS POINT = 6.83432 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067285 0.896414 -0.617562 2 6 0 0.457757 1.291880 -0.745756 3 6 0 0.060627 2.576268 -0.017749 4 6 0 -1.240272 2.255681 0.059280 5 1 0 -1.572264 0.787560 -1.600161 6 1 0 0.754815 1.448715 -1.807454 7 1 0 0.687955 3.382883 0.283794 8 1 0 -2.131433 2.697876 0.437750 9 6 0 -1.363903 -0.283308 0.269773 10 6 0 1.515482 0.454610 -0.078249 11 8 0 -1.298368 -0.382318 1.469540 12 8 0 -1.774826 -1.324450 -0.533225 13 8 0 2.324791 0.773453 0.755337 14 8 0 1.512990 -0.801975 -0.648530 15 6 0 -1.920111 -2.620459 0.108531 16 1 0 -2.537733 -3.178840 -0.602028 17 1 0 -0.922386 -3.057743 0.213988 18 1 0 -2.408673 -2.516736 1.083969 19 6 0 2.528973 -1.729996 -0.179262 20 1 0 2.438492 -2.559633 -0.887901 21 1 0 3.516721 -1.259049 -0.221798 22 1 0 2.288900 -2.033087 0.844766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580689 0.000000 3 C 2.110419 1.528842 0.000000 4 C 1.528282 2.111941 1.342031 0.000000 5 H 1.110115 2.259497 2.893067 2.240389 0.000000 6 H 2.245200 1.113572 2.226279 2.848905 2.428042 7 H 3.174247 2.342064 1.065410 2.244783 3.923465 8 H 2.343365 3.175124 2.242185 1.064398 2.848694 9 C 1.505686 2.613610 3.207667 2.550697 2.164908 10 C 2.675207 1.505115 2.573266 3.294989 3.458504 11 O 2.458566 3.285490 3.579403 2.991863 3.296467 12 O 2.332373 3.445979 4.341682 3.667989 2.374862 13 O 3.661440 2.451094 2.995703 3.923157 4.553636 14 O 3.089224 2.346742 3.730921 4.175010 3.598752 15 C 3.690924 4.657301 5.562844 4.923550 3.828214 16 H 4.332453 5.383396 6.341460 5.626255 4.202467 17 H 4.043245 4.663167 5.723819 5.325173 4.301144 18 H 4.042786 5.105866 5.766274 5.019075 4.338492 19 C 4.474729 3.707099 4.966158 5.490876 5.017687 20 H 4.930295 4.333321 5.726158 6.133327 5.272303 21 H 5.080921 4.017341 5.166805 5.921259 5.655639 22 H 4.688748 4.115611 5.191848 5.609418 5.370503 6 7 8 9 10 6 H 0.000000 7 H 2.849351 0.000000 8 H 3.864165 2.905493 0.000000 9 C 3.435657 4.201343 3.082982 0.000000 10 C 2.134715 3.064419 4.312596 2.992741 0.000000 11 O 4.278659 4.419074 3.353532 1.205627 3.318712 12 O 3.963986 5.375109 4.153199 1.377549 3.768048 13 O 3.080373 3.116201 4.864380 3.867684 1.204785 14 O 2.642639 4.366114 5.168248 3.064117 1.379939 15 C 5.233011 6.547736 5.332703 2.407829 4.614568 16 H 5.805875 7.365186 5.981806 3.243766 5.468533 17 H 5.216071 6.639258 5.885492 2.809900 4.285467 18 H 5.838902 6.710804 5.261809 2.596663 5.057533 19 C 3.987837 5.453925 6.458028 4.177202 2.410366 20 H 4.443782 6.304819 7.091048 4.580401 3.254711 21 H 4.180241 5.459403 6.927763 5.001420 2.638596 22 H 4.637956 5.675426 6.487451 4.090882 2.763832 11 12 13 14 15 11 O 0.000000 12 O 2.263999 0.000000 13 O 3.869518 4.782097 0.000000 14 O 3.544865 3.331068 2.260938 0.000000 15 C 2.692245 1.453478 5.473225 3.958056 0.000000 16 H 3.694314 2.006371 6.411490 4.696808 1.094596 17 H 2.979207 2.071060 5.051266 3.429794 1.094438 18 H 2.436633 2.106804 5.773995 4.617510 1.095869 19 C 4.379877 4.337331 2.680004 1.453841 4.546438 20 H 4.925683 4.404943 3.717879 2.000803 4.471465 21 H 5.178259 5.301107 2.550796 2.099036 5.614419 22 H 3.997984 4.349126 2.808195 2.085091 4.313099 16 17 18 19 20 16 H 0.000000 17 H 1.813806 0.000000 18 H 1.815936 1.805160 0.000000 19 C 5.286718 3.718795 5.157040 0.000000 20 H 5.022744 3.571803 5.233080 1.094830 0.000000 21 H 6.362907 4.809458 6.196539 1.095101 1.815981 22 H 5.167431 3.429309 4.728459 1.094593 1.817075 21 22 21 H 0.000000 22 H 1.801177 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1025260 0.9216127 0.5917526 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1979704253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000678 -0.000025 0.000052 Rot= 1.000000 0.000044 0.000005 0.000106 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205997317742 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.18D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.84D-05 Max=7.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.48D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.22D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.98D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197088 -0.000122340 0.000334514 2 6 0.000046490 0.000139502 -0.000366402 3 6 0.000060108 0.000268560 -0.000602718 4 6 0.000340203 -0.000126225 0.000394252 5 1 -0.000012030 -0.000000798 0.000045901 6 1 -0.000019829 -0.000023926 -0.000032588 7 1 -0.000011956 0.000034139 -0.000115325 8 1 0.000050607 -0.000036843 0.000078444 9 6 0.000405364 -0.000346927 0.000139160 10 6 0.000081263 0.000347246 -0.000125003 11 8 0.000314839 -0.000790157 0.000161371 12 8 0.000683101 -0.000334981 -0.000101317 13 8 -0.000268792 0.000451150 0.000159736 14 8 0.000152648 0.000484433 -0.000207329 15 6 -0.001041667 -0.000019212 -0.000131574 16 1 -0.000097121 0.000062913 -0.000022527 17 1 -0.000173739 -0.000065019 0.000020708 18 1 -0.000103598 0.000046283 -0.000042508 19 6 -0.000450659 0.000038491 0.000312583 20 1 -0.000059606 -0.000004976 0.000046014 21 1 -0.000027185 -0.000039502 0.000032843 22 1 -0.000065530 0.000038192 0.000021767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041667 RMS 0.000273810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 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 15 Maximum DWI gradient std dev = 0.016555406 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17524 NET REACTION COORDINATE UP TO THIS POINT = 7.00955 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065202 0.894877 -0.613824 2 6 0 0.458299 1.293333 -0.749862 3 6 0 0.061841 2.579256 -0.024439 4 6 0 -1.237180 2.253975 0.063723 5 1 0 -1.574266 0.787347 -1.594736 6 1 0 0.752299 1.445769 -1.812808 7 1 0 0.688296 3.389370 0.269369 8 1 0 -2.126813 2.693538 0.448826 9 6 0 -1.359290 -0.287179 0.271337 10 6 0 1.516401 0.458493 -0.079821 11 8 0 -1.295268 -0.389135 1.470942 12 8 0 -1.769416 -1.326666 -0.534297 13 8 0 2.322616 0.777425 0.756584 14 8 0 1.514498 -0.797807 -0.650441 15 6 0 -1.932393 -2.620736 0.107041 16 1 0 -2.552873 -3.172235 -0.606435 17 1 0 -0.940347 -3.069379 0.217678 18 1 0 -2.424530 -2.511276 1.080068 19 6 0 2.524027 -1.729566 -0.175345 20 1 0 2.430855 -2.561114 -0.881438 21 1 0 3.514326 -1.264023 -0.217000 22 1 0 2.279713 -2.028098 0.849052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580610 0.000000 3 C 2.110624 1.528729 0.000000 4 C 1.528330 2.111729 1.342027 0.000000 5 H 1.110359 2.258574 2.890263 2.239444 0.000000 6 H 2.245964 1.113340 2.227058 2.851770 2.427753 7 H 3.174473 2.342029 1.065389 2.244743 3.919770 8 H 2.343379 3.174937 2.242153 1.064409 2.848687 9 C 1.505741 2.616199 3.213028 2.552543 2.164035 10 C 2.672128 1.505156 2.572245 3.290375 3.457649 11 O 2.459241 3.292061 3.590161 2.994940 3.295501 12 O 2.331844 3.445806 4.343926 3.669045 2.373113 13 O 3.656381 2.451779 2.994611 3.915661 4.551318 14 O 3.085672 2.344847 3.729161 4.170747 3.597898 15 C 3.692046 4.665793 5.570833 4.924226 3.826137 16 H 4.330660 5.387859 6.344690 5.623514 4.196748 17 H 4.052445 4.682478 5.741957 5.333845 4.308251 18 H 4.039668 5.112181 5.771958 5.015014 4.331101 19 C 4.467945 3.706107 4.964986 5.483834 5.014532 20 H 4.923201 4.331865 5.724515 6.126409 5.268964 21 H 5.078425 4.020363 5.169867 5.918777 5.656858 22 H 4.676777 4.111688 5.187451 5.596554 5.362087 6 7 8 9 10 6 H 0.000000 7 H 2.849060 0.000000 8 H 3.867971 2.905379 0.000000 9 C 3.435925 4.208281 3.083062 0.000000 10 C 2.135839 3.065571 4.306728 2.991478 0.000000 11 O 4.282805 4.433441 3.352471 1.205631 3.320967 12 O 3.959802 5.378404 4.154071 1.377600 3.766954 13 O 3.084534 3.119396 4.854237 3.863325 1.204688 14 O 2.639257 4.365903 5.163044 3.060894 1.379819 15 C 5.237352 6.558638 5.328802 2.408511 4.627176 16 H 5.805640 7.370676 5.975148 3.243249 5.478914 17 H 5.232063 6.661124 5.888322 2.814076 4.309292 18 H 5.841163 6.720457 5.251399 2.595262 5.069104 19 C 3.987864 5.456298 6.448547 4.166553 2.410817 20 H 4.442984 6.306277 7.081900 4.567808 3.255279 21 H 4.185495 5.465991 6.923010 4.994480 2.641512 22 H 4.635325 5.676054 6.470819 4.075156 2.761989 11 12 13 14 15 11 O 0.000000 12 O 2.263794 0.000000 13 O 3.867849 4.778943 0.000000 14 O 3.544299 3.328253 2.261444 0.000000 15 C 2.691876 1.453442 5.484023 3.972141 0.000000 16 H 3.693603 2.006273 6.420905 4.709920 1.094620 17 H 2.979990 2.071200 5.072992 3.455420 1.094384 18 H 2.435466 2.106810 5.784081 4.631045 1.095884 19 C 4.369672 4.327220 2.682175 1.453630 4.553417 20 H 4.912756 4.391656 3.720306 2.000580 4.474213 21 H 5.171728 5.293631 2.556472 2.098700 5.622493 22 H 3.981637 4.336024 2.807374 2.085101 4.317828 16 17 18 19 20 16 H 0.000000 17 H 1.813831 0.000000 18 H 1.815938 1.804991 0.000000 19 C 5.295474 3.735165 5.164819 0.000000 20 H 5.028582 3.582094 5.236865 1.094861 0.000000 21 H 6.372114 4.826217 6.205485 1.095061 1.815994 22 H 5.175073 3.442628 4.734632 1.094623 1.817016 21 22 21 H 0.000000 22 H 1.801263 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1043417 0.9199141 0.5918042 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1895887013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000692 -0.000019 0.000074 Rot= 1.000000 0.000045 0.000017 0.000107 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206108149466 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.85D-05 Max=7.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.40D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.21D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.95D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160312 -0.000110770 0.000277338 2 6 0.000028616 0.000109467 -0.000307700 3 6 0.000029377 0.000203825 -0.000484555 4 6 0.000280200 -0.000115758 0.000329552 5 1 -0.000010315 -0.000001847 0.000039192 6 1 -0.000018196 -0.000019181 -0.000026519 7 1 -0.000012775 0.000024972 -0.000093269 8 1 0.000043094 -0.000031955 0.000064328 9 6 0.000345094 -0.000298836 0.000118850 10 6 0.000078650 0.000293613 -0.000123862 11 8 0.000357448 -0.000696280 0.000129834 12 8 0.000488068 -0.000266409 -0.000072063 13 8 -0.000218933 0.000408375 0.000101358 14 8 0.000194903 0.000404050 -0.000194753 15 6 -0.000922600 0.000006732 -0.000137105 16 1 -0.000080732 0.000056595 -0.000022113 17 1 -0.000156176 -0.000048042 0.000015342 18 1 -0.000091434 0.000039940 -0.000041009 19 6 -0.000366191 0.000041846 0.000324672 20 1 -0.000048179 -0.000004214 0.000047156 21 1 -0.000023369 -0.000034369 0.000035007 22 1 -0.000056861 0.000038246 0.000020319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922600 RMS 0.000234538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 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 15 Maximum DWI gradient std dev = 0.018571606 at pt 36 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 7.18476 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063242 0.893248 -0.610248 2 6 0 0.458714 1.294649 -0.753868 3 6 0 0.062813 2.581891 -0.030675 4 6 0 -1.234315 2.252130 0.068046 5 1 0 -1.576292 0.786948 -1.589481 6 1 0 0.749650 1.443077 -1.817991 7 1 0 0.688354 3.395264 0.255914 8 1 0 -2.122449 2.689151 0.459473 9 6 0 -1.354721 -0.291054 0.272862 10 6 0 1.517436 0.462316 -0.081602 11 8 0 -1.291213 -0.396146 1.472221 12 8 0 -1.765126 -1.328572 -0.535261 13 8 0 2.320602 0.781618 0.757469 14 8 0 1.516585 -0.793748 -0.652477 15 6 0 -1.945091 -2.620738 0.105255 16 1 0 -2.567880 -3.165512 -0.611409 17 1 0 -0.958661 -3.080174 0.221162 18 1 0 -2.440992 -2.505958 1.075762 19 6 0 2.519432 -1.729002 -0.170676 20 1 0 2.423865 -2.562757 -0.873878 21 1 0 3.512269 -1.268887 -0.211177 22 1 0 2.270424 -2.022461 0.854091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580537 0.000000 3 C 2.110786 1.528639 0.000000 4 C 1.528368 2.111553 1.342024 0.000000 5 H 1.110592 2.257711 2.887622 2.238549 0.000000 6 H 2.246671 1.113119 2.227811 2.854438 2.427494 7 H 3.174651 2.342003 1.065369 2.244706 3.916302 8 H 2.343393 3.174781 2.242124 1.064418 2.848662 9 C 1.505794 2.618620 3.217972 2.554257 2.163215 10 C 2.669282 1.505195 2.571210 3.286025 3.456911 11 O 2.459916 3.297954 3.600109 2.998051 3.294692 12 O 2.331255 3.445946 4.345997 3.669763 2.371173 13 O 3.651508 2.452338 2.993286 3.908342 4.549063 14 O 3.082733 2.343240 3.727603 4.167010 3.597563 15 C 3.692926 4.674038 5.578307 4.924574 3.823672 16 H 4.328680 5.391994 6.347475 5.620578 4.190681 17 H 4.060821 4.700926 5.758976 5.341619 4.314455 18 H 4.036760 5.118638 5.777495 5.011084 4.323708 19 C 4.461498 3.705284 4.963705 5.476952 5.011782 20 H 4.916644 4.330796 5.723020 6.119855 5.266295 21 H 5.076355 4.023733 5.172989 5.916551 5.658588 22 H 4.664652 4.107437 5.182317 5.583295 5.353601 6 7 8 9 10 6 H 0.000000 7 H 2.848837 0.000000 8 H 3.871498 2.905279 0.000000 9 C 3.436168 4.214663 3.083156 0.000000 10 C 2.136922 3.066509 4.301199 2.990400 0.000000 11 O 4.286416 4.446671 3.351965 1.205628 3.322624 12 O 3.956202 5.381464 4.154428 1.377657 3.766736 13 O 3.088432 3.122009 4.844397 3.859205 1.204603 14 O 2.636286 4.365657 5.158448 3.058324 1.379708 15 C 5.241670 6.568867 5.324645 2.409162 4.639960 16 H 5.805251 7.375574 5.968440 3.242869 5.489229 17 H 5.247502 6.681704 5.890356 2.817575 4.332661 18 H 5.843704 6.729739 5.241225 2.594308 5.081269 19 C 3.988466 5.458290 6.439271 4.156137 2.411183 20 H 4.443091 6.307650 7.073141 4.555585 3.255822 21 H 4.191499 5.472383 6.918517 4.987789 2.644468 22 H 4.632789 5.675606 6.453862 4.059220 2.759824 11 12 13 14 15 11 O 0.000000 12 O 2.263624 0.000000 13 O 3.865644 4.776738 0.000000 14 O 3.543466 3.327071 2.261894 0.000000 15 C 2.691646 1.453390 5.495229 3.986885 0.000000 16 H 3.693342 2.006131 6.430467 4.723325 1.094647 17 H 2.979890 2.071394 5.094568 3.481067 1.094331 18 H 2.435257 2.106758 5.795018 4.645523 1.095890 19 C 4.358512 4.318646 2.684063 1.453456 4.561063 20 H 4.898998 4.380128 3.722472 2.000392 4.477705 21 H 5.164198 5.287674 2.561818 2.098394 5.631200 22 H 3.963867 4.324054 2.806191 2.085127 4.323107 16 17 18 19 20 16 H 0.000000 17 H 1.813847 0.000000 18 H 1.815945 1.804818 0.000000 19 C 5.304578 3.751844 5.173303 0.000000 20 H 5.034850 3.592814 5.241293 1.094885 0.000000 21 H 6.381660 4.843232 6.215132 1.095021 1.816011 22 H 5.182995 3.456349 4.741344 1.094655 1.816959 21 22 21 H 0.000000 22 H 1.801347 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1062899 0.9180643 0.5918127 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1777400336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000699 -0.000010 0.000097 Rot= 1.000000 0.000046 0.000029 0.000105 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206202822166 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.17D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.87D-05 Max=7.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=4.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.21D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.93D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129310 -0.000100226 0.000222950 2 6 0.000015999 0.000084051 -0.000253834 3 6 0.000005223 0.000148748 -0.000379961 4 6 0.000225943 -0.000107331 0.000270742 5 1 -0.000008417 -0.000002590 0.000032606 6 1 -0.000016059 -0.000014919 -0.000021141 7 1 -0.000012974 0.000017519 -0.000073625 8 1 0.000036068 -0.000027816 0.000051770 9 6 0.000289393 -0.000255931 0.000096604 10 6 0.000074984 0.000245180 -0.000117233 11 8 0.000394237 -0.000609862 0.000095017 12 8 0.000303251 -0.000201833 -0.000049566 13 8 -0.000169665 0.000366690 0.000052746 14 8 0.000217239 0.000328289 -0.000168256 15 6 -0.000809095 0.000025763 -0.000135925 16 1 -0.000066144 0.000049347 -0.000020844 17 1 -0.000137665 -0.000033351 0.000010706 18 1 -0.000079794 0.000033716 -0.000038540 19 6 -0.000286956 0.000048213 0.000325532 20 1 -0.000037428 -0.000002703 0.000046671 21 1 -0.000019831 -0.000028328 0.000035720 22 1 -0.000047621 0.000037373 0.000017860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809095 RMS 0.000199739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 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 15 Maximum DWI gradient std dev = 0.020557842 at pt 36 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17517 NET REACTION COORDINATE UP TO THIS POINT = 7.35993 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061403 0.891520 -0.606921 2 6 0 0.459022 1.295817 -0.757721 3 6 0 0.063523 2.584138 -0.036373 4 6 0 -1.231723 2.250119 0.072191 5 1 0 -1.578266 0.786362 -1.584519 6 1 0 0.746956 1.440688 -1.822932 7 1 0 0.688110 3.400516 0.243612 8 1 0 -2.118429 2.684678 0.469570 9 6 0 -1.350232 -0.294926 0.274263 10 6 0 1.518589 0.466057 -0.083534 11 8 0 -1.286007 -0.403373 1.473278 12 8 0 -1.762309 -1.330091 -0.536130 13 8 0 2.318842 0.786044 0.757953 14 8 0 1.519185 -0.789870 -0.654473 15 6 0 -1.958175 -2.620459 0.103201 16 1 0 -2.582658 -3.158839 -0.616854 17 1 0 -0.977156 -3.089890 0.224386 18 1 0 -2.457979 -2.500872 1.071116 19 6 0 2.515325 -1.728229 -0.165264 20 1 0 2.417763 -2.564435 -0.865301 21 1 0 3.510602 -1.273381 -0.204354 22 1 0 2.261299 -2.016242 0.859852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580472 0.000000 3 C 2.110910 1.528572 0.000000 4 C 1.528396 2.111414 1.342020 0.000000 5 H 1.110812 2.256919 2.885173 2.237714 0.000000 6 H 2.247316 1.112909 2.228531 2.856893 2.427270 7 H 3.174785 2.341987 1.065351 2.244673 3.913096 8 H 2.343406 3.174655 2.242097 1.064424 2.848624 9 C 1.505842 2.620850 3.222453 2.555804 2.162465 10 C 2.666705 1.505229 2.570157 3.281973 3.456308 11 O 2.460574 3.302988 3.609085 3.001168 3.294086 12 O 2.330630 3.446565 4.347943 3.670080 2.369043 13 O 3.646925 2.452767 2.991748 3.901320 4.546935 14 O 3.080385 2.341943 3.726249 4.163781 3.597735 15 C 3.693571 4.682013 5.585210 4.924553 3.820885 16 H 4.326630 5.395890 6.349883 5.617530 4.184471 17 H 4.068144 4.718216 5.774564 5.348239 4.319583 18 H 4.034174 5.125270 5.782891 5.007342 4.316503 19 C 4.455461 3.704624 4.962303 5.470285 5.009485 20 H 4.910701 4.330102 5.721658 6.113720 5.264348 21 H 5.074652 4.027298 5.176004 5.914489 5.660740 22 H 4.652618 4.102984 5.176575 5.569870 5.345259 6 7 8 9 10 6 H 0.000000 7 H 2.848682 0.000000 8 H 3.874726 2.905192 0.000000 9 C 3.436390 4.220434 3.083231 0.000000 10 C 2.137950 3.067209 4.296057 2.989523 0.000000 11 O 4.289347 4.458563 3.352076 1.205621 3.323452 12 O 3.953414 5.384347 4.154109 1.377720 3.767663 13 O 3.091981 3.123987 4.835012 3.855457 1.204531 14 O 2.633823 4.365384 5.154434 3.056317 1.379610 15 C 5.246011 6.578349 5.320187 2.409764 4.652885 16 H 5.804877 7.379936 5.961755 3.242678 5.499503 17 H 5.262148 6.700660 5.891371 2.820194 4.355263 18 H 5.846624 6.738621 5.231356 2.593892 5.094014 19 C 3.989615 5.459846 6.430275 4.146091 2.411442 20 H 4.444059 6.308885 7.064850 4.543904 3.256310 21 H 4.198059 5.478362 6.914217 4.981381 2.647330 22 H 4.630435 5.674147 6.436846 4.043389 2.757426 11 12 13 14 15 11 O 0.000000 12 O 2.263491 0.000000 13 O 3.862815 4.775822 0.000000 14 O 3.542006 3.327769 2.262279 0.000000 15 C 2.691540 1.453326 5.506890 4.002144 0.000000 16 H 3.693582 2.005943 6.440256 4.736935 1.094674 17 H 2.978673 2.071651 5.115776 3.506309 1.094280 18 H 2.436135 2.106638 5.806884 4.660796 1.095885 19 C 4.346285 4.312101 2.685611 1.453320 4.569502 20 H 4.884368 4.370922 3.724306 2.000243 4.482183 21 H 5.155466 5.283643 2.566624 2.098126 5.640632 22 H 3.944746 4.313814 2.804728 2.085162 4.329152 16 17 18 19 20 16 H 0.000000 17 H 1.813856 0.000000 18 H 1.815959 1.804641 0.000000 19 C 5.314134 3.768737 5.182603 0.000000 20 H 5.041751 3.604025 5.246581 1.094903 0.000000 21 H 6.391630 4.860401 6.225554 1.094984 1.816031 22 H 5.191350 3.470466 4.748798 1.094689 1.816907 21 22 21 H 0.000000 22 H 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1083793 0.9160589 0.5917669 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1621813837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000697 0.000001 0.000120 Rot= 1.000000 0.000047 0.000041 0.000102 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206283186111 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.88D-05 Max=7.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.34D-07 Max=4.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.21D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.91D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103130 -0.000090551 0.000172772 2 6 0.000007755 0.000062727 -0.000204542 3 6 -0.000012636 0.000103431 -0.000289750 4 6 0.000176713 -0.000099742 0.000217097 5 1 -0.000006501 -0.000003088 0.000026246 6 1 -0.000013560 -0.000011234 -0.000016465 7 1 -0.000012558 0.000011777 -0.000056503 8 1 0.000029375 -0.000024132 0.000040648 9 6 0.000239203 -0.000218669 0.000074244 10 6 0.000070287 0.000202212 -0.000105383 11 8 0.000425191 -0.000533203 0.000057166 12 8 0.000136244 -0.000141419 -0.000033563 13 8 -0.000121600 0.000328124 0.000013864 14 8 0.000221132 0.000258807 -0.000130121 15 6 -0.000704249 0.000038834 -0.000128644 16 1 -0.000053855 0.000041560 -0.000018929 17 1 -0.000118642 -0.000021435 0.000006992 18 1 -0.000069027 0.000027842 -0.000035161 19 6 -0.000214275 0.000055401 0.000315603 20 1 -0.000027568 -0.000000805 0.000044568 21 1 -0.000016348 -0.000021764 0.000034981 22 1 -0.000038211 0.000035328 0.000014878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704249 RMS 0.000170255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 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 39 Maximum DWI gradient std dev = 0.022131094 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17512 NET REACTION COORDINATE UP TO THIS POINT = 7.53505 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059695 0.889697 -0.603950 2 6 0 0.459246 1.296826 -0.761334 3 6 0 0.063944 2.585963 -0.041432 4 6 0 -1.229477 2.247939 0.076057 5 1 0 -1.580092 0.785589 -1.580013 6 1 0 0.744343 1.438648 -1.827515 7 1 0 0.687538 3.405064 0.232690 8 1 0 -2.114880 2.680128 0.478893 9 6 0 -1.345874 -0.298776 0.275436 10 6 0 1.519858 0.469680 -0.085515 11 8 0 -1.279461 -0.410823 1.473990 12 8 0 -1.761315 -1.331143 -0.536924 13 8 0 2.317461 0.790708 0.758005 14 8 0 1.522169 -0.786270 -0.656199 15 6 0 -1.971563 -2.619893 0.100936 16 1 0 -2.597098 -3.152409 -0.622599 17 1 0 -0.995583 -3.098271 0.227287 18 1 0 -2.475319 -2.496105 1.066252 19 6 0 2.511876 -1.727186 -0.159196 20 1 0 2.412824 -2.565986 -0.855928 21 1 0 3.509384 -1.277197 -0.196662 22 1 0 2.252711 -2.009620 0.866222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580413 0.000000 3 C 2.110997 1.528528 0.000000 4 C 1.528416 2.111309 1.342014 0.000000 5 H 1.111013 2.256213 2.882955 2.236954 0.000000 6 H 2.247890 1.112715 2.229207 2.859108 2.427085 7 H 3.174879 2.341980 1.065335 2.244642 3.910203 8 H 2.343418 3.174558 2.242071 1.064426 2.848573 9 C 1.505885 2.622842 3.226409 2.557158 2.161804 10 C 2.664448 1.505257 2.569102 3.278285 3.455866 11 O 2.461196 3.306939 3.616901 3.004286 3.293739 12 O 2.329999 3.447821 4.349805 3.669935 2.366734 13 O 3.642787 2.453061 2.990047 3.894784 4.545027 14 O 3.078574 2.340971 3.725093 4.161031 3.598360 15 C 3.693994 4.689673 5.591466 4.924135 3.817872 16 H 4.324648 5.399646 6.351993 5.614469 4.178369 17 H 4.074181 4.734002 5.788378 5.353460 4.323464 18 H 4.032025 5.132063 5.788112 5.003855 4.309718 19 C 4.449944 3.704120 4.960796 5.463944 5.007690 20 H 4.905469 4.329749 5.720421 6.108095 5.263148 21 H 5.073243 4.030854 5.178722 5.912509 5.663171 22 H 4.641064 4.098541 5.170485 5.556689 5.337380 6 7 8 9 10 6 H 0.000000 7 H 2.848590 0.000000 8 H 3.877621 2.905115 0.000000 9 C 3.436576 4.225521 3.083283 0.000000 10 C 2.138898 3.067653 4.291382 2.988851 0.000000 11 O 4.291417 4.468882 3.352928 1.205611 3.323180 12 O 3.951669 5.387100 4.152973 1.377788 3.769990 13 O 3.095067 3.125294 4.826330 3.852255 1.204473 14 O 2.631968 4.365091 5.150969 3.054712 1.379527 15 C 5.250412 6.586978 5.315413 2.410295 4.665859 16 H 5.804727 7.383820 5.955192 3.242722 5.509747 17 H 5.275717 6.717610 5.891182 2.821735 4.376706 18 H 5.849991 6.747021 5.221906 2.594088 5.107239 19 C 3.991236 5.460932 6.421717 4.136604 2.411586 20 H 4.445774 6.309924 7.057164 4.532994 3.256715 21 H 4.204872 5.483678 6.910075 4.975310 2.649933 22 H 4.628384 5.671854 6.420250 4.028129 2.754960 11 12 13 14 15 11 O 0.000000 12 O 2.263393 0.000000 13 O 3.859295 4.776558 0.000000 14 O 3.539463 3.330522 2.262592 0.000000 15 C 2.691519 1.453254 5.519027 4.017659 0.000000 16 H 3.694340 2.005713 6.450359 4.750589 1.094701 17 H 2.976110 2.071981 5.136349 3.530577 1.094232 18 H 2.438182 2.106446 5.819699 4.676568 1.095869 19 C 4.332937 4.308096 2.686791 1.453222 4.578844 20 H 4.868903 4.364635 3.725758 2.000137 4.487911 21 H 5.145359 5.281946 2.570662 2.097905 5.650856 22 H 3.924509 4.305990 2.803166 2.085196 4.336194 16 17 18 19 20 16 H 0.000000 17 H 1.813859 0.000000 18 H 1.815980 1.804462 0.000000 19 C 5.324248 3.785699 5.192791 0.000000 20 H 5.049520 3.615788 5.252962 1.094912 0.000000 21 H 6.402106 4.877579 6.236775 1.094950 1.816054 22 H 5.200307 3.484941 4.757200 1.094722 1.816860 21 22 21 H 0.000000 22 H 1.801497 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1106088 0.9139056 0.5916544 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1428369723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000681 0.000015 0.000140 Rot= 1.000000 0.000047 0.000053 0.000096 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206351418165 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.88D-05 Max=7.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.34D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.21D-07 Max=1.25D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.89D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081501 -0.000082067 0.000128184 2 6 0.000003273 0.000045438 -0.000160199 3 6 -0.000024694 0.000067868 -0.000214560 4 6 0.000132063 -0.000092763 0.000168703 5 1 -0.000004706 -0.000003439 0.000020234 6 1 -0.000010851 -0.000008133 -0.000012554 7 1 -0.000011620 0.000007726 -0.000042013 8 1 0.000022896 -0.000020778 0.000030992 9 6 0.000195770 -0.000187783 0.000054073 10 6 0.000064893 0.000165261 -0.000089434 11 8 0.000449648 -0.000467634 0.000016660 12 8 -0.000005802 -0.000085704 -0.000022611 13 8 -0.000075713 0.000294044 -0.000015704 14 8 0.000208800 0.000197889 -0.000084370 15 6 -0.000611378 0.000046893 -0.000116728 16 1 -0.000044254 0.000033736 -0.000016672 17 1 -0.000099774 -0.000012649 0.000004289 18 1 -0.000059528 0.000022486 -0.000031000 19 6 -0.000149801 0.000061675 0.000296592 20 1 -0.000018793 0.000001024 0.000041011 21 1 -0.000012719 -0.000015100 0.000032947 22 1 -0.000029211 0.000032008 0.000012160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611378 RMS 0.000146847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 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 39 Maximum DWI gradient std dev = 0.022680202 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17505 NET REACTION COORDINATE UP TO THIS POINT = 7.71010 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058124 0.887797 -0.601454 2 6 0 0.459418 1.297669 -0.764589 3 6 0 0.064044 2.587349 -0.045749 4 6 0 -1.227663 2.245610 0.079500 5 1 0 -1.581646 0.784623 -1.576147 6 1 0 0.741974 1.437010 -1.831591 7 1 0 0.686608 3.408864 0.223393 8 1 0 -2.111963 2.675548 0.487139 9 6 0 -1.341707 -0.302565 0.276274 10 6 0 1.521225 0.473136 -0.087405 11 8 0 -1.271469 -0.418462 1.474231 12 8 0 -1.762394 -1.331661 -0.537662 13 8 0 2.316603 0.795584 0.757610 14 8 0 1.525330 -0.783058 -0.657383 15 6 0 -1.985097 -2.619048 0.098553 16 1 0 -2.611078 -3.146413 -0.628401 17 1 0 -1.013617 -3.105109 0.229793 18 1 0 -2.492713 -2.491737 1.061355 19 6 0 2.509244 -1.725841 -0.152656 20 1 0 2.409304 -2.567225 -0.846139 21 1 0 3.508653 -1.280019 -0.188363 22 1 0 2.245091 -2.002901 0.872988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580361 0.000000 3 C 2.111053 1.528504 0.000000 4 C 1.528429 2.111236 1.342006 0.000000 5 H 1.111191 2.255612 2.881013 2.236281 0.000000 6 H 2.248383 1.112541 2.229821 2.861044 2.426947 7 H 3.174940 2.341980 1.065322 2.244616 3.907680 8 H 2.343429 3.174487 2.242043 1.064426 2.848505 9 C 1.505918 2.624537 3.229774 2.558305 2.161252 10 C 2.662561 1.505279 2.568075 3.275043 3.455602 11 O 2.461768 3.309591 3.623373 3.007403 3.293696 12 O 2.329391 3.449829 4.351608 3.669290 2.364271 13 O 3.639278 2.453225 2.988282 3.888988 4.543444 14 O 3.077193 2.340317 3.724123 4.158701 3.599312 15 C 3.694219 4.696950 5.596997 4.923309 3.814757 16 H 4.322874 5.403365 6.353879 5.611494 4.172648 17 H 4.078756 4.747955 5.800116 5.357106 4.325978 18 H 4.030413 5.138944 5.793082 5.000684 4.303602 19 C 4.445069 3.703763 4.959237 5.458093 5.006409 20 H 4.901031 4.329678 5.719309 6.103090 5.262649 21 H 5.072034 4.034147 5.180946 5.910541 5.665671 22 H 4.630480 4.094392 5.164440 5.544320 5.330334 6 7 8 9 10 6 H 0.000000 7 H 2.848549 0.000000 8 H 3.880134 2.905050 0.000000 9 C 3.436706 4.229843 3.083329 0.000000 10 C 2.139735 3.067846 4.287280 2.988370 0.000000 11 O 4.292458 4.477398 3.354650 1.205598 3.321565 12 O 3.951158 5.389749 4.150920 1.377863 3.773881 13 O 3.097555 3.125941 4.818673 3.849785 1.204429 14 O 2.630800 4.364794 5.147988 3.053275 1.379461 15 C 5.254901 6.594644 5.310352 2.410732 4.678727 16 H 5.805031 7.387283 5.948846 3.243024 5.519940 17 H 5.287934 6.732210 5.889701 2.822065 4.396575 18 H 5.853836 6.754803 5.213015 2.594926 5.120725 19 C 3.993205 5.461557 6.413821 4.127895 2.411625 20 H 4.448033 6.310723 7.050258 4.523116 3.257016 21 H 4.211526 5.488087 6.906094 4.969637 2.652096 22 H 4.626780 5.669043 6.404739 4.014016 2.752653 11 12 13 14 15 11 O 0.000000 12 O 2.263328 0.000000 13 O 3.855089 4.779238 0.000000 14 O 3.535363 3.335330 2.262836 0.000000 15 C 2.691531 1.453180 5.531609 4.033039 0.000000 16 H 3.695582 2.005448 6.460836 4.764048 1.094726 17 H 2.972067 2.072383 5.156002 3.553203 1.094191 18 H 2.441387 2.106181 5.833374 4.692368 1.095842 19 C 4.318540 4.307028 2.687615 1.453161 4.589121 20 H 4.852771 4.361747 3.726807 2.000073 4.495096 21 H 5.133816 5.282860 2.573708 2.097742 5.661856 22 H 3.903605 4.301213 2.801775 2.085212 4.344408 16 17 18 19 20 16 H 0.000000 17 H 1.813859 0.000000 18 H 1.816008 1.804285 0.000000 19 C 5.334984 3.802525 5.203844 0.000000 20 H 5.058370 3.628131 5.260609 1.094913 0.000000 21 H 6.413125 4.894562 6.248716 1.094921 1.816078 22 H 5.210006 3.499676 4.766679 1.094753 1.816817 21 22 21 H 0.000000 22 H 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1129612 0.9116328 0.5914650 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1200311985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000649 0.000031 0.000154 Rot= 1.000000 0.000046 0.000062 0.000088 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206409985267 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.15D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.88D-05 Max=7.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.35D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.21D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064473 -0.000075245 0.000090408 2 6 0.000001956 0.000032310 -0.000121599 3 6 -0.000031891 0.000041605 -0.000154419 4 6 0.000092121 -0.000086742 0.000126303 5 1 -0.000003120 -0.000003743 0.000014735 6 1 -0.000008123 -0.000005560 -0.000009448 7 1 -0.000010357 0.000005204 -0.000030207 8 1 0.000016656 -0.000017776 0.000022906 9 6 0.000160171 -0.000163879 0.000038203 10 6 0.000059485 0.000134974 -0.000071311 11 8 0.000466627 -0.000413591 -0.000025518 12 8 -0.000117533 -0.000035980 -0.000014463 13 8 -0.000033389 0.000265230 -0.000037039 14 8 0.000184203 0.000147883 -0.000036563 15 6 -0.000533298 0.000051050 -0.000102338 16 1 -0.000037450 0.000026489 -0.000014385 17 1 -0.000082080 -0.000006978 0.000002533 18 1 -0.000051609 0.000017804 -0.000026300 19 6 -0.000095340 0.000065859 0.000271603 20 1 -0.000011297 0.000002359 0.000036395 21 1 -0.000008924 -0.000008857 0.000029984 22 1 -0.000021281 0.000027587 0.000010519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533298 RMS 0.000129791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 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 11 Maximum DWI gradient std dev = 0.021560294 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17499 NET REACTION COORDINATE UP TO THIS POINT = 7.88509 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056688 0.885848 -0.599527 2 6 0 0.459576 1.298360 -0.767368 3 6 0 0.063802 2.588309 -0.049248 4 6 0 -1.226359 2.243173 0.082382 5 1 0 -1.582801 0.783458 -1.573080 6 1 0 0.740012 1.435821 -1.835019 7 1 0 0.685295 3.411921 0.215893 8 1 0 -2.109825 2.671003 0.494018 9 6 0 -1.337780 -0.306244 0.276696 10 6 0 1.522668 0.476380 -0.089058 11 8 0 -1.262101 -0.426200 1.473910 12 8 0 -1.765565 -1.331629 -0.538355 13 8 0 2.316392 0.800605 0.756787 14 8 0 1.528417 -0.780317 -0.657793 15 6 0 -1.998563 -2.617953 0.096165 16 1 0 -2.624513 -3.140980 -0.633974 17 1 0 -1.030924 -3.110342 0.231834 18 1 0 -2.509762 -2.487811 1.056649 19 6 0 2.507514 -1.724208 -0.145910 20 1 0 2.407329 -2.567996 -0.836421 21 1 0 3.508400 -1.281628 -0.179822 22 1 0 2.238803 -1.996463 0.879866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580315 0.000000 3 C 2.111084 1.528496 0.000000 4 C 1.528437 2.111190 1.341998 0.000000 5 H 1.111344 2.255128 2.879384 2.235705 0.000000 6 H 2.248787 1.112393 2.230351 2.862667 2.426860 7 H 3.174974 2.341984 1.065312 2.244597 3.905573 8 H 2.343441 3.174439 2.242014 1.064422 2.848416 9 C 1.505942 2.625893 3.232507 2.559238 2.160823 10 C 2.661075 1.505297 2.567123 3.272323 3.455511 11 O 2.462276 3.310831 3.628400 3.010511 3.293974 12 O 2.328831 3.452614 4.353357 3.668142 2.361705 13 O 3.636553 2.453277 2.986593 3.884186 4.542277 14 O 3.076080 2.339941 3.723313 4.156698 3.600391 15 C 3.694284 4.703791 5.601754 4.922097 3.811670 16 H 4.321412 5.407138 6.355603 5.608663 4.167529 17 H 4.081833 4.759900 5.809651 5.359166 4.327119 18 H 4.029382 5.145785 5.797692 4.997853 4.298364 19 C 4.440911 3.703535 4.957708 5.452892 5.005585 20 H 4.897404 4.329806 5.718325 6.098789 5.262703 21 H 5.070911 4.036939 5.182540 5.908546 5.667987 22 H 4.621318 4.090829 5.158877 5.533339 5.324430 6 7 8 9 10 6 H 0.000000 7 H 2.848544 0.000000 8 H 3.882223 2.904997 0.000000 9 C 3.436764 4.233353 3.083388 0.000000 10 C 2.140433 3.067831 4.283848 2.988049 0.000000 11 O 4.292387 4.483985 3.357304 1.205586 3.318501 12 O 3.951966 5.392297 4.147936 1.377942 3.779317 13 O 3.099343 3.126021 4.812362 3.848191 1.204398 14 O 2.630344 4.364520 5.145394 3.051737 1.379413 15 C 5.259501 6.601273 5.305065 2.411063 4.691297 16 H 5.806001 7.390373 5.942762 3.243568 5.530039 17 H 5.298650 6.744299 5.886996 2.821195 4.414564 18 H 5.858128 6.761812 5.204793 2.596364 5.134157 19 C 3.995364 5.461794 6.406809 4.120134 2.411584 20 H 4.450583 6.311273 7.044278 4.514465 3.257207 21 H 4.217603 5.491440 6.902304 4.964398 2.653670 22 H 4.625748 5.666115 6.390984 4.001575 2.750748 11 12 13 14 15 11 O 0.000000 12 O 2.263291 0.000000 13 O 3.850314 4.783951 0.000000 14 O 3.529383 3.341934 2.263019 0.000000 15 C 2.691531 1.453111 5.544528 4.047832 0.000000 16 H 3.697212 2.005165 6.471696 4.777041 1.094748 17 H 2.966617 2.072850 5.174515 3.573608 1.094157 18 H 2.445610 2.105854 5.847680 4.707625 1.095806 19 C 4.303328 4.308983 2.688135 1.453130 4.600229 20 H 4.836283 4.362395 3.727473 2.000048 4.503787 21 H 5.120963 5.286374 2.575619 2.097643 5.673498 22 H 3.882646 4.299804 2.800849 2.085199 4.353815 16 17 18 19 20 16 H 0.000000 17 H 1.813860 0.000000 18 H 1.816040 1.804114 0.000000 19 C 5.346321 3.818979 5.215582 0.000000 20 H 5.068405 3.641001 5.269528 1.094907 0.000000 21 H 6.424645 4.911122 6.261152 1.094898 1.816101 22 H 5.220486 3.514511 4.777190 1.094780 1.816781 21 22 21 H 0.000000 22 H 1.801612 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1154017 0.9092906 0.5911955 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0945925763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000603 0.000047 0.000160 Rot= 1.000000 0.000043 0.000069 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206461431105 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.02D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.87D-05 Max=7.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.41D-05 Max=2.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.71D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=6.35D-07 Max=4.35D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.21D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052050 -0.000070279 0.000060062 2 6 0.000002929 0.000023323 -0.000089487 3 6 -0.000035814 0.000023414 -0.000108265 4 6 0.000057759 -0.000082061 0.000090823 5 1 -0.000001770 -0.000004058 0.000009972 6 1 -0.000005598 -0.000003438 -0.000007083 7 1 -0.000009089 0.000003827 -0.000020996 8 1 0.000010925 -0.000015248 0.000016429 9 6 0.000132755 -0.000146778 0.000027460 10 6 0.000054969 0.000111644 -0.000053232 11 8 0.000475486 -0.000370593 -0.000067011 12 8 -0.000197408 0.000005603 -0.000007047 13 8 0.000003737 0.000241806 -0.000052025 14 8 0.000153312 0.000109989 0.000007565 15 6 -0.000471193 0.000052659 -0.000087787 16 1 -0.000033126 0.000020428 -0.000012273 17 1 -0.000066797 -0.000003852 0.000001467 18 1 -0.000045333 0.000013971 -0.000021453 19 6 -0.000052303 0.000067552 0.000244638 20 1 -0.000005262 0.000003047 0.000031360 21 1 -0.000005310 -0.000003580 0.000026647 22 1 -0.000014918 0.000022623 0.000010237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475486 RMS 0.000118464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 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 15 Maximum DWI gradient std dev = 0.019018077 at pt 71 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17499 NET REACTION COORDINATE UP TO THIS POINT = 8.06008 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055363 0.883875 -0.598198 2 6 0 0.459761 1.298937 -0.769608 3 6 0 0.063217 2.588896 -0.051926 4 6 0 -1.225594 2.240674 0.084629 5 1 0 -1.583470 0.782092 -1.570878 6 1 0 0.738564 1.435107 -1.837726 7 1 0 0.683591 3.414307 0.210203 8 1 0 -2.108541 2.666543 0.499385 9 6 0 -1.334111 -0.309773 0.276681 10 6 0 1.524163 0.479393 -0.090375 11 8 0 -1.251617 -0.433917 1.473005 12 8 0 -1.770562 -1.331102 -0.539000 13 8 0 2.316882 0.805687 0.755587 14 8 0 1.531215 -0.778064 -0.657330 15 6 0 -2.011761 -2.616654 0.093882 16 1 0 -2.637413 -3.136122 -0.639074 17 1 0 -1.047296 -3.114127 0.233364 18 1 0 -2.526100 -2.484307 1.052337 19 6 0 2.506640 -1.722350 -0.139220 20 1 0 2.406810 -2.568232 -0.827201 21 1 0 3.508551 -1.282005 -0.171386 22 1 0 2.233979 -1.990618 0.886589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580272 0.000000 3 C 2.111097 1.528499 0.000000 4 C 1.528442 2.111164 1.341991 0.000000 5 H 1.111469 2.254763 2.878078 2.235227 0.000000 6 H 2.249103 1.112273 2.230786 2.863967 2.426825 7 H 3.174989 2.341990 1.065307 2.244587 3.903891 8 H 2.343454 3.174408 2.241987 1.064416 2.848305 9 C 1.505957 2.626907 3.234623 2.559968 2.160514 10 C 2.659972 1.505311 2.566290 3.270154 3.455561 11 O 2.462716 3.310726 3.632024 3.013586 3.294545 12 O 2.328333 3.456099 4.355039 3.666536 2.359103 13 O 3.634678 2.453245 2.985116 3.880530 4.541557 14 O 3.075049 2.339776 3.722627 4.154911 3.601378 15 C 3.694235 4.710189 5.605760 4.920547 3.808718 16 H 4.320293 5.411032 6.357199 5.605971 4.163107 17 H 4.083574 4.769937 5.817138 5.359832 4.327042 18 H 4.028893 5.152453 5.801839 4.995320 4.294086 19 C 4.437447 3.703414 4.956287 5.448417 5.005085 20 H 4.894500 4.330047 5.717468 6.095192 5.263085 21 H 5.069766 4.039090 5.183481 5.906517 5.669899 22 H 4.613792 4.088032 5.154122 5.524095 5.319773 6 7 8 9 10 6 H 0.000000 7 H 2.848555 0.000000 8 H 3.883881 2.904958 0.000000 9 C 3.436758 4.236072 3.083471 0.000000 10 C 2.140979 3.067675 4.281120 2.987850 0.000000 11 O 4.291271 4.488710 3.360819 1.205574 3.314098 12 O 3.954025 5.394726 4.144108 1.378019 3.786076 13 O 3.100408 3.125697 4.807577 3.847512 1.204376 14 O 2.630544 4.364293 5.143067 3.049880 1.379379 15 C 5.264234 6.606885 5.299619 2.411291 4.703426 16 H 5.807764 7.393136 5.936894 3.244296 5.540013 17 H 5.307941 6.754032 5.883294 2.819315 4.430643 18 H 5.862789 6.767935 5.197245 2.598284 5.147226 19 C 3.997568 5.461762 6.400789 4.113358 2.411497 20 H 4.453193 6.311613 7.039254 4.507070 3.257298 21 H 4.222821 5.493756 6.898746 4.959574 2.654596 22 H 4.625338 5.663428 6.379385 3.991052 2.749410 11 12 13 14 15 11 O 0.000000 12 O 2.263274 0.000000 13 O 3.845190 4.790513 0.000000 14 O 3.521493 3.349863 2.263156 0.000000 15 C 2.691494 1.453052 5.557645 4.061700 0.000000 16 H 3.699084 2.004880 6.482899 4.789388 1.094766 17 H 2.960064 2.073364 5.191854 3.591552 1.094132 18 H 2.450585 2.105486 5.862302 4.721867 1.095763 19 C 4.287636 4.313624 2.688431 1.453123 4.611947 20 H 4.819785 4.366232 3.727819 2.000055 4.513812 21 H 5.107100 5.292125 2.576395 2.097607 5.685552 22 H 3.862199 4.301582 2.800599 2.085150 4.364242 16 17 18 19 20 16 H 0.000000 17 H 1.813865 0.000000 18 H 1.816074 1.803954 0.000000 19 C 5.358161 3.834882 5.227700 0.000000 20 H 5.079575 3.654264 5.279517 1.094897 0.000000 21 H 6.436565 4.927092 6.273758 1.094881 1.816124 22 H 5.231662 3.529269 4.788481 1.094804 1.816751 21 22 21 H 0.000000 22 H 1.801660 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1178889 0.9069350 0.5908518 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0676413901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000550 0.000060 0.000158 Rot= 1.000000 0.000040 0.000072 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206508009629 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.85D-05 Max=7.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.35D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=6.36D-07 Max=4.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.22D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.67D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043842 -0.000066865 0.000036837 2 6 0.000005136 0.000018001 -0.000064017 3 6 -0.000038366 0.000011382 -0.000073905 4 6 0.000030065 -0.000078758 0.000062676 5 1 -0.000000611 -0.000004371 0.000006145 6 1 -0.000003467 -0.000001697 -0.000005267 7 1 -0.000008133 0.000003090 -0.000014102 8 1 0.000006122 -0.000013323 0.000011429 9 6 0.000112855 -0.000135183 0.000020782 10 6 0.000052004 0.000094803 -0.000037083 11 8 0.000476601 -0.000337248 -0.000104093 12 8 -0.000248700 0.000037078 0.000000382 13 8 0.000034429 0.000223280 -0.000062831 14 8 0.000122539 0.000083316 0.000044119 15 6 -0.000423949 0.000053033 -0.000074733 16 1 -0.000030626 0.000015920 -0.000010398 17 1 -0.000054857 -0.000002335 0.000000738 18 1 -0.000040459 0.000011112 -0.000016934 19 6 -0.000020985 0.000067192 0.000219339 20 1 -0.000000781 0.000003303 0.000026619 21 1 -0.000002435 0.000000368 0.000023516 22 1 -0.000010223 0.000017904 0.000010781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476601 RMS 0.000111379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 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 13 Maximum DWI gradient std dev = 0.016826762 at pt 71 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17505 NET REACTION COORDINATE UP TO THIS POINT = 8.23513 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054112 0.881895 -0.597421 2 6 0 0.460001 1.299448 -0.771320 3 6 0 0.062319 2.589189 -0.053858 4 6 0 -1.225337 2.238140 0.086263 5 1 0 -1.583632 0.780535 -1.569493 6 1 0 0.737647 1.434863 -1.839739 7 1 0 0.681515 3.416149 0.206155 8 1 0 -2.108082 2.662170 0.503311 9 6 0 -1.330677 -0.313146 0.276265 10 6 0 1.525703 0.482197 -0.091339 11 8 0 -1.240368 -0.441522 1.471565 12 8 0 -1.776936 -1.330186 -0.539590 13 8 0 2.318045 0.810760 0.754078 14 8 0 1.533619 -0.776241 -0.656047 15 6 0 -2.024588 -2.615204 0.091775 16 1 0 -2.649907 -3.131732 -0.643562 17 1 0 -1.062728 -3.116784 0.234382 18 1 0 -2.541515 -2.481137 1.048545 19 6 0 2.506459 -1.720353 -0.132755 20 1 0 2.407474 -2.567965 -0.818705 21 1 0 3.508991 -1.281327 -0.163260 22 1 0 2.230480 -1.985513 0.892997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580231 0.000000 3 C 2.111097 1.528508 0.000000 4 C 1.528445 2.111150 1.341986 0.000000 5 H 1.111570 2.254503 2.877070 2.234841 0.000000 6 H 2.249340 1.112180 2.231123 2.864969 2.426832 7 H 3.174993 2.341997 1.065305 2.244586 3.902598 8 H 2.343468 3.174389 2.241964 1.064410 2.848176 9 C 1.505967 2.627627 3.236196 2.560519 2.160311 10 C 2.659195 1.505322 2.565601 3.268501 3.455706 11 O 2.463093 3.309496 3.634435 3.016600 3.295343 12 O 2.327900 3.460139 4.356638 3.664547 2.356525 13 O 3.633601 2.453158 2.983935 3.878008 4.541253 14 O 3.073956 2.339750 3.722026 4.153235 3.602109 15 C 3.694119 4.716208 5.609108 4.918717 3.805956 16 H 4.319478 5.415090 6.358683 5.603353 4.159342 17 H 4.084287 4.778415 5.822967 5.359440 4.326015 18 H 4.028840 5.158859 5.805467 4.992984 4.290707 19 C 4.434554 3.703370 4.955017 5.444624 5.004747 20 H 4.892144 4.330332 5.716728 6.092202 5.263560 21 H 5.068524 4.040604 5.183861 5.904471 5.671294 22 H 4.607811 4.086015 5.150277 5.516588 5.316233 6 7 8 9 10 6 H 0.000000 7 H 2.848566 0.000000 8 H 3.885143 2.904933 0.000000 9 C 3.436710 4.238098 3.083571 0.000000 10 C 2.141380 3.067447 4.279051 2.987743 0.000000 11 O 4.289301 4.491829 3.365018 1.205562 3.308636 12 O 3.957148 5.397019 4.139590 1.378091 3.793822 13 O 3.100815 3.125141 4.804290 3.847680 1.204363 14 O 2.631289 4.364128 5.140892 3.047599 1.379357 15 C 5.269131 6.611604 5.294054 2.411435 4.715081 16 H 5.810349 7.395616 5.931120 3.245131 5.549878 17 H 5.316091 6.761834 5.878894 2.816725 4.445080 18 H 5.867721 6.773148 5.190256 2.600525 5.159743 19 C 3.999734 5.461587 6.395707 4.107449 2.411395 20 H 4.455723 6.311806 7.035075 4.500771 3.257311 21 H 4.227129 5.495214 6.895433 4.955093 2.654925 22 H 4.625514 5.661184 6.369924 3.982338 2.748677 11 12 13 14 15 11 O 0.000000 12 O 2.263266 0.000000 13 O 3.839961 4.798552 0.000000 14 O 3.511948 3.358600 2.263261 0.000000 15 C 2.691415 1.453006 5.570847 4.074538 0.000000 16 H 3.701053 2.004609 6.494397 4.801082 1.094781 17 H 2.952830 2.073900 5.208197 3.607219 1.094117 18 H 2.456005 2.105099 5.876957 4.734873 1.095717 19 C 4.271763 4.320326 2.688588 1.453134 4.624019 20 H 4.803524 4.372561 3.727926 2.000088 4.524861 21 H 5.092577 5.299532 2.576178 2.097628 5.697786 22 H 3.842582 4.305943 2.801091 2.085065 4.375394 16 17 18 19 20 16 H 0.000000 17 H 1.813876 0.000000 18 H 1.816108 1.803806 0.000000 19 C 5.370384 3.850183 5.239876 0.000000 20 H 5.091719 3.667764 5.290241 1.094884 0.000000 21 H 6.448776 4.942433 6.286226 1.094872 1.816146 22 H 5.243378 3.543835 4.800185 1.094825 1.816728 21 22 21 H 0.000000 22 H 1.801707 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1203919 0.9046073 0.5904466 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0401872873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000500 0.000070 0.000152 Rot= 1.000000 0.000036 0.000073 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206551385335 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.14D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=7.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.34D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=6.37D-07 Max=4.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.22D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.68D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039000 -0.000064520 0.000019672 2 6 0.000007626 0.000015509 -0.000044606 3 6 -0.000040813 0.000003514 -0.000048648 4 6 0.000009319 -0.000076572 0.000041426 5 1 0.000000407 -0.000004650 0.000003306 6 1 -0.000001815 -0.000000282 -0.000003809 7 1 -0.000007624 0.000002587 -0.000009084 8 1 0.000002501 -0.000012019 0.000007652 9 6 0.000099027 -0.000127275 0.000016198 10 6 0.000050643 0.000083241 -0.000023915 11 8 0.000471336 -0.000311616 -0.000133641 12 8 -0.000277846 0.000058278 0.000007338 13 8 0.000058481 0.000208790 -0.000071093 14 8 0.000096278 0.000065484 0.000071859 15 6 -0.000388815 0.000053047 -0.000063740 16 1 -0.000029259 0.000012925 -0.000008731 17 1 -0.000046343 -0.000001621 0.000000084 18 1 -0.000036601 0.000009183 -0.000013091 19 6 -0.000000191 0.000065564 0.000197861 20 1 0.000002251 0.000003438 0.000022662 21 1 -0.000000594 0.000002981 0.000020949 22 1 -0.000006967 0.000014014 0.000011353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471336 RMS 0.000106818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016567819 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17514 NET REACTION COORDINATE UP TO THIS POINT = 8.41027 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052893 0.879908 -0.597105 2 6 0 0.460310 1.299941 -0.772575 3 6 0 0.061154 2.589265 -0.055159 4 6 0 -1.225512 2.235577 0.087378 5 1 0 -1.583322 0.778806 -1.568800 6 1 0 0.737208 1.435056 -1.841154 7 1 0 0.679105 3.417586 0.203483 8 1 0 -2.108338 2.657852 0.506012 9 6 0 -1.327431 -0.316386 0.275516 10 6 0 1.527286 0.484840 -0.091993 11 8 0 -1.228672 -0.448977 1.469675 12 8 0 -1.784235 -1.328999 -0.540119 13 8 0 2.319797 0.815793 0.752322 14 8 0 1.535629 -0.774746 -0.654095 15 6 0 -2.037048 -2.613645 0.089873 16 1 0 -2.662185 -3.127648 -0.647404 17 1 0 -1.077371 -3.118677 0.234920 18 1 0 -2.555976 -2.478185 1.045310 19 6 0 2.506765 -1.718287 -0.126569 20 1 0 2.408983 -2.567288 -0.810951 21 1 0 3.509604 -1.279862 -0.155491 22 1 0 2.228006 -1.981129 0.899051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580190 0.000000 3 C 2.111091 1.528518 0.000000 4 C 1.528447 2.111144 1.341984 0.000000 5 H 1.111651 2.254327 2.876312 2.234532 0.000000 6 H 2.249513 1.112111 2.231373 2.865718 2.426871 7 H 3.174991 2.342004 1.065305 2.244592 3.901631 8 H 2.343483 3.174376 2.241944 1.064402 2.848035 9 C 1.505974 2.628121 3.237332 2.560917 2.160191 10 C 2.658673 1.505330 2.565055 3.267285 3.455902 11 O 2.463416 3.307425 3.635889 3.019534 3.296295 12 O 2.327526 3.464584 4.358146 3.662256 2.354016 13 O 3.633195 2.453040 2.983069 3.876488 4.541290 14 O 3.072715 2.339802 3.721474 4.151593 3.602508 15 C 3.693970 4.721945 5.611930 4.916660 3.803392 16 H 4.318896 5.419334 6.360065 5.600724 4.156116 17 H 4.084306 4.785781 5.827606 5.358335 4.324323 18 H 4.029091 5.164971 5.808567 4.990723 4.288079 19 C 4.432064 3.703377 4.953899 5.441388 5.004430 20 H 4.890141 4.330618 5.716079 6.089668 5.263951 21 H 5.067150 4.041579 5.183822 5.902425 5.672164 22 H 4.603077 4.084666 5.147258 5.510554 5.313544 6 7 8 9 10 6 H 0.000000 7 H 2.848568 0.000000 8 H 3.886071 2.904920 0.000000 9 C 3.436652 4.239566 3.083672 0.000000 10 C 2.141658 3.067200 4.277541 2.987714 0.000000 11 O 4.286707 4.493681 3.369695 1.205550 3.302443 12 O 3.961107 5.399172 4.134539 1.378157 3.802236 13 O 3.100677 3.124488 4.802315 3.848564 1.204355 14 O 2.632454 4.364026 5.138781 3.044894 1.379343 15 C 5.274215 6.615598 5.288377 2.411518 4.726327 16 H 5.813707 7.397859 5.925295 3.246005 5.559696 17 H 5.323464 6.768230 5.874068 2.813719 4.458302 18 H 5.872835 6.777503 5.183637 2.602938 5.171654 19 C 4.001838 5.461362 6.391395 4.102202 2.411295 20 H 4.458128 6.311915 7.031548 4.495304 3.257265 21 H 4.230652 5.496053 6.892347 4.950854 2.654767 22 H 4.626178 5.659420 6.362272 3.975085 2.748487 11 12 13 14 15 11 O 0.000000 12 O 2.263263 0.000000 13 O 3.834824 4.807662 0.000000 14 O 3.501126 3.367741 2.263348 0.000000 15 C 2.691303 1.452969 5.584083 4.086448 0.000000 16 H 3.703007 2.004357 6.506159 4.812259 1.094794 17 H 2.945303 2.074437 5.223841 3.621068 1.094110 18 H 2.461606 2.104709 5.891459 4.746674 1.095671 19 C 4.255894 4.328423 2.688674 1.453155 4.636243 20 H 4.787591 4.380614 3.727870 2.000139 4.536609 21 H 5.077676 5.308020 2.575176 2.097695 5.710037 22 H 3.823837 4.312141 2.802271 2.084947 4.386973 16 17 18 19 20 16 H 0.000000 17 H 1.813893 0.000000 18 H 1.816140 1.803672 0.000000 19 C 5.382900 3.864945 5.251866 0.000000 20 H 5.104654 3.681378 5.301364 1.094871 0.000000 21 H 6.461212 4.957217 6.298345 1.094869 1.816166 22 H 5.255473 3.558175 4.811958 1.094846 1.816711 21 22 21 H 0.000000 22 H 1.801756 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1228978 0.9023251 0.5899933 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.0128834305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000460 0.000077 0.000146 Rot= 1.000000 0.000032 0.000072 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206592592712 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.81D-05 Max=7.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.33D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=6.38D-07 Max=4.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.23D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.68D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036497 -0.000062752 0.000007219 2 6 0.000009914 0.000014821 -0.000030190 3 6 -0.000043449 -0.000001727 -0.000030050 4 6 -0.000005345 -0.000075185 0.000026013 5 1 0.000001304 -0.000004860 0.000001321 6 1 -0.000000609 0.000000856 -0.000002605 7 1 -0.000007487 0.000002145 -0.000005483 8 1 -0.000000001 -0.000011226 0.000004845 9 6 0.000089545 -0.000121620 0.000012430 10 6 0.000050458 0.000075538 -0.000013948 11 8 0.000461406 -0.000291744 -0.000154942 12 8 -0.000291555 0.000071017 0.000013183 13 8 0.000076559 0.000197390 -0.000077686 14 8 0.000075972 0.000053955 0.000091439 15 6 -0.000362612 0.000053029 -0.000054634 16 1 -0.000028543 0.000011123 -0.000007228 17 1 -0.000040614 -0.000001287 -0.000000587 18 1 -0.000033434 0.000007999 -0.000010019 19 6 0.000012348 0.000063297 0.000180723 20 1 0.000004120 0.000003597 0.000019614 21 1 0.000000343 0.000004538 0.000019026 22 1 -0.000004816 0.000011098 0.000011560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461406 RMS 0.000103473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.017681512 at pt 191 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17521 NET REACTION COORDINATE UP TO THIS POINT = 8.58548 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051674 0.877911 -0.597151 2 6 0 0.460691 1.300448 -0.773460 3 6 0 0.059769 2.589185 -0.055951 4 6 0 -1.226034 2.232978 0.088090 5 1 0 -1.582606 0.776928 -1.568658 6 1 0 0.737162 1.435638 -1.842088 7 1 0 0.676406 3.418733 0.201909 8 1 0 -2.109177 2.653540 0.507757 9 6 0 -1.324320 -0.319527 0.274504 10 6 0 1.528921 0.487374 -0.092407 11 8 0 -1.216761 -0.456289 1.467420 12 8 0 -1.792097 -1.327638 -0.540585 13 8 0 2.322038 0.820781 0.750366 14 8 0 1.537303 -0.773478 -0.651639 15 6 0 -2.049206 -2.612003 0.088176 16 1 0 -2.674436 -3.123715 -0.650629 17 1 0 -1.091433 -3.120114 0.235020 18 1 0 -2.569556 -2.475340 1.042616 19 6 0 2.507377 -1.716203 -0.120636 20 1 0 2.411043 -2.566301 -0.803838 21 1 0 3.510297 -1.277864 -0.148019 22 1 0 2.226233 -1.977359 0.904783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580149 0.000000 3 C 2.111081 1.528530 0.000000 4 C 1.528451 2.111142 1.341984 0.000000 5 H 1.111716 2.254213 2.875753 2.234286 0.000000 6 H 2.249636 1.112060 2.231551 2.866265 2.426929 7 H 3.174986 2.342010 1.065308 2.244604 3.900920 8 H 2.343500 3.174366 2.241927 1.064395 2.847885 9 C 1.505980 2.628462 3.238133 2.561189 2.160132 10 C 2.658337 1.505336 2.564634 3.266418 3.456119 11 O 2.463696 3.304771 3.636633 3.022382 3.297338 12 O 2.327203 3.469312 4.359563 3.659733 2.351600 13 O 3.633318 2.452904 2.982492 3.875787 4.541590 14 O 3.071296 2.339894 3.720948 4.149941 3.602571 15 C 3.693811 4.727501 5.614348 4.914412 3.801009 16 H 4.318475 5.423774 6.361348 5.598011 4.153299 17 H 4.083907 4.792441 5.831469 5.356799 4.322204 18 H 4.029528 5.170794 5.811163 4.988430 4.286033 19 C 4.429824 3.703415 4.952912 5.438561 5.004041 20 H 4.888326 4.330883 5.715494 6.087441 5.264159 21 H 5.065636 4.042148 5.183502 5.900389 5.672570 22 H 4.599244 4.083828 5.144891 5.505639 5.311427 6 7 8 9 10 6 H 0.000000 7 H 2.848558 0.000000 8 H 3.886734 2.904916 0.000000 9 C 3.436607 4.240608 3.083753 0.000000 10 C 2.141838 3.066964 4.276474 2.987757 0.000000 11 O 4.283695 4.494596 3.374670 1.205538 3.295805 12 O 3.965698 5.401189 4.129085 1.378215 3.811076 13 O 3.100113 3.123822 4.801410 3.850022 1.204351 14 O 2.633931 4.363980 5.136680 3.041825 1.379333 15 C 5.279504 6.619038 5.282574 2.411561 4.737271 16 H 5.817755 7.399905 5.919295 3.246869 5.569541 17 H 5.330386 6.773690 5.869010 2.810531 4.470731 18 H 5.878066 6.781088 5.177204 2.605406 5.182998 19 C 4.003893 5.461140 6.387653 4.097406 2.411208 20 H 4.460422 6.311983 7.028472 4.490407 3.257178 21 H 4.233585 5.496491 6.889447 4.946762 2.654244 22 H 4.627222 5.658074 6.355992 3.968889 2.748734 11 12 13 14 15 11 O 0.000000 12 O 2.263261 0.000000 13 O 3.829905 4.817507 0.000000 14 O 3.489397 3.377031 2.263424 0.000000 15 C 2.691168 1.452941 5.597345 4.097627 0.000000 16 H 3.704877 2.004126 6.518174 4.823107 1.094804 17 H 2.937769 2.074961 5.239086 3.633610 1.094107 18 H 2.467202 2.104326 5.905719 4.757429 1.095626 19 C 4.240107 4.337375 2.688732 1.453181 4.648495 20 H 4.771973 4.389758 3.727707 2.000200 4.548802 21 H 5.062579 5.317139 2.573590 2.097795 5.722219 22 H 3.805840 4.319514 2.804035 2.084803 4.398749 16 17 18 19 20 16 H 0.000000 17 H 1.813915 0.000000 18 H 1.816169 1.803550 0.000000 19 C 5.395662 3.879290 5.263525 0.000000 20 H 5.118231 3.695034 5.312630 1.094858 0.000000 21 H 6.473848 4.971572 6.310006 1.094869 1.816185 22 H 5.267826 3.572307 4.823543 1.094865 1.816698 21 22 21 H 0.000000 22 H 1.801807 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1254071 0.9000893 0.5895034 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9860351359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000432 0.000080 0.000141 Rot= 1.000000 0.000029 0.000071 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206632194177 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.03D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=7.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.39D-07 Max=4.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.24D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.68D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035395 -0.000061304 -0.000001690 2 6 0.000011780 0.000015127 -0.000019662 3 6 -0.000045993 -0.000005325 -0.000016267 4 6 -0.000015306 -0.000074301 0.000015189 5 1 0.000002064 -0.000004997 -0.000000016 6 1 0.000000235 0.000001761 -0.000001616 7 1 -0.000007563 0.000001728 -0.000002899 8 1 -0.000001633 -0.000010785 0.000002798 9 6 0.000082955 -0.000117306 0.000009012 10 6 0.000050917 0.000070401 -0.000006802 11 8 0.000448311 -0.000275994 -0.000169192 12 8 -0.000295194 0.000077822 0.000017737 13 8 0.000089704 0.000188230 -0.000082970 14 8 0.000061129 0.000046698 0.000104312 15 6 -0.000342565 0.000053014 -0.000047034 16 1 -0.000028168 0.000010151 -0.000005852 17 1 -0.000036838 -0.000001153 -0.000001273 18 1 -0.000030738 0.000007315 -0.000007636 19 6 0.000019111 0.000060771 0.000167445 20 1 0.000005171 0.000003772 0.000017354 21 1 0.000000698 0.000005369 0.000017649 22 1 -0.000003472 0.000009006 0.000011413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448311 RMS 0.000100596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.019002738 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17526 NET REACTION COORDINATE UP TO THIS POINT = 8.76074 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050434 0.875897 -0.597471 2 6 0 0.461140 1.300988 -0.774061 3 6 0 0.058210 2.588994 -0.056339 4 6 0 -1.226822 2.230333 0.088507 5 1 0 -1.581553 0.774929 -1.568938 6 1 0 0.737422 1.436558 -1.842652 7 1 0 0.673464 3.419675 0.201194 8 1 0 -2.110472 2.649194 0.508789 9 6 0 -1.321301 -0.322603 0.273287 10 6 0 1.530611 0.489843 -0.092649 11 8 0 -1.204781 -0.463482 1.464871 12 8 0 -1.800277 -1.326172 -0.540993 13 8 0 2.324673 0.825735 0.748242 14 8 0 1.538718 -0.772354 -0.648825 15 6 0 -2.061140 -2.610292 0.086667 16 1 0 -2.686811 -3.119808 -0.653294 17 1 0 -1.105104 -3.121317 0.234724 18 1 0 -2.582365 -2.472517 1.040421 19 6 0 2.508158 -1.714126 -0.114904 20 1 0 2.413440 -2.565092 -0.797230 21 1 0 3.511011 -1.275531 -0.140751 22 1 0 2.224888 -1.974078 0.910256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580108 0.000000 3 C 2.111070 1.528540 0.000000 4 C 1.528455 2.111141 1.341985 0.000000 5 H 1.111768 2.254143 2.875345 2.234090 0.000000 6 H 2.249721 1.112024 2.231670 2.866655 2.426998 7 H 3.174979 2.342015 1.065313 2.244619 3.900403 8 H 2.343518 3.174358 2.241913 1.064387 2.847732 9 C 1.505985 2.628704 3.238688 2.561358 2.160116 10 C 2.658134 1.505340 2.564317 3.265817 3.456337 11 O 2.463943 3.301737 3.636872 3.025145 3.298426 12 O 2.326921 3.474233 4.360893 3.657027 2.349284 13 O 3.633842 2.452760 2.982162 3.875727 4.542082 14 O 3.069703 2.340002 3.720431 4.148252 3.602330 15 C 3.693655 4.732955 5.616464 4.912000 3.798783 16 H 4.318161 5.428409 6.362540 5.595163 4.150781 17 H 4.083291 4.798704 5.834867 5.355031 4.319831 18 H 4.030060 5.176351 5.813296 4.986024 4.284423 19 C 4.427716 3.703470 4.952022 5.436010 5.003534 20 H 4.886587 4.331119 5.714948 6.085403 5.264147 21 H 5.063992 4.042431 5.183002 5.898364 5.672593 22 H 4.596012 4.083355 5.142998 5.501513 5.309654 6 7 8 9 10 6 H 0.000000 7 H 2.848534 0.000000 8 H 3.887193 2.904919 0.000000 9 C 3.436595 4.241336 3.083802 0.000000 10 C 2.141945 3.066751 4.275747 2.987873 0.000000 11 O 4.280422 4.494840 3.379811 1.205527 3.288931 12 O 3.970757 5.403082 4.123324 1.378267 3.820175 13 O 3.099226 3.123184 4.801339 3.851934 1.204349 14 O 2.635638 4.363978 5.134555 3.038466 1.379325 15 C 5.284999 6.622059 5.276629 2.411578 4.748017 16 H 5.822407 7.401786 5.913036 3.247696 5.579476 17 H 5.337099 6.778570 5.863845 2.807317 4.482705 18 H 5.883363 6.784000 5.170807 2.607855 5.193842 19 C 4.005924 5.460946 6.384301 4.092895 2.411135 20 H 4.462638 6.312036 7.025685 4.485873 3.257061 21 H 4.236116 5.496686 6.886686 4.942746 2.653458 22 H 4.628552 5.657054 6.350682 3.963402 2.749317 11 12 13 14 15 11 O 0.000000 12 O 2.263259 0.000000 13 O 3.825269 4.827841 0.000000 14 O 3.477054 3.386331 2.263495 0.000000 15 C 2.691020 1.452918 5.610643 4.108277 0.000000 16 H 3.706630 2.003918 6.530436 4.833804 1.094813 17 H 2.930407 2.075464 5.254169 3.645283 1.094108 18 H 2.472674 2.103958 5.919701 4.767330 1.095584 19 C 4.224419 4.346801 2.688788 1.453210 4.660711 20 H 4.756615 4.399545 3.727475 2.000268 4.561269 21 H 5.047390 5.326588 2.571580 2.097919 5.734297 22 H 3.788420 4.327570 2.806271 2.084635 4.410566 16 17 18 19 20 16 H 0.000000 17 H 1.813940 0.000000 18 H 1.816195 1.803438 0.000000 19 C 5.408652 3.893340 5.274785 0.000000 20 H 5.132348 3.708702 5.323870 1.094844 0.000000 21 H 6.486683 4.985622 6.321169 1.094873 1.816203 22 H 5.280357 3.586272 4.834776 1.094883 1.816688 21 22 21 H 0.000000 22 H 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1279254 0.8978928 0.5889853 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9597288098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000414 0.000083 0.000139 Rot= 1.000000 0.000027 0.000069 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206670469143 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.14D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.75D-05 Max=7.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.39D-05 Max=2.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.40D-07 Max=4.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.25D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.68D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035020 -0.000060015 -0.000007969 2 6 0.000013201 0.000015864 -0.000012038 3 6 -0.000048127 -0.000007871 -0.000006003 4 6 -0.000021861 -0.000073678 0.000007797 5 1 0.000002682 -0.000005063 -0.000000898 6 1 0.000000805 0.000002468 -0.000000824 7 1 -0.000007718 0.000001345 -0.000001044 8 1 -0.000002660 -0.000010548 0.000001330 9 6 0.000078150 -0.000113816 0.000005958 10 6 0.000051609 0.000066875 -0.000001894 11 8 0.000433183 -0.000263119 -0.000178189 12 8 -0.000292503 0.000080865 0.000021173 13 8 0.000098888 0.000180593 -0.000087104 14 8 0.000050602 0.000042237 0.000112047 15 6 -0.000326553 0.000052959 -0.000040614 16 1 -0.000027934 0.000009723 -0.000004568 17 1 -0.000034338 -0.000001125 -0.000001948 18 1 -0.000028374 0.000006926 -0.000005808 19 6 0.000022178 0.000058191 0.000157170 20 1 0.000005704 0.000003930 0.000015689 21 1 0.000000739 0.000005747 0.000016681 22 1 -0.000002693 0.000007514 0.000011055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433183 RMS 0.000097839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.020081027 at pt 143 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17528 NET REACTION COORDINATE UP TO THIS POINT = 8.93603 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049160 0.873862 -0.597996 2 6 0 0.461647 1.301570 -0.774446 3 6 0 0.056512 2.588720 -0.056409 4 6 0 -1.227811 2.227636 0.088717 5 1 0 -1.580228 0.772833 -1.569535 6 1 0 0.737916 1.437764 -1.842936 7 1 0 0.670320 3.420470 0.201143 8 1 0 -2.112115 2.644785 0.509309 9 6 0 -1.318344 -0.325643 0.271911 10 6 0 1.532359 0.492278 -0.092775 11 8 0 -1.192822 -0.470589 1.462082 12 8 0 -1.808618 -1.324642 -0.541345 13 8 0 2.327623 0.830668 0.745976 14 8 0 1.539944 -0.771314 -0.645764 15 6 0 -2.072917 -2.608521 0.085328 16 1 0 -2.699411 -3.115841 -0.655457 17 1 0 -1.118533 -3.122433 0.234067 18 1 0 -2.594509 -2.469659 1.038677 19 6 0 2.509021 -1.712069 -0.109314 20 1 0 2.416036 -2.563722 -0.791000 21 1 0 3.511709 -1.272996 -0.133593 22 1 0 2.223771 -1.971174 0.915530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580065 0.000000 3 C 2.111057 1.528551 0.000000 4 C 1.528461 2.111141 1.341986 0.000000 5 H 1.111812 2.254103 2.875050 2.233931 0.000000 6 H 2.249778 1.111999 2.231746 2.866925 2.427070 7 H 3.174972 2.342020 1.065318 2.244637 3.900032 8 H 2.343536 3.174350 2.241901 1.064379 2.847577 9 C 1.505992 2.628889 3.239064 2.561442 2.160128 10 C 2.658025 1.505342 2.564082 3.265416 3.456548 11 O 2.464166 3.298466 3.636760 3.027833 3.299528 12 O 2.326672 3.479285 4.362140 3.654174 2.347069 13 O 3.634665 2.452610 2.982032 3.876160 4.542711 14 O 3.067955 2.340114 3.719911 4.146520 3.601835 15 C 3.693508 4.738358 5.618351 4.909442 3.796691 16 H 4.317912 5.433229 6.363646 5.592151 4.148481 17 H 4.082587 4.804776 5.838011 5.353158 4.317318 18 H 4.030625 5.181667 5.815008 4.983459 4.283140 19 C 4.425664 3.703534 4.951200 5.433636 5.002892 20 H 4.884856 4.331327 5.714424 6.083472 5.263918 21 H 5.062233 4.042520 5.182393 5.896346 5.672315 22 H 4.593155 4.083131 5.141431 5.497912 5.308062 6 7 8 9 10 6 H 0.000000 7 H 2.848499 0.000000 8 H 3.887496 2.904926 0.000000 9 C 3.436624 4.241834 3.083807 0.000000 10 C 2.141996 3.066563 4.275275 2.988060 0.000000 11 O 4.276997 4.494620 3.385030 1.205518 3.281967 12 O 3.976161 5.404859 4.117320 1.378315 3.829430 13 O 3.098096 3.122590 4.801906 3.854202 1.204349 14 O 2.637517 4.364006 5.132393 3.034891 1.379318 15 C 5.290690 6.624764 5.270533 2.411581 4.758643 16 H 5.827577 7.403528 5.906472 3.248471 5.589545 17 H 5.343757 6.783116 5.858648 2.804174 4.494462 18 H 5.888693 6.786324 5.164346 2.610236 5.204257 19 C 4.007955 5.460784 6.381203 4.088549 2.411076 20 H 4.464812 6.312086 7.023069 4.481560 3.256922 21 H 4.238397 5.496742 6.884019 4.938758 2.652487 22 H 4.630093 5.656270 6.346022 3.958358 2.750150 11 12 13 14 15 11 O 0.000000 12 O 2.263257 0.000000 13 O 3.820944 4.838495 0.000000 14 O 3.464313 3.395577 2.263564 0.000000 15 C 2.690868 1.452900 5.623987 4.118567 0.000000 16 H 3.708253 2.003730 6.542937 4.844486 1.094820 17 H 2.923323 2.075942 5.269255 3.656414 1.094110 18 H 2.477958 2.103607 5.933398 4.776549 1.095544 19 C 4.208824 4.356461 2.688854 1.453240 4.672865 20 H 4.741460 4.409688 3.727197 2.000339 4.573911 21 H 5.032162 5.336179 2.569262 2.098061 5.746268 22 H 3.771417 4.335971 2.808888 2.084447 4.422327 16 17 18 19 20 16 H 0.000000 17 H 1.813966 0.000000 18 H 1.816217 1.803335 0.000000 19 C 5.421865 3.907196 5.285626 0.000000 20 H 5.146942 3.722378 5.334991 1.094831 0.000000 21 H 6.499726 4.999473 6.331834 1.094878 1.816220 22 H 5.293013 3.600109 4.845562 1.094901 1.816679 21 22 21 H 0.000000 22 H 1.801914 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1304591 0.8957271 0.5884448 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9339383183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000403 0.000084 0.000140 Rot= 1.000000 0.000025 0.000068 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206707545782 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.72D-05 Max=7.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.41D-07 Max=4.53D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.69D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034945 -0.000058758 -0.000012320 2 6 0.000014217 0.000016665 -0.000006556 3 6 -0.000049678 -0.000009724 0.000001645 4 6 -0.000026017 -0.000073118 0.000002892 5 1 0.000003160 -0.000005069 -0.000001471 6 1 0.000001175 0.000003009 -0.000000202 7 1 -0.000007869 0.000001001 0.000000290 8 1 -0.000003276 -0.000010413 0.000000303 9 6 0.000074379 -0.000110843 0.000003320 10 6 0.000052219 0.000064266 0.000001324 11 8 0.000416810 -0.000252220 -0.000183476 12 8 -0.000285950 0.000081669 0.000023804 13 8 0.000104942 0.000173931 -0.000090157 14 8 0.000043278 0.000039557 0.000116009 15 6 -0.000313071 0.000052834 -0.000035139 16 1 -0.000027709 0.000009644 -0.000003359 17 1 -0.000032645 -0.000001145 -0.000002590 18 1 -0.000026240 0.000006695 -0.000004412 19 6 0.000023058 0.000055683 0.000149056 20 1 0.000005933 0.000004050 0.000014445 21 1 0.000000629 0.000005855 0.000015995 22 1 -0.000002291 0.000006433 0.000010598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416810 RMS 0.000095065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.020890759 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.11133 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047849 0.871804 -0.598674 2 6 0 0.462204 1.302194 -0.774671 3 6 0 0.054705 2.588382 -0.056227 4 6 0 -1.228950 2.224881 0.088787 5 1 0 -1.578685 0.770661 -1.570369 6 1 0 0.738581 1.439212 -1.843010 7 1 0 0.667012 3.421158 0.201607 8 1 0 -2.114019 2.640295 0.509466 9 6 0 -1.315430 -0.328666 0.270410 10 6 0 1.534162 0.494700 -0.092828 11 8 0 -1.180934 -0.477640 1.459094 12 8 0 -1.817022 -1.323073 -0.541644 13 8 0 2.330820 0.835591 0.743586 14 8 0 1.541040 -0.770318 -0.642536 15 6 0 -2.084590 -2.606692 0.084138 16 1 0 -2.712297 -3.111756 -0.657171 17 1 0 -1.131824 -3.123550 0.233075 18 1 0 -2.606075 -2.466732 1.037342 19 6 0 2.509911 -1.710034 -0.103820 20 1 0 2.418753 -2.562234 -0.785049 21 1 0 3.512374 -1.270344 -0.126466 22 1 0 2.222748 -1.968558 0.920655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580022 0.000000 3 C 2.111045 1.528560 0.000000 4 C 1.528469 2.111140 1.341988 0.000000 5 H 1.111849 2.254083 2.874839 2.233802 0.000000 6 H 2.249813 1.111983 2.231787 2.867106 2.427142 7 H 3.174965 2.342024 1.065324 2.244656 3.899768 8 H 2.343555 3.174342 2.241890 1.064372 2.847424 9 C 1.506000 2.629046 3.239310 2.561458 2.160159 10 C 2.657982 1.505341 2.563910 3.265165 3.456747 11 O 2.464371 3.295061 3.636413 3.030457 3.300622 12 O 2.326449 3.484423 4.363310 3.651199 2.344952 13 O 3.635708 2.452458 2.982059 3.876964 4.543438 14 O 3.066078 2.340225 3.719383 4.144743 3.601135 15 C 3.693373 4.743744 5.620061 4.906755 3.794713 16 H 4.317704 5.438219 6.364669 5.588960 4.146344 17 H 4.081876 4.810789 5.841037 5.351259 4.314739 18 H 4.031183 5.186765 5.816341 4.980709 4.282102 19 C 4.423621 3.703602 4.950422 5.431366 5.002122 20 H 4.883101 4.331512 5.713908 6.081595 5.263499 21 H 5.060377 4.042482 5.181715 5.894327 5.671811 22 H 4.590514 4.083071 5.140079 5.494648 5.306544 6 7 8 9 10 6 H 0.000000 7 H 2.848455 0.000000 8 H 3.887682 2.904937 0.000000 9 C 3.436699 4.242168 3.083767 0.000000 10 C 2.142006 3.066399 4.274993 2.988318 0.000000 11 O 4.273495 4.494086 3.390275 1.205510 3.275005 12 O 3.981819 5.406531 4.111122 1.378359 3.838772 13 O 3.096783 3.122044 4.802954 3.856751 1.204350 14 O 2.639526 4.364055 5.130190 3.031163 1.379310 15 C 5.296559 6.627224 5.264280 2.411578 4.769205 16 H 5.833188 7.405147 5.899582 3.249190 5.599770 17 H 5.350453 6.787489 5.853461 2.801158 4.506154 18 H 5.894027 6.788137 5.157760 2.612523 5.214300 19 C 4.010005 5.460650 6.378261 4.084294 2.411028 20 H 4.466970 6.312136 7.020548 4.477381 3.256764 21 H 4.240536 5.496718 6.881410 4.934770 2.651383 22 H 4.631791 5.655651 6.341778 3.953576 2.751170 11 12 13 14 15 11 O 0.000000 12 O 2.263254 0.000000 13 O 3.816929 4.849355 0.000000 14 O 3.451327 3.404747 2.263632 0.000000 15 C 2.690717 1.452885 5.637378 4.128622 0.000000 16 H 3.709746 2.003560 6.555662 4.855247 1.094827 17 H 2.916569 2.076392 5.284442 3.667233 1.094115 18 H 2.483019 2.103273 5.946811 4.785225 1.095506 19 C 4.193308 4.366209 2.688936 1.453269 4.684951 20 H 4.726464 4.420018 3.726885 2.000413 4.586672 21 H 5.016924 5.345804 2.566714 2.098217 5.758141 22 H 3.754704 4.344503 2.811812 2.084243 4.433975 16 17 18 19 20 16 H 0.000000 17 H 1.813994 0.000000 18 H 1.816237 1.803239 0.000000 19 C 5.435299 3.920939 5.296051 0.000000 20 H 5.161977 3.736074 5.345945 1.094818 0.000000 21 H 6.512986 5.013205 6.342019 1.094885 1.816237 22 H 5.305761 3.613852 4.855854 1.094918 1.816671 21 22 21 H 0.000000 22 H 1.801972 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1330130 0.8935845 0.5878861 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.9085928761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000398 0.000085 0.000142 Rot= 1.000000 0.000024 0.000066 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206743474942 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.68D-05 Max=7.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.38D-05 Max=2.30D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.76D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.42D-07 Max=4.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.69D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034912 -0.000057480 -0.000015244 2 6 0.000014878 0.000017342 -0.000002638 3 6 -0.000050600 -0.000011102 0.000007314 4 6 -0.000028481 -0.000072481 -0.000000259 5 1 0.000003509 -0.000005024 -0.000001833 6 1 0.000001401 0.000003407 0.000000275 7 1 -0.000007972 0.000000700 0.000001244 8 1 -0.000003620 -0.000010315 -0.000000398 9 6 0.000071175 -0.000108176 0.000001177 10 6 0.000052611 0.000062153 0.000003348 11 8 0.000399708 -0.000242635 -0.000186220 12 8 -0.000277099 0.000081204 0.000025876 13 8 0.000108474 0.000167825 -0.000092202 14 8 0.000038268 0.000037945 0.000117251 15 6 -0.000301103 0.000052611 -0.000030424 16 1 -0.000027415 0.000009783 -0.000002205 17 1 -0.000031464 -0.000001166 -0.000003191 18 1 -0.000024272 0.000006530 -0.000003352 19 6 0.000022761 0.000053307 0.000142405 20 1 0.000006000 0.000004136 0.000013485 21 1 0.000000452 0.000005809 0.000015493 22 1 -0.000002124 0.000005626 0.000010098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399708 RMS 0.000092222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.021534233 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17530 NET REACTION COORDINATE UP TO THIS POINT = 9.28663 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046499 0.869723 -0.599464 2 6 0 0.462802 1.302857 -0.774777 3 6 0 0.052816 2.587992 -0.055847 4 6 0 -1.230198 2.222070 0.088764 5 1 0 -1.576971 0.768432 -1.571380 6 1 0 0.739373 1.440857 -1.842929 7 1 0 0.663573 3.421764 0.202471 8 1 0 -2.116118 2.635719 0.509372 9 6 0 -1.312545 -0.331686 0.268809 10 6 0 1.536017 0.497120 -0.092836 11 8 0 -1.169147 -0.484660 1.455937 12 8 0 -1.825435 -1.321479 -0.541894 13 8 0 2.334211 0.840511 0.741091 14 8 0 1.542052 -0.769340 -0.639200 15 6 0 -2.096195 -2.604807 0.083082 16 1 0 -2.725501 -3.107515 -0.658483 17 1 0 -1.145048 -3.124722 0.231769 18 1 0 -2.617132 -2.463716 1.036378 19 6 0 2.510801 -1.708020 -0.098385 20 1 0 2.421552 -2.560654 -0.779302 21 1 0 3.513000 -1.267623 -0.119307 22 1 0 2.221728 -1.966166 0.925667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579978 0.000000 3 C 2.111033 1.528569 0.000000 4 C 1.528478 2.111139 1.341990 0.000000 5 H 1.111881 2.254076 2.874689 2.233694 0.000000 6 H 2.249831 1.111973 2.231802 2.867219 2.427209 7 H 3.174959 2.342027 1.065330 2.244675 3.899583 8 H 2.343575 3.174333 2.241880 1.064364 2.847273 9 C 1.506008 2.629193 3.239464 2.561418 2.160202 10 C 2.657987 1.505339 2.563787 3.265024 3.456934 11 O 2.464562 3.291589 3.635914 3.033030 3.301697 12 O 2.326246 3.489613 4.364405 3.648119 2.342926 13 O 3.636914 2.452303 2.982208 3.878047 4.544233 14 O 3.064099 2.340333 3.718844 4.142926 3.600279 15 C 3.693249 4.749129 5.621629 4.903950 3.792833 16 H 4.317517 5.443361 6.365612 5.585587 4.144330 17 H 4.081206 4.816821 5.844031 5.349381 4.312140 18 H 4.031710 5.191661 5.817330 4.977765 4.281252 19 C 4.421563 3.703671 4.949668 5.429153 5.001240 20 H 4.881312 4.331678 5.713392 6.079742 5.262926 21 H 5.058441 4.042365 5.180991 5.892298 5.671141 22 H 4.587984 4.083116 5.138862 5.491586 5.305033 6 7 8 9 10 6 H 0.000000 7 H 2.848402 0.000000 8 H 3.887781 2.904951 0.000000 9 C 3.436817 4.242385 3.083681 0.000000 10 C 2.141987 3.066254 4.274851 2.988647 0.000000 11 O 4.269962 4.493349 3.395512 1.205502 3.268103 12 O 3.987661 5.408105 4.104761 1.378400 3.848158 13 O 3.095332 3.121540 4.804362 3.859524 1.204353 14 O 2.641634 4.364114 5.127948 3.027333 1.379300 15 C 5.302581 6.629490 5.257873 2.411573 4.779735 16 H 5.839175 7.406656 5.892365 3.249853 5.610159 17 H 5.357231 6.791793 5.848308 2.798299 4.517877 18 H 5.899342 6.789500 5.151018 2.614702 5.224014 19 C 4.012084 5.460536 6.375407 4.080086 2.410990 20 H 4.469130 6.312186 7.018078 4.473289 3.256591 21 H 4.242610 5.496647 6.878829 4.930770 2.650184 22 H 4.633606 5.655144 6.337788 3.948933 2.752330 11 12 13 14 15 11 O 0.000000 12 O 2.263252 0.000000 13 O 3.813214 4.860340 0.000000 14 O 3.438203 3.413839 2.263700 0.000000 15 C 2.690572 1.452872 5.650814 4.138535 0.000000 16 H 3.711116 2.003406 6.568592 4.866153 1.094833 17 H 2.910171 2.076816 5.299786 3.677896 1.094120 18 H 2.487841 2.102958 5.959942 4.793463 1.095471 19 C 4.177863 4.375964 2.689036 1.453298 4.696974 20 H 4.711599 4.430443 3.726546 2.000489 4.599532 21 H 5.001692 5.355406 2.563993 2.098383 5.769930 22 H 3.738192 4.353032 2.814988 2.084025 4.445478 16 17 18 19 20 16 H 0.000000 17 H 1.814022 0.000000 18 H 1.816253 1.803151 0.000000 19 C 5.448959 3.934626 5.306077 0.000000 20 H 5.177433 3.749811 5.356718 1.094805 0.000000 21 H 6.526470 5.026876 6.351753 1.094893 1.816254 22 H 5.318579 3.627524 4.865632 1.094935 1.816663 21 22 21 H 0.000000 22 H 1.802031 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1355899 0.8914591 0.5873122 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8836033965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000395 0.000086 0.000145 Rot= 1.000000 0.000023 0.000065 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206778267766 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.65D-05 Max=7.31D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.29D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.43D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.69D-08 Max=1.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034790 -0.000056166 -0.000017106 2 6 0.000015222 0.000017820 0.000000128 3 6 -0.000050917 -0.000012147 0.000011460 4 6 -0.000029736 -0.000071669 -0.000002196 5 1 0.000003745 -0.000004939 -0.000002050 6 1 0.000001523 0.000003684 0.000000634 7 1 -0.000008014 0.000000438 0.000001918 8 1 -0.000003781 -0.000010215 -0.000000868 9 6 0.000068247 -0.000105660 -0.000000477 10 6 0.000052712 0.000060249 0.000004557 11 8 0.000382202 -0.000233891 -0.000187196 12 8 -0.000266930 0.000080051 0.000027590 13 8 0.000109963 0.000161984 -0.000093290 14 8 0.000034934 0.000036936 0.000116539 15 6 -0.000289995 0.000052273 -0.000026329 16 1 -0.000027008 0.000010055 -0.000001093 17 1 -0.000030605 -0.000001153 -0.000003746 18 1 -0.000022423 0.000006379 -0.000002555 19 6 0.000021925 0.000051088 0.000136676 20 1 0.000005991 0.000004199 0.000012715 21 1 0.000000248 0.000005680 0.000015108 22 1 -0.000002094 0.000005004 0.000009581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382202 RMS 0.000089296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 13 Maximum DWI gradient std dev = 0.022103820 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 9.46194 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045114 0.867618 -0.600338 2 6 0 0.463433 1.303551 -0.774795 3 6 0 0.050863 2.587558 -0.055310 4 6 0 -1.231527 2.219202 0.088682 5 1 0 -1.575122 0.766162 -1.572522 6 1 0 0.740256 1.442665 -1.842732 7 1 0 0.660030 3.422304 0.203645 8 1 0 -2.118360 2.631055 0.509108 9 6 0 -1.309683 -0.334711 0.267128 10 6 0 1.537919 0.499544 -0.092822 11 8 0 -1.157474 -0.491667 1.452631 12 8 0 -1.833827 -1.319864 -0.542095 13 8 0 2.337750 0.845433 0.738506 14 8 0 1.543017 -0.768363 -0.635798 15 6 0 -2.107757 -2.602866 0.082144 16 1 0 -2.739037 -3.103094 -0.659429 17 1 0 -1.158253 -3.125974 0.230165 18 1 0 -2.627732 -2.460605 1.035754 19 6 0 2.511679 -1.706021 -0.092982 20 1 0 2.424422 -2.558997 -0.773709 21 1 0 3.513587 -1.264858 -0.112073 22 1 0 2.220659 -1.963950 0.930589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579933 0.000000 3 C 2.111022 1.528577 0.000000 4 C 1.528489 2.111137 1.341992 0.000000 5 H 1.111909 2.254076 2.874585 2.233603 0.000000 6 H 2.249837 1.111967 2.231798 2.867281 2.427271 7 H 3.174953 2.342031 1.065337 2.244695 3.899456 8 H 2.343595 3.174324 2.241871 1.064356 2.847124 9 C 1.506018 2.629343 3.239553 2.561332 2.160252 10 C 2.658028 1.505336 2.563698 3.264966 3.457112 11 O 2.464745 3.288096 3.635325 3.035565 3.302744 12 O 2.326057 3.494833 4.365428 3.644947 2.340986 13 O 3.638237 2.452146 2.982448 3.879337 4.545074 14 O 3.062044 2.340438 3.718292 4.141076 3.599306 15 C 3.693136 4.754520 5.623080 4.901037 3.791038 16 H 4.317340 5.448637 6.366476 5.582034 4.142413 17 H 4.080602 4.822914 5.847042 5.347551 4.309545 18 H 4.032189 5.196370 5.818010 4.974629 4.280551 19 C 4.419481 3.703742 4.948925 5.426967 5.000267 20 H 4.879491 4.331831 5.712873 6.077901 5.262237 21 H 5.056443 4.042198 5.180231 5.890254 5.670354 22 H 4.585499 4.083227 5.137727 5.488640 5.303493 6 7 8 9 10 6 H 0.000000 7 H 2.848344 0.000000 8 H 3.887815 2.904966 0.000000 9 C 3.436979 4.242518 3.083550 0.000000 10 C 2.141945 3.066123 4.274814 2.989044 0.000000 11 O 4.266432 4.492489 3.400726 1.205496 3.261298 12 O 3.993636 5.409585 4.098262 1.378439 3.857559 13 O 3.093778 3.121072 4.806037 3.862474 1.204357 14 O 2.643815 4.364175 5.125674 3.023446 1.379288 15 C 5.308733 6.631597 5.251318 2.411570 4.790252 16 H 5.845478 7.408061 5.884827 3.250463 5.620712 17 H 5.364112 6.796087 5.843201 2.795612 4.529685 18 H 5.904620 6.790464 5.144106 2.616766 5.233432 19 C 4.014198 5.460432 6.372598 4.075903 2.410959 20 H 4.471300 6.312232 7.015635 4.469266 3.256404 21 H 4.244670 5.496540 6.876252 4.926754 2.648915 22 H 4.635508 5.654710 6.333941 3.944353 2.753599 11 12 13 14 15 11 O 0.000000 12 O 2.263249 0.000000 13 O 3.809777 4.871397 0.000000 14 O 3.425018 3.422865 2.263769 0.000000 15 C 2.690434 1.452861 5.664284 4.148372 0.000000 16 H 3.712370 2.003268 6.581706 4.877244 1.094839 17 H 2.904135 2.077214 5.315310 3.688506 1.094125 18 H 2.492421 2.102661 5.972793 4.801345 1.095438 19 C 4.162483 4.385686 2.689153 1.453327 4.708948 20 H 4.696853 4.440921 3.726185 2.000566 4.612489 21 H 4.986475 5.364959 2.561133 2.098557 5.781652 22 H 3.721818 4.361479 2.818376 2.083794 4.456822 16 17 18 19 20 16 H 0.000000 17 H 1.814050 0.000000 18 H 1.816267 1.803069 0.000000 19 C 5.462847 3.948303 5.315731 0.000000 20 H 5.193305 3.763613 5.367318 1.094793 0.000000 21 H 6.540185 5.040533 6.361063 1.094901 1.816271 22 H 5.331453 3.641146 4.874897 1.094952 1.816654 21 22 21 H 0.000000 22 H 1.802093 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1381911 0.8893467 0.5867250 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8588731546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000394 0.000087 0.000149 Rot= 1.000000 0.000023 0.000064 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206811914345 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.62D-05 Max=7.30D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.44D-07 Max=4.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.28D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.70D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034505 -0.000054749 -0.000018202 2 6 0.000015332 0.000018023 0.000002063 3 6 -0.000050707 -0.000012947 0.000014417 4 6 -0.000030142 -0.000070641 -0.000003310 5 1 0.000003890 -0.000004823 -0.000002167 6 1 0.000001572 0.000003860 0.000000900 7 1 -0.000007989 0.000000210 0.000002379 8 1 -0.000003813 -0.000010090 -0.000001168 9 6 0.000065433 -0.000103219 -0.000001639 10 6 0.000052474 0.000058400 0.000005207 11 8 0.000364485 -0.000225652 -0.000186926 12 8 -0.000256035 0.000078550 0.000029089 13 8 0.000109781 0.000156208 -0.000093460 14 8 0.000032816 0.000036236 0.000114402 15 6 -0.000279319 0.000051815 -0.000022726 16 1 -0.000026469 0.000010404 -0.000000017 17 1 -0.000029953 -0.000001093 -0.000004250 18 1 -0.000020663 0.000006213 -0.000001970 19 6 0.000020941 0.000049028 0.000131479 20 1 0.000005956 0.000004252 0.000012068 21 1 0.000000035 0.000005509 0.000014787 22 1 -0.000002131 0.000004506 0.000009046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364485 RMS 0.000086284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 20 Maximum DWI gradient std dev = 0.022683397 at pt 190 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 9.63725 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043697 0.865491 -0.601274 2 6 0 0.464091 1.304270 -0.774749 3 6 0 0.048862 2.587085 -0.054648 4 6 0 -1.232911 2.216282 0.088566 5 1 0 -1.573167 0.763862 -1.573762 6 1 0 0.741202 1.444601 -1.842449 7 1 0 0.656405 3.422788 0.205060 8 1 0 -2.120705 2.626309 0.508730 9 6 0 -1.306842 -0.337747 0.265381 10 6 0 1.539862 0.501974 -0.092797 11 8 0 -1.145922 -0.498678 1.449195 12 8 0 -1.842181 -1.318231 -0.542247 13 8 0 2.341400 0.850357 0.735848 14 8 0 1.543964 -0.767378 -0.632360 15 6 0 -2.119294 -2.600867 0.081313 16 1 0 -2.752909 -3.098479 -0.660036 17 1 0 -1.171469 -3.127321 0.228275 18 1 0 -2.637914 -2.457398 1.035445 19 6 0 2.512546 -1.704032 -0.087597 20 1 0 2.427367 -2.557272 -0.768237 21 1 0 3.514143 -1.262057 -0.104730 22 1 0 2.219511 -1.961880 0.935438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579887 0.000000 3 C 2.111011 1.528585 0.000000 4 C 1.528501 2.111136 1.341994 0.000000 5 H 1.111935 2.254081 2.874513 2.233525 0.000000 6 H 2.249833 1.111966 2.231779 2.867305 2.427325 7 H 3.174947 2.342035 1.065344 2.244715 3.899370 8 H 2.343616 3.174314 2.241863 1.064348 2.846978 9 C 1.506028 2.629504 3.239597 2.561209 2.160305 10 C 2.658095 1.505331 2.563635 3.264968 3.457281 11 O 2.464921 3.284614 3.634692 3.038073 3.303758 12 O 2.325877 3.500065 4.366381 3.641691 2.339124 13 O 3.639644 2.451985 2.982757 3.880777 4.545945 14 O 3.059937 2.340540 3.717727 4.139202 3.598255 15 C 3.693031 4.759917 5.624431 4.898025 3.789318 16 H 4.317165 5.454030 6.367263 5.578304 4.140575 17 H 4.080077 4.829090 5.850101 5.345782 4.306971 18 H 4.032613 5.200902 5.818408 4.971307 4.279972 19 C 4.417373 3.703813 4.948182 5.424790 4.999224 20 H 4.877650 4.331974 5.712346 6.076065 5.261471 21 H 5.054397 4.042002 5.179438 5.888186 5.669491 22 H 4.583016 4.083378 5.136639 5.485749 5.301901 6 7 8 9 10 6 H 0.000000 7 H 2.848282 0.000000 8 H 3.887800 2.904984 0.000000 9 C 3.437179 4.242593 3.083378 0.000000 10 C 2.141888 3.066002 4.274854 2.989505 0.000000 11 O 4.262921 4.491565 3.405910 1.205491 3.254609 12 O 3.999705 5.410976 4.091641 1.378478 3.866958 13 O 3.092148 3.120633 4.807907 3.865565 1.204362 14 O 2.646052 4.364232 5.123377 3.019539 1.379274 15 C 5.314989 6.633569 5.244622 2.411571 4.800766 16 H 5.852050 7.409368 5.876980 3.251023 5.631420 17 H 5.371096 6.800411 5.838147 2.793103 4.541605 18 H 5.909848 6.791072 5.137024 2.618716 5.242578 19 C 4.016348 5.460329 6.369809 4.071738 2.410934 20 H 4.473485 6.312268 7.013210 4.465308 3.256205 21 H 4.246748 5.496400 6.873662 4.922725 2.647590 22 H 4.637474 5.654326 6.330168 3.939790 2.754953 11 12 13 14 15 11 O 0.000000 12 O 2.263247 0.000000 13 O 3.806596 4.882484 0.000000 14 O 3.411826 3.431841 2.263838 0.000000 15 C 2.690307 1.452850 5.677777 4.158181 0.000000 16 H 3.713519 2.003143 6.594981 4.888549 1.094844 17 H 2.898459 2.077586 5.331022 3.699134 1.094131 18 H 2.496760 2.102381 5.985363 4.808934 1.095408 19 C 4.147168 4.395361 2.689285 1.453354 4.720888 20 H 4.682223 4.451442 3.725801 2.000646 4.625555 21 H 4.971281 5.374456 2.558161 2.098739 5.793326 22 H 3.705543 4.369802 2.821944 2.083552 4.468003 16 17 18 19 20 16 H 0.000000 17 H 1.814078 0.000000 18 H 1.816278 1.802993 0.000000 19 C 5.476969 3.962006 5.325038 0.000000 20 H 5.209594 3.777514 5.377762 1.094780 0.000000 21 H 6.554139 5.054211 6.369980 1.094911 1.816288 22 H 5.344375 3.654733 4.883658 1.094968 1.816646 21 22 21 H 0.000000 22 H 1.802157 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1408164 0.8872438 0.5861260 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8343006340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000393 0.000088 0.000153 Rot= 1.000000 0.000023 0.000063 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206844393201 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.13D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.58D-05 Max=7.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.27D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.45D-07 Max=4.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.29D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.70D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034040 -0.000053243 -0.000018726 2 6 0.000015246 0.000017969 0.000003389 3 6 -0.000050046 -0.000013560 0.000016439 4 6 -0.000029927 -0.000069372 -0.000003888 5 1 0.000003958 -0.000004683 -0.000002213 6 1 0.000001568 0.000003949 0.000001091 7 1 -0.000007901 0.000000012 0.000002678 8 1 -0.000003759 -0.000009930 -0.000001351 9 6 0.000062621 -0.000100787 -0.000002363 10 6 0.000051911 0.000056505 0.000005491 11 8 0.000346673 -0.000217667 -0.000185741 12 8 -0.000244759 0.000076886 0.000030464 13 8 0.000108213 0.000150362 -0.000092744 14 8 0.000031596 0.000035671 0.000111204 15 6 -0.000268825 0.000051229 -0.000019515 16 1 -0.000025788 0.000010793 0.000001032 17 1 -0.000029432 -0.000000974 -0.000004706 18 1 -0.000018971 0.000006015 -0.000001558 19 6 0.000020033 0.000047113 0.000126532 20 1 0.000005924 0.000004303 0.000011498 21 1 -0.000000183 0.000005318 0.000014494 22 1 -0.000002192 0.000004090 0.000008491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346673 RMS 0.000083185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 17 Maximum DWI gradient std dev = 0.023332644 at pt 190 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 9.81256 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042252 0.863344 -0.602256 2 6 0 0.464768 1.305007 -0.774656 3 6 0 0.046825 2.586575 -0.053889 4 6 0 -1.234335 2.213312 0.088430 5 1 0 -1.571131 0.761540 -1.575075 6 1 0 0.742193 1.446638 -1.842104 7 1 0 0.652719 3.423223 0.206661 8 1 0 -2.123121 2.621486 0.508279 9 6 0 -1.304020 -0.340797 0.263581 10 6 0 1.541839 0.504410 -0.092772 11 8 0 -1.134494 -0.505704 1.445641 12 8 0 -1.850494 -1.316577 -0.542349 13 8 0 2.345127 0.855282 0.733134 14 8 0 1.544917 -0.766377 -0.628910 15 6 0 -2.130817 -2.598809 0.080583 16 1 0 -2.767115 -3.093657 -0.660326 17 1 0 -1.184717 -3.128765 0.226109 18 1 0 -2.647709 -2.454095 1.035433 19 6 0 2.513408 -1.702045 -0.082220 20 1 0 2.430402 -2.555478 -0.762866 21 1 0 3.514674 -1.259222 -0.097254 22 1 0 2.218267 -1.959933 0.940218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579841 0.000000 3 C 2.111000 1.528594 0.000000 4 C 1.528515 2.111134 1.341995 0.000000 5 H 1.111959 2.254088 2.874464 2.233455 0.000000 6 H 2.249821 1.111966 2.231750 2.867300 2.427371 7 H 3.174942 2.342039 1.065351 2.244735 3.899314 8 H 2.343636 3.174305 2.241856 1.064341 2.846833 9 C 1.506038 2.629680 3.239611 2.561056 2.160359 10 C 2.658182 1.505325 2.563589 3.265015 3.457444 11 O 2.465093 3.281162 3.634046 3.040565 3.304736 12 O 2.325704 3.505297 4.367266 3.638359 2.337335 13 O 3.641108 2.451822 2.983115 3.882324 4.546833 14 O 3.057801 2.340640 3.717151 4.137313 3.597154 15 C 3.692932 4.765320 5.625693 4.894921 3.787664 16 H 4.316987 5.459522 6.367972 5.574403 4.138803 17 H 4.079634 4.835355 5.853222 5.344081 4.304422 18 H 4.032979 5.205265 5.818547 4.967810 4.279495 19 C 4.415243 3.703884 4.947433 5.422612 4.998132 20 H 4.875804 4.332113 5.711812 6.074237 5.260662 21 H 5.052315 4.041790 5.178611 5.886090 5.668584 22 H 4.580513 4.083550 5.135576 5.482880 5.300250 6 7 8 9 10 6 H 0.000000 7 H 2.848216 0.000000 8 H 3.887749 2.905003 0.000000 9 C 3.437414 4.242630 3.083168 0.000000 10 C 2.141819 3.065887 4.274951 2.990029 0.000000 11 O 4.259443 4.490620 3.411062 1.205487 3.248046 12 O 4.005838 5.412282 4.084910 1.378515 3.876343 13 O 3.090461 3.120215 4.809915 3.868767 1.204369 14 O 2.648328 4.364280 5.121066 3.015643 1.379258 15 C 5.321330 6.635423 5.237792 2.411576 4.811281 16 H 5.858849 7.410577 5.868835 3.251537 5.642277 17 H 5.378177 6.804784 5.833147 2.790771 4.553652 18 H 5.915012 6.791359 5.129777 2.620551 5.251467 19 C 4.018532 5.460219 6.367025 4.067595 2.410913 20 H 4.475683 6.312290 7.010802 4.461425 3.255992 21 H 4.248863 5.496221 6.871048 4.918691 2.646223 22 H 4.639486 5.653973 6.326422 3.935218 2.756376 11 12 13 14 15 11 O 0.000000 12 O 2.263244 0.000000 13 O 3.803644 4.893573 0.000000 14 O 3.398669 3.440789 2.263907 0.000000 15 C 2.690192 1.452840 5.691278 4.167998 0.000000 16 H 3.714573 2.003029 6.608394 4.900086 1.094850 17 H 2.893135 2.077934 5.346915 3.709830 1.094137 18 H 2.500864 2.102117 5.997647 4.816279 1.095380 19 C 4.131922 4.404990 2.689431 1.453382 4.732813 20 H 4.667715 4.462014 3.725395 2.000728 4.638750 21 H 4.956115 5.383904 2.555095 2.098928 5.804971 22 H 3.689342 4.377982 2.825669 2.083300 4.479026 16 17 18 19 20 16 H 0.000000 17 H 1.814107 0.000000 18 H 1.816286 1.802923 0.000000 19 C 5.491330 3.975767 5.334028 0.000000 20 H 5.226312 3.791545 5.388076 1.094768 0.000000 21 H 6.568339 5.067941 6.378531 1.094921 1.816305 22 H 5.357341 3.668299 4.891931 1.094985 1.816637 21 22 21 H 0.000000 22 H 1.802224 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1434651 0.8851479 0.5855163 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.8097802243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000393 0.000090 0.000158 Rot= 1.000000 0.000022 0.000062 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206875676394 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.13D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.46D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.55D-05 Max=7.26D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.27D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.46D-07 Max=4.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.30D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.71D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033386 -0.000051686 -0.000018816 2 6 0.000014978 0.000017703 0.000004253 3 6 -0.000048995 -0.000014023 0.000017706 4 6 -0.000029255 -0.000067853 -0.000004120 5 1 0.000003966 -0.000004526 -0.000002211 6 1 0.000001531 0.000003965 0.000001223 7 1 -0.000007763 -0.000000163 0.000002854 8 1 -0.000003644 -0.000009729 -0.000001454 9 6 0.000059766 -0.000098311 -0.000002704 10 6 0.000051038 0.000054497 0.000005554 11 8 0.000328826 -0.000209752 -0.000183870 12 8 -0.000233305 0.000075163 0.000031777 13 8 0.000105494 0.000144361 -0.000091166 14 8 0.000031046 0.000035130 0.000107195 15 6 -0.000258349 0.000050504 -0.000016606 16 1 -0.000024966 0.000011201 0.000002059 17 1 -0.000029003 -0.000000804 -0.000005104 18 1 -0.000017332 0.000005788 -0.000001294 19 6 0.000019322 0.000045322 0.000121632 20 1 0.000005909 0.000004360 0.000010978 21 1 -0.000000401 0.000005117 0.000014204 22 1 -0.000002249 0.000003737 0.000007908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328826 RMS 0.000080000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.024098769 at pt 190 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 9.98787 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040783 0.861176 -0.603273 2 6 0 0.465462 1.305754 -0.774529 3 6 0 0.044764 2.586032 -0.053054 4 6 0 -1.235783 2.210296 0.088285 5 1 0 -1.569031 0.759203 -1.576443 6 1 0 0.743212 1.448751 -1.841713 7 1 0 0.648986 3.423613 0.208404 8 1 0 -2.125586 2.616593 0.507782 9 6 0 -1.301218 -0.343862 0.261735 10 6 0 1.543845 0.506850 -0.092751 11 8 0 -1.123188 -0.512753 1.441977 12 8 0 -1.858765 -1.314900 -0.542401 13 8 0 2.348903 0.860205 0.730380 14 8 0 1.545898 -0.765356 -0.625467 15 6 0 -2.142338 -2.596690 0.079948 16 1 0 -2.781652 -3.088622 -0.660314 17 1 0 -1.198015 -3.130305 0.223676 18 1 0 -2.657139 -2.450701 1.035703 19 6 0 2.514275 -1.700054 -0.076846 20 1 0 2.433548 -2.553615 -0.757586 21 1 0 3.515192 -1.256346 -0.089630 22 1 0 2.216925 -1.958094 0.944930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579794 0.000000 3 C 2.110990 1.528602 0.000000 4 C 1.528529 2.111132 1.341996 0.000000 5 H 1.111982 2.254095 2.874430 2.233392 0.000000 6 H 2.249803 1.111969 2.231713 2.867275 2.427408 7 H 3.174937 2.342044 1.065358 2.244754 3.899276 8 H 2.343657 3.174295 2.241850 1.064333 2.846690 9 C 1.506049 2.629874 3.239605 2.560877 2.160411 10 C 2.658286 1.505318 2.563556 3.265094 3.457603 11 O 2.465262 3.277754 3.633413 3.043050 3.305677 12 O 2.325534 3.510518 4.368083 3.634953 2.335614 13 O 3.642609 2.451656 2.983505 3.883942 4.547729 14 O 3.055653 2.340739 3.716566 4.135420 3.596028 15 C 3.692838 4.770725 5.626874 4.891730 3.786070 16 H 4.316803 5.465102 6.368602 5.570336 4.137089 17 H 4.079276 4.841713 5.856414 5.342451 4.301902 18 H 4.033284 5.209465 5.818449 4.964146 4.279108 19 C 4.413101 3.703955 4.946674 5.420428 4.997011 20 H 4.873970 4.332249 5.711272 6.072424 5.259841 21 H 5.050211 4.041571 5.177748 5.883963 5.667660 22 H 4.577977 4.083732 5.134523 5.480010 5.298536 6 7 8 9 10 6 H 0.000000 7 H 2.848147 0.000000 8 H 3.887671 2.905023 0.000000 9 C 3.437681 4.242642 3.082923 0.000000 10 C 2.141742 3.065776 4.275089 2.990612 0.000000 11 O 4.256003 4.489686 3.416185 1.205482 3.241611 12 O 4.012015 5.413505 4.078077 1.378553 3.885706 13 O 3.088737 3.119814 4.812016 3.872053 1.204376 14 O 2.650627 4.364317 5.118753 3.011787 1.379238 15 C 5.327736 6.637171 5.230835 2.411589 4.821797 16 H 5.865844 7.411691 5.860405 3.252010 5.653271 17 H 5.385346 6.809221 5.828202 2.788613 4.565832 18 H 5.920104 6.791351 5.122374 2.622273 5.260112 19 C 4.020745 5.460096 6.364239 4.063481 2.410894 20 H 4.477890 6.312294 7.008417 4.457634 3.255767 21 H 4.251025 5.495997 6.868401 4.914661 2.644820 22 H 4.641530 5.653643 6.322678 3.930627 2.757855 11 12 13 14 15 11 O 0.000000 12 O 2.263243 0.000000 13 O 3.800894 4.904643 0.000000 14 O 3.385581 3.449729 2.263976 0.000000 15 C 2.690090 1.452830 5.704772 4.177856 0.000000 16 H 3.715539 2.002926 6.621923 4.911871 1.094855 17 H 2.888155 2.078259 5.362979 3.720630 1.094143 18 H 2.504737 2.101870 6.009640 4.823422 1.095354 19 C 4.116752 4.414585 2.689589 1.453410 4.744742 20 H 4.653340 4.472658 3.724966 2.000812 4.652102 21 H 4.940984 5.393314 2.551947 2.099121 5.816608 22 H 3.673203 4.386012 2.829533 2.083038 4.489897 16 17 18 19 20 16 H 0.000000 17 H 1.814134 0.000000 18 H 1.816293 1.802857 0.000000 19 C 5.505942 3.989614 5.342729 0.000000 20 H 5.243473 3.805745 5.398293 1.094755 0.000000 21 H 6.582793 5.081752 6.386746 1.094932 1.816322 22 H 5.370352 3.681861 4.899735 1.095002 1.816627 21 22 21 H 0.000000 22 H 1.802294 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1461358 0.8830568 0.5848965 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7851991014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000393 0.000091 0.000162 Rot= 1.000000 0.000022 0.000061 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206905732523 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.51D-05 Max=7.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.26D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.79D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.47D-07 Max=4.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.31D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.71D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032572 -0.000050015 -0.000018616 2 6 0.000014610 0.000017192 0.000004792 3 6 -0.000047646 -0.000014363 0.000018384 4 6 -0.000028266 -0.000066093 -0.000004167 5 1 0.000003926 -0.000004356 -0.000002173 6 1 0.000001468 0.000003921 0.000001311 7 1 -0.000007573 -0.000000316 0.000002933 8 1 -0.000003485 -0.000009493 -0.000001503 9 6 0.000056839 -0.000095792 -0.000002672 10 6 0.000049863 0.000052380 0.000005473 11 8 0.000310976 -0.000201783 -0.000181450 12 8 -0.000221763 0.000073411 0.000033058 13 8 0.000101797 0.000138156 -0.000088762 14 8 0.000031004 0.000034553 0.000102526 15 6 -0.000247824 0.000049652 -0.000013926 16 1 -0.000024009 0.000011608 0.000003075 17 1 -0.000028628 -0.000000560 -0.000005456 18 1 -0.000015738 0.000005511 -0.000001153 19 6 0.000018865 0.000043626 0.000116646 20 1 0.000005914 0.000004428 0.000010485 21 1 -0.000000623 0.000004916 0.000013900 22 1 -0.000002279 0.000003420 0.000007295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310976 RMS 0.000076731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.025035656 at pt 143 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.16319 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039292 0.858989 -0.604317 2 6 0 0.466168 1.306504 -0.774379 3 6 0 0.042685 2.585455 -0.052162 4 6 0 -1.237247 2.207238 0.088134 5 1 0 -1.566880 0.756855 -1.577853 6 1 0 0.744251 1.450917 -1.841290 7 1 0 0.645219 3.423962 0.210255 8 1 0 -2.128083 2.611636 0.507255 9 6 0 -1.298438 -0.346944 0.259851 10 6 0 1.545876 0.509290 -0.092735 11 8 0 -1.112002 -0.519831 1.438210 12 8 0 -1.866999 -1.313197 -0.542399 13 8 0 2.352701 0.865122 0.727607 14 8 0 1.546927 -0.764312 -0.622049 15 6 0 -2.153864 -2.594507 0.079405 16 1 0 -2.796520 -3.083367 -0.660006 17 1 0 -1.211375 -3.131940 0.220982 18 1 0 -2.666220 -2.447219 1.036246 19 6 0 2.515161 -1.698053 -0.071478 20 1 0 2.436831 -2.551677 -0.752398 21 1 0 3.515708 -1.253419 -0.081848 22 1 0 2.215486 -1.956355 0.949570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579747 0.000000 3 C 2.110980 1.528611 0.000000 4 C 1.528545 2.111130 1.341997 0.000000 5 H 1.112004 2.254100 2.874406 2.233334 0.000000 6 H 2.249780 1.111974 2.231670 2.867234 2.427437 7 H 3.174932 2.342048 1.065365 2.244773 3.899252 8 H 2.343679 3.174286 2.241844 1.064326 2.846548 9 C 1.506060 2.630087 3.239588 2.560679 2.160461 10 C 2.658402 1.505310 2.563531 3.265197 3.457761 11 O 2.465431 3.274396 3.632811 3.045537 3.306581 12 O 2.325365 3.515724 4.368834 3.631476 2.333956 13 O 3.644129 2.451487 2.983917 3.885605 4.548624 14 O 3.053514 2.340838 3.715973 4.133532 3.594899 15 C 3.692747 4.776128 5.627979 4.888458 3.784532 16 H 4.316609 5.470756 6.369152 5.566106 4.135427 17 H 4.079000 4.848162 5.859682 5.340892 4.299408 18 H 4.033528 5.213506 5.818127 4.960327 4.278803 19 C 4.410955 3.704026 4.945903 5.418241 4.995878 20 H 4.872166 4.332384 5.710726 6.070635 5.259036 21 H 5.048096 4.041349 5.176845 5.881804 5.666740 22 H 4.575402 4.083915 5.133475 5.477129 5.296760 6 7 8 9 10 6 H 0.000000 7 H 2.848078 0.000000 8 H 3.887574 2.905045 0.000000 9 C 3.437976 4.242640 3.082648 0.000000 10 C 2.141660 3.065664 4.275257 2.991250 0.000000 11 O 4.252605 4.488786 3.421284 1.205478 3.235306 12 O 4.018218 5.414647 4.071149 1.378590 3.895045 13 O 3.086989 3.119424 4.814176 3.875399 1.204386 14 O 2.652938 4.364338 5.116449 3.007997 1.379216 15 C 5.334192 6.638822 5.223758 2.411608 4.832315 16 H 5.873008 7.412708 5.851697 3.252444 5.664396 17 H 5.392589 6.813729 5.823312 2.786627 4.578145 18 H 5.925116 6.791071 5.114825 2.623884 5.268520 19 C 4.022980 5.459954 6.361452 4.059411 2.410877 20 H 4.480097 6.312276 7.006066 4.453956 3.255530 21 H 4.253240 5.495719 6.865717 4.910648 2.643388 22 H 4.643591 5.653329 6.318922 3.926013 2.759381 11 12 13 14 15 11 O 0.000000 12 O 2.263242 0.000000 13 O 3.798318 4.915675 0.000000 14 O 3.372587 3.458686 2.264045 0.000000 15 C 2.690002 1.452821 5.718246 4.187781 0.000000 16 H 3.716427 2.002833 6.635549 4.923919 1.094860 17 H 2.883510 2.078561 5.379202 3.731567 1.094150 18 H 2.508384 2.101638 6.021331 4.830396 1.095330 19 C 4.101668 4.424162 2.689758 1.453437 4.756700 20 H 4.639114 4.483401 3.724515 2.000898 4.665642 21 H 4.925894 5.402705 2.548729 2.099320 5.828256 22 H 3.657123 4.393895 2.833519 2.082769 4.500628 16 17 18 19 20 16 H 0.000000 17 H 1.814162 0.000000 18 H 1.816297 1.802796 0.000000 19 C 5.520817 4.003578 5.351170 0.000000 20 H 5.261101 3.820154 5.408446 1.094743 0.000000 21 H 6.597515 5.095671 6.394649 1.094943 1.816339 22 H 5.383409 3.695432 4.907088 1.095019 1.816618 21 22 21 H 0.000000 22 H 1.802365 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1488265 0.8809685 0.5842670 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7604381605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000393 0.000093 0.000166 Rot= 1.000000 0.000022 0.000060 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206934528697 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.48D-05 Max=7.23D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.34D-05 Max=2.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.48D-07 Max=4.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.31D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.72D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031599 -0.000048295 -0.000018184 2 6 0.000014127 0.000016520 0.000005077 3 6 -0.000046037 -0.000014596 0.000018562 4 6 -0.000027034 -0.000064106 -0.000004121 5 1 0.000003850 -0.000004179 -0.000002111 6 1 0.000001392 0.000003826 0.000001363 7 1 -0.000007348 -0.000000451 0.000002938 8 1 -0.000003297 -0.000009222 -0.000001518 9 6 0.000053835 -0.000093183 -0.000002331 10 6 0.000048431 0.000050136 0.000005342 11 8 0.000293144 -0.000193659 -0.000178578 12 8 -0.000210207 0.000071647 0.000034319 13 8 0.000097274 0.000131710 -0.000085560 14 8 0.000031350 0.000033897 0.000097325 15 6 -0.000237186 0.000048652 -0.000011416 16 1 -0.000022911 0.000012012 0.000004088 17 1 -0.000028310 -0.000000263 -0.000005754 18 1 -0.000014173 0.000005199 -0.000001132 19 6 0.000018686 0.000042001 0.000111473 20 1 0.000005939 0.000004510 0.000010010 21 1 -0.000000849 0.000004707 0.000013567 22 1 -0.000002275 0.000003136 0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293144 RMS 0.000073383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.026181935 at pt 143 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.33850 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037783 0.856782 -0.605382 2 6 0 0.466884 1.307250 -0.774213 3 6 0 0.040596 2.584845 -0.051228 4 6 0 -1.238718 2.204139 0.087981 5 1 0 -1.564689 0.754497 -1.579296 6 1 0 0.745303 1.453119 -1.840845 7 1 0 0.641428 3.424269 0.212184 8 1 0 -2.130597 2.606622 0.506709 9 6 0 -1.295681 -0.350043 0.257934 10 6 0 1.547926 0.511728 -0.092725 11 8 0 -1.100933 -0.526944 1.434348 12 8 0 -1.875203 -1.311464 -0.542340 13 8 0 2.356498 0.870028 0.724833 14 8 0 1.548020 -0.763242 -0.618670 15 6 0 -2.165404 -2.592258 0.078956 16 1 0 -2.811717 -3.077884 -0.659405 17 1 0 -1.224811 -3.133663 0.218032 18 1 0 -2.674965 -2.443651 1.037059 19 6 0 2.516084 -1.696034 -0.066121 20 1 0 2.440276 -2.549658 -0.747306 21 1 0 3.516236 -1.250432 -0.073904 22 1 0 2.213959 -1.954711 0.954129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579699 0.000000 3 C 2.110969 1.528620 0.000000 4 C 1.528561 2.111129 1.341998 0.000000 5 H 1.112025 2.254103 2.874388 2.233278 0.000000 6 H 2.249752 1.111979 2.231624 2.867183 2.427456 7 H 3.174926 2.342053 1.065372 2.244792 3.899235 8 H 2.343700 3.174277 2.241839 1.064318 2.846407 9 C 1.506071 2.630320 3.239566 2.560464 2.160507 10 C 2.658528 1.505302 2.563509 3.265317 3.457918 11 O 2.465599 3.271094 3.632252 3.048032 3.307447 12 O 2.325196 3.520909 4.369520 3.627931 2.332358 13 O 3.645654 2.451315 2.984338 3.887288 4.549512 14 O 3.051398 2.340938 3.715375 4.131660 3.593785 15 C 3.692658 4.781527 5.629013 4.885106 3.783045 16 H 4.316405 5.476478 6.369621 5.561716 4.133814 17 H 4.078804 4.854698 5.863028 5.339405 4.296940 18 H 4.033712 5.217392 5.817595 4.956360 4.278572 19 C 4.408814 3.704097 4.945118 5.416053 4.994748 20 H 4.870408 4.332522 5.710177 6.068879 5.258269 21 H 5.045979 4.041128 5.175900 5.879613 5.665840 22 H 4.572789 4.084095 5.132429 5.474233 5.294925 6 7 8 9 10 6 H 0.000000 7 H 2.848008 0.000000 8 H 3.887464 2.905067 0.000000 9 C 3.438296 4.242631 3.082344 0.000000 10 C 2.141575 3.065551 4.275445 2.991941 0.000000 11 O 4.249249 4.487938 3.426362 1.205474 3.229124 12 O 4.024436 5.415709 4.064127 1.378628 3.904356 13 O 3.085231 3.119042 4.816363 3.878785 1.204396 14 O 2.655245 4.364342 5.114165 3.004298 1.379191 15 C 5.340686 6.640381 5.216564 2.411635 4.842833 16 H 5.880321 7.413628 5.842718 3.252844 5.675644 17 H 5.399898 6.818311 5.818476 2.784808 4.590591 18 H 5.930040 6.790536 5.107139 2.625387 5.276693 19 C 4.025230 5.459789 6.358666 4.055398 2.410862 20 H 4.482297 6.312233 7.003761 4.450415 3.255281 21 H 4.255507 5.495379 6.862995 4.906665 2.641932 22 H 4.645658 5.653032 6.315150 3.921380 2.760947 11 12 13 14 15 11 O 0.000000 12 O 2.263241 0.000000 13 O 3.795888 4.926655 0.000000 14 O 3.359713 3.467683 2.264113 0.000000 15 C 2.689928 1.452811 5.731682 4.197797 0.000000 16 H 3.717241 2.002749 6.649254 4.936247 1.094865 17 H 2.879194 2.078842 5.395569 3.742668 1.094156 18 H 2.511809 2.101421 6.032709 4.837233 1.095308 19 C 4.086684 4.433743 2.689936 1.453465 4.768710 20 H 4.625056 4.494274 3.724039 2.000987 4.679403 21 H 4.910856 5.412095 2.545452 2.099523 5.839940 22 H 3.641104 4.401640 2.837613 2.082492 4.511232 16 17 18 19 20 16 H 0.000000 17 H 1.814188 0.000000 18 H 1.816300 1.802739 0.000000 19 C 5.535970 4.017688 5.359377 0.000000 20 H 5.279222 3.834815 5.418569 1.094730 0.000000 21 H 6.612517 5.109728 6.402264 1.094955 1.816356 22 H 5.396521 3.709031 4.914013 1.095036 1.816608 21 22 21 H 0.000000 22 H 1.802439 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1515351 0.8788812 0.5836282 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7353708755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000393 0.000095 0.000169 Rot= 1.000000 0.000022 0.000059 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206962032040 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.12D-03 Max=2.05D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.44D-05 Max=7.21D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.25D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.49D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.32D-07 Max=1.39D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.73D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030498 -0.000046503 -0.000017599 2 6 0.000013580 0.000015686 0.000005184 3 6 -0.000044230 -0.000014732 0.000018343 4 6 -0.000025636 -0.000061904 -0.000004060 5 1 0.000003745 -0.000003997 -0.000002032 6 1 0.000001306 0.000003689 0.000001387 7 1 -0.000007090 -0.000000570 0.000002883 8 1 -0.000003088 -0.000008917 -0.000001514 9 6 0.000050748 -0.000090511 -0.000001732 10 6 0.000046732 0.000047745 0.000005165 11 8 0.000275343 -0.000185320 -0.000175308 12 8 -0.000198643 0.000069874 0.000035586 13 8 0.000092072 0.000125033 -0.000081570 14 8 0.000031988 0.000033165 0.000091674 15 6 -0.000226417 0.000047511 -0.000009036 16 1 -0.000021686 0.000012407 0.000005103 17 1 -0.000028033 0.000000097 -0.000005999 18 1 -0.000012638 0.000004848 -0.000001216 19 6 0.000018776 0.000040424 0.000106056 20 1 0.000005982 0.000004608 0.000009543 21 1 -0.000001083 0.000004493 0.000013195 22 1 -0.000002227 0.000002874 0.000005951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275343 RMS 0.000069958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 19 Maximum DWI gradient std dev = 0.027588085 at pt 143 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.51381 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036258 0.854554 -0.606465 2 6 0 0.467608 1.307987 -0.774038 3 6 0 0.038500 2.584203 -0.050267 4 6 0 -1.240191 2.201004 0.087823 5 1 0 -1.562464 0.752130 -1.580767 6 1 0 0.746363 1.455339 -1.840384 7 1 0 0.637621 3.424538 0.214167 8 1 0 -2.133119 2.601559 0.506145 9 6 0 -1.292949 -0.353157 0.255989 10 6 0 1.549990 0.514161 -0.092719 11 8 0 -1.089976 -0.534093 1.430392 12 8 0 -1.883383 -1.309698 -0.542220 13 8 0 2.360268 0.874916 0.722083 14 8 0 1.549197 -0.762144 -0.615346 15 6 0 -2.176966 -2.589939 0.078602 16 1 0 -2.827249 -3.072165 -0.658508 17 1 0 -1.238336 -3.135472 0.214830 18 1 0 -2.683382 -2.439999 1.038141 19 6 0 2.517059 -1.693992 -0.060782 20 1 0 2.443914 -2.547550 -0.742320 21 1 0 3.516788 -1.247370 -0.065797 22 1 0 2.212355 -1.953161 0.958594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579651 0.000000 3 C 2.110959 1.528629 0.000000 4 C 1.528578 2.111128 1.341999 0.000000 5 H 1.112047 2.254104 2.874372 2.233225 0.000000 6 H 2.249720 1.111986 2.231575 2.867123 2.427465 7 H 3.174921 2.342059 1.065380 2.244811 3.899222 8 H 2.343721 3.174268 2.241835 1.064311 2.846267 9 C 1.506082 2.630574 3.239543 2.560235 2.160549 10 C 2.658662 1.505293 2.563490 3.265447 3.458076 11 O 2.465768 3.267849 3.631746 3.050543 3.308277 12 O 2.325024 3.526071 4.370140 3.624318 2.330815 13 O 3.647170 2.451140 2.984760 3.888971 4.550387 14 O 3.049322 2.341038 3.714775 4.129815 3.592700 15 C 3.692569 4.786919 5.629978 4.881677 3.781606 16 H 4.316188 5.482259 6.370006 5.557165 4.132248 17 H 4.078685 4.861320 5.866453 5.337988 4.294494 18 H 4.033835 5.221123 5.816862 4.952253 4.278413 19 C 4.406691 3.704168 4.944322 5.413871 4.993634 20 H 4.868713 4.332662 5.709628 6.067168 5.257561 21 H 5.043872 4.040910 5.174909 5.877392 5.664975 22 H 4.570139 4.084268 5.131386 5.471326 5.293035 6 7 8 9 10 6 H 0.000000 7 H 2.847937 0.000000 8 H 3.887343 2.905090 0.000000 9 C 3.438638 4.242621 3.082014 0.000000 10 C 2.141488 3.065435 4.275648 2.992681 0.000000 11 O 4.245935 4.487154 3.431427 1.205470 3.223062 12 O 4.030661 5.416694 4.057014 1.378666 3.913638 13 O 3.083475 3.118663 4.818553 3.882191 1.204407 14 O 2.657535 4.364328 5.111916 3.000714 1.379163 15 C 5.347208 6.641853 5.209258 2.411669 4.853348 16 H 5.887770 7.414448 5.833470 3.253212 5.687009 17 H 5.407263 6.822972 5.813693 2.783155 4.603169 18 H 5.934873 6.789756 5.099325 2.626780 5.284633 19 C 4.027485 5.459600 6.355889 4.051462 2.410846 20 H 4.484479 6.312162 7.001516 4.447036 3.255020 21 H 4.257823 5.494971 6.860235 4.902727 2.640457 22 H 4.647719 5.652752 6.311365 3.916737 2.762546 11 12 13 14 15 11 O 0.000000 12 O 2.263241 0.000000 13 O 3.793573 4.937568 0.000000 14 O 3.346981 3.476747 2.264181 0.000000 15 C 2.689868 1.452800 5.745066 4.207931 0.000000 16 H 3.717988 2.002672 6.663019 4.948873 1.094870 17 H 2.875200 2.079102 5.412068 3.753960 1.094162 18 H 2.515011 2.101219 6.043754 4.843959 1.095288 19 C 4.071814 4.443350 2.690121 1.453492 4.780797 20 H 4.611190 4.505310 3.723540 2.001079 4.693425 21 H 4.895879 5.421505 2.542124 2.099730 5.851682 22 H 3.625154 4.409259 2.841802 2.082208 4.521727 16 17 18 19 20 16 H 0.000000 17 H 1.814214 0.000000 18 H 1.816301 1.802687 0.000000 19 C 5.551421 4.031975 5.367378 0.000000 20 H 5.297868 3.849773 5.428699 1.094717 0.000000 21 H 6.627820 5.123952 6.409614 1.094968 1.816373 22 H 5.409695 3.722676 4.920527 1.095053 1.816598 21 22 21 H 0.000000 22 H 1.802516 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1542592 0.8767932 0.5829802 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.7098612120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension 2\SJP115_TS_IRC.chk" B after Tr= -0.000392 0.000098 0.000172 Rot= 1.000000 0.000023 0.000058 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206988210822 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.04D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.11D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=7.19D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.32D-05 Max=2.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.49D-07 Max=4.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.33D-07 Max=1.40D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.73D-08 Max=1.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029286 -0.000044655 -0.000016908 2 6 0.000012978 0.000014726 0.000005157 3 6 -0.000042265 -0.000014781 0.000017792 4 6 -0.000024123 -0.000059505 -0.000004036 5 1 0.000003619 -0.000003812 -0.000001941 6 1 0.000001217 0.000003518 0.000001389 7 1 -0.000006805 -0.000000677 0.000002780 8 1 -0.000002865 -0.000008581 -0.000001503 9 6 0.000047587 -0.000087762 -0.000000900 10 6 0.000044796 0.000045227 0.000004987 11 8 0.000257592 -0.000176719 -0.000171684 12 8 -0.000187086 0.000068074 0.000036849 13 8 0.000086294 0.000118119 -0.000076833 14 8 0.000032845 0.000032339 0.000085641 15 6 -0.000215512 0.000046219 -0.000006752 16 1 -0.000020329 0.000012795 0.000006133 17 1 -0.000027802 0.000000522 -0.000006193 18 1 -0.000011121 0.000004456 -0.000001407 19 6 0.000019117 0.000038872 0.000100352 20 1 0.000006036 0.000004724 0.000009083 21 1 -0.000001329 0.000004270 0.000012776 22 1 -0.000002131 0.000002630 0.000005218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257592 RMS 0.000066465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 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 23 Maximum DWI gradient std dev = 0.029319204 at pt 143 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17531 NET REACTION COORDINATE UP TO THIS POINT = 10.68913 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001455 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.150781 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05621 -10.68913 2 -0.05618 -10.51381 3 -0.05615 -10.33850 4 -0.05612 -10.16319 5 -0.05609 -9.98787 6 -0.05606 -9.81256 7 -0.05603 -9.63725 8 -0.05600 -9.46194 9 -0.05596 -9.28663 10 -0.05593 -9.11133 11 -0.05589 -8.93603 12 -0.05585 -8.76074 13 -0.05581 -8.58548 14 -0.05577 -8.41027 15 -0.05573 -8.23513 16 -0.05568 -8.06008 17 -0.05563 -7.88509 18 -0.05557 -7.71010 19 -0.05550 -7.53505 20 -0.05542 -7.35993 21 -0.05533 -7.18476 22 -0.05522 -7.00955 23 -0.05509 -6.83432 24 -0.05494 -6.65907 25 -0.05477 -6.48381 26 -0.05458 -6.30856 27 -0.05437 -6.13331 28 -0.05413 -5.95807 29 -0.05386 -5.78285 30 -0.05357 -5.60765 31 -0.05323 -5.43246 32 -0.05286 -5.25727 33 -0.05243 -5.08208 34 -0.05195 -4.90689 35 -0.05141 -4.73169 36 -0.05079 -4.55649 37 -0.05009 -4.38128 38 -0.04929 -4.20607 39 -0.04839 -4.03086 40 -0.04737 -3.85566 41 -0.04621 -3.68046 42 -0.04490 -3.50529 43 -0.04343 -3.33013 44 -0.04175 -3.15498 45 -0.03986 -2.97982 46 -0.03773 -2.80463 47 -0.03536 -2.62940 48 -0.03277 -2.45415 49 -0.02998 -2.27887 50 -0.02704 -2.10359 51 -0.02398 -1.92830 52 -0.02086 -1.75300 53 -0.01774 -1.57770 54 -0.01467 -1.40241 55 -0.01171 -1.22711 56 -0.00894 -1.05181 57 -0.00642 -0.87651 58 -0.00423 -0.70121 59 -0.00243 -0.52591 60 -0.00110 -0.35062 61 -0.00028 -0.17534 62 0.00000 0.00000 63 -0.00027 0.17534 64 -0.00106 0.35062 65 -0.00231 0.52592 66 -0.00395 0.70122 67 -0.00590 0.87651 68 -0.00807 1.05181 69 -0.01040 1.22710 70 -0.01281 1.40240 71 -0.01527 1.57769 72 -0.01772 1.75298 73 -0.02015 1.92827 74 -0.02254 2.10356 75 -0.02486 2.27886 76 -0.02710 2.45415 77 -0.02926 2.62945 78 -0.03133 2.80475 79 -0.03331 2.98004 80 -0.03520 3.15534 81 -0.03700 3.33064 82 -0.03871 3.50594 83 -0.04032 3.68124 84 -0.04185 3.85654 85 -0.04328 4.03184 86 -0.04464 4.20714 87 -0.04591 4.38243 88 -0.04710 4.55773 89 -0.04822 4.73302 90 -0.04927 4.90831 91 -0.05025 5.08360 92 -0.05117 5.25889 93 -0.05202 5.43418 94 -0.05283 5.60946 95 -0.05358 5.78475 96 -0.05428 5.96003 97 -0.05494 6.13531 98 -0.05555 6.31059 99 -0.05614 6.48587 100 -0.05668 6.66115 101 -0.05720 6.83643 102 -0.05769 7.01171 103 -0.05815 7.18699 104 -0.05859 7.36227 105 -0.05901 7.53756 106 -0.05942 7.71285 107 -0.05980 7.88814 108 -0.06017 8.06343 109 -0.06052 8.23873 110 -0.06087 8.41402 111 -0.06119 8.58932 112 -0.06151 8.76462 113 -0.06182 8.93991 114 -0.06211 9.11521 115 -0.06240 9.29051 116 -0.06268 9.46581 117 -0.06295 9.64111 118 -0.06321 9.81641 119 -0.06347 9.99171 120 -0.06372 10.16701 121 -0.06396 10.34231 122 -0.06420 10.51762 123 -0.06443 10.69292 124 -0.06465 10.86822 125 -0.06488 11.04353 126 -0.06509 11.21883 127 -0.06531 11.39414 128 -0.06552 11.56944 129 -0.06573 11.74475 130 -0.06593 11.92006 131 -0.06613 12.09537 132 -0.06633 12.27068 133 -0.06652 12.44598 134 -0.06671 12.62129 135 -0.06690 12.79660 136 -0.06709 12.97191 137 -0.06727 13.14722 138 -0.06745 13.32254 139 -0.06763 13.49785 140 -0.06780 13.67316 141 -0.06798 13.84847 142 -0.06815 14.02378 143 -0.06832 14.19909 144 -0.06848 14.37440 145 -0.06865 14.54972 146 -0.06881 14.72503 147 -0.06897 14.90034 148 -0.06912 15.07565 149 -0.06928 15.25097 150 -0.06943 15.42628 151 -0.06958 15.60159 152 -0.06973 15.77690 153 -0.06987 15.95222 154 -0.07001 16.12753 155 -0.07015 16.30284 156 -0.07029 16.47815 157 -0.07043 16.65347 158 -0.07056 16.82878 159 -0.07069 17.00409 160 -0.07082 17.17940 161 -0.07095 17.35472 162 -0.07107 17.53003 163 -0.07119 17.70534 164 -0.07131 17.88065 165 -0.07142 18.05596 166 -0.07154 18.23128 167 -0.07165 18.40659 168 -0.07175 18.58190 169 -0.07186 18.75721 170 -0.07196 18.93252 171 -0.07206 19.10783 172 -0.07216 19.28314 173 -0.07225 19.45846 174 -0.07234 19.63377 175 -0.07243 19.80908 176 -0.07252 19.98439 177 -0.07260 20.15970 178 -0.07268 20.33501 179 -0.07276 20.51032 180 -0.07284 20.68563 181 -0.07291 20.86094 182 -0.07298 21.03625 183 -0.07305 21.21156 184 -0.07312 21.38687 185 -0.07318 21.56218 186 -0.07324 21.73748 187 -0.07330 21.91279 188 -0.07336 22.08810 189 -0.07341 22.26341 190 -0.07346 22.43872 191 -0.07351 22.61403 192 -0.07356 22.78934 193 -0.07360 22.96465 194 -0.07365 23.13996 195 -0.07369 23.31526 196 -0.07373 23.49057 197 -0.07376 23.66588 198 -0.07380 23.84118 199 -0.07383 24.01649 200 -0.07387 24.19179 201 -0.07389 24.36710 202 -0.07392 24.54240 203 -0.07395 24.71770 -------------------------------------------------------------------------- Total number of points: 202 Total number of gradient calculations: 203 Total number of Hessian calculations: 203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036258 0.854554 -0.606465 2 6 0 0.467608 1.307987 -0.774038 3 6 0 0.038500 2.584203 -0.050267 4 6 0 -1.240191 2.201004 0.087823 5 1 0 -1.562464 0.752130 -1.580767 6 1 0 0.746363 1.455339 -1.840384 7 1 0 0.637621 3.424538 0.214167 8 1 0 -2.133119 2.601559 0.506145 9 6 0 -1.292949 -0.353157 0.255989 10 6 0 1.549990 0.514161 -0.092719 11 8 0 -1.089976 -0.534093 1.430392 12 8 0 -1.883383 -1.309698 -0.542220 13 8 0 2.360268 0.874916 0.722083 14 8 0 1.549197 -0.762144 -0.615346 15 6 0 -2.176966 -2.589939 0.078602 16 1 0 -2.827249 -3.072165 -0.658508 17 1 0 -1.238336 -3.135472 0.214830 18 1 0 -2.683382 -2.439999 1.038141 19 6 0 2.517059 -1.693992 -0.060782 20 1 0 2.443914 -2.547550 -0.742320 21 1 0 3.516788 -1.247370 -0.065797 22 1 0 2.212355 -1.953161 0.958594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579651 0.000000 3 C 2.110959 1.528629 0.000000 4 C 1.528578 2.111128 1.341999 0.000000 5 H 1.112047 2.254104 2.874372 2.233225 0.000000 6 H 2.249720 1.111986 2.231575 2.867123 2.427465 7 H 3.174921 2.342059 1.065380 2.244811 3.899222 8 H 2.343721 3.174268 2.241835 1.064311 2.846267 9 C 1.506082 2.630574 3.239543 2.560235 2.160549 10 C 2.658662 1.505293 2.563490 3.265447 3.458076 11 O 2.465768 3.267849 3.631746 3.050543 3.308277 12 O 2.325024 3.526071 4.370140 3.624318 2.330815 13 O 3.647170 2.451140 2.984760 3.888971 4.550387 14 O 3.049322 2.341038 3.714775 4.129815 3.592700 15 C 3.692569 4.786919 5.629978 4.881677 3.781606 16 H 4.316188 5.482259 6.370006 5.557165 4.132248 17 H 4.078685 4.861320 5.866453 5.337988 4.294494 18 H 4.033835 5.221123 5.816862 4.952253 4.278413 19 C 4.406691 3.704168 4.944322 5.413871 4.993634 20 H 4.868713 4.332662 5.709628 6.067168 5.257561 21 H 5.043872 4.040910 5.174909 5.877392 5.664975 22 H 4.570139 4.084268 5.131386 5.471326 5.293035 6 7 8 9 10 6 H 0.000000 7 H 2.847937 0.000000 8 H 3.887343 2.905090 0.000000 9 C 3.438638 4.242621 3.082014 0.000000 10 C 2.141488 3.065435 4.275648 2.992681 0.000000 11 O 4.245935 4.487154 3.431427 1.205470 3.223062 12 O 4.030661 5.416694 4.057014 1.378666 3.913638 13 O 3.083475 3.118663 4.818553 3.882191 1.204407 14 O 2.657535 4.364328 5.111916 3.000714 1.379163 15 C 5.347208 6.641853 5.209258 2.411669 4.853348 16 H 5.887770 7.414448 5.833470 3.253212 5.687009 17 H 5.407263 6.822972 5.813693 2.783155 4.603169 18 H 5.934873 6.789756 5.099325 2.626780 5.284633 19 C 4.027485 5.459600 6.355889 4.051462 2.410846 20 H 4.484479 6.312162 7.001516 4.447036 3.255020 21 H 4.257823 5.494971 6.860235 4.902727 2.640457 22 H 4.647719 5.652752 6.311365 3.916737 2.762546 11 12 13 14 15 11 O 0.000000 12 O 2.263241 0.000000 13 O 3.793573 4.937568 0.000000 14 O 3.346981 3.476747 2.264181 0.000000 15 C 2.689868 1.452800 5.745066 4.207931 0.000000 16 H 3.717988 2.002672 6.663019 4.948873 1.094870 17 H 2.875200 2.079102 5.412068 3.753960 1.094162 18 H 2.515011 2.101219 6.043754 4.843959 1.095288 19 C 4.071814 4.443350 2.690121 1.453492 4.780797 20 H 4.611190 4.505310 3.723540 2.001079 4.693425 21 H 4.895879 5.421505 2.542124 2.099730 5.851682 22 H 3.625154 4.409259 2.841802 2.082208 4.521727 16 17 18 19 20 16 H 0.000000 17 H 1.814214 0.000000 18 H 1.816301 1.802687 0.000000 19 C 5.551421 4.031975 5.367378 0.000000 20 H 5.297868 3.849773 5.428699 1.094717 0.000000 21 H 6.627820 5.123952 6.409614 1.094968 1.816373 22 H 5.409695 3.722676 4.920527 1.095053 1.816598 21 22 21 H 0.000000 22 H 1.802516 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1542592 0.8767932 0.5829802 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19035 -1.18549 -1.14725 -1.12477 -1.12367 Alpha occ. eigenvalues -- -0.98087 -0.97726 -0.88642 -0.88244 -0.77652 Alpha occ. eigenvalues -- -0.77316 -0.68756 -0.67547 -0.65090 -0.63412 Alpha occ. eigenvalues -- -0.62578 -0.60807 -0.59683 -0.58259 -0.54998 Alpha occ. eigenvalues -- -0.54477 -0.52897 -0.52029 -0.51498 -0.48930 Alpha occ. eigenvalues -- -0.47991 -0.47255 -0.45722 -0.41970 -0.41957 Alpha occ. eigenvalues -- -0.41837 -0.40527 -0.38975 Alpha virt. eigenvalues -- 0.00866 0.01139 0.02314 0.03774 0.04744 Alpha virt. eigenvalues -- 0.07980 0.09154 0.10547 0.10958 0.12066 Alpha virt. eigenvalues -- 0.12848 0.13569 0.15881 0.16463 0.18027 Alpha virt. eigenvalues -- 0.18454 0.18891 0.18970 0.19109 0.19208 Alpha virt. eigenvalues -- 0.19253 0.20537 0.20674 0.20784 0.21020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212840 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138535 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811911 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814472 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826247 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829279 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.379425 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.382146 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.490049 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.433314 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.480938 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.440727 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176752 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843660 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847797 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.174762 0.000000 0.000000 0.000000 20 H 0.000000 0.844034 0.000000 0.000000 21 H 0.000000 0.000000 0.849011 0.000000 22 H 0.000000 0.000000 0.000000 0.848669 Mulliken charges: 1 1 C -0.206677 2 C -0.212840 3 C -0.114944 4 C -0.138535 5 H 0.188089 6 H 0.185528 7 H 0.173753 8 H 0.170721 9 C 0.620575 10 C 0.617854 11 O -0.490049 12 O -0.433314 13 O -0.480938 14 O -0.440727 15 C -0.176752 16 H 0.156340 17 H 0.146190 18 H 0.152203 19 C -0.174762 20 H 0.155966 21 H 0.150989 22 H 0.151331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018588 2 C -0.027312 3 C 0.058808 4 C 0.032186 9 C 0.620575 10 C 0.617854 11 O -0.490049 12 O -0.433314 13 O -0.480938 14 O -0.440727 15 C 0.277980 19 C 0.283524 APT charges: 1 1 C -0.206677 2 C -0.212840 3 C -0.114944 4 C -0.138535 5 H 0.188089 6 H 0.185528 7 H 0.173753 8 H 0.170721 9 C 0.620575 10 C 0.617854 11 O -0.490049 12 O -0.433314 13 O -0.480938 14 O -0.440727 15 C -0.176752 16 H 0.156340 17 H 0.146190 18 H 0.152203 19 C -0.174762 20 H 0.155966 21 H 0.150989 22 H 0.151331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018588 2 C -0.027312 3 C 0.058808 4 C 0.032186 9 C 0.620575 10 C 0.617854 11 O -0.490049 12 O -0.433314 13 O -0.480938 14 O -0.440727 15 C 0.277980 19 C 0.283524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2304 Y= -1.1237 Z= -2.7060 Tot= 3.1779 N-N= 4.307098612120D+02 E-N=-7.766609738637D+02 KE=-3.973238941357D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.502 9.574 58.919 11.230 8.867 54.084 This type of calculation cannot be archived. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 9 minutes 51.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 10:02:22 2018.