Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4900. 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 19-Oct-2015 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %mem=6GB %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_ irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,recorrect=never,calcall) am1 geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=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=700000,71=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=50,44=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=700000,71=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=50,44=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 -0.8461 -0.69862 1.43605 C -0.8461 0.69862 1.43605 C -1.30347 1.35726 0.29693 C -1.30347 -1.35726 0.29693 H -0.349 -1.25439 2.24562 H -0.349 1.25439 2.24563 C 1.46698 1.13962 -0.24326 C 0.27732 0.70425 -1.02617 C 0.27732 -0.70424 -1.02617 C 1.46698 -1.13962 -0.24326 O 2.1549 0. 0.21849 O 1.94948 -2.21957 0.05786 O 1.94949 2.21957 0.05786 C -2.40173 0.76148 -0.51581 C -2.40173 -0.76148 -0.51581 H -2.35254 1.14436 -1.56978 H -3.37631 1.12956 -0.0882 H -3.37631 -1.12956 -0.0882 H -2.35254 -1.14436 -1.56978 H -1.15339 2.44428 0.19169 H -0.14223 -1.34894 -1.8026 H -0.14223 1.34894 -1.8026 H -1.15339 -2.44428 0.19169 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 = 50 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 -0.846098 -0.698621 1.436053 2 6 0 -0.846098 0.698621 1.436054 3 6 0 -1.303470 1.357259 0.296931 4 6 0 -1.303470 -1.357259 0.296930 5 1 0 -0.349000 -1.254390 2.245623 6 1 0 -0.349000 1.254389 2.245625 7 6 0 1.466982 1.139616 -0.243261 8 6 0 0.277317 0.704245 -1.026174 9 6 0 0.277316 -0.704244 -1.026174 10 6 0 1.466981 -1.139616 -0.243261 11 8 0 2.154904 0.000000 0.218486 12 8 0 1.949484 -2.219571 0.057863 13 8 0 1.949485 2.219570 0.057863 14 6 0 -2.401733 0.761483 -0.515813 15 6 0 -2.401733 -0.761483 -0.515813 16 1 0 -2.352544 1.144359 -1.569775 17 1 0 -3.376312 1.129564 -0.088201 18 1 0 -3.376311 -1.129564 -0.088201 19 1 0 -2.352544 -1.144358 -1.569775 20 1 0 -1.153387 2.444278 0.191688 21 1 0 -0.142231 -1.348939 -1.802604 22 1 0 -0.142231 1.348941 -1.802603 23 1 0 -1.153387 -2.444277 0.191686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.394458 1.393052 0.000000 4 C 1.393052 2.394459 2.714518 0.000000 5 H 1.100631 2.171810 3.395456 2.172326 0.000000 6 H 2.171811 1.100631 2.172327 3.395457 2.508779 7 C 3.398463 2.892216 2.831003 3.768500 3.901743 8 C 3.048386 2.706411 2.162388 2.915354 3.864347 9 C 2.706410 3.048386 2.915353 2.162387 3.376328 10 C 2.892215 3.398463 3.768500 2.831002 3.083100 11 O 3.313088 3.313089 3.716000 3.716000 3.457212 12 O 3.468137 4.269723 4.840721 3.373788 3.316760 13 O 4.269723 3.468138 3.373789 4.840720 4.705074 14 C 2.891658 2.496745 1.490531 2.521071 3.987855 15 C 2.496744 2.891658 2.521072 1.490531 3.475946 16 H 3.834183 3.391618 2.151854 3.292907 4.932083 17 H 3.473844 2.985138 2.120577 3.260259 4.504952 18 H 2.985137 3.473844 3.260258 2.120576 3.824517 19 H 3.391617 3.834183 3.292907 2.151853 4.310865 20 H 3.394213 2.165685 1.102366 3.805954 4.306487 21 H 3.377461 3.895746 3.616633 2.399289 4.054607 22 H 3.895745 3.377461 2.399289 3.616633 4.817491 23 H 2.165685 3.394214 3.805953 1.102365 2.506297 6 7 8 9 10 6 H 0.000000 7 C 3.083102 0.000000 8 C 3.376329 1.489229 0.000000 9 C 3.864348 2.329824 1.408489 0.000000 10 C 3.901743 2.279232 2.329823 1.489229 0.000000 11 O 3.457213 1.408961 2.360185 2.360185 1.408962 12 O 4.705075 3.406996 3.538358 2.503497 1.220569 13 O 3.316762 1.220568 2.503496 3.538357 3.406995 14 C 3.475947 3.896694 2.727829 3.096147 4.319191 15 C 3.987856 4.319192 3.096149 2.727828 3.896693 16 H 4.310867 4.043321 2.721281 3.260215 4.643808 17 H 3.824519 4.845786 3.796010 4.194239 5.350767 18 H 4.504951 5.350767 4.194240 3.796009 4.845784 19 H 4.932084 4.643808 3.260215 2.721280 4.043320 20 H 2.506298 2.959334 2.560823 3.666509 4.460920 21 H 4.817492 3.348735 2.234822 1.092929 2.250540 22 H 4.054608 2.250540 1.092930 2.234822 3.348735 23 H 4.306487 4.460919 3.666509 2.560822 2.959332 11 12 13 14 15 11 O 0.000000 12 O 2.234836 0.000000 13 O 2.234835 4.439141 0.000000 14 C 4.677819 5.305551 4.624740 0.000000 15 C 4.677819 4.624739 5.305552 1.522966 0.000000 16 H 4.982421 5.698480 4.723636 1.122430 2.178414 17 H 5.653700 6.293023 5.438158 1.126117 2.169957 18 H 5.653699 5.438156 6.293023 2.169957 1.126116 19 H 4.982421 4.723636 5.698480 2.178413 1.122430 20 H 4.113393 5.603321 3.113875 2.211498 3.512240 21 H 3.343841 2.931656 4.535512 3.348890 2.665762 22 H 3.343841 4.535514 2.931656 2.665762 3.348890 23 H 4.113392 3.113874 5.603320 3.512239 2.211497 16 17 18 19 20 16 H 0.000000 17 H 1.800939 0.000000 18 H 2.900670 2.259128 0.000000 19 H 2.288717 2.900670 1.800938 0.000000 20 H 2.496101 2.597731 4.218065 4.173612 0.000000 21 H 3.340094 4.420569 3.666957 2.231938 4.403196 22 H 2.231938 3.666958 4.420569 3.340095 2.489859 23 H 4.173611 4.218065 2.597729 2.496099 4.888555 21 22 23 21 H 0.000000 22 H 2.697880 0.000000 23 H 2.489858 4.403195 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578007 0.8580962 0.6509524 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221220266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024795E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 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 23 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 C 3.678883 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206895 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.258665 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 6.265265 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 19 H 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 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909897 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861276 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826732 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken charges: 1 1 C -0.150354 2 C -0.150354 3 C -0.083420 4 C -0.083420 5 H 0.152715 6 H 0.152715 7 C 0.321117 8 C -0.206895 9 C -0.206894 10 C 0.321116 11 O -0.258665 12 O -0.265265 13 O -0.265265 14 C -0.140039 15 C -0.140039 16 H 0.090103 17 H 0.099378 18 H 0.099378 19 H 0.090103 20 H 0.138724 21 H 0.173268 22 H 0.173268 23 H 0.138724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.002361 3 C 0.055304 4 C 0.055304 7 C 0.321117 8 C -0.033627 9 C -0.033626 10 C 0.321116 11 O -0.258665 12 O -0.265265 13 O -0.265265 14 C 0.049443 15 C 0.049443 APT charges: 1 1 C -0.150354 2 C -0.150354 3 C -0.083420 4 C -0.083420 5 H 0.152715 6 H 0.152715 7 C 0.321117 8 C -0.206895 9 C -0.206894 10 C 0.321116 11 O -0.258665 12 O -0.265265 13 O -0.265265 14 C -0.140039 15 C -0.140039 16 H 0.090103 17 H 0.099378 18 H 0.099378 19 H 0.090103 20 H 0.138724 21 H 0.173268 22 H 0.173268 23 H 0.138724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.002361 3 C 0.055304 4 C 0.055304 7 C 0.321117 8 C -0.033627 9 C -0.033626 10 C 0.321116 11 O -0.258665 12 O -0.265265 13 O -0.265265 14 C 0.049443 15 C 0.049443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221220266D+02 E-N=-8.394476501208D+02 KE=-4.711706029415D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000067 0.000000023 0.000000167 2 6 0.000000007 -0.000000172 -0.000000060 3 6 -0.000000065 0.000000429 0.000000041 4 6 0.000000148 0.000000180 0.000000225 5 1 0.000000025 -0.000000030 0.000000044 6 1 -0.000000081 -0.000000024 -0.000000139 7 6 -0.000000554 -0.000000819 -0.000000168 8 6 -0.000000398 0.000000319 -0.000000328 9 6 0.000000157 -0.000000289 -0.000000190 10 6 0.000000295 -0.000000444 0.000000311 11 8 0.000000130 -0.000000489 -0.000000033 12 8 -0.000000320 0.000000839 -0.000000247 13 8 0.000000486 0.000000998 0.000000233 14 6 -0.000000002 0.000000011 -0.000000090 15 6 0.000000085 0.000000496 -0.000000448 16 1 -0.000000001 -0.000000076 0.000000209 17 1 0.000000144 -0.000000012 -0.000000026 18 1 -0.000000353 -0.000000140 0.000000146 19 1 -0.000000035 -0.000000061 -0.000000037 20 1 -0.000000038 -0.000000336 -0.000000020 21 1 0.000000047 0.000000082 0.000000148 22 1 0.000000171 -0.000000216 0.000000253 23 1 0.000000085 -0.000000267 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000998 RMS 0.000000289 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 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927002 -0.693861 1.427733 2 6 0 -0.927002 0.693861 1.427734 3 6 0 -1.372888 1.353311 0.272227 4 6 0 -1.372888 -1.353311 0.272226 5 1 0 -0.442403 -1.257099 2.239694 6 1 0 -0.442403 1.257098 2.239696 7 6 0 1.383778 1.139624 -0.254942 8 6 0 0.183221 0.710648 -1.025332 9 6 0 0.183220 -0.710647 -1.025332 10 6 0 1.383777 -1.139624 -0.254942 11 8 0 2.072082 0.000000 0.205669 12 8 0 1.867756 -2.219324 0.046307 13 8 0 1.867757 2.219323 0.046307 14 6 0 -2.484320 0.761547 -0.527244 15 6 0 -2.484320 -0.761547 -0.527244 16 1 0 -2.438772 1.143718 -1.581853 17 1 0 -3.455936 1.130863 -0.095279 18 1 0 -3.455935 -1.130863 -0.095279 19 1 0 -2.438772 -1.143717 -1.581853 20 1 0 -1.232172 2.443016 0.178826 21 1 0 -0.209306 -1.342717 -1.827706 22 1 0 -0.209307 1.342719 -1.827705 23 1 0 -1.232172 -2.443015 0.178825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387723 0.000000 3 C 2.392681 1.403169 0.000000 4 C 1.403169 2.392682 2.706622 0.000000 5 H 1.100615 2.168032 3.398672 2.178529 0.000000 6 H 2.168032 1.100616 2.178530 3.398673 2.514197 7 C 3.395993 2.893062 2.814743 3.753910 3.911832 8 C 3.036901 2.692658 2.125595 2.892241 3.863137 9 C 2.692657 3.036901 2.892240 2.125593 3.369037 10 C 2.893060 3.395993 3.753909 2.814742 3.093856 11 O 3.312006 3.312007 3.701850 3.701850 3.469898 12 O 3.470741 4.266809 4.828720 3.361963 3.327711 13 O 4.266809 3.470742 3.361964 4.828720 4.715220 14 C 2.892298 2.500352 1.491516 2.519337 3.987519 15 C 2.500351 2.892299 2.519337 1.491516 3.474327 16 H 3.836633 3.397857 2.148872 3.287684 4.934940 17 H 3.470546 2.984300 2.126883 3.262708 4.498427 18 H 2.984298 3.470546 3.262708 2.126882 3.814369 19 H 3.397856 3.836633 3.287684 2.148871 4.313069 20 H 3.390117 2.170815 1.102715 3.800081 4.308336 21 H 3.396171 3.906485 3.610015 2.400781 4.074974 22 H 3.906484 3.396172 2.400781 3.610015 4.832921 23 H 2.170815 3.390117 3.800081 1.102714 2.505457 6 7 8 9 10 6 H 0.000000 7 C 3.093858 0.000000 8 C 3.369039 1.489583 0.000000 9 C 3.863138 2.336309 1.421294 0.000000 10 C 3.911832 2.279248 2.336309 1.489583 0.000000 11 O 3.469899 1.408782 2.363932 2.363933 1.408783 12 O 4.715220 3.406981 3.545533 2.502435 1.220958 13 O 3.327713 1.220958 2.502434 3.545532 3.406980 14 C 3.474328 3.896059 2.714122 3.087267 4.318654 15 C 3.987520 4.318655 3.087268 2.714121 3.896058 16 H 4.313071 4.046306 2.715163 3.259329 4.646097 17 H 3.814371 4.842355 3.779556 4.183254 5.348217 18 H 4.498426 5.348217 4.183254 3.779554 4.842353 19 H 4.934940 4.646098 3.259329 2.715162 4.046305 20 H 2.505458 2.954687 2.540557 3.660453 4.457202 21 H 4.832922 3.342681 2.239238 1.094255 2.247832 22 H 4.074975 2.247832 1.094255 2.239238 3.342682 23 H 4.308336 4.457202 3.660453 2.540556 2.954686 11 12 13 14 15 11 O 0.000000 12 O 2.234400 0.000000 13 O 2.234399 4.438647 0.000000 14 C 4.677383 5.306140 4.625435 0.000000 15 C 4.677383 4.625435 5.306140 1.523094 0.000000 16 H 4.985090 5.701503 4.728004 1.122644 2.178143 17 H 5.650522 6.291701 5.435669 1.125622 2.170678 18 H 5.650521 5.435668 6.291700 2.170678 1.125621 19 H 4.985090 4.728004 5.701503 2.178142 1.122643 20 H 4.109396 5.600404 3.110813 2.212182 3.512212 21 H 3.337998 2.931647 4.529266 3.360776 2.684147 22 H 3.337998 4.529267 2.931647 2.684147 3.360777 23 H 4.109395 3.110812 5.600403 3.512211 2.212180 16 17 18 19 20 16 H 0.000000 17 H 1.801302 0.000000 18 H 2.901420 2.261725 0.000000 19 H 2.287434 2.901420 1.801302 0.000000 20 H 2.498810 2.596537 4.218159 4.173790 0.000000 21 H 3.348629 4.434016 3.686025 2.251790 4.405019 22 H 2.251790 3.686025 4.434016 3.348629 2.506606 23 H 4.173789 4.218158 2.596536 2.498808 4.886030 21 22 23 21 H 0.000000 22 H 2.685435 0.000000 23 H 2.506606 4.405019 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2598861 0.8602164 0.6520503 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8216811999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.154856 0.000000 -0.021652 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523840658287E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793558 0.002685035 0.002109289 2 6 0.000793502 -0.002685182 0.002109056 3 6 0.007511707 -0.002181439 -0.008286201 4 6 0.007511943 0.002182063 -0.008286041 5 1 -0.000639331 -0.000103099 0.000219963 6 1 -0.000639434 0.000103044 0.000219779 7 6 -0.000496726 0.000067850 -0.000091383 8 6 -0.007533463 0.004716627 0.006887633 9 6 -0.007532923 -0.004716612 0.006887769 10 6 -0.000495866 -0.000069112 -0.000090898 11 8 -0.000614842 -0.000000493 -0.001081624 12 8 0.000158657 0.000268000 -0.000147482 13 8 0.000159463 -0.000266166 -0.000147006 14 6 -0.000408529 0.000068182 0.000065534 15 6 -0.000408441 -0.000067675 0.000065180 16 1 -0.000191776 -0.000035862 -0.000015849 17 1 0.000121194 0.000052548 0.000183332 18 1 0.000120699 -0.000052699 0.000183506 19 1 -0.000191811 0.000035724 -0.000016095 20 1 0.000081585 -0.000096139 -0.000012895 21 1 0.000909506 0.000587899 -0.000371402 22 1 0.000909625 -0.000588031 -0.000371298 23 1 0.000081704 0.000095537 -0.000012864 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286201 RMS 0.002806735 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 = 0.000007704 at pt 45 Maximum DWI gradient std dev = 0.027953433 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925779 -0.689300 1.430988 2 6 0 -0.925779 0.689299 1.430988 3 6 0 -1.360437 1.349584 0.258717 4 6 0 -1.360436 -1.349584 0.258717 5 1 0 -0.454416 -1.259979 2.245216 6 1 0 -0.454416 1.259978 2.245217 7 6 0 1.382874 1.139616 -0.255201 8 6 0 0.171059 0.717686 -1.013474 9 6 0 0.171058 -0.717685 -1.013474 10 6 0 1.382874 -1.139616 -0.255201 11 8 0 2.071328 0.000000 0.204352 12 8 0 1.868003 -2.219073 0.046167 13 8 0 1.868004 2.219073 0.046167 14 6 0 -2.485013 0.761622 -0.527148 15 6 0 -2.485013 -0.761621 -0.527148 16 1 0 -2.442597 1.142961 -1.582413 17 1 0 -3.453868 1.132095 -0.091525 18 1 0 -3.453868 -1.132095 -0.091525 19 1 0 -2.442597 -1.142960 -1.582414 20 1 0 -1.230641 2.442064 0.178482 21 1 0 -0.193999 -1.335652 -1.840549 22 1 0 -0.193998 1.335653 -1.840549 23 1 0 -1.230641 -2.442064 0.178480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378599 0.000000 3 C 2.391692 1.413903 0.000000 4 C 1.413903 2.391693 2.699168 0.000000 5 H 1.100375 2.164448 3.402480 2.185196 0.000000 6 H 2.164448 1.100375 2.185196 3.402480 2.519958 7 C 3.393824 2.894114 2.798920 3.739783 3.922470 8 C 3.026228 2.679413 2.088838 2.870113 3.862828 9 C 2.679413 3.026228 2.870113 2.088837 3.362196 10 C 2.894113 3.393824 3.739783 2.798919 3.105189 11 O 3.310954 3.310955 3.688000 3.687999 3.483110 12 O 3.473205 4.263986 4.816982 3.350225 3.339057 13 O 4.263986 3.473206 3.350227 4.816982 4.725807 14 C 2.893213 2.504145 1.492634 2.517825 3.987003 15 C 2.504145 2.893213 2.517826 1.492634 3.472418 16 H 3.839076 3.403988 2.145583 3.282318 4.937381 17 H 3.467962 2.984184 2.133642 3.265556 4.492114 18 H 2.984183 3.467962 3.265556 2.133642 3.804396 19 H 3.403988 3.839076 3.282318 2.145583 4.314778 20 H 3.386319 2.175753 1.103086 3.794718 4.310341 21 H 3.414122 3.916490 3.602498 2.401601 4.094755 22 H 3.916489 3.414122 2.401602 3.602498 4.847535 23 H 2.175753 3.386319 3.794718 1.103086 2.504245 6 7 8 9 10 6 H 0.000000 7 C 3.105191 0.000000 8 C 3.362197 1.490470 0.000000 9 C 3.862828 2.343725 1.435371 0.000000 10 C 3.922470 2.279232 2.343725 1.490470 0.000000 11 O 3.483110 1.408504 2.368375 2.368375 1.408504 12 O 4.725807 3.406900 3.553451 2.501325 1.221229 13 O 3.339059 1.221229 2.501325 3.553451 3.406900 14 C 3.472419 3.895817 2.700585 3.078892 4.318473 15 C 3.987004 4.318474 3.078893 2.700585 3.895816 16 H 4.314778 4.049164 2.708458 3.258356 4.648212 17 H 3.804396 4.839517 3.763220 4.172741 5.346170 18 H 4.492114 5.346171 4.172742 3.763219 4.839516 19 H 4.937381 4.648213 3.258357 2.708458 4.049164 20 H 2.504246 2.952103 2.521706 3.656438 4.454994 21 H 4.847535 3.335688 2.243550 1.095081 2.244613 22 H 4.094756 2.244613 1.095081 2.243550 3.335688 23 H 4.310341 4.454994 3.656438 2.521705 2.952102 11 12 13 14 15 11 O 0.000000 12 O 2.233976 0.000000 13 O 2.233976 4.438146 0.000000 14 C 4.677115 5.306786 4.626188 0.000000 15 C 4.677115 4.626187 5.306787 1.523243 0.000000 16 H 4.987425 5.704105 4.731973 1.122855 2.177801 17 H 5.647741 6.290597 5.433490 1.125033 2.171315 18 H 5.647741 5.433488 6.290597 2.171316 1.125033 19 H 4.987425 4.731973 5.704106 2.177801 1.122855 20 H 4.106988 5.598688 3.109475 2.212521 3.512117 21 H 3.331260 2.931209 4.521905 3.372288 2.702458 22 H 3.331260 4.521905 2.931208 2.702459 3.372289 23 H 4.106987 3.109473 5.598688 3.512117 2.212521 16 17 18 19 20 16 H 0.000000 17 H 1.801538 0.000000 18 H 2.901948 2.264190 0.000000 19 H 2.285921 2.901947 1.801538 0.000000 20 H 2.501451 2.594545 4.217850 4.173966 0.000000 21 H 3.356538 4.446978 3.705034 2.271554 4.407069 22 H 2.271554 3.705034 4.446979 3.356539 2.524927 23 H 4.173965 4.217850 2.594545 2.501451 4.884129 21 22 23 21 H 0.000000 22 H 2.671306 0.000000 23 H 2.524927 4.407069 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617318 0.8622013 0.6530594 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0008868470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= 0.000059 0.000000 -0.000072 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550985935273E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.07D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001430913 0.004611687 0.003675128 2 6 0.001430894 -0.004611743 0.003675039 3 6 0.015493705 -0.004699334 -0.016341217 4 6 0.015493750 0.004699370 -0.016341196 5 1 -0.001303380 -0.000266944 0.000509841 6 1 -0.001303383 0.000266946 0.000509825 7 6 -0.001109551 0.000093158 -0.000126695 8 6 -0.015150410 0.008511697 0.014271742 9 6 -0.015150330 -0.008511759 0.014271715 10 6 -0.001109513 -0.000093136 -0.000126730 11 8 -0.001241577 -0.000000035 -0.002277671 12 8 0.000387818 0.000517008 -0.000292677 13 8 0.000387862 -0.000516950 -0.000292663 14 6 -0.000770825 0.000095961 0.000087368 15 6 -0.000770826 -0.000095914 0.000087350 16 1 -0.000416630 -0.000084246 -0.000052299 17 1 0.000250672 0.000133653 0.000405836 18 1 0.000250669 -0.000133645 0.000405835 19 1 -0.000416634 0.000084246 -0.000052300 20 1 0.000162778 -0.000181332 -0.000039664 21 1 0.001645606 0.000964305 -0.000958457 22 1 0.001645612 -0.000964329 -0.000958451 23 1 0.000162779 0.000181335 -0.000039659 ------------------------------------------------------------------- Cartesian Forces: Max 0.016341217 RMS 0.005606603 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 = 0.000006855 at pt 13 Maximum DWI gradient std dev = 0.015249006 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924632 -0.685474 1.433899 2 6 0 -0.924632 0.685474 1.433900 3 6 0 -1.347670 1.345688 0.245293 4 6 0 -1.347670 -1.345688 0.245292 5 1 0 -0.467076 -1.263015 2.250720 6 1 0 -0.467076 1.263015 2.250721 7 6 0 1.381906 1.139639 -0.255255 8 6 0 0.158685 0.724429 -1.001542 9 6 0 0.158685 -0.724428 -1.001542 10 6 0 1.381905 -1.139639 -0.255255 11 8 0 2.070573 0.000000 0.202913 12 8 0 1.868262 -2.218770 0.045981 13 8 0 1.868263 2.218770 0.045982 14 6 0 -2.485594 0.761684 -0.527075 15 6 0 -2.485594 -0.761684 -0.527075 16 1 0 -2.446732 1.142151 -1.582980 17 1 0 -3.451389 1.133489 -0.087381 18 1 0 -3.451388 -1.133489 -0.087381 19 1 0 -2.446733 -1.142151 -1.582980 20 1 0 -1.229044 2.440774 0.177960 21 1 0 -0.179284 -1.327941 -1.851863 22 1 0 -0.179284 1.327942 -1.851863 23 1 0 -1.229044 -2.440774 0.177959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370948 0.000000 3 C 2.391102 1.423949 0.000000 4 C 1.423949 2.391102 2.691376 0.000000 5 H 1.100049 2.161750 3.406247 2.191808 0.000000 6 H 2.161750 1.100049 2.191808 3.406247 2.526030 7 C 3.391813 2.894758 2.782731 3.725317 3.933369 8 C 3.015423 2.665796 2.051747 2.847645 3.862476 9 C 2.665795 3.015423 2.847645 2.051746 3.355423 10 C 2.894757 3.391813 3.725317 2.782730 3.116707 11 O 3.310053 3.310053 3.673834 3.673834 3.496910 12 O 3.475279 4.261597 4.804925 3.338295 3.350842 13 O 4.261597 3.475280 3.338296 4.804925 4.736825 14 C 2.894182 2.507555 1.494149 2.516434 3.986222 15 C 2.507555 2.894182 2.516434 1.494149 3.470143 16 H 3.841687 3.409825 2.142882 3.277172 4.939749 17 H 3.465173 2.983205 2.140404 3.268428 4.485094 18 H 2.983205 3.465172 3.268428 2.140404 3.793364 19 H 3.409825 3.841688 3.277173 2.142882 4.316353 20 H 3.382821 2.179709 1.103549 3.788918 4.312191 21 H 3.429948 3.924999 3.593255 2.400729 4.113177 22 H 3.924999 3.429948 2.400729 3.593255 4.860768 23 H 2.179709 3.382822 3.788918 1.103549 2.502808 6 7 8 9 10 6 H 0.000000 7 C 3.116708 0.000000 8 C 3.355423 1.491849 0.000000 9 C 3.862476 2.351162 1.448857 0.000000 10 C 3.933369 2.279278 2.351162 1.491849 0.000000 11 O 3.496911 1.408175 2.372936 2.372936 1.408175 12 O 4.736824 3.406787 3.561233 2.500603 1.221396 13 O 3.350844 1.221396 2.500603 3.561233 3.406787 14 C 3.470143 3.895419 2.686767 3.070156 4.318156 15 C 3.986222 4.318156 3.070157 2.686767 3.895419 16 H 4.316353 4.052324 2.701992 3.257359 4.650579 17 H 3.793365 4.836213 3.746419 4.161752 5.343784 18 H 4.485094 5.343784 4.161752 3.746418 4.836212 19 H 4.939749 4.650580 3.257360 2.701992 4.052324 20 H 2.502809 2.949185 2.502571 3.651784 4.452426 21 H 4.860769 3.327976 2.247108 1.096128 2.240966 22 H 4.113178 2.240966 1.096128 2.247108 3.327977 23 H 4.312191 4.452426 3.651784 2.502570 2.949183 11 12 13 14 15 11 O 0.000000 12 O 2.233494 0.000000 13 O 2.233494 4.437540 0.000000 14 C 4.676719 5.307312 4.626830 0.000000 15 C 4.676719 4.626830 5.307313 1.523368 0.000000 16 H 4.989987 5.706880 4.736223 1.123032 2.177391 17 H 5.644566 6.289206 5.430866 1.124424 2.172043 18 H 5.644566 5.430865 6.289206 2.172043 1.124424 19 H 4.989987 4.736222 5.706881 2.177391 1.123032 20 H 4.104324 5.596613 3.108057 2.212540 3.511656 21 H 3.323762 2.930501 4.513693 3.382405 2.719333 22 H 3.323762 4.513693 2.930501 2.719334 3.382405 23 H 4.104323 3.108055 5.596613 3.511656 2.212540 16 17 18 19 20 16 H 0.000000 17 H 1.801728 0.000000 18 H 2.902531 2.266978 0.000000 19 H 2.284302 2.902531 1.801728 0.000000 20 H 2.504016 2.591952 4.217177 4.173850 0.000000 21 H 3.363774 4.458554 3.722617 2.290882 4.407425 22 H 2.290881 3.722617 4.458554 3.363775 2.541765 23 H 4.173850 4.217177 2.591952 2.504016 4.881549 21 22 23 21 H 0.000000 22 H 2.655884 0.000000 23 H 2.541765 4.407425 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2636803 0.8642604 0.6540902 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1979816856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= 0.000037 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594723192635E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.79D-05 Max=4.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001859160 0.005475318 0.004525244 2 6 0.001859154 -0.005475356 0.004525182 3 6 0.022452439 -0.006991035 -0.022923156 4 6 0.022452478 0.006991073 -0.022923152 5 1 -0.001911648 -0.000421909 0.000743127 6 1 -0.001911647 0.000421909 0.000743118 7 6 -0.001773390 0.000107806 0.000136930 8 6 -0.021652446 0.011253277 0.020497767 9 6 -0.021652409 -0.011253338 0.020497732 10 6 -0.001773360 -0.000107789 0.000136902 11 8 -0.001755535 -0.000000008 -0.003505535 12 8 0.000605375 0.000794068 -0.000504551 13 8 0.000605393 -0.000794050 -0.000504545 14 6 -0.000862086 0.000104836 0.000079796 15 6 -0.000862072 -0.000104799 0.000079798 16 1 -0.000636323 -0.000123195 -0.000079362 17 1 0.000410830 0.000214989 0.000638381 18 1 0.000410831 -0.000214984 0.000638382 19 1 -0.000636323 0.000123197 -0.000079361 20 1 0.000247149 -0.000267898 -0.000095209 21 1 0.002138644 0.001316220 -0.001266140 22 1 0.002138641 -0.001316231 -0.001266144 23 1 0.000247147 0.000267900 -0.000095206 ------------------------------------------------------------------- Cartesian Forces: Max 0.022923156 RMS 0.007938809 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 = 0.000009287 at pt 28 Maximum DWI gradient std dev = 0.008993024 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 0.77642 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923598 -0.682406 1.436355 2 6 0 -0.923598 0.682406 1.436355 3 6 0 -1.334533 1.341555 0.232006 4 6 0 -1.334532 -1.341555 0.232005 5 1 0 -0.480365 -1.266210 2.256114 6 1 0 -0.480365 1.266209 2.256114 7 6 0 1.380795 1.139681 -0.255070 8 6 0 0.146113 0.730711 -0.989473 9 6 0 0.146112 -0.730710 -0.989473 10 6 0 1.380794 -1.139681 -0.255070 11 8 0 2.069811 0.000000 0.201317 12 8 0 1.868537 -2.218413 0.045737 13 8 0 1.868538 2.218412 0.045737 14 6 0 -2.486002 0.761732 -0.527039 15 6 0 -2.486002 -0.761732 -0.527040 16 1 0 -2.451273 1.141330 -1.583547 17 1 0 -3.448358 1.135062 -0.082696 18 1 0 -3.448358 -1.135062 -0.082696 19 1 0 -2.451274 -1.141329 -1.583548 20 1 0 -1.227182 2.439095 0.177073 21 1 0 -0.165631 -1.319743 -1.861306 22 1 0 -0.165631 1.319745 -1.861305 23 1 0 -1.227181 -2.439094 0.177072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364812 0.000000 3 C 2.390762 1.433109 0.000000 4 C 1.433109 2.390762 2.683110 0.000000 5 H 1.099675 2.159991 3.409846 2.198247 0.000000 6 H 2.159991 1.099675 2.198248 3.409846 2.532418 7 C 3.389859 2.894866 2.766044 3.710360 3.944397 8 C 3.004300 2.651651 2.014312 2.824642 3.861864 9 C 2.651651 3.004300 2.824642 2.014311 3.348591 10 C 2.894865 3.389859 3.710361 2.766043 3.128253 11 O 3.309304 3.309304 3.659271 3.659271 3.511249 12 O 3.476946 4.259646 4.792465 3.326143 3.363004 13 O 4.259647 3.476947 3.326145 4.792465 4.748232 14 C 2.895092 2.510442 1.496071 2.515124 3.985106 15 C 2.510442 2.895093 2.515124 1.496070 3.467423 16 H 3.844426 3.415291 2.140896 3.272317 4.942036 17 H 3.461953 2.981078 2.147076 3.271227 4.477177 18 H 2.981078 3.461953 3.271227 2.147076 3.781033 19 H 3.415291 3.844427 3.272318 2.140896 4.317763 20 H 3.379604 2.182638 1.104144 3.782572 4.313864 21 H 3.443150 3.931626 3.582010 2.397657 4.129778 22 H 3.931626 3.443150 2.397657 3.582010 4.872305 23 H 2.182638 3.379604 3.782572 1.104144 2.501161 6 7 8 9 10 6 H 0.000000 7 C 3.128254 0.000000 8 C 3.348592 1.493668 0.000000 9 C 3.861864 2.358421 1.461421 0.000000 10 C 3.944397 2.279362 2.358421 1.493668 0.000000 11 O 3.511250 1.407802 2.377506 2.377506 1.407802 12 O 4.748231 3.406636 3.568716 2.500333 1.221491 13 O 3.363006 1.221491 2.500333 3.568716 3.406636 14 C 3.467423 3.894731 2.672608 3.060924 4.317575 15 C 3.985106 4.317575 3.060924 2.672608 3.894731 16 H 4.317763 4.055811 2.695913 3.256358 4.653236 17 H 3.781033 4.832231 3.729070 4.150129 5.340869 18 H 4.477177 5.340870 4.150129 3.729070 4.832230 19 H 4.942037 4.653237 3.256359 2.695913 4.055811 20 H 2.501162 2.945635 2.483011 3.646152 4.449261 21 H 4.872305 3.319668 2.249809 1.097378 2.236928 22 H 4.129778 2.236928 1.097378 2.249809 3.319668 23 H 4.313864 4.449260 3.646152 2.483010 2.945634 11 12 13 14 15 11 O 0.000000 12 O 2.232951 0.000000 13 O 2.232951 4.436825 0.000000 14 C 4.676128 5.307669 4.627312 0.000000 15 C 4.676128 4.627311 5.307670 1.523464 0.000000 16 H 4.992853 5.709921 4.740828 1.123169 2.176938 17 H 5.640853 6.287421 5.427664 1.123809 2.172878 18 H 5.640853 5.427662 6.287422 2.172878 1.123809 19 H 4.992853 4.740827 5.709922 2.176938 1.123169 20 H 4.101211 5.594024 3.106354 2.212227 3.510797 21 H 3.315620 2.929549 4.504798 3.390712 2.734185 22 H 3.315621 4.504798 2.929549 2.734185 3.390713 23 H 4.101210 3.106352 5.594024 3.510797 2.212227 16 17 18 19 20 16 H 0.000000 17 H 1.801880 0.000000 18 H 2.903221 2.270124 0.000000 19 H 2.282659 2.903221 1.801880 0.000000 20 H 2.506467 2.588746 4.216124 4.173442 0.000000 21 H 3.370192 4.468313 3.738162 2.309360 4.405762 22 H 2.309360 3.738162 4.468314 3.370193 2.556330 23 H 4.173442 4.216124 2.588746 2.506467 4.878189 21 22 23 21 H 0.000000 22 H 2.639488 0.000000 23 H 2.556329 4.405762 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658112 0.8664378 0.6551642 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4212933210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= 0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651544560847E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.40D-08 NDo= 72 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 0.002038679 0.005395597 0.004591032 2 6 0.002038674 -0.005395628 0.004590983 3 6 0.028121840 -0.009005991 -0.027734620 4 6 0.028121873 0.009006032 -0.027734618 5 1 -0.002424745 -0.000550055 0.000892916 6 1 -0.002424744 0.000550055 0.000892911 7 6 -0.002533608 0.000125165 0.000669659 8 6 -0.026746915 0.012735307 0.025409400 9 6 -0.026746888 -0.012735369 0.025409375 10 6 -0.002533582 -0.000125154 0.000669629 11 8 -0.002156623 0.000000000 -0.004730771 12 8 0.000795156 0.001094992 -0.000784265 13 8 0.000795166 -0.001094985 -0.000784264 14 6 -0.000643505 0.000093338 0.000021762 15 6 -0.000643487 -0.000093303 0.000021767 16 1 -0.000846394 -0.000146159 -0.000096149 17 1 0.000600248 0.000292621 0.000879894 18 1 0.000600250 -0.000292619 0.000879895 19 1 -0.000846393 0.000146161 -0.000096149 20 1 0.000359759 -0.000374617 -0.000193457 21 1 0.002357743 0.001611011 -0.001290735 22 1 0.002357740 -0.001611018 -0.001290739 23 1 0.000359759 0.000374619 -0.000193456 ------------------------------------------------------------------- Cartesian Forces: Max 0.028121873 RMS 0.009722329 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 = 0.000007981 at pt 67 Maximum DWI gradient std dev = 0.005999280 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03521 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922686 -0.680005 1.438326 2 6 0 -0.922686 0.680005 1.438326 3 6 0 -1.321058 1.337185 0.218886 4 6 0 -1.321058 -1.337184 0.218885 5 1 0 -0.494174 -1.269524 2.261277 6 1 0 -0.494175 1.269523 2.261278 7 6 0 1.379492 1.139731 -0.254629 8 6 0 0.133395 0.736491 -0.977258 9 6 0 0.133395 -0.736491 -0.977258 10 6 0 1.379491 -1.139731 -0.254629 11 8 0 2.069042 0.000000 0.199551 12 8 0 1.868828 -2.218002 0.045425 13 8 0 1.868830 2.218002 0.045425 14 6 0 -2.486194 0.761765 -0.527046 15 6 0 -2.486194 -0.761765 -0.527046 16 1 0 -2.456230 1.140549 -1.584096 17 1 0 -3.444712 1.136796 -0.077411 18 1 0 -3.444712 -1.136796 -0.077411 19 1 0 -2.456231 -1.140548 -1.584097 20 1 0 -1.224921 2.437016 0.175709 21 1 0 -0.153363 -1.311229 -1.868739 22 1 0 -0.153362 1.311230 -1.868739 23 1 0 -1.224921 -2.437016 0.175708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360010 0.000000 3 C 2.390562 1.441395 0.000000 4 C 1.441395 2.390562 2.674369 0.000000 5 H 1.099274 2.159059 3.413214 2.204467 0.000000 6 H 2.159059 1.099274 2.204467 3.413214 2.539048 7 C 3.387855 2.894386 2.748850 3.694901 3.955366 8 C 2.992793 2.636957 1.976620 2.801129 3.860835 9 C 2.636957 2.992793 2.801129 1.976619 3.341568 10 C 2.894385 3.387854 3.694901 2.748849 3.139626 11 O 3.308686 3.308686 3.644340 3.644339 3.525972 12 O 3.478241 4.258072 4.779625 3.313805 3.375410 13 O 4.258072 3.478242 3.313806 4.779625 4.759898 14 C 2.895849 2.512753 1.498354 2.513871 3.983594 15 C 2.512753 2.895850 2.513871 1.498354 3.464204 16 H 3.847234 3.420365 2.139633 3.267801 4.944189 17 H 3.458156 2.977706 2.153568 3.273879 4.468279 18 H 2.977706 3.458156 3.273878 2.153568 3.767327 19 H 3.420365 3.847234 3.267801 2.139633 4.318935 20 H 3.376591 2.184636 1.104869 3.775672 4.315325 21 H 3.453546 3.936185 3.568723 2.392146 4.144264 22 H 3.936185 3.453546 2.392146 3.568723 4.881954 23 H 2.184636 3.376591 3.775672 1.104869 2.499325 6 7 8 9 10 6 H 0.000000 7 C 3.139627 0.000000 8 C 3.341568 1.495845 0.000000 9 C 3.860835 2.365409 1.472982 0.000000 10 C 3.955366 2.279462 2.365409 1.495845 0.000000 11 O 3.525973 1.407390 2.382021 2.382021 1.407390 12 O 4.759898 3.406443 3.575841 2.500497 1.221537 13 O 3.375412 1.221537 2.500497 3.575841 3.406443 14 C 3.464204 3.893661 2.658116 3.051182 4.316645 15 C 3.983594 4.316646 3.051182 2.658115 3.893661 16 H 4.318935 4.059587 2.690293 3.255409 4.656170 17 H 3.767327 4.827459 3.711175 4.137847 5.337314 18 H 4.468278 5.337315 4.137848 3.711175 4.827459 19 H 4.944190 4.656171 3.255410 2.690293 4.059587 20 H 2.499325 2.941276 2.462954 3.639437 4.445366 21 H 4.881954 3.310921 2.251694 1.098769 2.232578 22 H 4.144265 2.232578 1.098769 2.251694 3.310921 23 H 4.315325 4.445365 3.639437 2.462953 2.941275 11 12 13 14 15 11 O 0.000000 12 O 2.232347 0.000000 13 O 2.232347 4.436004 0.000000 14 C 4.675297 5.307820 4.627589 0.000000 15 C 4.675297 4.627588 5.307821 1.523530 0.000000 16 H 4.996032 5.713259 4.745776 1.123268 2.176477 17 H 5.636533 6.285179 5.423820 1.123199 2.173813 18 H 5.636532 5.423819 6.285180 2.173813 1.123199 19 H 4.996032 4.745775 5.713260 2.176477 1.123268 20 H 4.097537 5.590837 3.104229 2.211592 3.509541 21 H 3.306996 2.928399 4.495415 3.396991 2.746663 22 H 3.306997 4.495415 2.928398 2.746663 3.396992 23 H 4.097536 3.104227 5.590837 3.509540 2.211592 16 17 18 19 20 16 H 0.000000 17 H 1.802002 0.000000 18 H 2.904048 2.273592 0.000000 19 H 2.281097 2.904048 1.802002 0.000000 20 H 2.508757 2.584979 4.214697 4.172769 0.000000 21 H 3.375712 4.476010 3.751302 2.326662 4.401971 22 H 2.326661 3.751302 4.476010 3.375713 2.568151 23 H 4.172769 4.214698 2.584979 2.508757 4.874032 21 22 23 21 H 0.000000 22 H 2.622458 0.000000 23 H 2.568151 4.401971 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681567 0.8687522 0.6562911 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6744904255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000014 0.000000 0.000036 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718206492644E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=1.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.27D-08 NDo= 72 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 0.002032280 0.004817449 0.004098913 2 6 0.002032275 -0.004817475 0.004098876 3 6 0.032670855 -0.010757581 -0.031143194 4 6 0.032670888 0.010757624 -0.031143195 5 1 -0.002841649 -0.000650015 0.000965998 6 1 -0.002841647 0.000650014 0.000965993 7 6 -0.003381847 0.000136155 0.001373417 8 6 -0.030634758 0.013286957 0.029270567 9 6 -0.030634741 -0.013287015 0.029270549 10 6 -0.003381819 -0.000136149 0.001373390 11 8 -0.002472857 0.000000003 -0.005919103 12 8 0.000949873 0.001399127 -0.001111729 13 8 0.000949878 -0.001399125 -0.001111730 14 6 -0.000177467 0.000069272 -0.000069297 15 6 -0.000177446 -0.000069240 -0.000069290 16 1 -0.001040907 -0.000152228 -0.000102441 17 1 0.000807254 0.000361456 0.001121114 18 1 0.000807257 -0.000361454 0.001121116 19 1 -0.001040906 0.000152230 -0.000102440 20 1 0.000497783 -0.000490137 -0.000323463 21 1 0.002354961 0.001834141 -0.001120292 22 1 0.002354957 -0.001834148 -0.001120295 23 1 0.000497782 0.000490139 -0.000323462 ------------------------------------------------------------------- Cartesian Forces: Max 0.032670888 RMS 0.011073333 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 = 0.000006152 at pt 45 Maximum DWI gradient std dev = 0.004343060 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.29399 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921896 -0.678149 1.439821 2 6 0 -0.921896 0.678149 1.439821 3 6 0 -1.307303 1.332600 0.205945 4 6 0 -1.307303 -1.332600 0.205944 5 1 0 -0.508381 -1.272914 2.266106 6 1 0 -0.508381 1.272914 2.266106 7 6 0 1.377972 1.139782 -0.253930 8 6 0 0.120593 0.741786 -0.964905 9 6 0 0.120592 -0.741785 -0.964905 10 6 0 1.377971 -1.139783 -0.253930 11 8 0 2.068264 0.000000 0.197615 12 8 0 1.869130 -2.217541 0.045041 13 8 0 1.869132 2.217541 0.045041 14 6 0 -2.486144 0.761784 -0.527092 15 6 0 -2.486145 -0.761784 -0.527092 16 1 0 -2.461572 1.139852 -1.584601 17 1 0 -3.440432 1.138658 -0.071528 18 1 0 -3.440432 -1.138658 -0.071528 19 1 0 -2.461572 -1.139851 -1.584602 20 1 0 -1.222196 2.434565 0.173827 21 1 0 -0.142669 -1.302566 -1.874180 22 1 0 -0.142669 1.302567 -1.874179 23 1 0 -1.222195 -2.434565 0.173826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356297 0.000000 3 C 2.390418 1.448895 0.000000 4 C 1.448895 2.390418 2.665200 0.000000 5 H 1.098857 2.158793 3.416320 2.210453 0.000000 6 H 2.158793 1.098857 2.210453 3.416320 2.545828 7 C 3.385714 2.893318 2.731183 3.678975 3.966108 8 C 2.980890 2.621744 1.938772 2.777202 3.859282 9 C 2.621743 2.980890 2.777202 1.938771 3.334237 10 C 2.893317 3.385713 3.678975 2.731182 3.150655 11 O 3.308174 3.308175 3.629097 3.629096 3.540913 12 O 3.479220 4.256790 4.766458 3.301324 3.387921 13 O 4.256791 3.479221 3.301325 4.766458 4.771684 14 C 2.896381 2.514481 1.500946 2.512659 3.981645 15 C 2.514481 2.896382 2.512659 1.500946 3.460456 16 H 3.850046 3.425041 2.139052 3.263649 4.946144 17 H 3.453692 2.973091 2.159825 3.276331 4.458378 18 H 2.973091 3.453691 3.276331 2.159826 3.752263 19 H 3.425041 3.850047 3.263650 2.139052 4.319793 20 H 3.373709 2.185846 1.105714 3.768263 4.316546 21 H 3.461169 3.938658 3.553504 2.384154 4.156512 22 H 3.938658 3.461170 2.384154 3.553504 4.889664 23 H 2.185846 3.373709 3.768263 1.105714 2.497318 6 7 8 9 10 6 H 0.000000 7 C 3.150656 0.000000 8 C 3.334237 1.498295 0.000000 9 C 3.859282 2.372085 1.483571 0.000000 10 C 3.966108 2.279565 2.372085 1.498295 0.000000 11 O 3.540913 1.406947 2.386445 2.386445 1.406947 12 O 4.771684 3.406207 3.582596 2.501046 1.221550 13 O 3.387923 1.221550 2.501046 3.582596 3.406207 14 C 3.460456 3.892158 2.643324 3.040967 4.315317 15 C 3.981645 4.315318 3.040967 2.643323 3.892157 16 H 4.319793 4.063592 2.685154 3.254559 4.659346 17 H 3.752264 4.821855 3.692767 4.124935 5.333064 18 H 4.458378 5.333064 4.124935 3.692767 4.821855 19 H 4.946144 4.659347 3.254560 2.685155 4.063592 20 H 2.497319 2.936036 2.442395 3.631665 4.440699 21 H 4.889664 3.301912 2.252879 1.100256 2.228016 22 H 4.156512 2.228016 1.100255 2.252879 3.301912 23 H 4.316546 4.440698 3.631665 2.442394 2.936035 11 12 13 14 15 11 O 0.000000 12 O 2.231686 0.000000 13 O 2.231686 4.435082 0.000000 14 C 4.674201 5.307743 4.627634 0.000000 15 C 4.674201 4.627633 5.307744 1.523568 0.000000 16 H 4.999497 5.716887 4.751015 1.123328 2.176040 17 H 5.631582 6.282445 5.419322 1.122603 2.174830 18 H 5.631582 5.419320 6.282446 2.174830 1.122603 19 H 4.999497 4.751014 5.716888 2.176040 1.123328 20 H 4.093263 5.587037 3.101611 2.210667 3.507920 21 H 3.298065 2.927102 4.485744 3.401186 2.756623 22 H 3.298065 4.485745 2.927102 2.756623 3.401187 23 H 4.093262 3.101609 5.587037 3.507920 2.210667 16 17 18 19 20 16 H 0.000000 17 H 1.802099 0.000000 18 H 2.905024 2.277316 0.000000 19 H 2.279703 2.905024 1.802099 0.000000 20 H 2.510858 2.580727 4.212920 4.171880 0.000000 21 H 3.380321 4.481559 3.761870 2.342572 4.396119 22 H 2.342572 3.761870 4.481560 3.380322 2.577039 23 H 4.171879 4.212920 2.580727 2.510858 4.869131 21 22 23 21 H 0.000000 22 H 2.605133 0.000000 23 H 2.577038 4.396119 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707241 0.8712085 0.6574742 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9585780980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000039 0.000000 0.000070 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792341836907E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.15D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.41D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-08 NDo= 72 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 0.001913064 0.004088962 0.003296450 2 6 0.001913061 -0.004088983 0.003296419 3 6 0.036324891 -0.012257744 -0.033575369 4 6 0.036324924 0.012257788 -0.033575375 5 1 -0.003175650 -0.000725641 0.000978290 6 1 -0.003175648 0.000725640 0.000978286 7 6 -0.004282042 0.000135926 0.002161303 8 6 -0.033591355 0.013297441 0.032358348 9 6 -0.033591344 -0.013297497 0.032358334 10 6 -0.004282010 -0.000135922 0.002161280 11 8 -0.002734913 0.000000004 -0.007047290 12 8 0.001064962 0.001691870 -0.001466936 13 8 0.001064962 -0.001691873 -0.001466939 14 6 0.000456827 0.000039704 -0.000171733 15 6 0.000456849 -0.000039674 -0.000171724 16 1 -0.001215274 -0.000143394 -0.000098833 17 1 0.001020618 0.000418797 0.001353210 18 1 0.001020621 -0.000418795 0.001353212 19 1 -0.001215273 0.000143396 -0.000098831 20 1 0.000649667 -0.000603100 -0.000468612 21 1 0.002201701 0.001989954 -0.000842437 22 1 0.002201697 -0.001989960 -0.000842440 23 1 0.000649666 0.000603102 -0.000468612 ------------------------------------------------------------------- Cartesian Forces: Max 0.036324924 RMS 0.012116821 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 = 0.000004513 at pt 45 Maximum DWI gradient std dev = 0.003250282 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55278 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921222 -0.676715 1.440875 2 6 0 -0.921222 0.676715 1.440875 3 6 0 -1.293329 1.327835 0.193183 4 6 0 -1.293329 -1.327835 0.193182 5 1 0 -0.522878 -1.276344 2.270526 6 1 0 -0.522878 1.276343 2.270527 7 6 0 1.376226 1.139830 -0.252983 8 6 0 0.107760 0.746643 -0.952430 9 6 0 0.107759 -0.746642 -0.952430 10 6 0 1.376225 -1.139830 -0.252983 11 8 0 2.067474 0.000000 0.195516 12 8 0 1.869436 -2.217034 0.044584 13 8 0 1.869438 2.217034 0.044584 14 6 0 -2.485843 0.761791 -0.527172 15 6 0 -2.485843 -0.761791 -0.527173 16 1 0 -2.467248 1.139271 -1.585040 17 1 0 -3.435529 1.140613 -0.065078 18 1 0 -3.435529 -1.140613 -0.065078 19 1 0 -2.467249 -1.139270 -1.585040 20 1 0 -1.218992 2.431790 0.171439 21 1 0 -0.133600 -1.293892 -1.877766 22 1 0 -0.133600 1.293893 -1.877765 23 1 0 -1.218991 -2.431790 0.171437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353430 0.000000 3 C 2.390276 1.455732 0.000000 4 C 1.455732 2.390276 2.655670 0.000000 5 H 1.098432 2.159036 3.419166 2.216214 0.000000 6 H 2.159036 1.098432 2.216214 3.419166 2.552686 7 C 3.383380 2.891695 2.713104 3.662644 3.976505 8 C 2.968612 2.606070 1.900859 2.752986 3.857152 9 C 2.606069 2.968612 2.752986 1.900858 3.326519 10 C 2.891694 3.383379 3.662644 2.713103 3.161223 11 O 3.307744 3.307744 3.613607 3.613606 3.555931 12 O 3.479940 4.255724 4.753028 3.288745 3.400424 13 O 4.255725 3.479942 3.288746 4.753028 4.783480 14 C 2.896644 2.515648 1.503797 2.511481 3.979239 15 C 2.515648 2.896644 2.511481 1.503797 3.456170 16 H 3.852812 3.429331 2.139093 3.259872 4.947843 17 H 3.448523 2.967294 2.165818 3.278559 4.447500 18 H 2.967294 3.448523 3.278559 2.165818 3.735907 19 H 3.429331 3.852812 3.259873 2.139093 4.320273 20 H 3.370896 2.186418 1.106668 3.760423 4.317522 21 H 3.466212 3.939164 3.536560 2.373805 4.166554 22 H 3.939164 3.466213 2.373805 3.536559 4.895505 23 H 2.186418 3.370896 3.760423 1.106669 2.495156 6 7 8 9 10 6 H 0.000000 7 C 3.161224 0.000000 8 C 3.326520 1.500942 0.000000 9 C 3.857152 2.378447 1.493285 0.000000 10 C 3.976505 2.279661 2.378447 1.500942 0.000000 11 O 3.555932 1.406481 2.390761 2.390761 1.406481 12 O 4.783479 3.405928 3.589000 2.501919 1.221545 13 O 3.400426 1.221545 2.501919 3.589000 3.405928 14 C 3.456171 3.890201 2.628278 3.030344 4.313573 15 C 3.979239 4.313574 3.030345 2.628278 3.890201 16 H 4.320273 4.067759 2.680488 3.253848 4.662720 17 H 3.735908 4.815422 3.673894 4.111449 5.328105 18 H 4.447500 5.328105 4.111450 3.673894 4.815421 19 H 4.947844 4.662721 3.253848 2.680488 4.067759 20 H 2.495156 2.929923 2.421378 3.622952 4.435285 21 H 4.895506 3.292794 2.253504 1.101809 2.223337 22 H 4.166554 2.223337 1.101809 2.253505 3.292795 23 H 4.317522 4.435285 3.622952 2.421377 2.929922 11 12 13 14 15 11 O 0.000000 12 O 2.230973 0.000000 13 O 2.230973 4.434069 0.000000 14 C 4.672826 5.307425 4.627430 0.000000 15 C 4.672826 4.627429 5.307426 1.523582 0.000000 16 H 5.003201 5.720777 4.756479 1.123352 2.175652 17 H 5.626007 6.279210 5.414183 1.122025 2.175907 18 H 5.626006 5.414182 6.279210 2.175908 1.122025 19 H 5.003202 4.756478 5.720778 2.175652 1.123352 20 H 4.088404 5.582656 3.098485 2.209494 3.505985 21 H 3.288979 2.925710 4.475957 3.403378 2.764106 22 H 3.288979 4.475957 2.925710 2.764106 3.403378 23 H 4.088403 3.098483 5.582656 3.505984 2.209494 16 17 18 19 20 16 H 0.000000 17 H 1.802180 0.000000 18 H 2.906152 2.281225 0.000000 19 H 2.278540 2.906151 1.802180 0.000000 20 H 2.512761 2.576066 4.210824 4.170831 0.000000 21 H 3.384062 4.485017 3.769889 2.357013 4.388396 22 H 2.357013 3.769889 4.485018 3.384063 2.583045 23 H 4.170831 4.210824 2.576066 2.512761 4.863580 21 22 23 21 H 0.000000 22 H 2.587784 0.000000 23 H 2.583045 4.388396 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2735028 0.8738026 0.6587120 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2726189093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000061 0.000000 0.000099 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872267645678E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.10D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.07D-08 NDo= 72 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 0.001730353 0.003386297 0.002356386 2 6 0.001730349 -0.003386316 0.002356362 3 6 0.039227865 -0.013504594 -0.035301927 4 6 0.039227891 0.013504638 -0.035301931 5 1 -0.003441420 -0.000781858 0.000945432 6 1 -0.003441418 0.000781857 0.000945430 7 6 -0.005193471 0.000125555 0.002972599 8 6 -0.035799539 0.013027368 0.034835072 9 6 -0.035799528 -0.013027422 0.034835058 10 6 -0.005193441 -0.000125554 0.002972579 11 8 -0.002967607 0.000000006 -0.008102273 12 8 0.001139039 0.001965253 -0.001834157 13 8 0.001139034 -0.001965258 -0.001834159 14 6 0.001191835 0.000008852 -0.000271272 15 6 0.001191858 -0.000008821 -0.000271263 16 1 -0.001367108 -0.000122842 -0.000086330 17 1 0.001232247 0.000464064 0.001570039 18 1 0.001232251 -0.000464063 0.001570041 19 1 -0.001367107 0.000122844 -0.000086328 20 1 0.000804102 -0.000705966 -0.000614990 21 1 0.001959859 0.002090574 -0.000519687 22 1 0.001959856 -0.002090579 -0.000519691 23 1 0.000804101 0.000705968 -0.000614990 ------------------------------------------------------------------- Cartesian Forces: Max 0.039227891 RMS 0.012926498 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 = 0.000003653 at pt 29 Maximum DWI gradient std dev = 0.002482585 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.81158 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920656 -0.675601 1.441531 2 6 0 -0.920656 0.675601 1.441531 3 6 0 -1.279194 1.322929 0.180596 4 6 0 -1.279194 -1.322929 0.180595 5 1 0 -0.537601 -1.279790 2.274500 6 1 0 -0.537601 1.279790 2.274501 7 6 0 1.374256 1.139872 -0.251804 8 6 0 0.094943 0.751122 -0.939848 9 6 0 0.094942 -0.751121 -0.939848 10 6 0 1.374256 -1.139872 -0.251804 11 8 0 2.066668 0.000000 0.193261 12 8 0 1.869740 -2.216485 0.044055 13 8 0 1.869742 2.216485 0.044055 14 6 0 -2.485289 0.761787 -0.527282 15 6 0 -2.485289 -0.761786 -0.527282 16 1 0 -2.473211 1.138825 -1.585391 17 1 0 -3.430020 1.142631 -0.058101 18 1 0 -3.430020 -1.142631 -0.058101 19 1 0 -2.473212 -1.138824 -1.585391 20 1 0 -1.215326 2.428744 0.168584 21 1 0 -0.126094 -1.285289 -1.879703 22 1 0 -0.126094 1.285291 -1.879702 23 1 0 -1.215325 -2.428744 0.168582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351202 0.000000 3 C 2.390111 1.462033 0.000000 4 C 1.462033 2.390111 2.645857 0.000000 5 H 1.098004 2.159658 3.421774 2.221769 0.000000 6 H 2.159658 1.098004 2.221769 3.421775 2.559580 7 C 3.380820 2.889559 2.694676 3.645978 3.986499 8 C 2.956001 2.590002 1.862958 2.728613 3.854445 9 C 2.590002 2.956001 2.728613 1.862957 3.318378 10 C 2.889559 3.380820 3.645978 2.694675 3.171275 11 O 3.307373 3.307373 3.597929 3.597929 3.570943 12 O 3.480456 4.254811 4.739397 3.276107 3.412855 13 O 4.254811 3.480457 3.276108 4.739397 4.795219 14 C 2.896616 2.516293 1.506864 2.510337 3.976369 15 C 2.516293 2.896617 2.510338 1.506864 3.451348 16 H 3.855493 3.433258 2.139692 3.256473 4.949247 17 H 3.442641 2.960393 2.171528 3.280551 4.435678 18 H 2.960392 3.442640 3.280550 2.171529 3.718323 19 H 3.433258 3.855493 3.256473 2.139692 4.320326 20 H 3.368113 2.186490 1.107723 3.752236 4.318266 21 H 3.468954 3.937895 3.518135 2.361331 4.174538 22 H 3.937894 3.468954 2.361332 3.518135 4.899630 23 H 2.186490 3.368113 3.752236 1.107723 2.492848 6 7 8 9 10 6 H 0.000000 7 C 3.171276 0.000000 8 C 3.318379 1.503720 0.000000 9 C 3.854445 2.384513 1.502243 0.000000 10 C 3.986499 2.279743 2.384513 1.503720 0.000000 11 O 3.570944 1.405996 2.394957 2.394957 1.405996 12 O 4.795219 3.405608 3.595089 2.503051 1.221529 13 O 3.412856 1.221529 2.503051 3.595089 3.405608 14 C 3.451348 3.887792 2.613029 3.019387 4.311413 15 C 3.976369 4.311413 3.019387 2.613029 3.887792 16 H 4.320326 4.072034 2.676276 3.253311 4.666253 17 H 3.718324 4.808181 3.654603 4.097455 5.322444 18 H 4.435678 5.322444 4.097455 3.654602 4.808180 19 H 4.949247 4.666253 3.253312 2.676276 4.072034 20 H 2.492849 2.922987 2.399967 3.613443 4.429185 21 H 4.899630 3.283673 2.253698 1.103412 2.218614 22 H 4.174538 2.218614 1.103412 2.253698 3.283673 23 H 4.318266 4.429185 3.613443 2.399966 2.922986 11 12 13 14 15 11 O 0.000000 12 O 2.230213 0.000000 13 O 2.230213 4.432970 0.000000 14 C 4.671168 5.306865 4.626972 0.000000 15 C 4.671168 4.626971 5.306866 1.523573 0.000000 16 H 5.007097 5.724895 4.762109 1.123342 2.175330 17 H 5.619819 6.275473 5.408426 1.121467 2.177028 18 H 5.619819 5.408425 6.275473 2.177028 1.121467 19 H 5.007098 4.762109 5.724896 2.175330 1.123342 20 H 4.083000 5.577750 3.094867 2.208118 3.503787 21 H 3.279840 2.924265 4.466164 3.403728 2.769278 22 H 3.279840 4.466165 2.924264 2.769278 3.403728 23 H 4.082999 3.094865 5.577750 3.503787 2.208118 16 17 18 19 20 16 H 0.000000 17 H 1.802252 0.000000 18 H 2.907428 2.285261 0.000000 19 H 2.277649 2.907428 1.802252 0.000000 20 H 2.514477 2.571059 4.208441 4.169682 0.000000 21 H 3.387021 4.486531 3.775515 2.370028 4.379035 22 H 2.370028 3.775515 4.486531 3.387021 2.586385 23 H 4.169682 4.208441 2.571059 2.514477 4.857488 21 22 23 21 H 0.000000 22 H 2.570580 0.000000 23 H 2.586384 4.379035 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764723 0.8765255 0.6600013 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6146747874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000081 0.000000 0.000124 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956619508606E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-08 NDo= 72 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 0.001509927 0.002771479 0.001382371 2 6 0.001509926 -0.002771495 0.001382352 3 6 0.041408463 -0.014472075 -0.036423771 4 6 0.041408481 0.014472117 -0.036423771 5 1 -0.003650388 -0.000822750 0.000879988 6 1 -0.003650387 0.000822748 0.000879985 7 6 -0.006078957 0.000108609 0.003767714 8 6 -0.037312999 0.012602063 0.036736309 9 6 -0.037312981 -0.012602112 0.036736293 10 6 -0.006078925 -0.000108608 0.003767694 11 8 -0.003186891 0.000000005 -0.009075967 12 8 0.001173522 0.002214388 -0.002201290 13 8 0.001173514 -0.002214397 -0.002201295 14 6 0.001975884 -0.000021288 -0.000359847 15 6 0.001975906 0.000021316 -0.000359839 16 1 -0.001495306 -0.000093676 -0.000066008 17 1 0.001436224 0.000497611 0.001767562 18 1 0.001436228 -0.000497610 0.001767564 19 1 -0.001495305 0.000093678 -0.000066006 20 1 0.000952159 -0.000793416 -0.000752874 21 1 0.001674876 0.002148048 -0.000192143 22 1 0.001674873 -0.002148053 -0.000192146 23 1 0.000952158 0.000793418 -0.000752874 ------------------------------------------------------------------- Cartesian Forces: Max 0.041408481 RMS 0.013521748 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 = 0.000003710 at pt 19 Maximum DWI gradient std dev = 0.001958143 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07038 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920189 -0.674727 1.441835 2 6 0 -0.920189 0.674726 1.441835 3 6 0 -1.264946 1.317920 0.168177 4 6 0 -1.264945 -1.317919 0.168176 5 1 0 -0.552545 -1.283252 2.278018 6 1 0 -0.552546 1.283251 2.278019 7 6 0 1.372067 1.139906 -0.250404 8 6 0 0.082183 0.755281 -0.927175 9 6 0 0.082183 -0.755281 -0.927175 10 6 0 1.372066 -1.139906 -0.250405 11 8 0 2.065835 0.000000 0.190851 12 8 0 1.870038 -2.215896 0.043452 13 8 0 1.870039 2.215895 0.043452 14 6 0 -2.484487 0.761773 -0.527415 15 6 0 -2.484487 -0.761772 -0.527415 16 1 0 -2.479431 1.138526 -1.585638 17 1 0 -3.423916 1.144691 -0.050618 18 1 0 -3.423916 -1.144691 -0.050618 19 1 0 -2.479432 -1.138525 -1.585638 20 1 0 -1.211220 2.425481 0.165305 21 1 0 -0.120014 -1.276789 -1.880216 22 1 0 -0.120014 1.276790 -1.880215 23 1 0 -1.211219 -2.425480 0.165304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349453 0.000000 3 C 2.389916 1.467910 0.000000 4 C 1.467910 2.389916 2.635839 0.000000 5 H 1.097573 2.160565 3.424184 2.227139 0.000000 6 H 2.160565 1.097573 2.227139 3.424184 2.566503 7 C 3.378017 2.886954 2.675955 3.629042 3.996091 8 C 2.943107 2.573607 1.825134 2.704202 3.851202 9 C 2.573606 2.943107 2.704203 1.825133 3.309818 10 C 2.886953 3.378017 3.629042 2.675953 3.180817 11 O 3.307047 3.307047 3.582112 3.582111 3.585933 12 O 3.480811 4.254003 4.725625 3.263440 3.425203 13 O 4.254003 3.480812 3.263441 4.725625 4.806894 14 C 2.896292 2.516457 1.510110 2.509233 3.973032 15 C 2.516457 2.896292 2.509233 1.510110 3.445983 16 H 3.858071 3.436850 2.140800 3.253454 4.950327 17 H 3.436036 2.952445 2.176932 3.282297 4.422920 18 H 2.952445 3.436036 3.282297 2.176932 3.699529 19 H 3.436850 3.858071 3.253455 2.140800 4.319916 20 H 3.365340 2.186177 1.108867 3.743786 4.318808 21 H 3.469695 3.935063 3.498471 2.347013 4.180674 22 H 3.935063 3.469695 2.347014 3.498470 4.902225 23 H 2.186177 3.365340 3.743786 1.108867 2.490401 6 7 8 9 10 6 H 0.000000 7 C 3.180818 0.000000 8 C 3.309819 1.506570 0.000000 9 C 3.851203 2.390303 1.510562 0.000000 10 C 3.996091 2.279812 2.390303 1.506570 0.000000 11 O 3.585934 1.405492 2.399022 2.399022 1.405492 12 O 4.806894 3.405251 3.600894 2.504384 1.221508 13 O 3.425205 1.221508 2.504384 3.600894 3.405251 14 C 3.445983 3.884936 2.597624 3.008165 4.308842 15 C 3.973032 4.308843 3.008165 2.597623 3.884936 16 H 4.319916 4.076381 2.672512 3.252990 4.669918 17 H 3.699529 4.800144 3.634931 4.083010 5.316083 18 H 4.422920 5.316083 4.083011 3.634930 4.800143 19 H 4.950327 4.669918 3.252991 2.672512 4.076381 20 H 2.490401 2.915285 2.378228 3.603283 4.422461 21 H 4.902225 3.274600 2.253549 1.105053 2.213894 22 H 4.180675 2.213894 1.105053 2.253549 3.274600 23 H 4.318808 4.422461 3.603282 2.378228 2.915283 11 12 13 14 15 11 O 0.000000 12 O 2.229407 0.000000 13 O 2.229407 4.431791 0.000000 14 C 4.669222 5.306062 4.626258 0.000000 15 C 4.669222 4.626257 5.306062 1.523545 0.000000 16 H 5.011147 5.729220 4.767867 1.123300 2.175085 17 H 5.613020 6.271231 5.402063 1.120932 2.178179 18 H 5.613019 5.402062 6.271232 2.178179 1.120932 19 H 5.011148 4.767866 5.729221 2.175085 1.123300 20 H 4.077094 5.572376 3.090782 2.206580 3.501379 21 H 3.270695 2.922795 4.456418 3.402431 2.772372 22 H 3.270695 4.456418 2.922795 2.772372 3.402432 23 H 4.077093 3.090780 5.572376 3.501378 2.206580 16 17 18 19 20 16 H 0.000000 17 H 1.802325 0.000000 18 H 2.908851 2.289382 0.000000 19 H 2.277052 2.908851 1.802325 0.000000 20 H 2.516031 2.565749 4.205802 4.168489 0.000000 21 H 3.389303 4.486286 3.778974 2.381752 4.368259 22 H 2.381752 3.778974 4.486286 3.389304 2.587349 23 H 4.168489 4.205802 2.565749 2.516031 4.850961 21 22 23 21 H 0.000000 22 H 2.553579 0.000000 23 H 2.587349 4.368259 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796095 0.8793679 0.6613383 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9826239166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000098 0.000000 0.000145 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104402748302 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.27D-08 NDo= 72 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 0.001260974 0.002251596 0.000434616 2 6 0.001260975 -0.002251611 0.000434599 3 6 0.042785234 -0.015104548 -0.036908320 4 6 0.042785237 0.015104585 -0.036908311 5 1 -0.003809500 -0.000850739 0.000791389 6 1 -0.003809500 0.000850737 0.000791388 7 6 -0.006904367 0.000089265 0.004520203 8 6 -0.038066325 0.012048661 0.037989776 9 6 -0.038066296 -0.012048702 0.037989752 10 6 -0.006904333 -0.000089264 0.004520185 11 8 -0.003399172 0.000000005 -0.009960133 12 8 0.001171561 0.002434851 -0.002558406 13 8 0.001171549 -0.002434861 -0.002558411 14 6 0.002769137 -0.000049734 -0.000432259 15 6 0.002769158 0.000049761 -0.000432250 16 1 -0.001598899 -0.000058384 -0.000038586 17 1 0.001627279 0.000519567 0.001942469 18 1 0.001627283 -0.000519567 0.001942470 19 1 -0.001598897 0.000058386 -0.000038584 20 1 0.001086966 -0.000860461 -0.000875654 21 1 0.001377486 0.002170822 0.000114863 22 1 0.001377484 -0.002170828 0.000114860 23 1 0.001086964 0.000860463 -0.000875654 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785237 RMS 0.013878201 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 = 0.000004304 at pt 28 Maximum DWI gradient std dev = 0.001619281 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32919 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919819 -0.674030 1.441827 2 6 0 -0.919819 0.674030 1.441827 3 6 0 -1.250623 1.312846 0.155921 4 6 0 -1.250623 -1.312846 0.155921 5 1 0 -0.567777 -1.286742 2.281094 6 1 0 -0.567778 1.286742 2.281095 7 6 0 1.369653 1.139934 -0.248788 8 6 0 0.069523 0.759166 -0.914422 9 6 0 0.069523 -0.759166 -0.914422 10 6 0 1.369653 -1.139934 -0.248788 11 8 0 2.064965 0.000000 0.188273 12 8 0 1.870326 -2.215266 0.042773 13 8 0 1.870327 2.215265 0.042773 14 6 0 -2.483438 0.761750 -0.527567 15 6 0 -2.483438 -0.761749 -0.527567 16 1 0 -2.485907 1.138382 -1.585763 17 1 0 -3.417199 1.146782 -0.042616 18 1 0 -3.417199 -1.146782 -0.042616 19 1 0 -2.485907 -1.138381 -1.585764 20 1 0 -1.206686 2.422047 0.161635 21 1 0 -0.115190 -1.268372 -1.879523 22 1 0 -0.115190 1.268373 -1.879522 23 1 0 -1.206686 -2.422046 0.161634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348060 0.000000 3 C 2.389699 1.473456 0.000000 4 C 1.473456 2.389699 2.625692 0.000000 5 H 1.097141 2.161696 3.426441 2.232335 0.000000 6 H 2.161696 1.097141 2.232335 3.426441 2.573484 7 C 3.374956 2.883909 2.656979 3.611892 4.005334 8 C 2.929976 2.556943 1.787452 2.679861 3.847495 9 C 2.556942 2.929976 2.679861 1.787451 3.300881 10 C 2.883908 3.374956 3.611892 2.656978 3.189905 11 O 3.306758 3.306758 3.566193 3.566193 3.600963 12 O 3.481043 4.253268 4.711762 3.250767 3.437526 13 O 4.253269 3.481045 3.250768 4.711762 4.818557 14 C 2.895666 2.516170 1.513504 2.508173 3.969213 15 C 2.516170 2.895666 2.508173 1.513504 3.440051 16 H 3.860540 3.440139 2.142388 3.250831 4.951064 17 H 3.428679 2.943463 2.181982 3.283784 4.409180 18 H 2.943463 3.428678 3.283784 2.181982 3.679459 19 H 3.440140 3.860541 3.250832 2.142389 4.319007 20 H 3.362570 2.185577 1.110085 3.735155 4.319193 21 H 3.468722 3.930867 3.477776 2.331140 4.185201 22 H 3.930867 3.468722 2.331141 3.477776 4.903486 23 H 2.185577 3.362570 3.735155 1.110085 2.487816 6 7 8 9 10 6 H 0.000000 7 C 3.189906 0.000000 8 C 3.300881 1.509434 0.000000 9 C 3.847495 2.395827 1.518332 0.000000 10 C 4.005334 2.279868 2.395827 1.509434 0.000000 11 O 3.600964 1.404966 2.402927 2.402927 1.404966 12 O 4.818557 3.404856 3.606433 2.505862 1.221483 13 O 3.437527 1.221483 2.505862 3.606433 3.404856 14 C 3.440051 3.881630 2.582106 2.996739 4.305859 15 C 3.969213 4.305860 2.996740 2.582106 3.881630 16 H 4.319007 4.080790 2.669218 3.252938 4.673710 17 H 3.679460 4.791296 3.614903 4.068158 5.309005 18 H 4.409180 5.309005 4.068159 3.614903 4.791295 19 H 4.951064 4.673711 3.252939 2.669218 4.080790 20 H 2.487816 2.906852 2.356222 3.592593 4.415164 21 H 4.903486 3.265577 2.253097 1.106720 2.209197 22 H 4.185201 2.209197 1.106720 2.253098 3.265577 23 H 4.319193 4.415164 3.592592 2.356221 2.906851 11 12 13 14 15 11 O 0.000000 12 O 2.228554 0.000000 13 O 2.228554 4.430531 0.000000 14 C 4.666975 5.305013 4.625285 0.000000 15 C 4.666975 4.625284 5.305014 1.523499 0.000000 16 H 5.015331 5.733746 4.773739 1.123227 2.174922 17 H 5.605581 6.266465 5.395080 1.120419 2.179353 18 H 5.605581 5.395078 6.266465 2.179353 1.120419 19 H 5.015332 4.773738 5.733747 2.174922 1.123227 20 H 4.070715 5.566579 3.086244 2.204922 3.498807 21 H 3.261536 2.921319 4.446710 3.399673 2.773635 22 H 3.261536 4.446710 2.921319 2.773635 3.399673 23 H 4.070714 3.086242 5.566579 3.498807 2.204922 16 17 18 19 20 16 H 0.000000 17 H 1.802410 0.000000 18 H 2.910427 2.293563 0.000000 19 H 2.276763 2.910426 1.802410 0.000000 20 H 2.517459 2.560154 4.202930 4.167308 0.000000 21 H 3.391026 4.484469 3.780513 2.392382 4.356246 22 H 2.392382 3.780513 4.484469 3.391027 2.586243 23 H 4.167308 4.202930 2.560154 2.517459 4.844093 21 22 23 21 H 0.000000 22 H 2.536745 0.000000 23 H 2.586243 4.356246 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828930 0.8823227 0.6627205 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3747563742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000113 0.000000 0.000163 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113287062659 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.50D-08 NDo= 72 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 0.000981615 0.001813347 -0.000448885 2 6 0.000981615 -0.001813360 -0.000448901 3 6 0.043185215 -0.015317197 -0.036628559 4 6 0.043185194 0.015317223 -0.036628532 5 1 -0.003921030 -0.000866313 0.000686718 6 1 -0.003921029 0.000866311 0.000686717 7 6 -0.007634825 0.000071717 0.005209735 8 6 -0.037899223 0.011331601 0.038439323 9 6 -0.037899177 -0.011331631 0.038439285 10 6 -0.007634789 -0.000071717 0.005209715 11 8 -0.003601081 0.000000005 -0.010742238 12 8 0.001137114 0.002620799 -0.002896094 13 8 0.001137099 -0.002620811 -0.002896100 14 6 0.003538015 -0.000075600 -0.000483244 15 6 0.003538034 0.000075626 -0.000483236 16 1 -0.001676106 -0.000018738 -0.000004455 17 1 0.001799319 0.000529128 0.002090874 18 1 0.001799322 -0.000529127 0.002090875 19 1 -0.001676104 0.000018740 -0.000004452 20 1 0.001202643 -0.000901118 -0.000978299 21 1 0.001087771 0.002162588 0.000384026 22 1 0.001087768 -0.002162593 0.000384024 23 1 0.001202641 0.000901119 -0.000978298 ------------------------------------------------------------------- Cartesian Forces: Max 0.043185215 RMS 0.013939268 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= -0.0026774036 Current lowest Hessian eigenvalue = 0.0002580633 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005287 at pt 28 Maximum DWI gradient std dev = 0.001435528 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58800 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919546 -0.673469 1.441536 2 6 0 -0.919546 0.673468 1.441537 3 6 0 -1.236262 1.307749 0.143829 4 6 0 -1.236262 -1.307749 0.143828 5 1 0 -0.583451 -1.290293 2.283755 6 1 0 -0.583451 1.290292 2.283756 7 6 0 1.367002 1.139957 -0.246944 8 6 0 0.057013 0.762804 -0.901598 9 6 0 0.057012 -0.762803 -0.901598 10 6 0 1.367001 -1.139957 -0.246944 11 8 0 2.064041 0.000000 0.185497 12 8 0 1.870604 -2.214590 0.042008 13 8 0 1.870605 2.214590 0.042009 14 6 0 -2.482132 0.761718 -0.527732 15 6 0 -2.482132 -0.761718 -0.527732 16 1 0 -2.492673 1.138403 -1.585746 17 1 0 -3.409815 1.148898 -0.034030 18 1 0 -3.409815 -1.148898 -0.034030 19 1 0 -2.492674 -1.138402 -1.585746 20 1 0 -1.201713 2.418488 0.157583 21 1 0 -0.111443 -1.259976 -1.877813 22 1 0 -0.111442 1.259977 -1.877812 23 1 0 -1.201713 -2.418487 0.157582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346937 0.000000 3 C 2.389473 1.478738 0.000000 4 C 1.478739 2.389473 2.615498 0.000000 5 H 1.096706 2.163019 3.428596 2.237354 0.000000 6 H 2.163019 1.096706 2.237354 3.428596 2.580585 7 C 3.371614 2.880430 2.637772 3.594572 4.014326 8 C 2.916646 2.540064 1.749984 2.655685 3.843419 9 C 2.540064 2.916646 2.655685 1.749983 3.291643 10 C 2.880430 3.371614 3.594573 2.637771 3.198641 11 O 3.306507 3.306507 3.550204 3.550203 3.616180 12 O 3.481188 4.252587 4.697857 3.238108 3.449947 13 O 4.252588 3.481189 3.238109 4.697857 4.830323 14 C 2.894729 2.515448 1.517015 2.507166 3.964870 15 C 2.515448 2.894729 2.507166 1.517015 3.433488 16 H 3.862906 3.443157 2.144452 3.248639 4.951437 17 H 3.420491 2.933389 2.186595 3.284978 4.394327 18 H 2.933389 3.420491 3.284978 2.186596 3.657930 19 H 3.443157 3.862907 3.248639 2.144452 4.317550 20 H 3.359814 2.184776 1.111361 3.726422 4.319480 21 H 3.466280 3.925471 3.456221 2.313986 4.188360 22 H 3.925471 3.466281 2.313987 3.456221 4.903602 23 H 2.184776 3.359814 3.726422 1.111361 2.485092 6 7 8 9 10 6 H 0.000000 7 C 3.198642 0.000000 8 C 3.291643 1.512246 0.000000 9 C 3.843419 2.401071 1.525607 0.000000 10 C 4.014326 2.279914 2.401071 1.512246 0.000000 11 O 3.616180 1.404411 2.406618 2.406618 1.404411 12 O 4.830322 3.404423 3.611700 2.507427 1.221452 13 O 3.449949 1.221452 2.507427 3.611700 3.404423 14 C 3.433488 3.877852 2.566522 2.985163 4.302446 15 C 3.964870 4.302446 2.985163 2.566521 3.877852 16 H 4.317550 4.085277 2.666464 3.253235 4.677649 17 H 3.657931 4.781568 3.594529 4.052921 5.301148 18 H 4.394327 5.301148 4.052921 3.594529 4.781567 19 H 4.951437 4.677650 3.253236 2.666464 4.085277 20 H 2.485092 2.897685 2.333998 3.581462 4.407320 21 H 4.903602 3.256564 2.252334 1.108401 2.204526 22 H 4.188360 2.204526 1.108401 2.252335 3.256564 23 H 4.319480 4.407319 3.581461 2.333997 2.897684 11 12 13 14 15 11 O 0.000000 12 O 2.227648 0.000000 13 O 2.227648 4.429180 0.000000 14 C 4.664397 5.303709 4.624041 0.000000 15 C 4.664397 4.624040 5.303709 1.523437 0.000000 16 H 5.019652 5.738496 4.779744 1.123119 2.174848 17 H 5.597434 6.261123 5.387422 1.119931 2.180548 18 H 5.597433 5.387421 6.261123 2.180548 1.119931 19 H 5.019653 4.779744 5.738496 2.174848 1.123119 20 H 4.063867 5.560387 3.081245 2.203183 3.496118 21 H 3.252310 2.919848 4.436985 3.395605 2.773292 22 H 3.252310 4.436985 2.919848 2.773292 3.395606 23 H 4.063866 3.081243 5.560386 3.496118 2.203183 16 17 18 19 20 16 H 0.000000 17 H 1.802521 0.000000 18 H 2.912167 2.297796 0.000000 19 H 2.276805 2.912166 1.802521 0.000000 20 H 2.518807 2.554269 4.199842 4.166202 0.000000 21 H 3.392312 4.481235 3.780362 2.402154 4.343112 22 H 2.402154 3.780362 4.481236 3.392313 2.583345 23 H 4.166202 4.199842 2.554269 2.518807 4.836975 21 22 23 21 H 0.000000 22 H 2.519953 0.000000 23 H 2.583345 4.343112 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863067 0.8853878 0.6641476 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7901787325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000127 0.000000 0.000181 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122110645919 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-08 NDo= 72 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 0.000661882 0.001438840 -0.001238279 2 6 0.000661884 -0.001438851 -0.001238294 3 6 0.042368754 -0.015001218 -0.035397154 4 6 0.042368704 0.015001230 -0.035397106 5 1 -0.003982461 -0.000867788 0.000571586 6 1 -0.003982460 0.000867786 0.000571585 7 6 -0.008229555 0.000060290 0.005816215 8 6 -0.036586199 0.010379585 0.037868649 9 6 -0.036586129 -0.010379603 0.037868592 10 6 -0.008229518 -0.000060291 0.005816194 11 8 -0.003778745 0.000000007 -0.011401421 12 8 0.001074437 0.002763297 -0.003203794 13 8 0.001074420 -0.002763310 -0.003203801 14 6 0.004249625 -0.000097280 -0.000505427 15 6 0.004249643 0.000097306 -0.000505419 16 1 -0.001723606 0.000024037 0.000036330 17 1 0.001944184 0.000524019 0.002207034 18 1 0.001944187 -0.000524018 0.002207034 19 1 -0.001723604 -0.000024036 0.000036332 20 1 0.001293065 -0.000907887 -0.001055846 21 1 0.000819216 0.002122176 0.000601418 22 1 0.000819213 -0.002122180 0.000601417 23 1 0.001293062 0.000907888 -0.001055845 ------------------------------------------------------------------- Cartesian Forces: Max 0.042368754 RMS 0.013627038 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 = 0.000006522 at pt 19 Maximum DWI gradient std dev = 0.001400403 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84682 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919384 -0.673010 1.440980 2 6 0 -0.919384 0.673010 1.440980 3 6 0 -1.221898 1.302679 0.131908 4 6 0 -1.221897 -1.302679 0.131908 5 1 0 -0.599833 -1.293951 2.286037 6 1 0 -0.599833 1.293950 2.286038 7 6 0 1.364078 1.139979 -0.244840 8 6 0 0.044723 0.766197 -0.888709 9 6 0 0.044723 -0.766196 -0.888710 10 6 0 1.364077 -1.139979 -0.244840 11 8 0 2.063044 0.000000 0.182468 12 8 0 1.870872 -2.213860 0.041141 13 8 0 1.870873 2.213860 0.041141 14 6 0 -2.480546 0.761680 -0.527903 15 6 0 -2.480546 -0.761679 -0.527904 16 1 0 -2.499813 1.138608 -1.585552 17 1 0 -3.401651 1.151036 -0.024726 18 1 0 -3.401651 -1.151036 -0.024726 19 1 0 -2.499813 -1.138608 -1.585553 20 1 0 -1.196250 2.414852 0.153126 21 1 0 -0.108600 -1.251502 -1.875245 22 1 0 -0.108600 1.251503 -1.875245 23 1 0 -1.196250 -2.414852 0.153125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346020 0.000000 3 C 2.389253 1.483802 0.000000 4 C 1.483802 2.389254 2.605359 0.000000 5 H 1.096267 2.164525 3.430703 2.242167 0.000000 6 H 2.164525 1.096267 2.242167 3.430703 2.587900 7 C 3.367954 2.876500 2.618335 3.577120 4.023220 8 C 2.903148 2.523022 1.712835 2.631774 3.839098 9 C 2.523022 2.903148 2.631774 1.712834 3.282224 10 C 2.876499 3.367954 3.577120 2.618334 3.207178 11 O 3.306308 3.306308 3.534172 3.534172 3.631834 12 O 3.481278 4.251952 4.683964 3.225479 3.462683 13 O 4.251953 3.481279 3.225480 4.683964 4.842384 14 C 2.893452 2.514277 1.520601 2.506217 3.959919 15 C 2.514277 2.893452 2.506217 1.520601 3.426172 16 H 3.865180 3.445930 2.147012 3.246940 4.951411 17 H 3.411318 2.922063 2.190629 3.285815 4.378102 18 H 2.922063 3.411318 3.285815 2.190629 3.634589 19 H 3.445930 3.865180 3.246941 2.147012 4.315468 20 H 3.357099 2.183858 1.112671 3.717680 4.319750 21 H 3.462567 3.918988 3.433939 2.295803 4.190392 22 H 3.918988 3.462567 2.295804 3.433939 4.902745 23 H 2.183858 3.357099 3.717680 1.112671 2.482226 6 7 8 9 10 6 H 0.000000 7 C 3.207179 0.000000 8 C 3.282224 1.514918 0.000000 9 C 3.839098 2.405986 1.532393 0.000000 10 C 4.023220 2.279958 2.405986 1.514918 0.000000 11 O 3.631835 1.403816 2.410000 2.410000 1.403816 12 O 4.842383 3.403948 3.616653 2.509019 1.221412 13 O 3.462685 1.221412 2.509019 3.616653 3.403948 14 C 3.426172 3.873547 2.550919 2.973478 4.298553 15 C 3.959919 4.298553 2.973478 2.550918 3.873547 16 H 4.315468 4.089885 2.664385 3.254003 4.681786 17 H 3.634589 4.770822 3.573802 4.037294 5.292388 18 H 4.378101 5.292388 4.037294 3.573802 4.770821 19 H 4.951411 4.681786 3.254003 2.664385 4.089885 20 H 2.482227 2.887726 2.311602 3.569945 4.398918 21 H 4.902745 3.247488 2.251193 1.110082 2.199872 22 H 4.190392 2.199872 1.110082 2.251193 3.247489 23 H 4.319750 4.398918 3.569944 2.311601 2.887725 11 12 13 14 15 11 O 0.000000 12 O 2.226675 0.000000 13 O 2.226675 4.427720 0.000000 14 C 4.661437 5.302121 4.622498 0.000000 15 C 4.661437 4.622497 5.302122 1.523359 0.000000 16 H 5.024141 5.743524 4.785937 1.122973 2.174876 17 H 5.588444 6.255107 5.378982 1.119473 2.181766 18 H 5.588444 5.378981 6.255108 2.181766 1.119473 19 H 5.024141 4.785937 5.743525 2.174876 1.122973 20 H 4.056522 5.553806 3.075742 2.201408 3.493361 21 H 3.242913 2.918387 4.427142 3.390333 2.771531 22 H 3.242913 4.427142 2.918387 2.771531 3.390333 23 H 4.056522 3.075740 5.553806 3.493360 2.201408 16 17 18 19 20 16 H 0.000000 17 H 1.802677 0.000000 18 H 2.914097 2.302073 0.000000 19 H 2.277216 2.914097 1.802677 0.000000 20 H 2.520134 2.548068 4.196544 4.165256 0.000000 21 H 3.393295 4.476695 3.778716 2.411341 4.328906 22 H 2.411341 3.778716 4.476695 3.393295 2.578886 23 H 4.165256 4.196544 2.548068 2.520134 4.829704 21 22 23 21 H 0.000000 22 H 2.503005 0.000000 23 H 2.578886 4.328906 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898408 0.8885681 0.6656227 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2291121338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000141 0.000000 0.000199 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130617237412 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-08 NDo= 72 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 0.000284595 0.001111345 -0.001902569 2 6 0.000284600 -0.001111355 -0.001902586 3 6 0.040060235 -0.014034138 -0.032999061 4 6 0.040060152 0.014034133 -0.032998989 5 1 -0.003985899 -0.000850911 0.000450978 6 1 -0.003985899 0.000850910 0.000450976 7 6 -0.008635537 0.000059669 0.006314019 8 6 -0.033872278 0.009108032 0.036026034 9 6 -0.033872186 -0.009108035 0.036025956 10 6 -0.008635497 -0.000059668 0.006313997 11 8 -0.003905293 0.000000007 -0.011903400 12 8 0.000988108 0.002848113 -0.003467686 13 8 0.000988089 -0.002848126 -0.003467694 14 6 0.004866295 -0.000111671 -0.000487366 15 6 0.004866307 0.000111695 -0.000487358 16 1 -0.001735753 0.000068974 0.000083918 17 1 0.002050152 0.000500073 0.002281865 18 1 0.002050154 -0.000500072 0.002281865 19 1 -0.001735750 -0.000068973 0.000083920 20 1 0.001350617 -0.000871618 -0.001102093 21 1 0.000582089 0.002043642 0.000753682 22 1 0.000582086 -0.002043645 0.000753683 23 1 0.001350613 0.000871617 -0.001102091 ------------------------------------------------------------------- Cartesian Forces: Max 0.040060235 RMS 0.012853853 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 = 0.000007864 at pt 19 Maximum DWI gradient std dev = 0.001534417 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10563 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919367 -0.672633 1.440157 2 6 0 -0.919367 0.672632 1.440158 3 6 0 -1.207574 1.297707 0.120189 4 6 0 -1.207574 -1.297706 0.120188 5 1 0 -0.617359 -1.297783 2.287983 6 1 0 -0.617359 1.297782 2.287984 7 6 0 1.360817 1.140005 -0.242411 8 6 0 0.032768 0.769315 -0.875766 9 6 0 0.032768 -0.769315 -0.875766 10 6 0 1.360817 -1.140005 -0.242411 11 8 0 2.061946 0.000000 0.179089 12 8 0 1.871135 -2.213061 0.040140 13 8 0 1.871136 2.213060 0.040140 14 6 0 -2.478628 0.761634 -0.528071 15 6 0 -2.478628 -0.761634 -0.528071 16 1 0 -2.507474 1.139037 -1.585128 17 1 0 -3.392509 1.153188 -0.014465 18 1 0 -3.392509 -1.153188 -0.014465 19 1 0 -2.507475 -1.139036 -1.585128 20 1 0 -1.190195 2.411204 0.148199 21 1 0 -0.106499 -1.242807 -1.871951 22 1 0 -0.106499 1.242808 -1.871951 23 1 0 -1.190194 -2.411204 0.148197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345265 0.000000 3 C 2.389062 1.488657 0.000000 4 C 1.488657 2.389062 2.595413 0.000000 5 H 1.095824 2.166230 3.432820 2.246707 0.000000 6 H 2.166230 1.095824 2.246707 3.432820 2.595564 7 C 3.363916 2.872057 2.598650 3.559571 4.032231 8 C 2.889511 2.505875 1.676178 2.608247 3.834693 9 C 2.505875 2.889511 2.608247 1.676177 3.272805 10 C 2.872057 3.363916 3.559572 2.598649 3.215738 11 O 3.306199 3.306200 3.518135 3.518135 3.648335 12 O 3.481360 4.251373 4.670155 3.212900 3.476081 13 O 4.251374 3.481361 3.212902 4.670155 4.855041 14 C 2.891771 2.512597 1.524202 2.505335 3.954198 15 C 2.512596 2.891771 2.505335 1.524202 3.417886 16 H 3.867374 3.448474 2.150121 3.245853 4.950921 17 H 3.400879 2.909174 2.193845 3.286176 4.360044 18 H 2.909173 3.400879 3.286176 2.193845 3.608827 19 H 3.448474 3.867374 3.245853 2.150121 4.312625 20 H 3.354483 2.182920 1.113985 3.709057 4.320116 21 H 3.457733 3.911486 3.411040 2.276839 4.191546 22 H 3.911486 3.457733 2.276840 3.411040 4.901085 23 H 2.182920 3.354483 3.709057 1.113985 2.479220 6 7 8 9 10 6 H 0.000000 7 C 3.215739 0.000000 8 C 3.272806 1.517322 0.000000 9 C 3.834693 2.410468 1.538630 0.000000 10 C 4.032231 2.280010 2.410468 1.517322 0.000000 11 O 3.648336 1.403159 2.412909 2.412909 1.403159 12 O 4.855041 3.403426 3.621194 2.510554 1.221355 13 O 3.476082 1.221355 2.510554 3.621194 3.403426 14 C 3.417886 3.868605 2.535362 2.961723 4.294085 15 C 3.954198 4.294086 2.961724 2.535362 3.868605 16 H 4.312625 4.094700 2.663216 3.255431 4.686214 17 H 3.608827 4.758807 3.552706 4.021241 5.282499 18 H 4.360043 5.282500 4.021241 3.552706 4.758806 19 H 4.950921 4.686214 3.255432 2.663216 4.094701 20 H 2.479220 2.876836 2.289092 3.558067 4.389911 21 H 4.901085 3.238242 2.249537 1.111744 2.195219 22 H 4.191546 2.195219 1.111744 2.249537 3.238242 23 H 4.320116 4.389911 3.558067 2.289091 2.876835 11 12 13 14 15 11 O 0.000000 12 O 2.225613 0.000000 13 O 2.225613 4.426121 0.000000 14 C 4.658001 5.300199 4.620601 0.000000 15 C 4.658001 4.620600 5.300200 1.523268 0.000000 16 H 5.028864 5.748937 4.792416 1.122780 2.175029 17 H 5.578385 6.248244 5.369569 1.119055 2.183005 18 H 5.578385 5.369568 6.248245 2.183005 1.119055 19 H 5.028864 4.792416 5.748938 2.175029 1.122780 20 H 4.048615 5.546823 3.069639 2.199655 3.490602 21 H 3.233185 2.916937 4.417030 3.383902 2.768490 22 H 3.233186 4.417030 2.916937 2.768490 3.383902 23 H 4.048614 3.069637 5.546822 3.490602 2.199655 16 17 18 19 20 16 H 0.000000 17 H 1.802906 0.000000 18 H 2.916258 2.306376 0.000000 19 H 2.278073 2.916258 1.802906 0.000000 20 H 2.521519 2.541506 4.193034 4.164596 0.000000 21 H 3.394132 4.470896 3.775731 2.420273 4.313606 22 H 2.420273 3.775731 4.470896 3.394133 2.573043 23 H 4.164595 4.193034 2.541506 2.521519 4.822408 21 22 23 21 H 0.000000 22 H 2.485615 0.000000 23 H 2.573042 4.313606 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2934931 0.8918788 0.6671530 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6931360096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000157 0.000000 0.000219 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138496853519 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-08 NDo= 72 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 -0.000175765 0.000816457 -0.002402121 2 6 -0.000175758 -0.000816466 -0.002402140 3 6 0.035990651 -0.012297326 -0.029230222 4 6 0.035990538 0.012297303 -0.029230128 5 1 -0.003916414 -0.000807933 0.000329930 6 1 -0.003916413 0.000807932 0.000329928 7 6 -0.008778091 0.000075000 0.006664278 8 6 -0.029522330 0.007443636 0.032654799 9 6 -0.029522218 -0.007443624 0.032654705 10 6 -0.008778049 -0.000074998 0.006664251 11 8 -0.003934873 0.000000008 -0.012191681 12 8 0.000883633 0.002851900 -0.003667323 13 8 0.000883612 -0.002851913 -0.003667332 14 6 0.005338542 -0.000113160 -0.000411121 15 6 0.005338548 0.000113182 -0.000411113 16 1 -0.001703401 0.000114915 0.000138522 17 1 0.002099803 0.000450659 0.002300663 18 1 0.002099803 -0.000450658 0.002300661 19 1 -0.001703398 -0.000114914 0.000138524 20 1 0.001364653 -0.000782127 -0.001108215 21 1 0.000386140 0.001915959 0.000826672 22 1 0.000386138 -0.001915960 0.000826674 23 1 0.001364648 0.000782125 -0.001108212 ------------------------------------------------------------------- Cartesian Forces: Max 0.035990651 RMS 0.011537520 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 = 0.000009134 at pt 19 Maximum DWI gradient std dev = 0.001895284 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.36443 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919570 -0.672322 1.439045 2 6 0 -0.919570 0.672322 1.439046 3 6 0 -1.193365 1.292948 0.108734 4 6 0 -1.193365 -1.292948 0.108733 5 1 0 -0.636757 -1.301878 2.289653 6 1 0 -0.636757 1.301877 2.289654 7 6 0 1.357110 1.140046 -0.239531 8 6 0 0.021346 0.772081 -0.862794 9 6 0 0.021346 -0.772080 -0.862794 10 6 0 1.357110 -1.140046 -0.239531 11 8 0 2.060710 0.000000 0.175186 12 8 0 1.871400 -2.212166 0.038948 13 8 0 1.871402 2.212165 0.038948 14 6 0 -2.476277 0.761585 -0.528212 15 6 0 -2.476277 -0.761584 -0.528212 16 1 0 -2.515910 1.139766 -1.584369 17 1 0 -3.382056 1.155316 -0.002831 18 1 0 -3.382056 -1.155315 -0.002831 19 1 0 -2.515911 -1.139765 -1.584369 20 1 0 -1.183356 2.407651 0.142676 21 1 0 -0.104966 -1.233692 -1.868046 22 1 0 -0.104966 1.233693 -1.868046 23 1 0 -1.183356 -2.407651 0.142674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344644 0.000000 3 C 2.388929 1.493275 0.000000 4 C 1.493275 2.388929 2.585896 0.000000 5 H 1.095380 2.168174 3.435017 2.250845 0.000000 6 H 2.168174 1.095380 2.250845 3.435017 2.603755 7 C 3.359400 2.866995 2.578680 3.541987 4.041691 8 C 2.875776 2.488723 1.640333 2.585291 3.830447 9 C 2.488723 2.875776 2.585291 1.640332 3.263695 10 C 2.866994 3.359400 3.541987 2.578680 3.224665 11 O 3.306271 3.306271 3.502162 3.502161 3.666359 12 O 3.481509 4.250889 4.656552 3.200409 3.490723 13 O 4.250890 3.481510 3.200410 4.656552 4.868781 14 C 2.889555 2.510261 1.527714 2.504529 3.947414 15 C 2.510261 2.889555 2.504529 1.527714 3.408242 16 H 3.869496 3.450774 2.153877 3.245584 4.949837 17 H 3.388673 2.894154 2.195850 3.285850 4.339349 18 H 2.894153 3.388672 3.285850 2.195850 3.579612 19 H 3.450774 3.869496 3.245584 2.153877 4.308775 20 H 3.352073 2.182092 1.115265 3.700768 4.320751 21 H 3.451894 3.902990 3.387652 2.257383 4.192125 22 H 3.902990 3.451894 2.257384 3.387651 4.898814 23 H 2.182092 3.352073 3.700768 1.115265 2.476090 6 7 8 9 10 6 H 0.000000 7 C 3.224666 0.000000 8 C 3.263696 1.519251 0.000000 9 C 3.830447 2.414322 1.544161 0.000000 10 C 4.041691 2.280092 2.414322 1.519251 0.000000 11 O 3.666359 1.402408 2.415061 2.415061 1.402408 12 O 4.868781 3.402847 3.625130 2.511909 1.221264 13 O 3.490725 1.221264 2.511909 3.625130 3.402847 14 C 3.408242 3.862827 2.519956 2.949948 4.288869 15 C 3.947414 4.288869 2.949949 2.519956 3.862826 16 H 4.308776 4.099863 2.663368 3.257835 4.691100 17 H 3.579613 4.745098 3.531225 4.004689 5.271091 18 H 4.339348 5.271092 4.004689 3.531225 4.745098 19 H 4.949837 4.691100 3.257836 2.663369 4.099863 20 H 2.476090 2.864765 2.266576 3.545838 4.380206 21 H 4.898814 3.228679 2.247134 1.113361 2.190548 22 H 4.192126 2.190548 1.113361 2.247134 3.228679 23 H 4.320751 4.380206 3.545838 2.266575 2.864764 11 12 13 14 15 11 O 0.000000 12 O 2.224427 0.000000 13 O 2.224427 4.424331 0.000000 14 C 4.653927 5.297845 4.618243 0.000000 15 C 4.653927 4.618242 5.297846 1.523169 0.000000 16 H 5.033940 5.754919 4.799344 1.122523 2.175355 17 H 5.566880 6.240231 5.358870 1.118698 2.184254 18 H 5.566879 5.358869 6.240231 2.184254 1.118698 19 H 5.033941 4.799344 5.754920 2.175355 1.122523 20 H 4.040026 5.539405 3.062763 2.198015 3.487949 21 H 3.222879 2.915487 4.406426 3.376300 2.764264 22 H 3.222879 4.406427 2.915487 2.764264 3.376300 23 H 4.040025 3.062762 5.539405 3.487949 2.198015 16 17 18 19 20 16 H 0.000000 17 H 1.803251 0.000000 18 H 2.918710 2.310631 0.000000 19 H 2.279531 2.918710 1.803251 0.000000 20 H 2.523077 2.534521 4.189294 4.164438 0.000000 21 H 3.395059 4.463822 3.771536 2.429392 4.297128 22 H 2.429392 3.771536 4.463822 3.395060 2.565951 23 H 4.164438 4.189294 2.534521 2.523077 4.815302 21 22 23 21 H 0.000000 22 H 2.467386 0.000000 23 H 2.565950 4.297128 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972664 0.8953482 0.6687506 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1853339558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000180 0.000000 0.000247 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145396397889 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-08 NDo= 72 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 -0.000756222 0.000541531 -0.002679681 2 6 -0.000756212 -0.000541539 -0.002679704 3 6 0.029969377 -0.009709268 -0.023958286 4 6 0.029969246 0.009709231 -0.023958180 5 1 -0.003748195 -0.000725633 0.000213976 6 1 -0.003748194 0.000725633 0.000213973 7 6 -0.008544056 0.000111753 0.006801061 8 6 -0.023405250 0.005362707 0.027541792 9 6 -0.023405134 -0.005362684 0.027541689 10 6 -0.008544011 -0.000111749 0.006801032 11 8 -0.003789141 0.000000010 -0.012169744 12 8 0.000769131 0.002734828 -0.003769100 13 8 0.000769108 -0.002734840 -0.003769109 14 6 0.005593039 -0.000092326 -0.000248625 15 6 0.005593037 0.000092346 -0.000248617 16 1 -0.001611763 0.000159646 0.000200122 17 1 0.002066338 0.000365936 0.002238854 18 1 0.002066336 -0.000365934 0.002238850 19 1 -0.001611759 -0.000159645 0.000200123 20 1 0.001319345 -0.000630113 -0.001060906 21 1 0.000242823 0.001721821 0.000805689 22 1 0.000242820 -0.001721822 0.000805692 23 1 0.001319339 0.000630111 -0.001060903 ------------------------------------------------------------------- Cartesian Forces: Max 0.029969377 RMS 0.009626871 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 = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.002637844 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62318 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920182 -0.672075 1.437586 2 6 0 -0.920182 0.672075 1.437587 3 6 0 -1.179427 1.288634 0.097698 4 6 0 -1.179427 -1.288633 0.097697 5 1 0 -0.659323 -1.306339 2.291149 6 1 0 -0.659323 1.306338 2.291149 7 6 0 1.352770 1.140122 -0.235964 8 6 0 0.010849 0.774326 -0.849884 9 6 0 0.010849 -0.774325 -0.849884 10 6 0 1.352770 -1.140122 -0.235965 11 8 0 2.059295 0.000000 0.170439 12 8 0 1.871686 -2.211139 0.037457 13 8 0 1.871687 2.211139 0.037457 14 6 0 -2.473302 0.761542 -0.528266 15 6 0 -2.473302 -0.761541 -0.528266 16 1 0 -2.525553 1.140953 -1.583064 17 1 0 -3.369737 1.157293 0.010901 18 1 0 -3.369737 -1.157293 0.010901 19 1 0 -2.525553 -1.140953 -1.583065 20 1 0 -1.175407 2.404409 0.136345 21 1 0 -0.103760 -1.223888 -1.863669 22 1 0 -0.103759 1.223889 -1.863668 23 1 0 -1.175406 -2.404409 0.136343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344151 0.000000 3 C 2.388910 1.497550 0.000000 4 C 1.497550 2.388910 2.577267 0.000000 5 H 1.094946 2.170423 3.437385 2.254341 0.000000 6 H 2.170423 1.094946 2.254341 3.437386 2.612677 7 C 3.354273 2.861146 2.558400 3.524516 4.052159 8 C 2.862065 2.471800 1.605983 2.563292 3.826797 9 C 2.471800 2.862065 2.563292 1.605982 3.255496 10 C 2.861145 3.354273 3.524516 2.558399 3.234570 11 O 3.306755 3.306755 3.486429 3.486429 3.687114 12 O 3.481897 4.250625 4.643418 3.188093 3.507676 13 O 4.250626 3.481898 3.188094 4.643418 4.884443 14 C 2.886523 2.506943 1.530937 2.503829 3.939004 15 C 2.506943 2.886523 2.503829 1.530937 3.396532 16 H 3.871514 3.452738 2.158431 3.246522 4.947887 17 H 3.373772 2.875967 2.195960 3.284440 4.314552 18 H 2.875967 3.373772 3.284439 2.195960 3.545150 19 H 3.452738 3.871514 3.246522 2.158431 4.303452 20 H 3.350093 2.181594 1.116452 3.693247 4.321941 21 H 3.445189 3.893522 3.364043 2.237903 4.192607 22 H 3.893521 3.445189 2.237903 3.364043 4.896244 23 H 2.181594 3.350094 3.693247 1.116452 2.472910 6 7 8 9 10 6 H 0.000000 7 C 3.234571 0.000000 8 C 3.255497 1.520348 0.000000 9 C 3.826798 2.417180 1.548650 0.000000 10 C 4.052159 2.280245 2.417180 1.520348 0.000000 11 O 3.687115 1.401506 2.415941 2.415941 1.401506 12 O 4.884443 3.402203 3.628097 2.512872 1.221110 13 O 3.507678 1.221110 2.512872 3.628097 3.402203 14 C 3.396532 3.855852 2.504916 2.938252 4.282592 15 C 3.939004 4.282592 2.938253 2.504916 3.855851 16 H 4.303452 4.105614 2.665577 3.261775 4.696741 17 H 3.545150 4.728986 3.509412 3.987537 5.257483 18 H 4.314551 5.257483 3.987538 3.509412 4.728986 19 H 4.947887 4.696741 3.261776 2.665578 4.105614 20 H 2.472910 2.851090 2.244331 3.533298 4.369667 21 H 4.896244 3.218609 2.243603 1.114900 2.185844 22 H 4.192607 2.185844 1.114900 2.243603 3.218610 23 H 4.321941 4.369667 3.533298 2.244330 2.851089 11 12 13 14 15 11 O 0.000000 12 O 2.223065 0.000000 13 O 2.223065 4.422278 0.000000 14 C 4.648932 5.294884 4.615225 0.000000 15 C 4.648932 4.615224 5.294884 1.523083 0.000000 16 H 5.039581 5.761799 4.806985 1.122178 2.175963 17 H 5.553302 6.230534 5.346384 1.118443 2.185457 18 H 5.553302 5.346382 6.230534 2.185457 1.118443 19 H 5.039581 4.806985 5.761799 2.175963 1.122178 20 H 4.030588 5.531531 3.054818 2.196646 3.485610 21 H 3.211588 2.913988 4.395006 3.367486 2.758948 22 H 3.211589 4.395007 2.913988 2.758948 3.367486 23 H 4.030587 3.054816 5.531531 3.485610 2.196646 16 17 18 19 20 16 H 0.000000 17 H 1.803785 0.000000 18 H 2.921525 2.314585 0.000000 19 H 2.281906 2.921524 1.803785 0.000000 20 H 2.524991 2.527077 4.185276 4.165196 0.000000 21 H 3.396513 4.455406 3.766305 2.439406 4.279372 22 H 2.439406 3.766305 4.455406 3.396513 2.557754 23 H 4.165195 4.185276 2.527077 2.524991 4.808818 21 22 23 21 H 0.000000 22 H 2.447778 0.000000 23 H 2.557754 4.279371 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011576 0.8990191 0.6704296 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7095040838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000214 0.000000 0.000288 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150952874567 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 72 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 -0.001509426 0.000275535 -0.002645174 2 6 -0.001509412 -0.000275544 -0.002645199 3 6 0.022039946 -0.006303176 -0.017249990 4 6 0.022039821 0.006303133 -0.017249891 5 1 -0.003436330 -0.000581463 0.000108639 6 1 -0.003436329 0.000581464 0.000108636 7 6 -0.007748275 0.000174258 0.006601036 8 6 -0.015676613 0.002970450 0.020625010 9 6 -0.015676515 -0.002970427 0.020624921 10 6 -0.007748231 -0.000174253 0.006601002 11 8 -0.003327323 0.000000011 -0.011661334 12 8 0.000659452 0.002425553 -0.003711694 13 8 0.000659429 -0.002425562 -0.003711703 14 6 0.005506939 -0.000034934 0.000042485 15 6 0.005506930 0.000034952 0.000042493 16 1 -0.001436256 0.000197626 0.000267626 17 1 0.001907060 0.000232750 0.002053565 18 1 0.001907056 -0.000232747 0.002053560 19 1 -0.001436252 -0.000197625 0.000267627 20 1 0.001190396 -0.000412770 -0.000939617 21 1 0.000166773 0.001435290 0.000678807 22 1 0.000166770 -0.001435289 0.000678811 23 1 0.001190390 0.000412767 -0.000939613 ------------------------------------------------------------------- Cartesian Forces: Max 0.022039946 RMS 0.007157071 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 = 0.000010168 at pt 19 Maximum DWI gradient std dev = 0.004181331 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88181 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921728 -0.671909 1.435683 2 6 0 -0.921728 0.671908 1.435683 3 6 0 -1.166175 1.285302 0.087493 4 6 0 -1.166175 -1.285302 0.087492 5 1 0 -0.687523 -1.311182 2.292740 6 1 0 -0.687523 1.311181 2.292741 7 6 0 1.347521 1.140284 -0.231261 8 6 0 0.002154 0.775716 -0.837388 9 6 0 0.002153 -0.775716 -0.837389 10 6 0 1.347521 -1.140284 -0.231261 11 8 0 2.057711 0.000000 0.164208 12 8 0 1.872042 -2.209952 0.035447 13 8 0 1.872043 2.209952 0.035447 14 6 0 -2.469330 0.761537 -0.528049 15 6 0 -2.469330 -0.761537 -0.528049 16 1 0 -2.537122 1.142944 -1.580731 17 1 0 -3.354702 1.158682 0.027993 18 1 0 -3.354702 -1.158682 0.027993 19 1 0 -2.537122 -1.142943 -1.580731 20 1 0 -1.165810 2.401989 0.128914 21 1 0 -0.102350 -1.213130 -1.859094 22 1 0 -0.102350 1.213131 -1.859093 23 1 0 -1.165810 -2.401989 0.128913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343817 0.000000 3 C 2.389151 1.501207 0.000000 4 C 1.501207 2.389151 2.570604 0.000000 5 H 1.094564 2.173027 3.440052 2.256745 0.000000 6 H 2.173027 1.094564 2.256745 3.440052 2.622364 7 C 3.348467 2.854395 2.537972 3.507668 4.064686 8 C 2.848864 2.455847 1.574825 2.543264 3.824723 9 C 2.455847 2.848864 2.543264 1.574825 3.249628 10 C 2.854394 3.348467 3.507668 2.537971 3.246720 11 O 3.308347 3.308348 3.471502 3.471501 3.712971 12 O 3.483014 4.250992 4.631444 3.176231 3.529098 13 O 4.250992 3.483015 3.176233 4.631444 4.903584 14 C 2.882027 2.501869 1.533439 2.503328 3.927831 15 C 2.501869 2.882027 2.503329 1.533439 3.381391 16 H 3.873233 3.454001 2.163962 3.249437 4.944445 17 H 3.354403 2.852701 2.192995 3.281197 4.282892 18 H 2.852701 3.354403 3.281196 2.192995 3.502311 19 H 3.454001 3.873234 3.249437 2.163962 4.295708 20 H 3.349039 2.181834 1.117455 3.687524 4.324181 21 H 3.438001 3.883336 3.341120 2.219488 4.194015 22 H 3.883336 3.438001 2.219488 3.341120 4.894109 23 H 2.181834 3.349040 3.687524 1.117455 2.469973 6 7 8 9 10 6 H 0.000000 7 C 3.246721 0.000000 8 C 3.249629 1.519971 0.000000 9 C 3.824723 2.418359 1.551432 0.000000 10 C 4.064686 2.280568 2.418359 1.519971 0.000000 11 O 3.712972 1.400362 2.414590 2.414590 1.400362 12 O 4.903584 3.401520 3.629400 2.513038 1.220838 13 O 3.529099 1.220838 2.513038 3.629400 3.401520 14 C 3.381391 3.847061 2.490807 2.926955 4.274734 15 C 3.927831 4.274734 2.926955 2.490807 3.847061 16 H 4.295708 4.112362 2.671204 3.268292 4.703684 17 H 3.502312 4.709401 3.487697 3.969794 5.240549 18 H 4.282891 5.240550 3.969794 3.487697 4.709400 19 H 4.944445 4.703684 3.268292 2.671205 4.112362 20 H 2.469973 2.835217 2.223205 3.520751 4.358240 21 H 4.894109 3.207884 2.238372 1.116303 2.181117 22 H 4.194016 2.181117 1.116303 2.238372 3.207884 23 H 4.324181 4.358239 3.520751 2.223205 2.835217 11 12 13 14 15 11 O 0.000000 12 O 2.221473 0.000000 13 O 2.221473 4.419904 0.000000 14 C 4.642548 5.291010 4.611177 0.000000 15 C 4.642548 4.611176 5.291010 1.523074 0.000000 16 H 5.046148 5.770153 4.815731 1.121698 2.177104 17 H 5.536724 6.218248 5.331425 1.118388 2.186392 18 H 5.536724 5.331423 6.218248 2.186392 1.118388 19 H 5.046149 4.815731 5.770154 2.177104 1.121698 20 H 4.020184 5.523340 3.045351 2.195871 3.484058 21 H 3.198639 2.912244 4.382351 3.357615 2.752854 22 H 3.198640 4.382351 2.912244 2.752854 3.357615 23 H 4.020184 3.045350 5.523340 3.484058 2.195871 16 17 18 19 20 16 H 0.000000 17 H 1.804627 0.000000 18 H 2.924707 2.317364 0.000000 19 H 2.285887 2.924707 1.804627 0.000000 20 H 2.527564 2.519374 4.180887 4.167725 0.000000 21 H 3.399512 4.445715 3.760565 2.451637 4.260540 22 H 2.451637 3.760565 4.445715 3.399512 2.548824 23 H 4.167724 4.180887 2.519374 2.527564 4.803978 21 22 23 21 H 0.000000 22 H 2.426260 0.000000 23 H 2.548824 4.260540 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050905 0.9029134 0.6721788 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2628076242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000273 0.000000 0.000358 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154879811749 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-08 NDo= 72 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 -0.002492108 0.000014881 -0.002152500 2 6 -0.002492091 -0.000014890 -0.002152525 3 6 0.012900468 -0.002449326 -0.009707070 4 6 0.012900381 0.002449291 -0.009707004 5 1 -0.002902958 -0.000339673 0.000014720 6 1 -0.002902957 0.000339675 0.000014716 7 6 -0.006076617 0.000258679 0.005812815 8 6 -0.007256112 0.000688573 0.012318059 9 6 -0.007256058 -0.000688562 0.012318006 10 6 -0.006076579 -0.000258673 0.005812781 11 8 -0.002288572 0.000000010 -0.010325768 12 8 0.000585729 0.001798142 -0.003373454 13 8 0.000585706 -0.001798145 -0.003373461 14 6 0.004852098 0.000072900 0.000509690 15 6 0.004852084 -0.000072884 0.000509697 16 1 -0.001136773 0.000212971 0.000335059 17 1 0.001556088 0.000042300 0.001670186 18 1 0.001556083 -0.000042297 0.001670181 19 1 -0.001136769 -0.000212970 0.000335059 20 1 0.000942825 -0.000151664 -0.000714940 21 1 0.000171657 0.001021961 0.000450342 22 1 0.000171655 -0.001021959 0.000450345 23 1 0.000942819 0.000151662 -0.000714937 ------------------------------------------------------------------- Cartesian Forces: Max 0.012900468 RMS 0.004392778 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 = 0.000008437 at pt 33 Maximum DWI gradient std dev = 0.007696904 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13989 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925918 -0.671876 1.433357 2 6 0 -0.925918 0.671876 1.433357 3 6 0 -1.154816 1.284262 0.079300 4 6 0 -1.154816 -1.284262 0.079299 5 1 0 -0.725441 -1.315672 2.295292 6 1 0 -0.725441 1.315671 2.295292 7 6 0 1.341412 1.140645 -0.224818 8 6 0 -0.002767 0.775774 -0.826693 9 6 0 -0.002767 -0.775773 -0.826693 10 6 0 1.341412 -1.140645 -0.224818 11 8 0 2.056493 0.000000 0.155363 12 8 0 1.872652 -2.208775 0.032525 13 8 0 1.872653 2.208774 0.032525 14 6 0 -2.463857 0.761673 -0.526930 15 6 0 -2.463857 -0.761673 -0.526930 16 1 0 -2.551208 1.146341 -1.576272 17 1 0 -3.336635 1.158070 0.049792 18 1 0 -3.336635 -1.158069 0.049792 19 1 0 -2.551209 -1.146340 -1.576272 20 1 0 -1.154186 2.401616 0.120536 21 1 0 -0.099246 -1.202040 -1.855110 22 1 0 -0.099246 1.202041 -1.855109 23 1 0 -1.154186 -2.401615 0.120535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343752 0.000000 3 C 2.390050 1.503623 0.000000 4 C 1.503623 2.390050 2.568524 0.000000 5 H 1.094347 2.175653 3.443056 2.257426 0.000000 6 H 2.175653 1.094347 2.257426 3.443056 2.631343 7 C 3.342988 2.847820 2.518783 3.493396 4.081217 8 C 2.838261 2.443528 1.551321 2.528198 3.826642 9 C 2.443528 2.838261 2.528198 1.551321 3.249698 10 C 2.847819 3.342987 3.493396 2.518782 3.263965 11 O 3.313527 3.313527 3.459424 3.459424 3.748259 12 O 3.486600 4.253524 4.622667 3.165828 3.559189 13 O 4.253525 3.486601 3.165829 4.622667 4.928684 14 C 2.874551 2.493200 1.534341 2.503388 3.911827 15 C 2.493200 2.874551 2.503389 1.534341 3.360646 16 H 3.873674 3.453195 2.170220 3.255558 4.938010 17 H 3.327838 2.821736 2.185665 3.275086 4.240283 18 H 2.821735 3.327838 3.275086 2.185665 3.447527 19 H 3.453195 3.873674 3.255558 2.170220 4.283819 20 H 3.349919 2.183485 1.118115 3.686108 4.328003 21 H 3.431978 3.874140 3.322328 2.205204 4.198912 22 H 3.874140 3.431978 2.205204 3.322328 4.894570 23 H 2.183485 3.349919 3.686108 1.118115 2.468332 6 7 8 9 10 6 H 0.000000 7 C 3.263966 0.000000 8 C 3.249698 1.517301 0.000000 9 C 3.826642 2.416968 1.551547 0.000000 10 C 4.081217 2.281291 2.416968 1.517301 0.000000 11 O 3.748259 1.398910 2.409733 2.409732 1.398910 12 O 4.928683 3.401038 3.628083 2.511762 1.220386 13 O 3.559191 1.220386 2.511762 3.628083 3.401038 14 C 3.360646 3.836009 2.479318 2.917287 4.264993 15 C 3.911827 4.264993 2.917287 2.479318 3.836009 16 H 4.283820 4.120553 2.682115 3.278863 4.712667 17 H 3.447527 4.686133 3.468292 3.952550 5.219543 18 H 4.240282 5.219543 3.952550 3.468292 4.686132 19 H 4.938010 4.712667 3.278864 2.682115 4.120553 20 H 2.468332 2.817326 2.205985 3.509816 4.346826 21 H 4.894571 3.197111 2.231299 1.117430 2.176491 22 H 4.198912 2.176491 1.117430 2.231299 3.197111 23 H 4.328003 4.346825 3.509816 2.205985 2.817325 11 12 13 14 15 11 O 0.000000 12 O 2.219814 0.000000 13 O 2.219813 4.417549 0.000000 14 C 4.634570 5.286006 4.605693 0.000000 15 C 4.634569 4.605693 5.286007 1.523346 0.000000 16 H 5.054064 5.780620 4.825717 1.121034 2.179281 17 H 5.517073 6.202629 5.314222 1.118695 2.186266 18 H 5.517073 5.314221 6.202629 2.186266 1.118695 19 H 5.054065 4.825716 5.780621 2.179281 1.121034 20 H 4.009667 5.515904 3.034252 2.196329 3.484372 21 H 3.183411 2.909478 4.368661 3.348375 2.747611 22 H 3.183411 4.368662 2.909478 2.747611 3.348375 23 H 4.009667 3.034251 5.515904 3.484372 2.196329 16 17 18 19 20 16 H 0.000000 17 H 1.805856 0.000000 18 H 2.927676 2.316139 0.000000 19 H 2.292681 2.927676 1.805856 0.000000 20 H 2.531115 2.512866 4.176056 4.173586 0.000000 21 H 3.406576 4.436153 3.756497 2.468395 4.242924 22 H 2.468394 3.756497 4.436153 3.406577 2.540679 23 H 4.173586 4.176056 2.512866 2.531115 4.803231 21 22 23 21 H 0.000000 22 H 2.404080 0.000000 23 H 2.540679 4.242924 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085643 0.9067184 0.6737670 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7872175428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000383 0.000000 0.000483 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157169311304 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-08 NDo= 72 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 -0.003593180 -0.000200270 -0.001057346 2 6 -0.003593163 0.000200262 -0.001057364 3 6 0.004945068 0.000543992 -0.003277901 4 6 0.004945032 -0.000544008 -0.003277876 5 1 -0.002062514 0.000009968 -0.000086591 6 1 -0.002062511 -0.000009967 -0.000086594 7 6 -0.003188497 0.000318590 0.003986294 8 6 -0.000878284 -0.000470403 0.004550368 9 6 -0.000878280 0.000470395 0.004550358 10 6 -0.003188474 -0.000318586 0.003986268 11 8 -0.000346236 0.000000008 -0.007645916 12 8 0.000602147 0.000743941 -0.002551850 13 8 0.000602123 -0.000743939 -0.002551853 14 6 0.003276734 0.000197787 0.001065039 15 6 0.003276721 -0.000197774 0.001065043 16 1 -0.000681061 0.000163426 0.000369915 17 1 0.000964460 -0.000150159 0.001014433 18 1 0.000964456 0.000150161 0.001014430 19 1 -0.000681059 -0.000163425 0.000369915 20 1 0.000561964 0.000055640 -0.000378070 21 1 0.000226297 0.000486707 0.000188682 22 1 0.000226297 -0.000486706 0.000188683 23 1 0.000561960 -0.000055641 -0.000378068 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645916 RMS 0.002110734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004326 at pt 33 Maximum DWI gradient std dev = 0.015609338 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39582 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936740 -0.671991 1.431784 2 6 0 -0.936740 0.671991 1.431784 3 6 0 -1.147322 1.286584 0.075008 4 6 0 -1.147322 -1.286584 0.075007 5 1 0 -0.772844 -1.317113 2.300338 6 1 0 -0.772844 1.317112 2.300338 7 6 0 1.337387 1.141256 -0.218168 8 6 0 -0.002302 0.775010 -0.820428 9 6 0 -0.002303 -0.775010 -0.820428 10 6 0 1.337387 -1.141256 -0.218169 11 8 0 2.058503 0.000000 0.143820 12 8 0 1.874094 -2.208606 0.028698 13 8 0 1.874095 2.208605 0.028698 14 6 0 -2.457976 0.762077 -0.523745 15 6 0 -2.457976 -0.762077 -0.523745 16 1 0 -2.564757 1.150478 -1.569091 17 1 0 -3.320440 1.154101 0.072168 18 1 0 -3.320440 -1.154101 0.072168 19 1 0 -2.564758 -1.150478 -1.569091 20 1 0 -1.142842 2.404204 0.114015 21 1 0 -0.092683 -1.194806 -1.852736 22 1 0 -0.092683 1.194807 -1.852735 23 1 0 -1.142842 -2.404204 0.114014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343982 0.000000 3 C 2.391904 1.504298 0.000000 4 C 1.504298 2.391904 2.573168 0.000000 5 H 1.094271 2.176644 3.445514 2.256826 0.000000 6 H 2.176644 1.094271 2.256826 3.445514 2.634225 7 C 3.343929 2.848545 2.506163 3.486279 4.103599 8 C 2.835392 2.440542 1.540968 2.522508 3.835348 9 C 2.440542 2.835392 2.522508 1.540968 3.259876 10 C 2.848544 3.343929 3.486279 2.506163 3.290421 11 O 3.328949 3.328949 3.455047 3.455047 3.794980 12 O 3.497230 4.262308 4.620331 3.159308 3.600192 13 O 4.262309 3.497231 3.159309 4.620331 4.959568 14 C 2.862657 2.479187 1.533436 2.504661 3.890777 15 C 2.479187 2.862657 2.504661 1.533435 3.335143 16 H 3.870024 3.447411 2.175019 3.263656 4.926706 17 H 3.296240 2.786219 2.177154 3.267934 4.190690 18 H 2.786219 3.296240 3.267934 2.177154 3.388445 19 H 3.447411 3.870024 3.263656 2.175019 4.267458 20 H 3.352905 2.186220 1.118309 3.690997 4.331871 21 H 3.431303 3.871102 3.314476 2.199291 4.210178 22 H 3.871102 3.431303 2.199291 3.314476 4.901058 23 H 2.186220 3.352905 3.690997 1.118309 2.469550 6 7 8 9 10 6 H 0.000000 7 C 3.290422 0.000000 8 C 3.259876 1.513810 0.000000 9 C 3.835348 2.414448 1.550020 0.000000 10 C 4.103599 2.282512 2.414448 1.513810 0.000000 11 O 3.794981 1.397680 2.403609 2.403609 1.397680 12 O 4.959568 3.401555 3.625444 2.509398 1.219932 13 O 3.600194 1.219932 2.509398 3.625444 3.401554 14 C 3.335143 3.826478 2.473564 2.912214 4.256857 15 C 3.890776 4.256857 2.912214 2.473564 3.826478 16 H 4.267458 4.129384 2.695858 3.291531 4.722686 17 H 3.388445 4.666885 3.456946 3.940588 5.200799 18 H 4.190690 5.200799 3.940588 3.456946 4.666885 19 H 4.926706 4.722687 3.291531 2.695858 4.129383 20 H 2.469550 2.803019 2.197336 3.504485 4.339605 21 H 4.901058 3.189686 2.225759 1.118059 2.172504 22 H 4.210178 2.172504 1.118059 2.225759 3.189686 23 H 4.331871 4.339604 3.504485 2.197336 2.803019 11 12 13 14 15 11 O 0.000000 12 O 2.219279 0.000000 13 O 2.219279 4.417211 0.000000 14 C 4.628713 5.281759 4.600486 0.000000 15 C 4.628713 4.600486 5.281760 1.524154 0.000000 16 H 5.062825 5.791354 4.834871 1.120270 2.182204 17 H 5.501828 6.188123 5.300666 1.119214 2.184192 18 H 5.501828 5.300665 6.188124 2.184192 1.119214 19 H 5.062826 4.834870 5.791354 2.182204 1.120270 20 H 4.003710 5.512458 3.024474 2.198385 3.487356 21 H 3.168816 2.904444 4.357891 3.345178 2.747377 22 H 3.168816 4.357891 2.904444 2.747377 3.345178 23 H 4.003710 3.024473 5.512458 3.487356 2.198385 16 17 18 19 20 16 H 0.000000 17 H 1.806876 0.000000 18 H 2.928459 2.308202 0.000000 19 H 2.300956 2.928458 1.806876 0.000000 20 H 2.535057 2.511263 4.171956 4.182159 0.000000 21 H 3.419351 4.431821 3.758368 2.488689 4.233652 22 H 2.488689 3.758368 4.431821 3.419352 2.536450 23 H 4.182158 4.171956 2.511263 2.535057 4.808408 21 22 23 21 H 0.000000 22 H 2.389612 0.000000 23 H 2.536450 4.233652 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3100987 0.9086220 0.6741559 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0431350339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000536 0.000000 0.000612 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158294579575 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.47D-08 Max=7.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-08 NDo= 72 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 -0.003893005 -0.000236457 0.000165834 2 6 -0.003892993 0.000236452 0.000165826 3 6 0.001353852 0.000846773 -0.000485703 4 6 0.001353839 -0.000846778 -0.000485697 5 1 -0.001143138 0.000220638 -0.000172800 6 1 -0.001143135 -0.000220637 -0.000172801 7 6 -0.000168781 0.000198219 0.001345995 8 6 0.000643864 -0.000186171 0.001077665 9 6 0.000643861 0.000186159 0.001077670 10 6 -0.000168772 -0.000198218 0.001345985 11 8 0.001692197 0.000000004 -0.004277100 12 8 0.000705051 -0.000164410 -0.001397728 13 8 0.000705030 0.000164416 -0.001397723 14 6 0.001162804 0.000178741 0.001022065 15 6 0.001162797 -0.000178730 0.001022065 16 1 -0.000240997 0.000042930 0.000262798 17 1 0.000359775 -0.000130814 0.000349191 18 1 0.000359773 0.000130815 0.000349190 19 1 -0.000240997 -0.000042928 0.000262797 20 1 0.000210567 0.000061576 -0.000090965 21 1 0.000163922 0.000094933 0.000062200 22 1 0.000163923 -0.000094934 0.000062199 23 1 0.000210565 -0.000061576 -0.000090964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277100 RMS 0.001061563 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 = 0.000000380 at pt 21 Maximum DWI gradient std dev = 0.029877590 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64815 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954045 -0.672071 1.433197 2 6 0 -0.954045 0.672071 1.433198 3 6 0 -1.143923 1.288778 0.074450 4 6 0 -1.143923 -1.288777 0.074450 5 1 0 -0.818158 -1.316263 2.306930 6 1 0 -0.818159 1.316262 2.306931 7 6 0 1.339471 1.141633 -0.216042 8 6 0 0.000296 0.774626 -0.816065 9 6 0 0.000296 -0.774625 -0.816065 10 6 0 1.339470 -1.141633 -0.216043 11 8 0 2.066363 0.000000 0.131989 12 8 0 1.877074 -2.209671 0.025034 13 8 0 1.877075 2.209670 0.025034 14 6 0 -2.455190 0.762493 -0.520476 15 6 0 -2.455190 -0.762493 -0.520476 16 1 0 -2.571999 1.152413 -1.563560 17 1 0 -3.312913 1.151330 0.084670 18 1 0 -3.312913 -1.151330 0.084670 19 1 0 -2.571999 -1.152412 -1.563560 20 1 0 -1.136145 2.406408 0.112101 21 1 0 -0.087354 -1.192529 -1.849790 22 1 0 -0.087354 1.192530 -1.849789 23 1 0 -1.136146 -2.406407 0.112100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344142 0.000000 3 C 2.393152 1.504186 0.000000 4 C 1.504186 2.393152 2.577555 0.000000 5 H 1.094010 2.176085 3.446205 2.256291 0.000000 6 H 2.176085 1.094010 2.256291 3.446205 2.632526 7 C 3.357042 2.863686 2.504652 3.486908 4.130618 8 C 2.839521 2.445499 1.538378 2.521882 3.846399 9 C 2.445499 2.839521 2.521882 1.538378 3.273582 10 C 2.863685 3.357041 3.486908 2.504652 3.324342 11 O 3.356737 3.356737 3.459797 3.459797 3.844916 12 O 3.516016 4.278153 4.622554 3.158625 3.642733 13 O 4.278153 3.516017 3.158625 4.622554 4.990345 14 C 2.851009 2.465452 1.533080 2.506206 3.872380 15 C 2.465452 2.851009 2.506206 1.533080 3.313723 16 H 3.863556 3.439340 2.177401 3.268315 4.914368 17 H 3.272244 2.759071 2.173365 3.264774 4.153464 18 H 2.759071 3.272243 3.264774 2.173365 3.345063 19 H 3.439340 3.863556 3.268315 2.177401 4.252470 20 H 3.354920 2.187780 1.118291 3.695385 4.333205 21 H 3.435118 3.873744 3.312993 2.197339 4.222287 22 H 3.873744 3.435118 2.197339 3.312993 4.909831 23 H 2.187780 3.354920 3.695385 1.118291 2.471196 6 7 8 9 10 6 H 0.000000 7 C 3.324343 0.000000 8 C 3.273582 1.512650 0.000000 9 C 3.846399 2.413599 1.549251 0.000000 10 C 4.130618 2.283266 2.413600 1.512650 0.000000 11 O 3.844917 1.397435 2.401558 2.401558 1.397435 12 O 4.990344 3.402700 3.624330 2.507807 1.219770 13 O 3.642735 1.219770 2.507808 3.624330 3.402700 14 C 3.313723 3.825687 2.473244 2.911961 4.256504 15 C 3.872380 4.256504 2.911962 2.473244 3.825687 16 H 4.252470 4.137090 2.705212 3.299837 4.730543 17 H 3.345063 4.662103 3.454068 3.936748 5.195458 18 H 4.153463 5.195458 3.936748 3.454068 4.662102 19 H 4.914368 4.730544 3.299837 2.705212 4.137090 20 H 2.471196 2.799287 2.194471 3.503136 4.338772 21 H 4.909831 3.186420 2.223953 1.118442 2.169688 22 H 4.222287 2.169688 1.118442 2.223953 3.186420 23 H 4.333205 4.338772 3.503136 2.194471 2.799287 11 12 13 14 15 11 O 0.000000 12 O 2.220341 0.000000 13 O 2.220341 4.419341 0.000000 14 C 4.631582 5.282031 4.600046 0.000000 15 C 4.631582 4.600046 5.282032 1.524986 0.000000 16 H 5.071227 5.798403 4.841042 1.119690 2.183697 17 H 5.501310 6.183515 5.297133 1.119413 2.182799 18 H 5.501310 5.297132 6.183515 2.182799 1.119413 19 H 5.071227 4.841041 5.798404 2.183697 1.119690 20 H 4.005902 5.513189 3.020891 2.200565 3.490267 21 H 3.160390 2.899745 4.353034 3.346018 2.749301 22 H 3.160390 4.353034 2.899745 2.749301 3.346018 23 H 4.005902 3.020890 5.513189 3.490267 2.200565 16 17 18 19 20 16 H 0.000000 17 H 1.807102 0.000000 18 H 2.927942 2.302661 0.000000 19 H 2.304824 2.927942 1.807102 0.000000 20 H 2.538113 2.512825 4.170919 4.187447 0.000000 21 H 3.428431 4.431709 3.761391 2.501399 4.230996 22 H 2.501399 3.761391 4.431709 3.428431 2.534261 23 H 4.187447 4.170919 2.512825 2.538113 4.812815 21 22 23 21 H 0.000000 22 H 2.385059 0.000000 23 H 2.534261 4.230996 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098437 0.9067709 0.6726443 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9041604957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000660 0.000000 0.000534 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158890191593 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-08 NDo= 72 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 -0.002986266 -0.000132101 0.000629868 2 6 -0.002986257 0.000132099 0.000629864 3 6 0.000265045 0.000178895 0.000235913 4 6 0.000265035 -0.000178897 0.000235918 5 1 -0.000610321 0.000134311 -0.000105623 6 1 -0.000610319 -0.000134310 -0.000105623 7 6 0.000746885 0.000018581 0.000009136 8 6 0.000414808 -0.000057281 0.000853997 9 6 0.000414807 0.000057271 0.000853999 10 6 0.000746890 -0.000018583 0.000009132 11 8 0.002097434 0.000000001 -0.002657781 12 8 0.000837013 -0.000218959 -0.000776518 13 8 0.000836995 0.000218964 -0.000776514 14 6 0.000169260 0.000067212 0.000277894 15 6 0.000169256 -0.000067202 0.000277893 16 1 -0.000053119 0.000005620 0.000068409 17 1 0.000068855 -0.000025822 0.000072302 18 1 0.000068854 0.000025823 0.000072301 19 1 -0.000053119 -0.000005619 0.000068408 20 1 0.000054891 0.000007377 0.000004566 21 1 0.000044242 0.000022395 0.000058947 22 1 0.000044243 -0.000022396 0.000058947 23 1 0.000054889 -0.000007377 0.000004566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986266 RMS 0.000733762 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 = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031711160 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90154 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971941 -0.672079 1.437289 2 6 0 -0.971941 0.672079 1.437289 3 6 0 -1.143828 1.289290 0.076610 4 6 0 -1.143828 -1.289290 0.076609 5 1 0 -0.855164 -1.315924 2.313773 6 1 0 -0.855164 1.315923 2.313774 7 6 0 1.344256 1.141741 -0.216813 8 6 0 0.002232 0.774370 -0.809686 9 6 0 0.002232 -0.774370 -0.809686 10 6 0 1.344255 -1.141741 -0.216814 11 8 0 2.076849 0.000000 0.119401 12 8 0 1.881799 -2.210414 0.021458 13 8 0 1.881800 2.210414 0.021459 14 6 0 -2.454604 0.762726 -0.520503 15 6 0 -2.454604 -0.762725 -0.520503 16 1 0 -2.572564 1.153088 -1.562994 17 1 0 -3.311843 1.150686 0.086016 18 1 0 -3.311843 -1.150686 0.086015 19 1 0 -2.572565 -1.153087 -1.562995 20 1 0 -1.134374 2.406899 0.113682 21 1 0 -0.085880 -1.190946 -1.844373 22 1 0 -0.085880 1.190947 -1.844373 23 1 0 -1.134375 -2.406899 0.113681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344158 0.000000 3 C 2.393316 1.503976 0.000000 4 C 1.503976 2.393316 2.578581 0.000000 5 H 1.093800 2.175779 3.446066 2.255868 0.000000 6 H 2.175779 1.093800 2.255868 3.446066 2.631847 7 C 3.375021 2.884684 2.509667 3.490927 4.157094 8 C 2.844314 2.451199 1.537569 2.521442 3.854926 9 C 2.451198 2.844314 2.521442 1.537569 3.283963 10 C 2.884684 3.375020 3.490927 2.509667 3.357329 11 O 3.388752 3.388752 3.469418 3.469418 3.891481 12 O 3.537638 4.296181 4.626596 3.163215 3.680460 13 O 4.296182 3.537639 3.163216 4.626596 5.018041 14 C 2.844275 2.457530 1.533606 2.507079 3.861620 15 C 2.457530 2.844275 2.507079 1.533606 3.301115 16 H 3.859395 3.434395 2.179023 3.270290 4.906609 17 H 3.259380 2.744111 2.172461 3.264025 4.133079 18 H 2.744111 3.259379 3.264025 2.172461 3.320464 19 H 3.434395 3.859395 3.270290 2.179023 4.243267 20 H 3.355357 2.188132 1.118263 3.696387 4.333332 21 H 3.438551 3.876245 3.310741 2.195245 4.230556 22 H 3.876245 3.438551 2.195245 3.310741 4.915931 23 H 2.188132 3.355357 3.696387 1.118263 2.471556 6 7 8 9 10 6 H 0.000000 7 C 3.357329 0.000000 8 C 3.283963 1.512444 0.000000 9 C 3.854926 2.413297 1.548740 0.000000 10 C 4.157094 2.283482 2.413297 1.512444 0.000000 11 O 3.891482 1.397607 2.401434 2.401434 1.397607 12 O 5.018041 3.403332 3.623880 2.507149 1.219750 13 O 3.680461 1.219750 2.507149 3.623880 3.403332 14 C 3.301115 3.829780 2.473825 2.912445 4.260347 15 C 3.861620 4.260347 2.912445 2.473825 3.829780 16 H 4.243267 4.141716 2.709332 3.303353 4.734968 17 H 3.320464 4.665945 3.453548 3.935888 5.198671 18 H 4.133078 5.198671 3.935888 3.453548 4.665945 19 H 4.906609 4.734968 3.303353 2.709332 4.141716 20 H 2.471556 2.802403 2.193088 3.502135 4.341161 21 H 4.915931 3.183656 2.222793 1.118873 2.167178 22 H 4.230556 2.167178 1.118873 2.222793 3.183656 23 H 4.333332 4.341161 3.502136 2.193088 2.802402 11 12 13 14 15 11 O 0.000000 12 O 2.221164 0.000000 13 O 2.221164 4.420828 0.000000 14 C 4.639536 5.285610 4.603686 0.000000 15 C 4.639536 4.603685 5.285610 1.525451 0.000000 16 H 5.077116 5.802154 4.844563 1.119413 2.184272 17 H 5.510281 6.186686 5.301049 1.119480 2.182628 18 H 5.510281 5.301048 6.186686 2.182628 1.119480 19 H 5.077117 4.844563 5.802154 2.184272 1.119413 20 H 4.013122 5.515921 3.023974 2.201931 3.491663 21 H 3.154704 2.896965 4.349982 3.343698 2.747155 22 H 3.154704 4.349982 2.896964 2.747155 3.343699 23 H 4.013122 3.023973 5.515921 3.491663 2.201931 16 17 18 19 20 16 H 0.000000 17 H 1.807145 0.000000 18 H 2.927992 2.301372 0.000000 19 H 2.306175 2.927992 1.807145 0.000000 20 H 2.540015 2.514002 4.171156 4.189646 0.000000 21 H 3.428887 4.429049 3.759635 2.502840 4.228216 22 H 2.502840 3.759635 4.429049 3.428887 2.532165 23 H 4.189646 4.171156 2.514002 2.540015 4.813797 21 22 23 21 H 0.000000 22 H 2.381893 0.000000 23 H 2.532165 4.228216 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093985 0.9028077 0.6703330 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6070583725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000667 0.000000 0.000351 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159298454510 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 72 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 -0.002086258 -0.000061926 0.000635721 2 6 -0.002086258 0.000061925 0.000635720 3 6 -0.000126163 0.000004782 0.000441918 4 6 -0.000126167 -0.000004782 0.000441920 5 1 -0.000351877 0.000058927 -0.000027825 6 1 -0.000351876 -0.000058926 -0.000027825 7 6 0.000617981 -0.000011604 -0.000113343 8 6 0.000173631 -0.000027346 0.000916652 9 6 0.000173630 0.000027339 0.000916654 10 6 0.000617988 0.000011604 -0.000113345 11 8 0.001663469 0.000000000 -0.002179334 12 8 0.000882056 -0.000055352 -0.000607620 13 8 0.000882044 0.000055352 -0.000607618 14 6 0.000042416 0.000020113 -0.000206687 15 6 0.000042414 -0.000020106 -0.000206688 16 1 0.000023369 0.000004748 -0.000016463 17 1 -0.000009684 -0.000002324 -0.000031680 18 1 -0.000009685 0.000002324 -0.000031680 19 1 0.000023369 -0.000004747 -0.000016463 20 1 -0.000000486 -0.000002723 0.000032419 21 1 0.000003286 0.000016459 0.000066575 22 1 0.000003286 -0.000016459 0.000066575 23 1 -0.000000486 0.000002723 0.000032419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179334 RMS 0.000572991 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020806996 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15841 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988455 -0.672063 1.442610 2 6 0 -0.988455 0.672062 1.442611 3 6 0 -1.145636 1.289379 0.080474 4 6 0 -1.145636 -1.289379 0.080473 5 1 0 -0.885087 -1.315810 2.320734 6 1 0 -0.885087 1.315809 2.320735 7 6 0 1.348828 1.141866 -0.217728 8 6 0 0.003072 0.774264 -0.801467 9 6 0 0.003072 -0.774264 -0.801467 10 6 0 1.348828 -1.141866 -0.217728 11 8 0 2.087251 0.000000 0.105728 12 8 0 1.887769 -2.210514 0.017515 13 8 0 1.887770 2.210513 0.017515 14 6 0 -2.454152 0.762855 -0.523358 15 6 0 -2.454152 -0.762855 -0.523359 16 1 0 -2.567939 1.153404 -1.566142 17 1 0 -3.313791 1.150601 0.079921 18 1 0 -3.313791 -1.150601 0.079921 19 1 0 -2.567939 -1.153403 -1.566142 20 1 0 -1.135578 2.406958 0.117516 21 1 0 -0.086388 -1.189251 -1.837176 22 1 0 -0.086388 1.189252 -1.837176 23 1 0 -1.135579 -2.406958 0.117515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344125 0.000000 3 C 2.393193 1.503729 0.000000 4 C 1.503729 2.393193 2.578757 0.000000 5 H 1.093708 2.175643 3.445818 2.255516 0.000000 6 H 2.175643 1.093708 2.255516 3.445818 2.631619 7 C 3.392632 2.905225 2.516552 3.496030 4.180232 8 C 2.847959 2.455495 1.537105 2.521105 3.860748 9 C 2.455495 2.847959 2.521105 1.537105 3.290933 10 C 2.905225 3.392632 3.496030 2.516552 3.385915 11 O 3.420364 3.420364 3.480617 3.480617 3.933497 12 O 3.559550 4.314256 4.631928 3.170805 3.714034 13 O 4.314257 3.559551 3.170805 4.631928 5.042669 14 C 2.841177 2.453884 1.534293 2.507686 3.856381 15 C 2.453884 2.841177 2.507686 1.534293 3.294934 16 H 3.857420 3.432062 2.180087 3.271311 4.902735 17 H 3.253646 2.737355 2.172592 3.264108 4.123473 18 H 2.737355 3.253646 3.264107 2.172592 3.308647 19 H 3.432062 3.857420 3.271311 2.180087 4.238653 20 H 3.355278 2.188009 1.118239 3.696536 4.333119 21 H 3.440670 3.877527 3.308020 2.193037 4.235818 22 H 3.877527 3.440670 2.193037 3.308020 4.919499 23 H 2.188009 3.355278 3.696536 1.118239 2.471341 6 7 8 9 10 6 H 0.000000 7 C 3.385916 0.000000 8 C 3.290933 1.512263 0.000000 9 C 3.860748 2.413165 1.548528 0.000000 10 C 4.180232 2.283733 2.413165 1.512263 0.000000 11 O 3.933497 1.397767 2.401310 2.401310 1.397767 12 O 5.042669 3.403564 3.623770 2.507115 1.219756 13 O 3.714035 1.219756 2.507115 3.623770 3.403564 14 C 3.294934 3.834021 2.472939 2.911706 4.264273 15 C 3.856381 4.264274 2.911706 2.472939 3.834021 16 H 4.238653 4.142393 2.708980 3.303139 4.735773 17 H 3.308647 4.672118 3.452544 3.934912 5.204231 18 H 4.123473 5.204231 3.934912 3.452544 4.672118 19 H 4.902735 4.735773 3.303140 2.708980 4.142393 20 H 2.471341 2.808046 2.192429 3.501604 4.344976 21 H 4.919499 3.180655 2.221731 1.119335 2.164417 22 H 4.235818 2.164417 1.119335 2.221731 3.180655 23 H 4.333119 4.344976 3.501604 2.192429 2.808046 11 12 13 14 15 11 O 0.000000 12 O 2.221248 0.000000 13 O 2.221248 4.421027 0.000000 14 C 4.647800 5.290155 4.608747 0.000000 15 C 4.647800 4.608746 5.290156 1.525710 0.000000 16 H 5.079005 5.803210 4.845492 1.119318 2.184580 17 H 5.522301 6.193321 5.308818 1.119497 2.182714 18 H 5.522301 5.308817 6.193321 2.182714 1.119497 19 H 5.079005 4.845492 5.803210 2.184580 1.119318 20 H 4.022464 5.520116 3.031374 2.202824 3.492431 21 H 3.148635 2.894849 4.346904 3.338134 2.741211 22 H 3.148635 4.346904 2.894849 2.741211 3.338135 23 H 4.022464 3.031373 5.520116 3.492431 2.202824 16 17 18 19 20 16 H 0.000000 17 H 1.807160 0.000000 18 H 2.928183 2.301202 0.000000 19 H 2.306807 2.928183 1.807160 0.000000 20 H 2.541212 2.514847 4.171601 4.190768 0.000000 21 H 3.423388 4.423381 3.754049 2.496566 4.225440 22 H 2.496566 3.754049 4.423381 3.423389 2.530698 23 H 4.190768 4.171601 2.514847 2.541212 4.813917 21 22 23 21 H 0.000000 22 H 2.378503 0.000000 23 H 2.530698 4.225440 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090224 0.8984056 0.6679663 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2938609252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000582 0.000000 0.000221 Rot= 1.000000 0.000000 0.000150 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159612488401 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-08 NDo= 72 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 -0.001491111 -0.000031177 0.000534438 2 6 -0.001491105 0.000031177 0.000534437 3 6 -0.000225063 -0.000008802 0.000445579 4 6 -0.000225066 0.000008802 0.000445581 5 1 -0.000222894 0.000028608 0.000004281 6 1 -0.000222894 -0.000028608 0.000004281 7 6 0.000437744 -0.000014239 -0.000063183 8 6 0.000059499 -0.000010677 0.000835562 9 6 0.000059499 0.000010673 0.000835565 10 6 0.000437746 0.000014237 -0.000063185 11 8 0.001170341 0.000000001 -0.001774028 12 8 0.000781805 0.000023948 -0.000524049 13 8 0.000781796 -0.000023947 -0.000524048 14 6 0.000063421 0.000012271 -0.000347415 15 6 0.000063420 -0.000012268 -0.000347416 16 1 0.000051273 0.000000424 -0.000028301 17 1 -0.000016791 -0.000000798 -0.000069345 18 1 -0.000016791 0.000000799 -0.000069346 19 1 0.000051273 -0.000000424 -0.000028301 20 1 -0.000016436 -0.000002322 0.000037282 21 1 -0.000006615 0.000013446 0.000062165 22 1 -0.000006614 -0.000013446 0.000062165 23 1 -0.000016437 0.000002322 0.000037282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774028 RMS 0.000450167 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013825302 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41661 # 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 -1.003982 -0.672039 1.448402 2 6 0 -1.003982 0.672038 1.448402 3 6 0 -1.148224 1.289447 0.085167 4 6 0 -1.148224 -1.289447 0.085166 5 1 0 -0.911226 -1.315702 2.327739 6 1 0 -0.911226 1.315701 2.327739 7 6 0 1.352940 1.142033 -0.218424 8 6 0 0.003307 0.774256 -0.792380 9 6 0 0.003307 -0.774255 -0.792380 10 6 0 1.352940 -1.142033 -0.218424 11 8 0 2.096913 0.000000 0.091913 12 8 0 1.894289 -2.210286 0.013107 13 8 0 1.894290 2.210286 0.013108 14 6 0 -2.453375 0.762946 -0.527596 15 6 0 -2.453375 -0.762946 -0.527596 16 1 0 -2.560405 1.153533 -1.571057 17 1 0 -3.316842 1.150683 0.070149 18 1 0 -3.316842 -1.150682 0.070149 19 1 0 -2.560405 -1.153532 -1.571057 20 1 0 -1.138060 2.406992 0.122476 21 1 0 -0.087716 -1.187491 -1.829163 22 1 0 -0.087716 1.187491 -1.829163 23 1 0 -1.138060 -2.406992 0.122475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344077 0.000000 3 C 2.393040 1.503466 0.000000 4 C 1.503466 2.393040 2.578894 0.000000 5 H 1.093681 2.175534 3.445591 2.255214 0.000000 6 H 2.175534 1.093681 2.255214 3.445591 2.631403 7 C 3.409435 2.924771 2.523831 3.501440 4.201172 8 C 2.850877 2.458899 1.536729 2.520909 3.865156 9 C 2.458899 2.850877 2.520909 1.536729 3.296161 10 C 2.924771 3.409434 3.501440 2.523830 3.411679 11 O 3.450687 3.450687 3.491938 3.491938 3.972264 12 O 3.581375 4.332186 4.637910 3.179626 3.745492 13 O 4.332187 3.581376 3.179627 4.637911 5.065671 14 C 2.839804 2.452258 1.534959 2.508229 3.853821 15 C 2.452258 2.839804 2.508229 1.534959 3.291914 16 H 3.856461 3.430950 2.180780 3.271923 4.900767 17 H 3.251341 2.734594 2.173105 3.264562 4.119072 18 H 2.734594 3.251341 3.264562 2.173105 3.303170 19 H 3.430950 3.856461 3.271923 2.180780 4.236354 20 H 3.355069 2.187721 1.118213 3.696641 4.332792 21 H 3.442044 3.878121 3.305232 2.190828 4.239627 22 H 3.878121 3.442044 2.190828 3.305232 4.921785 23 H 2.187721 3.355069 3.696641 1.118213 2.470942 6 7 8 9 10 6 H 0.000000 7 C 3.411679 0.000000 8 C 3.296161 1.512016 0.000000 9 C 3.865156 2.413109 1.548511 0.000000 10 C 4.201172 2.284066 2.413109 1.512016 0.000000 11 O 3.972264 1.397871 2.400964 2.400964 1.397871 12 O 5.065670 3.403632 3.623826 2.507350 1.219767 13 O 3.745493 1.219767 2.507350 3.623826 3.403632 14 C 3.291914 3.837620 2.470936 2.910049 4.267618 15 C 3.853821 4.267618 2.910049 2.470936 3.837620 16 H 4.236354 4.140533 2.706069 3.300806 4.734290 17 H 3.303170 4.678698 3.450949 3.933540 5.210248 18 H 4.119072 5.210248 3.933540 3.450949 4.678698 19 H 4.900767 4.734290 3.300807 2.706069 4.140533 20 H 2.470942 2.814501 2.192147 3.501431 4.349353 21 H 4.921785 3.177523 2.220733 1.119807 2.161489 22 H 4.239627 2.161489 1.119807 2.220733 3.177523 23 H 4.332792 4.349353 3.501431 2.192147 2.814501 11 12 13 14 15 11 O 0.000000 12 O 2.220953 0.000000 13 O 2.220953 4.420572 0.000000 14 C 4.655211 5.294776 4.614037 0.000000 15 C 4.655211 4.614037 5.294776 1.525892 0.000000 16 H 5.078062 5.802512 4.844647 1.119296 2.184755 17 H 5.534735 6.201230 5.318074 1.119471 2.182854 18 H 5.534735 5.318073 6.201231 2.182854 1.119471 19 H 5.078062 4.844647 5.802512 2.184755 1.119296 20 H 4.032319 5.525066 3.040691 2.203527 3.493015 21 H 3.142176 2.892821 4.343638 3.330859 2.733250 22 H 3.142176 4.343639 2.892821 2.733250 3.330859 23 H 4.032319 3.040690 5.525067 3.493015 2.203527 16 17 18 19 20 16 H 0.000000 17 H 1.807142 0.000000 18 H 2.928338 2.301366 0.000000 19 H 2.307065 2.928338 1.807142 0.000000 20 H 2.542101 2.515580 4.172155 4.191473 0.000000 21 H 3.414850 4.416073 3.746465 2.486355 4.222845 22 H 2.486355 3.746465 4.416073 3.414850 2.529683 23 H 4.191473 4.172155 2.515580 2.542101 4.813984 21 22 23 21 H 0.000000 22 H 2.374982 0.000000 23 H 2.529683 4.222845 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086435 0.8940495 0.6656957 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9923733063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000513 0.000000 0.000157 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159853619202 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-08 NDo= 72 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 -0.001071438 -0.000020192 0.000407434 2 6 -0.001071440 0.000020193 0.000407434 3 6 -0.000207279 -0.000009908 0.000366495 4 6 -0.000207281 0.000009908 0.000366495 5 1 -0.000151630 0.000017792 0.000007952 6 1 -0.000151630 -0.000017792 0.000007952 7 6 0.000316558 -0.000012917 -0.000030747 8 6 0.000027877 -0.000005747 0.000665798 9 6 0.000027877 0.000005744 0.000665799 10 6 0.000316562 0.000012916 -0.000030749 11 8 0.000773251 0.000000000 -0.001311046 12 8 0.000608284 0.000042637 -0.000440948 13 8 0.000608280 -0.000042637 -0.000440948 14 6 0.000070838 0.000012854 -0.000314582 15 6 0.000070837 -0.000012852 -0.000314582 16 1 0.000050600 -0.000002846 -0.000017182 17 1 -0.000006878 -0.000002520 -0.000070446 18 1 -0.000006877 0.000002521 -0.000070445 19 1 0.000050599 0.000002845 -0.000017181 20 1 -0.000016894 -0.000002169 0.000031726 21 1 -0.000006660 0.000010161 0.000050022 22 1 -0.000006660 -0.000010162 0.000050022 23 1 -0.000016895 0.000002169 0.000031726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311046 RMS 0.000336270 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 = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.013329318 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67533 # 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 -1.019199 -0.672013 1.454358 2 6 0 -1.019199 0.672013 1.454359 3 6 0 -1.151049 1.289523 0.090202 4 6 0 -1.151050 -1.289523 0.090201 5 1 0 -0.936137 -1.315589 2.334727 6 1 0 -0.936137 1.315589 2.334728 7 6 0 1.356850 1.142211 -0.218966 8 6 0 0.003361 0.774278 -0.782928 9 6 0 0.003361 -0.774278 -0.782928 10 6 0 1.356850 -1.142211 -0.218966 11 8 0 2.105895 0.000000 0.078628 12 8 0 1.901084 -2.209969 0.008104 13 8 0 1.901085 2.209969 0.008105 14 6 0 -2.452335 0.763026 -0.532321 15 6 0 -2.452335 -0.763025 -0.532321 16 1 0 -2.551634 1.153590 -1.576550 17 1 0 -3.320130 1.150818 0.058994 18 1 0 -3.320130 -1.150817 0.058994 19 1 0 -2.551635 -1.153589 -1.576550 20 1 0 -1.140948 2.407030 0.127887 21 1 0 -0.089272 -1.185706 -1.820803 22 1 0 -0.089272 1.185706 -1.820803 23 1 0 -1.140948 -2.407030 0.127886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344026 0.000000 3 C 2.392892 1.503206 0.000000 4 C 1.503206 2.392892 2.579047 0.000000 5 H 1.093682 2.175433 3.445387 2.254942 0.000000 6 H 2.175433 1.093682 2.254942 3.445387 2.631178 7 C 3.425935 2.943928 2.531175 3.506919 4.221365 8 C 2.853565 2.462019 1.536391 2.520772 3.869105 9 C 2.462019 2.853565 2.520772 1.536391 3.300825 10 C 2.943928 3.425935 3.506919 2.531175 3.436451 11 O 3.480007 3.480007 3.502955 3.502955 4.009329 12 O 3.603473 4.350348 4.644212 3.188963 3.776627 13 O 4.350348 3.603473 3.188963 4.644213 5.088473 14 C 2.839033 2.451337 1.535603 2.508751 3.852202 15 C 2.451337 2.839032 2.508751 1.535603 3.290007 16 H 3.855851 3.430260 2.181325 3.272385 4.899466 17 H 3.250237 2.733236 2.173735 3.265142 4.116497 18 H 2.733236 3.250236 3.265142 2.173735 3.299930 19 H 3.430260 3.855851 3.272385 2.181325 4.234875 20 H 3.354825 2.187380 1.118187 3.696759 4.332434 21 H 3.443156 3.878475 3.302434 2.188627 4.242933 22 H 3.878475 3.443156 2.188627 3.302434 4.923626 23 H 2.187380 3.354825 3.696759 1.118187 2.470493 6 7 8 9 10 6 H 0.000000 7 C 3.436452 0.000000 8 C 3.300825 1.511741 0.000000 9 C 3.869105 2.413072 1.548556 0.000000 10 C 4.221365 2.284423 2.413072 1.511741 0.000000 11 O 4.009329 1.397955 2.400507 2.400507 1.397955 12 O 5.088473 3.403655 3.623923 2.507648 1.219778 13 O 3.776628 1.219778 2.507648 3.623923 3.403655 14 C 3.290007 3.840815 2.468475 2.908014 4.270598 15 C 3.852202 4.270598 2.908014 2.468475 3.840815 16 H 4.234875 4.137561 2.702168 3.297652 4.731806 17 H 3.299930 4.685241 3.449088 3.931974 5.216262 18 H 4.116497 5.216262 3.931974 3.449088 4.685241 19 H 4.899466 4.731806 3.297653 2.702169 4.137561 20 H 2.470493 2.821182 2.192009 3.501392 4.353896 21 H 4.923626 3.174327 2.219753 1.120285 2.158481 22 H 4.242933 2.158481 1.120285 2.219753 3.174327 23 H 4.332434 4.353896 3.501392 2.192009 2.821182 11 12 13 14 15 11 O 0.000000 12 O 2.220559 0.000000 13 O 2.220559 4.419938 0.000000 14 C 4.661858 5.299341 4.619304 0.000000 15 C 4.661858 4.619304 5.299341 1.526050 0.000000 16 H 5.075723 5.800979 4.842910 1.119293 2.184877 17 H 5.546757 6.209554 5.327802 1.119422 2.183006 18 H 5.546757 5.327802 6.209554 2.183006 1.119422 19 H 5.075723 4.842910 5.800980 2.184877 1.119293 20 H 4.042055 5.530369 3.050761 2.204169 3.493545 21 H 3.135680 2.890594 4.340165 3.322921 2.724502 22 H 3.135680 4.340165 2.890594 2.724502 3.322921 23 H 4.042055 3.050761 5.530370 3.493545 2.204169 16 17 18 19 20 16 H 0.000000 17 H 1.807097 0.000000 18 H 2.928461 2.301636 0.000000 19 H 2.307180 2.928461 1.807097 0.000000 20 H 2.542883 2.516277 4.172752 4.192035 0.000000 21 H 3.405171 4.408109 3.738088 2.474656 4.220328 22 H 2.474655 3.738088 4.408109 3.405172 2.528843 23 H 4.192034 4.172752 2.516277 2.542883 4.814059 21 22 23 21 H 0.000000 22 H 2.371412 0.000000 23 H 2.528843 4.220327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082402 0.8897686 0.6634847 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6995860321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000481 0.000000 0.000135 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160026049314 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.88D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-08 NDo= 72 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 -0.000715681 -0.000017573 0.000270251 2 6 -0.000715672 0.000017575 0.000270250 3 6 -0.000152273 -0.000011905 0.000259012 4 6 -0.000152275 0.000011905 0.000259016 5 1 -0.000099951 0.000014581 -0.000001097 6 1 -0.000099950 -0.000014581 -0.000001097 7 6 0.000220792 -0.000009440 -0.000009907 8 6 0.000024384 -0.000004841 0.000463796 9 6 0.000024384 0.000004839 0.000463799 10 6 0.000220789 0.000009438 -0.000009904 11 8 0.000446393 0.000000000 -0.000839814 12 8 0.000415756 0.000041131 -0.000342284 13 8 0.000415750 -0.000041130 -0.000342281 14 6 0.000059005 0.000012900 -0.000219037 15 6 0.000059006 -0.000012899 -0.000219039 16 1 0.000037597 -0.000004199 -0.000003455 17 1 0.000003223 -0.000003772 -0.000054846 18 1 0.000003222 0.000003770 -0.000054849 19 1 0.000037600 0.000004201 -0.000003457 20 1 -0.000012444 -0.000002311 0.000022335 21 1 -0.000003605 0.000006771 0.000035137 22 1 -0.000003605 -0.000006772 0.000035137 23 1 -0.000012444 0.000002311 0.000022336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839814 RMS 0.000225405 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 = 0.000000036 at pt 47 Maximum DWI gradient std dev = 0.018365076 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93413 # 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 -1.034453 -0.671988 1.460341 2 6 0 -1.034453 0.671987 1.460342 3 6 0 -1.153935 1.289602 0.095367 4 6 0 -1.153936 -1.289602 0.095366 5 1 0 -0.960937 -1.315479 2.341631 6 1 0 -0.960936 1.315478 2.341632 7 6 0 1.360695 1.142390 -0.219335 8 6 0 0.003418 0.774303 -0.773275 9 6 0 0.003418 -0.774303 -0.773276 10 6 0 1.360694 -1.142390 -0.219335 11 8 0 2.114180 0.000000 0.066497 12 8 0 1.908201 -2.209649 0.002216 13 8 0 1.908202 2.209649 0.002216 14 6 0 -2.451144 0.763102 -0.537148 15 6 0 -2.451144 -0.763101 -0.537149 16 1 0 -2.542446 1.153633 -1.582118 17 1 0 -3.323365 1.150963 0.047464 18 1 0 -3.323365 -1.150963 0.047464 19 1 0 -2.542446 -1.153631 -1.582119 20 1 0 -1.143940 2.407068 0.133451 21 1 0 -0.090778 -1.183911 -1.812252 22 1 0 -0.090778 1.183912 -1.812252 23 1 0 -1.143940 -2.407068 0.133450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343975 0.000000 3 C 2.392753 1.502957 0.000000 4 C 1.502957 2.392753 2.579204 0.000000 5 H 1.093690 2.175338 3.445199 2.254690 0.000000 6 H 2.175338 1.093690 2.254690 3.445199 2.630957 7 C 3.442384 2.962992 2.538518 3.512404 4.241419 8 C 2.856217 2.465094 1.536079 2.520656 3.872959 9 C 2.465094 2.856217 2.520656 1.536079 3.305374 10 C 2.962992 3.442384 3.512404 2.538518 3.460994 11 O 3.508313 3.508313 3.513472 3.513472 4.045128 12 O 3.626258 4.369116 4.650819 3.198726 3.808459 13 O 4.369116 3.626258 3.198726 4.650819 5.111883 14 C 2.838391 2.450568 1.536238 2.509266 3.850790 15 C 2.450568 2.838391 2.509266 1.536238 3.288345 16 H 3.855320 3.429663 2.181835 3.272814 4.898316 17 H 3.249383 2.732171 2.174382 3.265743 4.114317 18 H 2.732171 3.249383 3.265743 2.174382 3.297171 19 H 3.429663 3.855320 3.272814 2.181835 4.233578 20 H 3.354580 2.187037 1.118160 3.696880 4.332079 21 H 3.444191 3.878756 3.299633 2.186432 4.246085 22 H 3.878756 3.444191 2.186432 3.299633 4.925330 23 H 2.187037 3.354580 3.696880 1.118160 2.470045 6 7 8 9 10 6 H 0.000000 7 C 3.460994 0.000000 8 C 3.305374 1.511469 0.000000 9 C 3.872959 2.413040 1.548606 0.000000 10 C 4.241419 2.284779 2.413040 1.511469 0.000000 11 O 4.045128 1.398032 2.400017 2.400016 1.398032 12 O 5.111882 3.403676 3.624025 2.507949 1.219792 13 O 3.808459 1.219792 2.507949 3.624025 3.403676 14 C 3.288345 3.843824 2.465919 2.905898 4.273408 15 C 3.850791 4.273408 2.905898 2.465919 3.843824 16 H 4.233578 4.134225 2.698062 3.294326 4.728996 17 H 3.297171 4.691659 3.447168 3.930362 5.222170 18 H 4.114317 5.222170 3.930362 3.447168 4.691659 19 H 4.898316 4.728996 3.294326 2.698062 4.134225 20 H 2.470045 2.827908 2.191918 3.501386 4.358475 21 H 4.925330 3.171093 2.218771 1.120769 2.155431 22 H 4.246085 2.155431 1.120769 2.218771 3.171094 23 H 4.332079 4.358475 3.501386 2.191918 2.827908 11 12 13 14 15 11 O 0.000000 12 O 2.220160 0.000000 13 O 2.220159 4.419298 0.000000 14 C 4.667858 5.303966 4.624642 0.000000 15 C 4.667858 4.624642 5.303966 1.526202 0.000000 16 H 5.072767 5.799142 4.840822 1.119291 2.184986 17 H 5.558054 6.218123 5.337804 1.119365 2.183159 18 H 5.558055 5.337804 6.218123 2.183159 1.119365 19 H 5.072767 4.840821 5.799141 2.184986 1.119291 20 H 4.051395 5.535961 3.061334 2.204794 3.494061 21 H 3.129406 2.887967 4.336411 3.314827 2.715566 22 H 3.129406 4.336412 2.887967 2.715566 3.314827 23 H 4.051395 3.061334 5.535962 3.494061 2.204794 16 17 18 19 20 16 H 0.000000 17 H 1.807036 0.000000 18 H 2.928572 2.301926 0.000000 19 H 2.307264 2.928572 1.807036 0.000000 20 H 2.543639 2.516960 4.173353 4.192563 0.000000 21 H 3.395254 4.399977 3.729510 2.462632 4.217824 22 H 2.462632 3.729510 4.399977 3.395253 2.528047 23 H 4.192563 4.173353 2.516960 2.543639 4.814136 21 22 23 21 H 0.000000 22 H 2.367823 0.000000 23 H 2.528047 4.217824 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078295 0.8855220 0.6612871 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4110995531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000471 0.000000 0.000132 Rot= 1.000000 0.000000 0.000173 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160131081994 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-08 NDo= 72 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 -0.000375525 -0.000017678 0.000132187 2 6 -0.000375536 0.000017677 0.000132187 3 6 -0.000089552 -0.000014334 0.000144960 4 6 -0.000089550 0.000014335 0.000144955 5 1 -0.000052899 0.000013841 -0.000014091 6 1 -0.000052900 -0.000013841 -0.000014090 7 6 0.000132418 -0.000000387 0.000005603 8 6 0.000024582 -0.000004012 0.000252982 9 6 0.000024581 0.000004011 0.000252980 10 6 0.000132425 0.000000387 0.000005595 11 8 0.000166717 -0.000000001 -0.000396821 12 8 0.000215716 0.000039677 -0.000219560 13 8 0.000215720 -0.000039677 -0.000219564 14 6 0.000037168 0.000011752 -0.000109740 15 6 0.000037166 -0.000011751 -0.000109735 16 1 0.000020912 -0.000004592 0.000008638 17 1 0.000011050 -0.000004376 -0.000034031 18 1 0.000011053 0.000004379 -0.000034027 19 1 0.000020907 0.000004590 0.000008642 20 1 -0.000006975 -0.000002475 0.000012007 21 1 -0.000000252 0.000003397 0.000019459 22 1 -0.000000252 -0.000003397 0.000019459 23 1 -0.000006976 0.000002475 0.000012006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396821 RMS 0.000117751 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 = 0.000000025 at pt 81 Maximum DWI gradient std dev = 0.032156154 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19288 # 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 -1.049769 -0.671964 1.466269 2 6 0 -1.049769 0.671964 1.466269 3 6 0 -1.156856 1.289679 0.100569 4 6 0 -1.156856 -1.289679 0.100569 5 1 0 -0.985781 -1.315371 2.348374 6 1 0 -0.985781 1.315370 2.348375 7 6 0 1.364438 1.142566 -0.219321 8 6 0 0.003532 0.774323 -0.763484 9 6 0 0.003532 -0.774322 -0.763484 10 6 0 1.364438 -1.142567 -0.219321 11 8 0 2.121151 0.000000 0.057428 12 8 0 1.916017 -2.209361 -0.005625 13 8 0 1.916018 2.209361 -0.005625 14 6 0 -2.449891 0.763175 -0.541928 15 6 0 -2.449891 -0.763174 -0.541928 16 1 0 -2.533195 1.153676 -1.587573 17 1 0 -3.326486 1.151105 0.035948 18 1 0 -3.326486 -1.151104 0.035949 19 1 0 -2.533196 -1.153676 -1.587573 20 1 0 -1.146990 2.407105 0.139037 21 1 0 -0.092076 -1.182133 -1.803559 22 1 0 -0.092075 1.182134 -1.803558 23 1 0 -1.146990 -2.407105 0.139036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343928 0.000000 3 C 2.392623 1.502723 0.000000 4 C 1.502723 2.392623 2.579358 0.000000 5 H 1.093699 2.175248 3.445022 2.254453 0.000000 6 H 2.175248 1.093699 2.254453 3.445022 2.630741 7 C 3.458631 2.981791 2.545760 3.517822 4.261225 8 C 2.858843 2.468140 1.535799 2.520553 3.876754 9 C 2.468140 2.858843 2.520553 1.535799 3.309854 10 C 2.981791 3.458631 3.517822 2.545760 3.485176 11 O 3.534275 3.534275 3.522848 3.522848 4.078193 12 O 3.650472 4.389122 4.658015 3.209305 3.842000 13 O 4.389122 3.650473 3.209306 4.658015 5.136680 14 C 2.837749 2.449799 1.536863 2.509771 3.849392 15 C 2.449799 2.837749 2.509771 1.536863 3.286698 16 H 3.854798 3.429074 2.182345 3.273242 4.897179 17 H 3.248513 2.731086 2.175011 3.266327 4.112142 18 H 2.731086 3.248512 3.266327 2.175011 3.294419 19 H 3.429074 3.854798 3.273243 2.182345 4.232295 20 H 3.354350 2.186712 1.118132 3.696997 4.331742 21 H 3.445174 3.878998 3.296864 2.184268 4.249119 22 H 3.878998 3.445174 2.184268 3.296865 4.926945 23 H 2.186712 3.354350 3.696997 1.118132 2.469625 6 7 8 9 10 6 H 0.000000 7 C 3.485176 0.000000 8 C 3.309854 1.511219 0.000000 9 C 3.876754 2.413015 1.548645 0.000000 10 C 4.261226 2.285133 2.413015 1.511219 0.000000 11 O 4.078193 1.398092 2.399538 2.399538 1.398092 12 O 5.136679 3.403722 3.624130 2.508244 1.219818 13 O 3.842000 1.219818 2.508244 3.624130 3.403722 14 C 3.286698 3.846703 2.463432 2.903837 4.276100 15 C 3.849391 4.276100 2.903837 2.463432 3.846703 16 H 4.232295 4.130833 2.694070 3.291091 4.726138 17 H 3.294419 4.697873 3.445298 3.928789 5.227892 18 H 4.112141 5.227892 3.928789 3.445298 4.697872 19 H 4.897179 4.726139 3.291092 2.694071 4.130833 20 H 2.469625 2.834563 2.191854 3.501389 4.363010 21 H 4.926945 3.167881 2.217795 1.121252 2.152395 22 H 4.249119 2.152395 1.121252 2.217795 3.167881 23 H 4.331742 4.363010 3.501389 2.191854 2.834563 11 12 13 14 15 11 O 0.000000 12 O 2.219759 0.000000 13 O 2.219759 4.418722 0.000000 14 C 4.672910 5.308931 4.630360 0.000000 15 C 4.672910 4.630360 5.308931 1.526349 0.000000 16 H 5.069510 5.797246 4.838649 1.119288 2.185093 17 H 5.567966 6.227222 5.348409 1.119307 2.183306 18 H 5.567966 5.348409 6.227222 2.183306 1.119307 19 H 5.069510 4.838649 5.797247 2.185093 1.119288 20 H 4.059748 5.542084 3.072791 2.205396 3.494558 21 H 3.123953 2.884475 4.332117 3.306846 2.706757 22 H 3.123953 4.332117 2.884475 2.706757 3.306847 23 H 4.059748 3.072790 5.542084 3.494558 2.205396 16 17 18 19 20 16 H 0.000000 17 H 1.806970 0.000000 18 H 2.928677 2.302209 0.000000 19 H 2.307352 2.928676 1.806970 0.000000 20 H 2.544373 2.517612 4.173929 4.193079 0.000000 21 H 3.385516 4.391947 3.721043 2.450822 4.215347 22 H 2.450821 3.721043 4.391947 3.385517 2.527266 23 H 4.193078 4.173929 2.517612 2.544372 4.814210 21 22 23 21 H 0.000000 22 H 2.364267 0.000000 23 H 2.527266 4.215347 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074242 0.8812976 0.6590853 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1266789827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000465 0.000000 0.000135 Rot= 1.000000 0.000000 0.000173 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170372106 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-08 NDo= 72 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 -0.000041765 -0.000018057 -0.000000557 2 6 -0.000041742 0.000018060 -0.000000558 3 6 -0.000026417 -0.000016590 0.000031677 4 6 -0.000026423 0.000016590 0.000031683 5 1 -0.000007121 0.000013500 -0.000026900 6 1 -0.000007118 -0.000013500 -0.000026902 7 6 0.000051265 0.000031049 0.000013843 8 6 0.000020635 -0.000000711 0.000040988 9 6 0.000020636 0.000000709 0.000040994 10 6 0.000051250 -0.000031053 0.000013854 11 8 -0.000044233 0.000000001 -0.000038716 12 8 -0.000008299 0.000056468 -0.000048318 13 8 -0.000008313 -0.000056465 -0.000048314 14 6 0.000011797 0.000010061 -0.000003103 15 6 0.000011799 -0.000010059 -0.000003111 16 1 0.000003872 -0.000004645 0.000019027 17 1 0.000017224 -0.000004651 -0.000012615 18 1 0.000017218 0.000004647 -0.000012620 19 1 0.000003880 0.000004648 0.000019021 20 1 -0.000001383 -0.000002586 0.000001758 21 1 0.000002311 0.000000154 0.000003554 22 1 0.000002309 -0.000000156 0.000003554 23 1 -0.000001383 0.000002586 0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056468 RMS 0.000023694 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 = 0.000000018 at pt 228 Maximum DWI gradient std dev = 0.125299415 at pt 616 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 6.45051 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000293 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929190 -0.703381 1.421586 2 6 0 -0.929190 0.703381 1.421587 3 6 0 -1.398048 1.361207 0.298847 4 6 0 -1.398048 -1.361207 0.298846 5 1 0 -0.419593 -1.251681 2.228764 6 1 0 -0.419593 1.251680 2.228766 7 6 0 1.386190 1.139608 -0.254367 8 6 0 0.207417 0.697842 -1.049804 9 6 0 0.207416 -0.697841 -1.049804 10 6 0 1.386189 -1.139608 -0.254367 11 8 0 2.073731 0.000000 0.208516 12 8 0 1.867216 -2.219818 0.046631 13 8 0 1.867217 2.219817 0.046631 14 6 0 -2.483141 0.761419 -0.527170 15 6 0 -2.483141 -0.761419 -0.527170 16 1 0 -2.430312 1.145000 -1.580485 17 1 0 -3.460684 1.128265 -0.103911 18 1 0 -3.460683 -1.128265 -0.103911 19 1 0 -2.430312 -1.144999 -1.580485 20 1 0 -1.238598 2.445540 0.181762 21 1 0 -0.239151 -1.355161 -1.800290 22 1 0 -0.239151 1.355163 -1.800289 23 1 0 -1.238598 -2.445539 0.181760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406761 0.000000 3 C 2.396433 1.383151 0.000000 4 C 1.383151 2.396434 2.722414 0.000000 5 H 1.100845 2.175659 3.392512 2.166553 0.000000 6 H 2.175659 1.100845 2.166554 3.392513 2.503361 7 C 3.400943 2.891384 2.847303 3.783134 3.891665 8 C 3.059913 2.720235 2.199188 2.938717 3.865590 9 C 2.720233 3.059913 2.938716 2.199187 3.383620 10 C 2.891383 3.400942 3.783133 2.847302 3.072353 11 O 3.314184 3.314184 3.730186 3.730186 3.444528 12 O 3.465540 4.272643 4.852762 3.385671 3.305826 13 O 4.272643 3.465541 3.385672 4.852762 4.694944 14 C 2.891029 2.493147 1.489791 2.522949 3.988230 15 C 2.493147 2.891030 2.522949 1.489791 3.477608 16 H 3.831750 3.385385 2.155041 3.298262 4.929244 17 H 3.477144 2.985989 2.114461 3.257937 4.511513 18 H 2.985988 3.477143 3.257937 2.114460 3.834688 19 H 3.385384 3.831750 3.298262 2.155041 4.308683 20 H 3.398323 2.160560 1.102230 3.811884 4.304699 21 H 3.358787 3.885130 3.623268 2.397801 4.034420 22 H 3.885129 3.358788 2.397801 3.623269 4.802235 23 H 2.160560 3.398323 3.811883 1.102230 2.507248 6 7 8 9 10 6 H 0.000000 7 C 3.072355 0.000000 8 C 3.383622 1.489088 0.000000 9 C 3.865591 2.323456 1.395684 0.000000 10 C 3.891665 2.279216 2.323456 1.489088 0.000000 11 O 3.444528 1.409141 2.356582 2.356582 1.409142 12 O 4.694945 3.407012 3.531266 2.504699 1.220180 13 O 3.305828 1.220179 2.504698 3.531266 3.407011 14 C 3.477610 3.897329 2.741586 3.105107 4.319727 15 C 3.988230 4.319728 3.105108 2.741585 3.897328 16 H 4.308685 4.040335 2.727488 3.261181 4.641520 17 H 3.834690 4.849222 3.812472 4.205275 5.353323 18 H 4.511513 5.353323 4.205275 3.812470 4.849220 19 H 4.929245 4.641520 3.261181 2.727487 4.040334 20 H 2.507249 2.963981 2.581117 3.672678 4.464640 21 H 4.802236 3.354920 2.231026 1.093033 2.253457 22 H 4.034421 2.253458 1.093033 2.231026 3.354920 23 H 4.304699 4.464639 3.672677 2.581115 2.963979 11 12 13 14 15 11 O 0.000000 12 O 2.235273 0.000000 13 O 2.235272 4.439635 0.000000 14 C 4.678256 5.304963 4.624045 0.000000 15 C 4.678256 4.624044 5.304963 1.522838 0.000000 16 H 4.979754 5.695459 4.719268 1.122229 2.178692 17 H 5.656884 6.294350 5.440650 1.126638 2.169250 18 H 5.656883 5.440649 6.294349 2.169249 1.126637 19 H 4.979754 4.719268 5.695459 2.178691 1.122229 20 H 4.117391 5.606238 3.116937 2.210823 3.512273 21 H 3.349804 2.931813 4.541847 3.337101 2.647425 22 H 3.349804 4.541848 2.931813 2.647425 3.337101 23 H 4.117390 3.116936 5.606237 3.512272 2.210821 16 17 18 19 20 16 H 0.000000 17 H 1.800616 0.000000 18 H 2.899943 2.256531 0.000000 19 H 2.290000 2.899943 1.800615 0.000000 20 H 2.493411 2.598940 4.217980 4.173449 0.000000 21 H 3.331713 4.407197 3.647938 2.212164 4.401449 22 H 2.212164 3.647938 4.407197 3.331713 2.473124 23 H 4.173448 4.217980 2.598938 2.493410 4.891080 21 22 23 21 H 0.000000 22 H 2.710325 0.000000 23 H 2.473123 4.401449 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2556656 0.8559379 0.6498388 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4174552685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= 0.005952 0.000000 -0.004590 Rot= 0.999999 0.000000 -0.001512 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.522428656325E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.71D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.47D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.31D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.28D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=4.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290307 -0.001939403 -0.000944523 2 6 -0.000290372 0.001939250 -0.000944749 3 6 -0.006269346 0.002245255 0.005899267 4 6 -0.006269149 -0.002244659 0.005899466 5 1 0.000409882 0.000146423 -0.000277583 6 1 0.000409775 -0.000146476 -0.000277765 7 6 0.000860731 0.000023178 0.000136680 8 6 0.005576273 -0.001767352 -0.006384956 9 6 0.005576835 0.001767390 -0.006384822 10 6 0.000861574 -0.000024442 0.000137153 11 8 0.000596196 -0.000000488 0.001057831 12 8 -0.000239810 -0.000123815 0.000113212 13 8 -0.000239004 0.000125657 0.000113692 14 6 0.000180256 0.000006401 0.000149303 15 6 0.000180345 -0.000005894 0.000148942 16 1 0.000210345 0.000025991 0.000050219 17 1 -0.000111428 -0.000073561 -0.000228106 18 1 -0.000111925 0.000073410 -0.000227935 19 1 0.000210312 -0.000026129 0.000049972 20 1 -0.000234434 0.000035915 0.000138330 21 1 -0.000391283 0.000031541 0.000818957 22 1 -0.000391156 -0.000031673 0.000819059 23 1 -0.000234310 -0.000036518 0.000138356 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384956 RMS 0.002165570 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 = 0.000011918 at pt 1 Maximum DWI gradient std dev = 0.031159577 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 0.25881 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929984 -0.707640 1.419135 2 6 0 -0.929985 0.707640 1.419135 3 6 0 -1.411123 1.365607 0.311747 4 6 0 -1.411123 -1.365607 0.311746 5 1 0 -0.408521 -1.249099 2.223360 6 1 0 -0.408522 1.249099 2.223361 7 6 0 1.387989 1.139532 -0.254346 8 6 0 0.219593 0.692782 -1.062662 9 6 0 0.219593 -0.692781 -1.062662 10 6 0 1.387989 -1.139533 -0.254346 11 8 0 2.074664 0.000000 0.210284 12 8 0 1.866898 -2.220122 0.046900 13 8 0 1.866899 2.220122 0.046900 14 6 0 -2.482900 0.761385 -0.526870 15 6 0 -2.482900 -0.761384 -0.526870 16 1 0 -2.425053 1.145473 -1.579584 17 1 0 -3.464074 1.126728 -0.109640 18 1 0 -3.464074 -1.126728 -0.109640 19 1 0 -2.425053 -1.145472 -1.579584 20 1 0 -1.244871 2.447660 0.185440 21 1 0 -0.252303 -1.360568 -1.787159 22 1 0 -0.252302 1.360569 -1.787159 23 1 0 -1.244871 -2.447660 0.185439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415280 0.000000 3 C 2.399199 1.375036 0.000000 4 C 1.375036 2.399199 2.731214 0.000000 5 H 1.100854 2.178883 3.390600 2.161725 0.000000 6 H 2.178883 1.100854 2.161725 3.390600 2.498198 7 C 3.403761 2.891379 2.864717 3.798844 3.882272 8 C 3.072788 2.735154 2.236276 2.963983 3.868252 9 C 2.735154 3.072788 2.963983 2.236275 3.391454 10 C 2.891378 3.403760 3.798844 2.864716 3.062430 11 O 3.315115 3.315116 3.745116 3.745116 3.432045 12 O 3.463118 4.275205 4.865493 3.397906 3.295057 13 O 4.275205 3.463119 3.397907 4.865494 4.685084 14 C 2.890764 2.490255 1.488982 2.525089 3.988591 15 C 2.490255 2.890764 2.525089 1.488982 3.479178 16 H 3.829043 3.379237 2.157230 3.303135 4.925724 17 H 3.481906 2.989046 2.109321 3.256364 4.519275 18 H 2.989046 3.481906 3.256364 2.109321 3.846331 19 H 3.379237 3.829043 3.303136 2.157230 4.305755 20 H 3.402510 2.156114 1.102013 3.818979 4.303328 21 H 3.341540 3.875185 3.630469 2.397560 4.015108 22 H 3.875185 3.341540 2.397561 3.630469 4.787383 23 H 2.156114 3.402510 3.818979 1.102013 2.507818 6 7 8 9 10 6 H 0.000000 7 C 3.062432 0.000000 8 C 3.391455 1.489332 0.000000 9 C 3.868252 2.318598 1.385562 0.000000 10 C 3.882273 2.279065 2.318598 1.489333 0.000000 11 O 3.432046 1.409233 2.354066 2.354066 1.409233 12 O 4.685084 3.406961 3.525585 2.505497 1.219745 13 O 3.295058 1.219745 2.505497 3.525585 3.406961 14 C 3.479178 3.898852 2.755948 3.115307 4.321057 15 C 3.988591 4.321058 3.115308 2.755947 3.898852 16 H 4.305755 4.036778 2.732451 3.261983 4.638619 17 H 3.846332 4.854237 3.829616 4.217613 5.357181 18 H 4.519275 5.357181 4.217614 3.829616 4.854237 19 H 4.925724 4.638620 3.261984 2.732451 4.036778 20 H 2.507818 2.972636 2.604230 3.683040 4.471388 21 H 4.787383 3.360145 2.227965 1.092484 2.255865 22 H 4.015109 2.255865 1.092484 2.227965 3.360146 23 H 4.303328 4.471388 3.683040 2.604229 2.972634 11 12 13 14 15 11 O 0.000000 12 O 2.235800 0.000000 13 O 2.235800 4.440244 0.000000 14 C 4.679155 5.304652 4.623622 0.000000 15 C 4.679155 4.623621 5.304653 1.522769 0.000000 16 H 4.976262 5.691531 4.713934 1.122086 2.178912 17 H 5.661227 6.296441 5.444198 1.127057 2.168352 18 H 5.661227 5.444197 6.296442 2.168352 1.127057 19 H 4.976263 4.713934 5.691532 2.178912 1.122086 20 H 4.124436 5.611639 3.123153 2.209893 3.512559 21 H 3.354951 2.931488 4.547101 3.326646 2.631143 22 H 3.354952 4.547102 2.931487 2.631144 3.326647 23 H 4.124435 3.123151 5.611639 3.512559 2.209893 16 17 18 19 20 16 H 0.000000 17 H 1.800180 0.000000 18 H 2.898826 2.253456 0.000000 19 H 2.290945 2.898826 1.800180 0.000000 20 H 2.490749 2.599383 4.217604 4.173576 0.000000 21 H 3.323277 4.395018 3.631009 2.193217 4.402152 22 H 2.193217 3.631009 4.395019 3.323278 2.461322 23 H 4.173576 4.217604 2.599384 2.490749 4.895320 21 22 23 21 H 0.000000 22 H 2.721137 0.000000 23 H 2.461322 4.402152 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2530533 0.8534614 0.6485529 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1591583675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000128 0.000000 0.000119 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.540860785023E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.22D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374543 -0.002570690 -0.001322099 2 6 -0.000374563 0.002570650 -0.001322167 3 6 -0.010120030 0.003587290 0.009267876 4 6 -0.010120038 -0.003587293 0.009267916 5 1 0.000671314 0.000197009 -0.000392092 6 1 0.000671315 -0.000197008 -0.000392098 7 6 0.001591240 -0.000073863 -0.000108575 8 6 0.009027728 -0.002641462 -0.010077924 9 6 0.009027768 0.002641411 -0.010077980 10 6 0.001591248 0.000073910 -0.000108621 11 8 0.000985674 -0.000000006 0.001962366 12 8 -0.000367530 -0.000315214 0.000314612 13 8 -0.000367503 0.000315222 0.000314623 14 6 0.000042560 0.000009363 0.000352612 15 6 0.000042566 -0.000009337 0.000352622 16 1 0.000374297 0.000030626 0.000081041 17 1 -0.000230790 -0.000117759 -0.000418931 18 1 -0.000230789 0.000117766 -0.000418932 19 1 0.000374297 -0.000030622 0.000081041 20 1 -0.000491673 0.000150607 0.000303885 21 1 -0.000615429 -0.000104133 0.001018476 22 1 -0.000615442 0.000104137 0.001018461 23 1 -0.000491676 -0.000150606 0.000303888 ------------------------------------------------------------------- Cartesian Forces: Max 0.010120038 RMS 0.003438714 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 = 0.000012862 at pt 19 Maximum DWI gradient std dev = 0.023154484 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.51752 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930537 -0.711168 1.417224 2 6 0 -0.930537 0.711168 1.417225 3 6 0 -1.424577 1.370235 0.324281 4 6 0 -1.424577 -1.370235 0.324280 5 1 0 -0.397546 -1.246565 2.217961 6 1 0 -0.397546 1.246564 2.217962 7 6 0 1.390299 1.139385 -0.254740 8 6 0 0.231848 0.688782 -1.075869 9 6 0 0.231848 -0.688781 -1.075869 10 6 0 1.390298 -1.139385 -0.254740 11 8 0 2.075651 0.000000 0.212396 12 8 0 1.866542 -2.220493 0.047296 13 8 0 1.866544 2.220492 0.047296 14 6 0 -2.483043 0.761378 -0.526343 15 6 0 -2.483043 -0.761378 -0.526344 16 1 0 -2.418865 1.145808 -1.578483 17 1 0 -3.468415 1.125025 -0.116644 18 1 0 -3.468415 -1.125024 -0.116644 19 1 0 -2.418866 -1.145807 -1.578483 20 1 0 -1.253713 2.450569 0.191062 21 1 0 -0.263398 -1.365474 -1.775354 22 1 0 -0.263398 1.365476 -1.775353 23 1 0 -1.253713 -2.450569 0.191061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422336 0.000000 3 C 2.402258 1.368566 0.000000 4 C 1.368566 2.402258 2.740470 0.000000 5 H 1.100867 2.181278 3.389463 2.157803 0.000000 6 H 2.181279 1.100867 2.157803 3.389463 2.493129 7 C 3.406800 2.892251 2.883069 3.815361 3.873422 8 C 3.086505 2.750847 2.273444 2.990604 3.871824 9 C 2.750846 3.086505 2.990604 2.273443 3.399496 10 C 2.892250 3.406800 3.815361 2.883068 3.053215 11 O 3.315800 3.315801 3.760540 3.760539 3.419490 12 O 3.460984 4.277264 4.878680 3.410444 3.284268 13 O 4.277265 3.460986 3.410445 4.878680 4.675294 14 C 2.890696 2.488022 1.488160 2.527387 3.989027 15 C 2.488022 2.890697 2.527387 1.488160 3.480792 16 H 3.825930 3.373173 2.158584 3.307505 4.921602 17 H 3.487863 2.994137 2.105188 3.255458 4.528251 18 H 2.994137 3.487863 3.255458 2.105188 3.859455 19 H 3.373173 3.825931 3.307505 2.158584 4.302194 20 H 3.406538 2.152542 1.101846 3.826942 4.302342 21 H 3.326522 3.866533 3.638806 2.399338 3.997336 22 H 3.866533 3.326522 2.399338 3.638806 4.773605 23 H 2.152542 3.406538 3.826942 1.101846 2.508181 6 7 8 9 10 6 H 0.000000 7 C 3.053217 0.000000 8 C 3.399497 1.489732 0.000000 9 C 3.871824 2.314833 1.377562 0.000000 10 C 3.873422 2.278770 2.314833 1.489732 0.000000 11 O 3.419491 1.409298 2.352372 2.352372 1.409298 12 O 4.675294 3.406877 3.521023 2.505966 1.219356 13 O 3.284270 1.219356 2.505966 3.521023 3.406877 14 C 3.480792 3.901209 2.770900 3.126591 4.323128 15 C 3.989028 4.323129 3.126592 2.770900 3.901209 16 H 4.302194 4.032625 2.736380 3.262609 4.635097 17 H 3.859455 4.860697 3.847385 4.231070 5.362249 18 H 4.528251 5.362250 4.231070 3.847385 4.860696 19 H 4.921602 4.635098 3.262610 2.736380 4.032625 20 H 2.508181 2.984752 2.629811 3.696962 4.480771 21 H 4.773606 3.364714 2.225874 1.091999 2.257896 22 H 3.997337 2.257896 1.091999 2.225874 3.364714 23 H 4.302342 4.480771 3.696962 2.629810 2.984751 11 12 13 14 15 11 O 0.000000 12 O 2.236419 0.000000 13 O 2.236419 4.440985 0.000000 14 C 4.680505 5.304669 4.623525 0.000000 15 C 4.680505 4.623524 5.304669 1.522755 0.000000 16 H 4.972001 5.686814 4.707742 1.122008 2.179099 17 H 5.666623 6.299296 5.448735 1.127409 2.167331 18 H 5.666623 5.448734 6.299297 2.167331 1.127409 19 H 4.972001 4.707741 5.686815 2.179099 1.122008 20 H 4.134055 5.619207 3.132029 2.208912 3.513193 21 H 3.359586 2.930829 4.551688 3.318185 2.617591 22 H 3.359586 4.551688 2.930828 2.617592 3.318186 23 H 4.134054 3.132028 5.619207 3.513193 2.208912 16 17 18 19 20 16 H 0.000000 17 H 1.799711 0.000000 18 H 2.897449 2.250049 0.000000 19 H 2.291615 2.897448 1.799711 0.000000 20 H 2.488226 2.599357 4.217162 4.174062 0.000000 21 H 3.315318 4.384751 3.616804 2.175558 4.405645 22 H 2.175558 3.616804 4.384751 3.315319 2.454576 23 H 4.174062 4.217163 2.599357 2.488226 4.901139 21 22 23 21 H 0.000000 22 H 2.730950 0.000000 23 H 2.454575 4.405645 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2501013 0.8507044 0.6471315 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8552311505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000141 0.000000 0.000113 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.565010053544E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.67D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.96D-08 Max=2.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.36D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262537 -0.002438261 -0.001190575 2 6 -0.000262537 0.002438233 -0.001190615 3 6 -0.011925969 0.004200625 0.010488732 4 6 -0.011925973 -0.004200635 0.010488766 5 1 0.000767054 0.000207060 -0.000432590 6 1 0.000767054 -0.000207059 -0.000432596 7 6 0.002296024 -0.000169324 -0.000575418 8 6 0.010515432 -0.002391543 -0.011789255 9 6 0.010515472 0.002391524 -0.011789290 10 6 0.002296042 0.000169339 -0.000575449 11 8 0.001178656 -0.000000001 0.002694564 12 8 -0.000450056 -0.000463686 0.000544022 13 8 -0.000450036 0.000463704 0.000544033 14 6 -0.000347695 0.000027502 0.000608316 15 6 -0.000347692 -0.000027476 0.000608325 16 1 0.000498202 0.000018780 0.000107709 17 1 -0.000338248 -0.000140761 -0.000579518 18 1 -0.000338248 0.000140765 -0.000579518 19 1 0.000498203 -0.000018779 0.000107711 20 1 -0.000771357 0.000249464 0.000504141 21 1 -0.000570217 -0.000146813 0.000967180 22 1 -0.000570215 0.000146808 0.000967178 23 1 -0.000771359 -0.000249465 0.000504144 ------------------------------------------------------------------- Cartesian Forces: Max 0.011925973 RMS 0.003983678 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 = 0.000009574 at pt 45 Maximum DWI gradient std dev = 0.014325881 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 0.77624 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930849 -0.713985 1.415796 2 6 0 -0.930849 0.713985 1.415797 3 6 0 -1.438292 1.374923 0.336431 4 6 0 -1.438292 -1.374923 0.336430 5 1 0 -0.386898 -1.244176 2.212651 6 1 0 -0.386898 1.244176 2.212652 7 6 0 1.393203 1.139165 -0.255691 8 6 0 0.244115 0.685772 -1.089285 9 6 0 0.244114 -0.685771 -1.089285 10 6 0 1.393203 -1.139165 -0.255692 11 8 0 2.076663 0.000000 0.214898 12 8 0 1.866156 -2.220931 0.047856 13 8 0 1.866157 2.220930 0.047856 14 6 0 -2.483690 0.761393 -0.525557 15 6 0 -2.483690 -0.761393 -0.525557 16 1 0 -2.411698 1.145920 -1.577150 17 1 0 -3.473776 1.123291 -0.125018 18 1 0 -3.473776 -1.123291 -0.125018 19 1 0 -2.411698 -1.145920 -1.577151 20 1 0 -1.265586 2.454304 0.198983 21 1 0 -0.271803 -1.369802 -1.765611 22 1 0 -0.271803 1.369803 -1.765611 23 1 0 -1.265586 -2.454304 0.198982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427970 0.000000 3 C 2.405424 1.363587 0.000000 4 C 1.363587 2.405425 2.749846 0.000000 5 H 1.100892 2.182946 3.388999 2.154699 0.000000 6 H 2.182946 1.100892 2.154699 3.388999 2.488352 7 C 3.410169 2.894109 2.902336 3.832572 3.865461 8 C 3.100853 2.767087 2.310430 3.018215 3.876294 9 C 2.767086 3.100853 3.018214 2.310429 3.407752 10 C 2.894108 3.410169 3.832572 2.902335 3.045078 11 O 3.316181 3.316181 3.776254 3.776253 3.407069 12 O 3.459101 4.278811 4.892118 3.423212 3.273628 13 O 4.278812 3.459102 3.423213 4.892118 4.665786 14 C 2.890832 2.486447 1.487380 2.529768 3.989565 15 C 2.486447 2.890832 2.529768 1.487380 3.482442 16 H 3.822289 3.367078 2.159109 3.311187 4.916805 17 H 3.495164 3.001353 2.102248 3.255334 4.538547 18 H 3.001353 3.495164 3.255334 2.102248 3.874032 19 H 3.367078 3.822289 3.311187 2.159109 4.297914 20 H 3.410387 2.149743 1.101718 3.835583 4.301826 21 H 3.314482 3.859775 3.648670 2.404017 3.981909 22 H 3.859775 3.314482 2.404018 3.648670 4.761586 23 H 2.149743 3.410387 3.835583 1.101718 2.508259 6 7 8 9 10 6 H 0.000000 7 C 3.045079 0.000000 8 C 3.407753 1.490251 0.000000 9 C 3.876295 2.312071 1.371543 0.000000 10 C 3.865461 2.278329 2.312072 1.490251 0.000000 11 O 3.407070 1.409350 2.351469 2.351469 1.409350 12 O 4.665786 3.406767 3.517531 2.506157 1.219033 13 O 3.273630 1.219033 2.506157 3.517531 3.406767 14 C 3.482442 3.904592 2.786472 3.138947 4.326112 15 C 3.989565 4.326112 3.138948 2.786472 3.904591 16 H 4.297914 4.027849 2.739177 3.262889 4.630889 17 H 3.874032 4.868759 3.865740 4.245612 5.368730 18 H 4.538547 5.368730 4.245613 3.865739 4.868758 19 H 4.916805 4.630890 3.262890 2.739177 4.027849 20 H 2.508259 3.000913 2.658296 3.714687 4.493206 21 H 4.761586 3.368533 2.224629 1.091552 2.259490 22 H 3.981909 2.259490 1.091552 2.224629 3.368534 23 H 4.301826 4.493206 3.714687 2.658295 3.000912 11 12 13 14 15 11 O 0.000000 12 O 2.237129 0.000000 13 O 2.237129 4.441861 0.000000 14 C 4.682393 5.305112 4.623875 0.000000 15 C 4.682393 4.623874 5.305113 1.522786 0.000000 16 H 4.966885 5.681228 4.700673 1.122004 2.179191 17 H 5.673155 6.303060 5.454317 1.127684 2.166272 18 H 5.673155 5.454316 6.303061 2.166272 1.127684 19 H 4.966885 4.700673 5.681229 2.179191 1.122004 20 H 4.146624 5.629251 3.144061 2.207868 3.514177 21 H 3.363639 2.929838 4.555534 3.312426 2.607746 22 H 3.363639 4.555534 2.929838 2.607746 3.312427 23 H 4.146623 3.144059 5.629251 3.514177 2.207868 16 17 18 19 20 16 H 0.000000 17 H 1.799225 0.000000 18 H 2.895862 2.246582 0.000000 19 H 2.291840 2.895862 1.799225 0.000000 20 H 2.485979 2.598591 4.216665 4.174905 0.000000 21 H 3.308099 4.377178 3.606236 2.159812 4.412598 22 H 2.159812 3.606237 4.377178 3.308100 2.454257 23 H 4.174905 4.216665 2.598591 2.485979 4.908608 21 22 23 21 H 0.000000 22 H 2.739605 0.000000 23 H 2.454257 4.412598 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2468678 0.8476588 0.6455756 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5057163171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000155 0.000000 0.000102 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.591053268442E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.02D-08 NDo= 72 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 -0.000099737 -0.001967517 -0.000907194 2 6 -0.000099735 0.001967500 -0.000907223 3 6 -0.012291685 0.004192883 0.010424555 4 6 -0.012291695 -0.004192895 0.010424582 5 1 0.000751251 0.000191008 -0.000423415 6 1 0.000751252 -0.000191007 -0.000423419 7 6 0.002871170 -0.000235808 -0.001131135 8 6 0.010736852 -0.001797074 -0.012064528 9 6 0.010736878 0.001797061 -0.012064558 10 6 0.002871190 0.000235818 -0.001131160 11 8 0.001200354 0.000000003 0.003198675 12 8 -0.000482165 -0.000549636 0.000762953 13 8 -0.000482150 0.000549645 0.000762960 14 6 -0.000841581 0.000043982 0.000844724 15 6 -0.000841575 -0.000043964 0.000844736 16 1 0.000574945 -0.000002447 0.000130609 17 1 -0.000411854 -0.000138913 -0.000689569 18 1 -0.000411854 0.000138916 -0.000689568 19 1 0.000574946 0.000002448 0.000130610 20 1 -0.001013292 0.000319398 0.000687042 21 1 -0.000394109 -0.000146428 0.000766640 22 1 -0.000394110 0.000146426 0.000766640 23 1 -0.001013294 -0.000319398 0.000687043 ------------------------------------------------------------------- Cartesian Forces: Max 0.012291695 RMS 0.004058334 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 = 0.000006059 at pt 45 Maximum DWI gradient std dev = 0.010469649 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.03496 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930958 -0.716181 1.414738 2 6 0 -0.930958 0.716181 1.414739 3 6 0 -1.452122 1.379464 0.348200 4 6 0 -1.452122 -1.379464 0.348199 5 1 0 -0.376831 -1.242010 2.207516 6 1 0 -0.376832 1.242010 2.207517 7 6 0 1.396728 1.138889 -0.257277 8 6 0 0.256341 0.683556 -1.102731 9 6 0 0.256341 -0.683555 -1.102731 10 6 0 1.396727 -1.138889 -0.257277 11 8 0 2.077662 0.000000 0.217773 12 8 0 1.865754 -2.221420 0.048595 13 8 0 1.865756 2.221419 0.048595 14 6 0 -2.484909 0.761420 -0.524506 15 6 0 -2.484910 -0.761420 -0.524507 16 1 0 -2.403648 1.145757 -1.575562 17 1 0 -3.480046 1.121708 -0.134634 18 1 0 -3.480046 -1.121708 -0.134634 19 1 0 -2.403648 -1.145757 -1.575562 20 1 0 -1.280548 2.458745 0.209256 21 1 0 -0.277296 -1.373523 -1.758324 22 1 0 -0.277296 1.373524 -1.758323 23 1 0 -1.280547 -2.458745 0.209255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432362 0.000000 3 C 2.408495 1.359802 0.000000 4 C 1.359802 2.408495 2.758928 0.000000 5 H 1.100931 2.184048 3.389017 2.152255 0.000000 6 H 2.184048 1.100931 2.152255 3.389017 2.484020 7 C 3.413948 2.896971 2.922401 3.850279 3.858678 8 C 3.115541 2.783594 2.346984 3.046325 3.881552 9 C 2.783594 3.115541 3.046325 2.346983 3.416213 10 C 2.896970 3.413948 3.850278 2.922400 3.038314 11 O 3.316238 3.316238 3.792006 3.792005 3.395026 12 O 3.457411 4.279889 4.905551 3.436125 3.263338 13 O 4.279889 3.457412 3.436127 4.905552 4.656767 14 C 2.891149 2.485454 1.486689 2.532123 3.990197 15 C 2.485454 2.891149 2.532124 1.486689 3.484094 16 H 3.818052 3.360840 2.158907 3.314061 4.911323 17 H 3.503747 3.010458 2.100486 3.255989 4.550030 18 H 3.010458 3.503747 3.255989 2.100486 3.889740 19 H 3.360840 3.818053 3.314061 2.158907 4.292893 20 H 3.414024 2.147541 1.101631 3.844554 4.301783 21 H 3.305707 3.855187 3.660136 2.411989 3.969268 22 H 3.855187 3.305707 2.411989 3.660136 4.751716 23 H 2.147541 3.414024 3.844554 1.101631 2.508026 6 7 8 9 10 6 H 0.000000 7 C 3.038315 0.000000 8 C 3.416214 1.490839 0.000000 9 C 3.881552 2.310103 1.367112 0.000000 10 C 3.858678 2.277777 2.310103 1.490839 0.000000 11 O 3.395027 1.409401 2.351210 2.351210 1.409401 12 O 4.656767 3.406643 3.514918 2.506150 1.218777 13 O 3.263340 1.218777 2.506150 3.514918 3.406643 14 C 3.484094 3.909092 2.802652 3.152261 4.330091 15 C 3.990197 4.330091 3.152262 2.802652 3.909092 16 H 4.292893 4.022534 2.740938 3.262743 4.626049 17 H 3.889740 4.878346 3.884556 4.261077 5.376640 18 H 4.550029 5.376640 4.261077 3.884556 4.878345 19 H 4.911323 4.626050 3.262744 2.740938 4.022533 20 H 2.508026 3.021172 2.689727 3.735959 4.508705 21 H 4.751717 3.371604 2.223993 1.091158 2.260653 22 H 3.969268 2.260652 1.091158 2.223993 3.371604 23 H 4.301783 4.508705 3.735959 2.689727 3.021171 11 12 13 14 15 11 O 0.000000 12 O 2.237908 0.000000 13 O 2.237908 4.442839 0.000000 14 C 4.684847 5.306039 4.624752 0.000000 15 C 4.684847 4.624751 5.306040 1.522840 0.000000 16 H 4.960942 5.674818 4.692839 1.122068 2.179138 17 H 5.680716 6.307746 5.460818 1.127877 2.165287 18 H 5.680716 5.460817 6.307747 2.165287 1.127877 19 H 4.960942 4.692839 5.674819 2.179138 1.122068 20 H 4.162100 5.641717 3.159329 2.206764 3.515446 21 H 3.367098 2.928575 4.558644 3.309659 2.602024 22 H 3.367098 4.558645 2.928575 2.602025 3.309660 23 H 4.162099 3.159328 5.641717 3.515445 2.206764 16 17 18 19 20 16 H 0.000000 17 H 1.798746 0.000000 18 H 2.894185 2.243416 0.000000 19 H 2.291514 2.894185 1.798746 0.000000 20 H 2.484123 2.596868 4.216124 4.176046 0.000000 21 H 3.301749 4.372660 3.599637 2.146311 4.423140 22 H 2.146311 3.599637 4.372661 3.301750 2.460810 23 H 4.176046 4.216124 2.596868 2.484123 4.917490 21 22 23 21 H 0.000000 22 H 2.747047 0.000000 23 H 2.460810 4.423140 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2434582 0.8443476 0.6439020 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1175082021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000172 0.000000 0.000088 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.616746548148E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.90D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=8.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-08 NDo= 72 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 0.000036253 -0.001460249 -0.000654462 2 6 0.000036257 0.001460237 -0.000654482 3 6 -0.011809727 0.003783693 0.009723672 4 6 -0.011809736 -0.003783705 0.009723694 5 1 0.000671362 0.000161097 -0.000385870 6 1 0.000671363 -0.000161096 -0.000385873 7 6 0.003270689 -0.000263056 -0.001636911 8 6 0.010272707 -0.001242376 -0.011482034 9 6 0.010272728 0.001242368 -0.011482054 10 6 0.003270704 0.000263062 -0.001636934 11 8 0.001108713 0.000000005 0.003453873 12 8 -0.000463576 -0.000570830 0.000938357 13 8 -0.000463566 0.000570837 0.000938364 14 6 -0.001317598 0.000049644 0.001022046 15 6 -0.001317593 -0.000049631 0.001022057 16 1 0.000605128 -0.000025745 0.000149605 17 1 -0.000445639 -0.000117025 -0.000742404 18 1 -0.000445640 0.000117028 -0.000742404 19 1 0.000605129 0.000025746 0.000149606 20 1 -0.001185005 0.000349237 0.000821720 21 1 -0.000188973 -0.000126230 0.000519357 22 1 -0.000188973 0.000126229 0.000519357 23 1 -0.001185006 -0.000349238 0.000821720 ------------------------------------------------------------------- Cartesian Forces: Max 0.011809736 RMS 0.003876120 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 = 0.000003425 at pt 34 Maximum DWI gradient std dev = 0.008114221 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 1.29368 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930914 -0.717875 1.413936 2 6 0 -0.930914 0.717874 1.413936 3 6 0 -1.465956 1.383681 0.359601 4 6 0 -1.465956 -1.383681 0.359600 5 1 0 -0.367579 -1.240130 2.202641 6 1 0 -0.367580 1.240129 2.202642 7 6 0 1.400851 1.138581 -0.259500 8 6 0 0.268508 0.681924 -1.116053 9 6 0 0.268508 -0.681923 -1.116053 10 6 0 1.400851 -1.138581 -0.259500 11 8 0 2.078617 0.000000 0.220956 12 8 0 1.865367 -2.221937 0.049514 13 8 0 1.865369 2.221936 0.049514 14 6 0 -2.486732 0.761446 -0.523207 15 6 0 -2.486733 -0.761446 -0.523207 16 1 0 -2.394925 1.145304 -1.573696 17 1 0 -3.487033 1.120440 -0.145216 18 1 0 -3.487033 -1.120439 -0.145216 19 1 0 -2.394925 -1.145304 -1.573696 20 1 0 -1.298381 2.463676 0.221703 21 1 0 -0.279963 -1.376632 -1.753594 22 1 0 -0.279962 1.376633 -1.753593 23 1 0 -1.298380 -2.463676 0.221702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435749 0.000000 3 C 2.411313 1.356905 0.000000 4 C 1.356905 2.411313 2.767363 0.000000 5 H 1.100978 2.184762 3.389338 2.150311 0.000000 6 H 2.184762 1.100978 2.150311 3.389338 2.480260 7 C 3.418178 2.900778 2.943118 3.868291 3.853278 8 C 3.130318 2.800134 2.382936 3.074515 3.887497 9 C 2.800134 3.130318 3.074515 2.382935 3.424899 10 C 2.900777 3.418178 3.868290 2.943117 3.033117 11 O 3.315995 3.315995 3.807597 3.807597 3.383618 12 O 3.455870 4.280576 4.918775 3.449136 3.253606 13 O 4.280576 3.455872 3.449137 4.918776 4.648432 14 C 2.891623 2.484953 1.486106 2.534345 3.990910 15 C 2.484953 2.891623 2.534345 1.486106 3.485713 16 H 3.813228 3.354395 2.158111 3.316080 4.905216 17 H 3.513417 3.021052 2.099736 3.257332 4.562424 18 H 3.021052 3.513417 3.257332 2.099736 3.906117 19 H 3.354395 3.813228 3.316080 2.158111 4.287172 20 H 3.417413 2.145757 1.101583 3.853473 4.302172 21 H 3.300143 3.852784 3.673078 2.423266 3.959559 22 H 3.852784 3.300143 2.423266 3.673078 4.744146 23 H 2.145757 3.417413 3.853473 1.101583 2.507503 6 7 8 9 10 6 H 0.000000 7 C 3.033118 0.000000 8 C 3.424900 1.491449 0.000000 9 C 3.887497 2.308705 1.363847 0.000000 10 C 3.853278 2.277161 2.308705 1.491449 0.000000 11 O 3.383619 1.409458 2.351406 2.351406 1.409458 12 O 4.648432 3.406514 3.512963 2.506022 1.218575 13 O 3.253608 1.218575 2.506022 3.512963 3.406514 14 C 3.485713 3.914726 2.819422 3.166407 4.335083 15 C 3.990910 4.335084 3.166407 2.819422 3.914726 16 H 4.287172 4.016849 2.741903 3.262219 4.620731 17 H 3.906117 4.889254 3.903705 4.277280 5.385874 18 H 4.562424 5.385875 4.277281 3.903705 4.889254 19 H 4.905217 4.620732 3.262219 2.741904 4.016849 20 H 2.507503 3.045208 2.723853 3.760256 4.526992 21 H 4.744146 3.373981 2.223720 1.090825 2.261442 22 H 3.959559 2.261442 1.090825 2.223720 3.373981 23 H 4.302172 4.526992 3.760256 2.723852 3.045206 11 12 13 14 15 11 O 0.000000 12 O 2.238720 0.000000 13 O 2.238720 4.443873 0.000000 14 C 4.687856 5.307481 4.626211 0.000000 15 C 4.687856 4.626210 5.307482 1.522892 0.000000 16 H 4.954299 5.667734 4.684447 1.122186 2.178910 17 H 5.689107 6.313287 5.468036 1.127987 2.164480 18 H 5.689106 5.468035 6.313288 2.164480 1.127987 19 H 4.954299 4.684447 5.667735 2.178910 1.122186 20 H 4.180169 5.656317 3.177640 2.205597 3.516885 21 H 3.369995 2.927145 4.561068 3.309843 2.600411 22 H 3.369995 4.561068 2.927145 2.600412 3.309844 23 H 4.180169 3.177639 5.656317 3.516885 2.205597 16 17 18 19 20 16 H 0.000000 17 H 1.798298 0.000000 18 H 2.892551 2.240879 0.000000 19 H 2.290608 2.892551 1.798298 0.000000 20 H 2.482735 2.594053 4.215532 4.177392 0.000000 21 H 3.296300 4.371218 3.596918 2.135168 4.436997 22 H 2.135168 3.596918 4.371219 3.296301 2.473992 23 H 4.177392 4.215532 2.594054 2.482735 4.927352 21 22 23 21 H 0.000000 22 H 2.753266 0.000000 23 H 2.473991 4.436997 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2399792 0.8408016 0.6421300 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6993900291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000190 0.000000 0.000076 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.640961734895E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.41D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.66D-08 NDo= 72 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 0.000117635 -0.001042024 -0.000480854 2 6 0.000117641 0.001042016 -0.000480869 3 6 -0.010920102 0.003188560 0.008773642 4 6 -0.010920107 -0.003188569 0.008773657 5 1 0.000564194 0.000126468 -0.000335277 6 1 0.000564194 -0.000126467 -0.000335280 7 6 0.003486399 -0.000255567 -0.002000904 8 6 0.009510076 -0.000839297 -0.010484191 9 6 0.009510085 0.000839291 -0.010484200 10 6 0.003486408 0.000255572 -0.002000917 11 8 0.000967131 0.000000004 0.003474428 12 8 -0.000396100 -0.000540461 0.001052782 13 8 -0.000396095 0.000540466 0.001052792 14 6 -0.001705843 0.000044210 0.001128704 15 6 -0.001705842 -0.000044200 0.001128714 16 1 0.000594903 -0.000045245 0.000164493 17 1 -0.000445471 -0.000085456 -0.000743310 18 1 -0.000445471 0.000085458 -0.000743309 19 1 0.000594904 0.000045245 0.000164494 20 1 -0.001276528 0.000340779 0.000896793 21 1 -0.000012741 -0.000100001 0.000290909 22 1 -0.000012742 0.000100000 0.000290910 23 1 -0.001276529 -0.000340780 0.000896793 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920107 RMS 0.003577268 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 = 0.000001733 at pt 34 Maximum DWI gradient std dev = 0.006344444 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 1.55242 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930775 -0.719180 1.413295 2 6 0 -0.930775 0.719180 1.413295 3 6 0 -1.479732 1.387462 0.370652 4 6 0 -1.479732 -1.387462 0.370651 5 1 0 -0.359297 -1.238572 2.198090 6 1 0 -0.359298 1.238572 2.198091 7 6 0 1.405513 1.138266 -0.262290 8 6 0 0.280630 0.680698 -1.129152 9 6 0 0.280630 -0.680697 -1.129152 10 6 0 1.405512 -1.138266 -0.262290 11 8 0 2.079519 0.000000 0.224346 12 8 0 1.865037 -2.222456 0.050597 13 8 0 1.865038 2.222455 0.050597 14 6 0 -2.489155 0.761459 -0.521685 15 6 0 -2.489155 -0.761459 -0.521685 16 1 0 -2.385817 1.144592 -1.571538 17 1 0 -3.494525 1.119574 -0.156407 18 1 0 -3.494525 -1.119574 -0.156407 19 1 0 -2.385817 -1.144592 -1.571538 20 1 0 -1.318646 2.468834 0.235973 21 1 0 -0.280117 -1.379153 -1.751271 22 1 0 -0.280117 1.379154 -1.751270 23 1 0 -1.318646 -2.468834 0.235972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438360 0.000000 3 C 2.413794 1.354644 0.000000 4 C 1.354644 2.413794 2.774925 0.000000 5 H 1.101026 2.185242 3.389832 2.148738 0.000000 6 H 2.185242 1.101026 2.148738 3.389832 2.477144 7 C 3.422855 2.905420 2.964347 3.886458 3.849336 8 C 3.145027 2.816562 2.418223 3.102511 3.894053 9 C 2.816562 3.145027 3.102511 2.418223 3.433842 10 C 2.905419 3.422854 3.886458 2.964347 3.029536 11 O 3.315523 3.315523 3.822922 3.822921 3.373063 12 O 3.454468 4.280973 4.931676 3.462243 3.244598 13 O 4.280974 3.454469 3.462245 4.931676 4.640917 14 C 2.892229 2.484851 1.485624 2.536348 3.991691 15 C 2.484851 2.892229 2.536348 1.485624 3.487278 16 H 3.807889 3.347738 2.156867 3.317286 4.898607 17 H 3.523889 3.032670 2.099748 3.259204 4.575386 18 H 3.032670 3.523888 3.259204 2.099748 3.922686 19 H 3.347738 3.807889 3.317286 2.156867 4.280854 20 H 3.420521 2.144253 1.101568 3.862008 4.302919 21 H 3.297483 3.852380 3.687247 2.437560 3.952655 22 H 3.852380 3.297483 2.437560 3.687247 4.738798 23 H 2.144253 3.420521 3.862008 1.101568 2.506751 6 7 8 9 10 6 H 0.000000 7 C 3.029537 0.000000 8 C 3.433843 1.492038 0.000000 9 C 3.894053 2.307691 1.361395 0.000000 10 C 3.849336 2.276532 2.307691 1.492038 0.000000 11 O 3.373064 1.409521 2.351873 2.351873 1.409521 12 O 4.640916 3.406393 3.511474 2.505828 1.218413 13 O 3.244600 1.218413 2.505828 3.511474 3.406393 14 C 3.487278 3.921442 2.836767 3.181280 4.341045 15 C 3.991691 4.341046 3.181280 2.836767 3.921442 16 H 4.280854 4.011029 2.742416 3.261491 4.615165 17 H 3.922686 4.901217 3.923091 4.294066 5.396241 18 H 4.575386 5.396241 4.294067 3.923091 4.901216 19 H 4.898607 4.615166 3.261492 2.742416 4.011029 20 H 2.506751 3.072413 2.760196 3.786924 4.547579 21 H 4.738798 3.375768 2.223613 1.090555 2.261954 22 H 3.952655 2.261954 1.090555 2.223613 3.375768 23 H 4.302919 4.547579 3.786924 2.760195 3.072412 11 12 13 14 15 11 O 0.000000 12 O 2.239531 0.000000 13 O 2.239531 4.444911 0.000000 14 C 4.691393 5.309448 4.628284 0.000000 15 C 4.691393 4.628283 5.309449 1.522918 0.000000 16 H 4.947173 5.660220 4.675776 1.122346 2.178509 17 H 5.698104 6.319566 5.475775 1.128026 2.163905 18 H 5.698103 5.475774 6.319567 2.163905 1.128026 19 H 4.947173 4.675775 5.660221 2.178509 1.122346 20 H 4.200334 5.672601 3.198579 2.204374 3.518371 21 H 3.372389 2.925675 4.562894 3.312695 2.602551 22 H 3.372389 4.562894 2.925675 2.602552 3.312696 23 H 4.200333 3.198578 5.672601 3.518370 2.204374 16 17 18 19 20 16 H 0.000000 17 H 1.797903 0.000000 18 H 2.891069 2.239148 0.000000 19 H 2.289184 2.891068 1.797903 0.000000 20 H 2.481847 2.590157 4.214864 4.178851 0.000000 21 H 3.291742 4.372601 3.597692 2.126334 4.453615 22 H 2.126334 3.597692 4.372602 3.291743 2.493006 23 H 4.178851 4.214865 2.590157 2.481847 4.937668 21 22 23 21 H 0.000000 22 H 2.758307 0.000000 23 H 2.493006 4.453615 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365177 0.8370502 0.6402748 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2595986112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000211 0.000000 0.000068 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.663231124606E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.17D-09 Max=3.78D-08 NDo= 72 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 0.000140384 -0.000734182 -0.000374446 2 6 0.000140388 0.000734177 -0.000374457 3 6 -0.009897809 0.002566679 0.007780827 4 6 -0.009897816 -0.002566687 0.007780840 5 1 0.000454448 0.000093420 -0.000282452 6 1 0.000454449 -0.000093419 -0.000282453 7 6 0.003537465 -0.000224592 -0.002190512 8 6 0.008668411 -0.000573412 -0.009359380 9 6 0.008668420 0.000573408 -0.009359390 10 6 0.003537474 0.000224595 -0.002190524 11 8 0.000828229 0.000000003 0.003303618 12 8 -0.000285704 -0.000477751 0.001104525 13 8 -0.000285700 0.000477755 0.001104533 14 6 -0.001983296 0.000032573 0.001173094 15 6 -0.001983294 -0.000032567 0.001173102 16 1 0.000554190 -0.000057730 0.000175071 17 1 -0.000423026 -0.000054487 -0.000705002 18 1 -0.000423026 0.000054488 -0.000705002 19 1 0.000554190 0.000057730 0.000175071 20 1 -0.001294939 0.000304280 0.000916271 21 1 0.000115752 -0.000074095 0.000110196 22 1 0.000115752 0.000074094 0.000110195 23 1 -0.001294940 -0.000304280 0.000916272 ------------------------------------------------------------------- Cartesian Forces: Max 0.009897816 RMS 0.003242924 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 = 0.000000724 at pt 34 Maximum DWI gradient std dev = 0.005107978 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.81118 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930611 -0.720194 1.412751 2 6 0 -0.930611 0.720194 1.412751 3 6 0 -1.493437 1.390764 0.381380 4 6 0 -1.493437 -1.390764 0.381379 5 1 0 -0.352042 -1.237339 2.193888 6 1 0 -0.352043 1.237338 2.193889 7 6 0 1.410625 1.137966 -0.265527 8 6 0 0.292747 0.679749 -1.141987 9 6 0 0.292747 -0.679749 -1.141987 10 6 0 1.410625 -1.137966 -0.265527 11 8 0 2.080384 0.000000 0.227821 12 8 0 1.864814 -2.222956 0.051819 13 8 0 1.864815 2.222955 0.051820 14 6 0 -2.492152 0.761454 -0.519968 15 6 0 -2.492152 -0.761453 -0.519968 16 1 0 -2.376637 1.143688 -1.569076 17 1 0 -3.502344 1.119110 -0.167843 18 1 0 -3.502345 -1.119110 -0.167843 19 1 0 -2.376637 -1.143687 -1.569077 20 1 0 -1.340786 2.473970 0.251629 21 1 0 -0.278160 -1.381132 -1.751065 22 1 0 -0.278159 1.381133 -1.751064 23 1 0 -1.340785 -2.473970 0.251628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440388 0.000000 3 C 2.415915 1.352836 0.000000 4 C 1.352836 2.415915 2.781529 0.000000 5 H 1.101070 2.185600 3.390412 2.147443 0.000000 6 H 2.185600 1.101070 2.147443 3.390412 2.474677 7 C 3.427938 2.910763 2.985963 3.904682 3.846790 8 C 3.159609 2.832830 2.452885 3.130196 3.901159 9 C 2.832830 3.159609 3.130195 2.452884 3.443069 10 C 2.910762 3.427938 3.904682 2.985962 3.027473 11 O 3.314940 3.314940 3.837968 3.837968 3.363498 12 O 3.453234 4.281199 4.944232 3.475485 3.236410 13 O 4.281199 3.453235 3.475487 4.944232 4.634280 14 C 2.892938 2.485058 1.485224 2.538090 3.992525 15 C 2.485058 2.892938 2.538090 1.485224 3.488775 16 H 3.802149 3.340903 2.155312 3.317795 4.891643 17 H 3.534845 3.044869 2.100274 3.261415 4.588576 18 H 3.044869 3.534845 3.261414 2.100274 3.939055 19 H 3.340903 3.802149 3.317795 2.155312 4.274068 20 H 3.423321 2.142937 1.101577 3.869923 4.303928 21 H 3.297311 3.853698 3.702381 2.454447 3.948264 22 H 3.853698 3.297311 2.454447 3.702381 4.735451 23 H 2.142937 3.423321 3.869923 1.101577 2.505842 6 7 8 9 10 6 H 0.000000 7 C 3.027474 0.000000 8 C 3.443069 1.492580 0.000000 9 C 3.901159 2.306929 1.359498 0.000000 10 C 3.846790 2.275932 2.306929 1.492580 0.000000 11 O 3.363499 1.409587 2.352462 2.352462 1.409587 12 O 4.634279 3.406287 3.510308 2.505605 1.218277 13 O 3.236412 1.218277 2.505605 3.510308 3.406287 14 C 3.488775 3.929144 2.854688 3.196816 4.347896 15 C 3.992525 4.347897 3.196816 2.854688 3.929143 16 H 4.274068 4.005325 2.742855 3.260818 4.609613 17 H 3.939056 4.913977 3.942679 4.311330 5.407513 18 H 4.588576 5.407514 4.311331 3.942678 4.913976 19 H 4.891643 4.609614 3.260819 2.742856 4.005325 20 H 2.505842 3.102035 2.798182 3.815303 4.569878 21 H 4.735451 3.377080 2.223542 1.090343 2.262288 22 H 3.948264 2.262288 1.090343 2.223542 3.377080 23 H 4.303928 4.569878 3.815303 2.798181 3.102034 11 12 13 14 15 11 O 0.000000 12 O 2.240307 0.000000 13 O 2.240307 4.445911 0.000000 14 C 4.695432 5.311948 4.630992 0.000000 15 C 4.695432 4.630991 5.311948 1.522907 0.000000 16 H 4.939827 5.652565 4.667123 1.122531 2.177965 17 H 5.707522 6.326456 5.483897 1.128007 2.163562 18 H 5.707522 5.483896 6.326456 2.163562 1.128007 19 H 4.939827 4.667122 5.652566 2.177965 1.122531 20 H 4.222025 5.690070 3.221616 2.203115 3.519797 21 H 3.374350 2.924277 4.564228 3.317835 2.607942 22 H 3.374350 4.564228 2.924277 2.607942 3.317836 23 H 4.222024 3.221614 5.690070 3.519797 2.203115 16 17 18 19 20 16 H 0.000000 17 H 1.797575 0.000000 18 H 2.889796 2.238220 0.000000 19 H 2.287374 2.889796 1.797575 0.000000 20 H 2.481452 2.585331 4.214085 4.180358 0.000000 21 H 3.288075 4.376433 3.601474 2.119695 4.472333 22 H 2.119695 3.601474 4.376434 3.288076 2.516793 23 H 4.180358 4.214085 2.585331 2.481452 4.947939 21 22 23 21 H 0.000000 22 H 2.762264 0.000000 23 H 2.516793 4.472333 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2331319 0.8331142 0.6383443 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8043299501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000232 0.000000 0.000064 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.683440142151E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.68D-08 NDo= 72 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 0.000108767 -0.000519001 -0.000310362 2 6 0.000108772 0.000518998 -0.000310371 3 6 -0.008888700 0.002008267 0.006844638 4 6 -0.008888704 -0.002008272 0.006844646 5 1 0.000355707 0.000065750 -0.000234195 6 1 0.000355708 -0.000065749 -0.000234196 7 6 0.003459056 -0.000182296 -0.002220641 8 6 0.007854891 -0.000401917 -0.008267413 9 6 0.007854895 0.000401913 -0.008267417 10 6 0.003459064 0.000182299 -0.002220649 11 8 0.000724703 0.000000002 0.002999575 12 8 -0.000143137 -0.000399908 0.001102697 13 8 -0.000143136 0.000399911 0.001102705 14 6 -0.002157051 0.000020514 0.001173699 15 6 -0.002157051 -0.000020510 0.001173705 16 1 0.000494408 -0.000062702 0.000181381 17 1 -0.000389704 -0.000030294 -0.000642320 18 1 -0.000389705 0.000030295 -0.000642319 19 1 0.000494408 0.000062702 0.000181381 20 1 -0.001256698 0.000252963 0.000892621 21 1 0.000200104 -0.000051333 -0.000019893 22 1 0.000200104 0.000051333 -0.000019893 23 1 -0.001256699 -0.000252963 0.000892621 ------------------------------------------------------------------- Cartesian Forces: Max 0.008888704 RMS 0.002914797 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 = 0.000000152 at pt 34 Maximum DWI gradient std dev = 0.004390329 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.06997 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930502 -0.720990 1.412264 2 6 0 -0.930503 0.720990 1.412265 3 6 0 -1.507082 1.393601 0.391816 4 6 0 -1.507082 -1.393601 0.391815 5 1 0 -0.345788 -1.236397 2.190020 6 1 0 -0.345789 1.236397 2.190021 7 6 0 1.416093 1.137696 -0.269070 8 6 0 0.304910 0.678992 -1.154564 9 6 0 0.304909 -0.678991 -1.154564 10 6 0 1.416093 -1.137696 -0.269070 11 8 0 2.081249 0.000000 0.231260 12 8 0 1.864754 -2.223418 0.053150 13 8 0 1.864756 2.223418 0.053150 14 6 0 -2.495689 0.761429 -0.518075 15 6 0 -2.495689 -0.761429 -0.518075 16 1 0 -2.367672 1.142671 -1.566304 17 1 0 -3.510376 1.118979 -0.179209 18 1 0 -3.510376 -1.118979 -0.179209 19 1 0 -2.367672 -1.142671 -1.566305 20 1 0 -1.364227 2.478887 0.268232 21 1 0 -0.274455 -1.382628 -1.752671 22 1 0 -0.274454 1.382629 -1.752670 23 1 0 -1.364227 -2.478886 0.268231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441980 0.000000 3 C 2.417696 1.351357 0.000000 4 C 1.351357 2.417696 2.787202 0.000000 5 H 1.101108 2.185900 3.391022 2.146359 0.000000 6 H 2.185900 1.101108 2.146359 3.391022 2.472794 7 C 3.433382 2.916684 3.007858 3.922906 3.845474 8 C 3.174083 2.848968 2.487021 3.157569 3.908755 9 C 2.848968 3.174083 3.157569 2.487020 3.452587 10 C 2.916683 3.433382 3.922905 3.007858 3.026730 11 O 3.314400 3.314400 3.852795 3.852794 3.354986 12 O 3.452237 4.281378 4.956491 3.488921 3.229075 13 O 4.281378 3.452238 3.488922 4.956491 4.628503 14 C 2.893715 2.485489 1.484886 2.539567 3.993390 15 C 2.485489 2.893715 2.539567 1.484886 3.490193 16 H 3.796125 3.333938 2.153558 3.317759 4.884460 17 H 3.545987 3.057275 2.101112 3.263788 4.601702 18 H 3.057275 3.545987 3.263788 2.101112 3.954952 19 H 3.333938 3.796125 3.317759 2.153558 4.266939 20 H 3.425805 2.141758 1.101601 3.877092 4.305093 21 H 3.299239 3.856478 3.718284 2.473522 3.946047 22 H 3.856478 3.299239 2.473522 3.718285 4.733835 23 H 2.141758 3.425805 3.877092 1.101601 2.504849 6 7 8 9 10 6 H 0.000000 7 C 3.026731 0.000000 8 C 3.452587 1.493064 0.000000 9 C 3.908755 2.306335 1.357983 0.000000 10 C 3.845474 2.275393 2.306335 1.493064 0.000000 11 O 3.354987 1.409651 2.353067 2.353067 1.409651 12 O 4.628503 3.406202 3.509369 2.505383 1.218160 13 O 3.229076 1.218160 2.505383 3.509369 3.406202 14 C 3.490194 3.937718 2.873198 3.212986 4.355539 15 C 3.993390 4.355539 3.212987 2.873198 3.937718 16 H 4.266939 3.999965 2.743578 3.260471 4.604320 17 H 3.954952 4.927324 3.962488 4.329020 5.419479 18 H 4.601701 5.419479 4.329020 3.962488 4.927324 19 H 4.884461 4.604321 3.260472 2.743578 3.999965 20 H 2.504849 3.133316 2.837250 3.844809 4.593315 21 H 4.733835 3.378026 2.223436 1.090183 2.262524 22 H 3.946047 2.262524 1.090183 2.223436 3.378026 23 H 4.305093 4.593315 3.844809 2.837250 3.133315 11 12 13 14 15 11 O 0.000000 12 O 2.241022 0.000000 13 O 2.241022 4.446836 0.000000 14 C 4.699962 5.314986 4.634349 0.000000 15 C 4.699962 4.634348 5.314987 1.522857 0.000000 16 H 4.932528 5.645053 4.658764 1.122728 2.177331 17 H 5.717243 6.333848 5.492341 1.127945 2.163412 18 H 5.717243 5.492340 6.333849 2.163412 1.127945 19 H 4.932529 4.658764 5.645054 2.177331 1.122728 20 H 4.244709 5.708262 3.246206 2.201851 3.521098 21 H 3.375942 2.923035 4.565170 3.324919 2.616104 22 H 3.375942 4.565170 2.923035 2.616104 3.324920 23 H 4.244709 3.246204 5.708262 3.521098 2.201851 16 17 18 19 20 16 H 0.000000 17 H 1.797322 0.000000 18 H 2.888748 2.237958 0.000000 19 H 2.285342 2.888748 1.797322 0.000000 20 H 2.481510 2.579827 4.213169 4.181878 0.000000 21 H 3.285335 4.382351 3.607836 2.115153 4.492543 22 H 2.115153 3.607836 4.382352 3.285336 2.544294 23 H 4.181878 4.213169 2.579827 2.481510 4.957773 21 22 23 21 H 0.000000 22 H 2.765257 0.000000 23 H 2.544293 4.492543 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2298539 0.8290051 0.6363393 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3373998581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000252 0.000000 0.000062 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.701651096195E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.99D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=3.60D-08 NDo= 72 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 0.000030792 -0.000371527 -0.000267776 2 6 0.000030796 0.000371526 -0.000267781 3 6 -0.007956518 0.001548752 0.006004716 4 6 -0.007956522 -0.001548756 0.006004723 5 1 0.000273026 0.000044824 -0.000193562 6 1 0.000273027 -0.000044824 -0.000193563 7 6 0.003292297 -0.000138340 -0.002132475 8 6 0.007112510 -0.000289301 -0.007280004 9 6 0.007112513 0.000289298 -0.007280006 10 6 0.003292302 0.000138342 -0.002132482 11 8 0.000668731 0.000000002 0.002621435 12 8 0.000017504 -0.000318708 0.001061169 13 8 0.000017505 0.000318711 0.001061176 14 6 -0.002247607 0.000011812 0.001150023 15 6 -0.002247608 -0.000011810 0.001150027 16 1 0.000426211 -0.000061711 0.000183890 17 1 -0.000353601 -0.000014351 -0.000568309 18 1 -0.000353602 0.000014352 -0.000568308 19 1 0.000426211 0.000061711 0.000183890 20 1 -0.001180897 0.000198375 0.000840533 21 1 0.000251914 -0.000032844 -0.000108924 22 1 0.000251914 0.000032844 -0.000108924 23 1 -0.001180898 -0.000198376 0.000840533 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956522 RMS 0.002611614 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 = 0.000000173 at pt 15 Maximum DWI gradient std dev = 0.004127272 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.32877 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930543 -0.721624 1.411819 2 6 0 -0.930543 0.721624 1.411819 3 6 0 -1.520688 1.396019 0.401989 4 6 0 -1.520688 -1.396019 0.401989 5 1 0 -0.340469 -1.235695 2.186448 6 1 0 -0.340470 1.235694 2.186449 7 6 0 1.421827 1.137466 -0.272788 8 6 0 0.317167 0.678370 -1.166914 9 6 0 0.317167 -0.678369 -1.166915 10 6 0 1.421827 -1.137466 -0.272788 11 8 0 2.082172 0.000000 0.234559 12 8 0 1.864911 -2.223830 0.054557 13 8 0 1.864912 2.223829 0.054558 14 6 0 -2.499735 0.761389 -0.516015 15 6 0 -2.499735 -0.761389 -0.516015 16 1 0 -2.359148 1.141618 -1.563217 17 1 0 -3.518554 1.119088 -0.190260 18 1 0 -3.518554 -1.119088 -0.190260 19 1 0 -2.359149 -1.141617 -1.563218 20 1 0 -1.388451 2.483455 0.285395 21 1 0 -0.269270 -1.383705 -1.755843 22 1 0 -0.269270 1.383706 -1.755842 23 1 0 -1.388451 -2.483455 0.285394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443247 0.000000 3 C 2.419181 1.350124 0.000000 4 C 1.350124 2.419181 2.792039 0.000000 5 H 1.101139 2.186169 3.391626 2.145440 0.000000 6 H 2.186169 1.101139 2.145440 3.391626 2.471390 7 C 3.439151 2.923093 3.029945 3.941100 3.845182 8 C 3.188515 2.865051 2.520752 3.184691 3.916781 9 C 2.865051 3.188515 3.184691 2.520751 3.462389 10 C 2.923092 3.439151 3.941099 3.029945 3.027074 11 O 3.314081 3.314081 3.867493 3.867492 3.347537 12 O 3.451571 4.281637 4.968531 3.502607 3.222587 13 O 4.281638 3.451572 3.502609 4.968531 4.623524 14 C 2.894518 2.486059 1.484595 2.540803 3.994256 15 C 2.486059 2.894518 2.540803 1.484595 3.491519 16 H 3.789910 3.326883 2.151691 3.317326 4.877158 17 H 3.557060 3.069599 2.102123 3.266190 4.614539 18 H 3.069599 3.557060 3.266189 2.102123 3.970209 19 H 3.326883 3.789911 3.317326 2.151691 4.259567 20 H 3.427979 2.140692 1.101634 3.883478 4.306315 21 H 3.302985 3.860540 3.734856 2.494481 3.945711 22 H 3.860540 3.302986 2.494481 3.734857 4.733707 23 H 2.140692 3.427979 3.883478 1.101634 2.503832 6 7 8 9 10 6 H 0.000000 7 C 3.027075 0.000000 8 C 3.462390 1.493488 0.000000 9 C 3.916781 2.305861 1.356739 0.000000 10 C 3.845182 2.274932 2.305861 1.493488 0.000000 11 O 3.347538 1.409711 2.353626 2.353626 1.409711 12 O 4.623524 3.406139 3.508599 2.505186 1.218058 13 O 3.222589 1.218058 2.505186 3.508599 3.406139 14 C 3.491519 3.947055 2.892317 3.229785 4.363881 15 C 3.994256 4.363882 3.229785 2.892317 3.947055 16 H 4.259567 3.995122 2.744871 3.260685 4.599478 17 H 3.970209 4.941105 3.982567 4.347121 5.431962 18 H 4.614538 5.431962 4.347121 3.982567 4.941104 19 H 4.877158 4.599479 3.260686 2.744871 3.995122 20 H 2.503832 3.165584 2.876920 3.874980 4.617391 21 H 4.733707 3.378693 2.223263 1.090065 2.262718 22 H 3.945711 2.262718 1.090065 2.223263 3.378693 23 H 4.306315 4.617391 3.874980 2.876919 3.165583 11 12 13 14 15 11 O 0.000000 12 O 2.241656 0.000000 13 O 2.241656 4.447659 0.000000 14 C 4.704992 5.318573 4.638365 0.000000 15 C 4.704992 4.638364 5.318574 1.522778 0.000000 16 H 4.925506 5.637917 4.650921 1.122929 2.176656 17 H 5.727212 6.341666 5.501100 1.127855 2.163401 18 H 5.727212 5.501099 6.341667 2.163401 1.127855 19 H 4.925506 4.650920 5.637918 2.176656 1.122929 20 H 4.267945 5.726795 3.271860 2.200618 3.522247 21 H 3.377220 2.922001 4.565806 3.333703 2.626675 22 H 3.377220 4.565806 2.922001 2.626676 3.333704 23 H 4.267945 3.271858 5.726795 3.522247 2.200618 16 17 18 19 20 16 H 0.000000 17 H 1.797148 0.000000 18 H 2.887910 2.238176 0.000000 19 H 2.283235 2.887909 1.797148 0.000000 20 H 2.481964 2.573923 4.212113 4.183392 0.000000 21 H 3.283587 4.390087 3.616479 2.112653 4.513772 22 H 2.112653 3.616479 4.390088 3.283588 2.574619 23 H 4.183392 4.212114 2.573924 2.481964 4.966910 21 22 23 21 H 0.000000 22 H 2.767410 0.000000 23 H 2.574619 4.513773 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2266964 0.8247268 0.6342560 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8606696359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000268 0.000000 0.000062 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718011146616E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.90D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=3.56D-08 NDo= 72 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 -0.000082690 -0.000270675 -0.000232467 2 6 -0.000082686 0.000270674 -0.000232472 3 6 -0.007121232 0.001190034 0.005269810 4 6 -0.007121235 -0.001190037 0.005269815 5 1 0.000206138 0.000030283 -0.000160705 6 1 0.000206139 -0.000030282 -0.000160706 7 6 0.003076232 -0.000098931 -0.001973736 8 6 0.006452485 -0.000212719 -0.006418274 9 6 0.006452487 0.000212716 -0.006418275 10 6 0.003076236 0.000098932 -0.001973741 11 8 0.000657053 0.000000001 0.002219510 12 8 0.000181624 -0.000241093 0.000993921 13 8 0.000181624 0.000241095 0.000993928 14 6 -0.002277505 0.000007488 0.001116863 15 6 -0.002277506 -0.000007487 0.001116867 16 1 0.000357795 -0.000057144 0.000183276 17 1 -0.000319208 -0.000005181 -0.000492537 18 1 -0.000319208 0.000005182 -0.000492536 19 1 0.000357795 0.000057144 0.000183276 20 1 -0.001084726 0.000148131 0.000773019 21 1 0.000282557 -0.000018798 -0.000168928 22 1 0.000282557 0.000018797 -0.000168928 23 1 -0.001084727 -0.000148131 0.000773020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121235 RMS 0.002340271 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 = 0.000000302 at pt 68 Maximum DWI gradient std dev = 0.004174228 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58757 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930830 -0.722134 1.411415 2 6 0 -0.930830 0.722133 1.411416 3 6 0 -1.534266 1.398081 0.411924 4 6 0 -1.534266 -1.398081 0.411923 5 1 0 -0.336017 -1.235171 2.183136 6 1 0 -0.336017 1.235170 2.183136 7 6 0 1.427755 1.137277 -0.276575 8 6 0 0.329556 0.677849 -1.179073 9 6 0 0.329556 -0.677848 -1.179073 10 6 0 1.427754 -1.137277 -0.276575 11 8 0 2.083209 0.000000 0.237632 12 8 0 1.865329 -2.224179 0.056012 13 8 0 1.865330 2.224179 0.056012 14 6 0 -2.504258 0.761342 -0.513786 15 6 0 -2.504259 -0.761342 -0.513786 16 1 0 -2.351224 1.140578 -1.559816 17 1 0 -3.526848 1.119354 -0.200823 18 1 0 -3.526849 -1.119353 -0.200823 19 1 0 -2.351224 -1.140577 -1.559816 20 1 0 -1.413026 2.487606 0.302801 21 1 0 -0.262777 -1.384423 -1.760413 22 1 0 -0.262777 1.384425 -1.760413 23 1 0 -1.413026 -2.487606 0.302800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444267 0.000000 3 C 2.420419 1.349083 0.000000 4 C 1.349083 2.420419 2.796162 0.000000 5 H 1.101164 2.186411 3.392198 2.144652 0.000000 6 H 2.186411 1.101164 2.144652 3.392198 2.470341 7 C 3.445234 2.929945 3.052149 3.959246 3.845722 8 C 3.202992 2.881175 2.554180 3.211633 3.925186 9 C 2.881174 3.202991 3.211633 2.554180 3.472470 10 C 2.929944 3.445234 3.959246 3.052148 3.028308 11 O 3.314163 3.314163 3.882156 3.882156 3.341150 12 O 3.451342 4.282100 4.980430 3.516583 3.216942 13 O 4.282100 3.451343 3.516584 4.980431 4.619273 14 C 2.895303 2.486688 1.484338 2.541836 3.995087 15 C 2.486688 2.895303 2.541836 1.484338 3.492732 16 H 3.783573 3.319764 2.149764 3.316619 4.869797 17 H 3.567871 3.081624 2.103219 3.268535 4.626927 18 H 3.081624 3.567870 3.268535 2.103219 3.984730 19 H 3.319764 3.783573 3.316619 2.149764 4.252023 20 H 3.429864 2.139728 1.101668 3.889109 4.307514 21 H 3.308386 3.865796 3.752074 2.517124 3.947052 22 H 3.865796 3.308386 2.517125 3.752075 4.734894 23 H 2.139728 3.429864 3.889109 1.101668 2.502839 6 7 8 9 10 6 H 0.000000 7 C 3.028309 0.000000 8 C 3.472470 1.493860 0.000000 9 C 3.925186 2.305476 1.355697 0.000000 10 C 3.845722 2.274553 2.305476 1.493860 0.000000 11 O 3.341151 1.409762 2.354110 2.354110 1.409762 12 O 4.619273 3.406093 3.507962 2.505030 1.217967 13 O 3.216943 1.217967 2.505030 3.507962 3.406093 14 C 3.492732 3.957060 2.912058 3.247211 4.372841 15 C 3.995087 4.372842 3.247211 2.912058 3.957059 16 H 4.252023 3.990914 2.746937 3.261628 4.595215 17 H 3.984731 4.955214 4.002968 4.365634 5.444833 18 H 4.626926 5.444833 4.365635 4.002968 4.955214 19 H 4.869798 4.595215 3.261629 2.746937 3.990914 20 H 2.502839 3.198296 2.916807 3.905463 4.641711 21 H 4.734894 3.379149 2.223012 1.089983 2.262908 22 H 3.947052 2.262908 1.089983 2.223012 3.379149 23 H 4.307514 4.641711 3.905463 2.916807 3.198295 11 12 13 14 15 11 O 0.000000 12 O 2.242193 0.000000 13 O 2.242193 4.448358 0.000000 14 C 4.710534 5.322715 4.643045 0.000000 15 C 4.710534 4.643044 5.322716 1.522683 0.000000 16 H 4.918936 5.631323 4.643750 1.123129 2.175981 17 H 5.737416 6.349862 5.510190 1.127745 2.163481 18 H 5.737416 5.510189 6.349863 2.163481 1.127745 19 H 4.918936 4.643750 5.631324 2.175981 1.123129 20 H 4.291397 5.745384 3.298169 2.199453 3.523246 21 H 3.378234 2.921203 4.566208 3.344043 2.639422 22 H 3.378234 4.566208 2.921203 2.639422 3.344044 23 H 4.291397 3.298167 5.745384 3.523246 2.199453 16 17 18 19 20 16 H 0.000000 17 H 1.797055 0.000000 18 H 2.887256 2.238707 0.000000 19 H 2.281155 2.887256 1.797055 0.000000 20 H 2.482749 2.567878 4.210943 4.184886 0.000000 21 H 3.282907 4.399475 3.627223 2.112181 4.535696 22 H 2.112181 3.627223 4.399476 3.282908 2.607093 23 H 4.184886 4.210943 2.567878 2.482749 4.975212 21 22 23 21 H 0.000000 22 H 2.768848 0.000000 23 H 2.607093 4.535696 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236601 0.8202802 0.6320891 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3747452808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000281 0.000000 0.000060 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.732705110153E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=3.50D-08 NDo= 72 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 -0.000219235 -0.000201169 -0.000195357 2 6 -0.000219232 0.000201169 -0.000195360 3 6 -0.006383188 0.000918066 0.004634808 4 6 -0.006383190 -0.000918068 0.004634811 5 1 0.000152350 0.000020840 -0.000134140 6 1 0.000152351 -0.000020840 -0.000134140 7 6 0.002842699 -0.000067022 -0.001785768 8 6 0.005872588 -0.000158793 -0.005679227 9 6 0.005872589 0.000158791 -0.005679227 10 6 0.002842702 0.000067023 -0.001785773 11 8 0.000677952 0.000000001 0.001830671 12 8 0.000336710 -0.000170937 0.000912423 13 8 0.000336708 0.000170939 0.000912429 14 6 -0.002265760 0.000006664 0.001082411 15 6 -0.002265762 -0.000006663 0.001082414 16 1 0.000294330 -0.000051159 0.000180273 17 1 -0.000288407 -0.000000436 -0.000421004 18 1 -0.000288408 0.000000437 -0.000421003 19 1 0.000294330 0.000051159 0.000180273 20 1 -0.000981341 0.000105900 0.000699837 21 1 0.000300278 -0.000008794 -0.000209594 22 1 0.000300278 0.000008794 -0.000209595 23 1 -0.000981342 -0.000105900 0.000699838 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383190 RMS 0.002102066 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 = 0.000000361 at pt 68 Maximum DWI gradient std dev = 0.004369612 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.84638 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931458 -0.722548 1.411074 2 6 0 -0.931459 0.722547 1.411074 3 6 0 -1.547815 1.399846 0.421632 4 6 0 -1.547815 -1.399846 0.421631 5 1 0 -0.332389 -1.234770 2.180067 6 1 0 -0.332389 1.234769 2.180068 7 6 0 1.433821 1.137126 -0.280360 8 6 0 0.342100 0.677406 -1.191071 9 6 0 0.342100 -0.677406 -1.191071 10 6 0 1.433821 -1.137126 -0.280360 11 8 0 2.084415 0.000000 0.240425 12 8 0 1.866038 -2.224459 0.057486 13 8 0 1.866040 2.224459 0.057486 14 6 0 -2.509229 0.761293 -0.511382 15 6 0 -2.509229 -0.761292 -0.511382 16 1 0 -2.343994 1.139579 -1.556108 17 1 0 -3.535244 1.119715 -0.210786 18 1 0 -3.535244 -1.119715 -0.210786 19 1 0 -2.343994 -1.139578 -1.556108 20 1 0 -1.437608 2.491317 0.320200 21 1 0 -0.255079 -1.384842 -1.766275 22 1 0 -0.255078 1.384844 -1.766275 23 1 0 -1.437608 -2.491317 0.320199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445095 0.000000 3 C 2.421456 1.348194 0.000000 4 C 1.348194 2.421456 2.799693 0.000000 5 H 1.101184 2.186624 3.392721 2.143970 0.000000 6 H 2.186624 1.101184 2.143970 3.392721 2.469539 7 C 3.451649 2.937239 3.074406 3.977333 3.846959 8 C 3.217605 2.897438 2.587375 3.238451 3.933945 9 C 2.897438 3.217605 3.238451 2.587374 3.482839 10 C 2.937238 3.451649 3.977333 3.074405 3.030302 11 O 3.314813 3.314813 3.896858 3.896858 3.335837 12 O 3.451656 4.282877 4.992253 3.530861 3.212152 13 O 4.282878 3.451657 3.530863 4.992253 4.615701 14 C 2.896028 2.487308 1.484110 2.542706 3.995847 15 C 2.487308 2.896028 2.542706 1.484110 3.493811 16 H 3.777160 3.312603 2.147811 3.315725 4.862416 17 H 3.578277 3.093198 2.104353 3.270782 4.638756 18 H 3.093198 3.578276 3.270782 2.104353 3.998462 19 H 3.312603 3.777160 3.315725 2.147811 4.244363 20 H 3.431490 2.138865 1.101700 3.894045 4.308635 21 H 3.315369 3.872225 3.769959 2.541324 3.949951 22 H 3.872225 3.315369 2.541324 3.769960 4.737295 23 H 2.138865 3.431490 3.894045 1.101700 2.501905 6 7 8 9 10 6 H 0.000000 7 C 3.030303 0.000000 8 C 3.482839 1.494187 0.000000 9 C 3.933945 2.305163 1.354812 0.000000 10 C 3.846959 2.274253 2.305163 1.494187 0.000000 11 O 3.335838 1.409803 2.354511 2.354511 1.409803 12 O 4.615701 3.406055 3.507436 2.504927 1.217885 13 O 3.212153 1.217885 2.504927 3.507436 3.406055 14 C 3.493811 3.967653 2.932421 3.265258 4.382352 15 C 3.995847 4.382353 3.265258 2.932421 3.967653 16 H 4.244363 3.987408 2.749901 3.263400 4.591601 17 H 3.998462 4.969583 4.023729 4.384564 5.458002 18 H 4.638756 5.458002 4.384564 4.023729 4.969583 19 H 4.862416 4.591602 3.263401 2.749901 3.987408 20 H 2.501905 3.231039 2.956616 3.936002 4.665981 21 H 4.737295 3.379446 2.222690 1.089930 2.263115 22 H 3.949952 2.263115 1.089930 2.222690 3.379446 23 H 4.308635 4.665981 3.936002 2.956615 3.231038 11 12 13 14 15 11 O 0.000000 12 O 2.242626 0.000000 13 O 2.242626 4.448918 0.000000 14 C 4.716603 5.327409 4.648381 0.000000 15 C 4.716603 4.648380 5.327410 1.522585 0.000000 16 H 4.912939 5.625372 4.637352 1.123323 2.175331 17 H 5.747862 6.358406 5.519628 1.127622 2.163621 18 H 5.747862 5.519627 6.358407 2.163621 1.127622 19 H 4.912940 4.637351 5.625373 2.175331 1.123323 20 H 4.314820 5.763823 3.324804 2.198383 3.524113 21 H 3.379033 2.920650 4.566432 3.355868 2.654198 22 H 3.379033 4.566432 2.920650 2.654198 3.355868 23 H 4.314820 3.324803 5.763823 3.524113 2.198383 16 17 18 19 20 16 H 0.000000 17 H 1.797043 0.000000 18 H 2.886759 2.239431 0.000000 19 H 2.279157 2.886759 1.797043 0.000000 20 H 2.483800 2.561897 4.209701 4.186344 0.000000 21 H 3.283358 4.410424 3.639962 2.113739 4.558111 22 H 2.113739 3.639963 4.410425 3.283359 2.641220 23 H 4.186343 4.209701 2.561897 2.483800 4.982635 21 22 23 21 H 0.000000 22 H 2.769686 0.000000 23 H 2.641219 4.558111 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2207383 0.8156664 0.6298343 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8796132905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000289 0.000000 0.000057 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.745929512084E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=3.42D-08 NDo= 72 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 -0.000366678 -0.000152547 -0.000150980 2 6 -0.000366675 0.000152547 -0.000150982 3 6 -0.005735603 0.000714080 0.004089779 4 6 -0.005735605 -0.000714082 0.004089781 5 1 0.000108527 0.000014987 -0.000111920 6 1 0.000108528 -0.000014987 -0.000111921 7 6 0.002614106 -0.000043032 -0.001597875 8 6 0.005366025 -0.000119725 -0.005050838 9 6 0.005366025 0.000119723 -0.005050837 10 6 0.002614108 0.000043032 -0.001597877 11 8 0.000717367 0.000000001 0.001477863 12 8 0.000473815 -0.000110321 0.000824716 13 8 0.000473813 0.000110323 0.000824723 14 6 -0.002226305 0.000007838 0.001049330 15 6 -0.002226307 -0.000007838 0.001049332 16 1 0.000238345 -0.000045161 0.000175519 17 1 -0.000261600 0.000001862 -0.000356804 18 1 -0.000261601 -0.000001861 -0.000356804 19 1 0.000238344 0.000045161 0.000175519 20 1 -0.000879516 0.000072511 0.000627408 21 1 0.000310201 -0.000002128 -0.000237271 22 1 0.000310201 0.000002128 -0.000237271 23 1 -0.000879517 -0.000072511 0.000627409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735605 RMS 0.001895691 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 = 0.000000367 at pt 68 Maximum DWI gradient std dev = 0.004596149 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10519 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932514 -0.722886 1.410829 2 6 0 -0.932514 0.722886 1.410829 3 6 0 -1.561320 1.401367 0.431119 4 6 0 -1.561320 -1.401367 0.431119 5 1 0 -0.329574 -1.234447 2.177256 6 1 0 -0.329574 1.234446 2.177256 7 6 0 1.439994 1.137010 -0.284102 8 6 0 0.354806 0.677027 -1.202930 9 6 0 0.354806 -0.677026 -1.202931 10 6 0 1.439993 -1.137010 -0.284102 11 8 0 2.085829 0.000000 0.242905 12 8 0 1.867056 -2.224666 0.058953 13 8 0 1.867058 2.224666 0.058953 14 6 0 -2.514614 0.761246 -0.508800 15 6 0 -2.514614 -0.761246 -0.508800 16 1 0 -2.337506 1.138630 -1.552109 17 1 0 -3.543729 1.120135 -0.220088 18 1 0 -3.543729 -1.120135 -0.220088 19 1 0 -2.337506 -1.138629 -1.552109 20 1 0 -1.461937 2.494593 0.337403 21 1 0 -0.246240 -1.385016 -1.773350 22 1 0 -0.246240 1.385017 -1.773350 23 1 0 -1.461937 -2.494593 0.337402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445772 0.000000 3 C 2.422329 1.347429 0.000000 4 C 1.347429 2.422329 2.802733 0.000000 5 H 1.101200 2.186801 3.393185 2.143375 0.000000 6 H 2.186801 1.101200 2.143375 3.393185 2.468893 7 C 3.458438 2.945010 3.096661 3.995345 3.848825 8 C 3.232443 2.913938 2.620367 3.265176 3.943065 9 C 2.913938 3.232443 3.265176 2.620367 3.493530 10 C 2.945009 3.458438 3.995344 3.096660 3.033009 11 O 3.316174 3.316174 3.911643 3.911643 3.331628 12 O 3.452609 4.284067 5.004037 3.545433 3.208259 13 O 4.284067 3.452610 3.545434 5.004038 4.612792 14 C 2.896664 2.487868 1.483904 2.543445 3.996509 15 C 2.487868 2.896664 2.543445 1.483904 3.494741 16 H 3.770709 3.305427 2.145854 3.314700 4.855043 17 H 3.588183 3.104213 2.105494 3.272917 4.649957 18 H 3.104213 3.588183 3.272917 2.105494 4.011373 19 H 3.305427 3.770709 3.314701 2.145854 4.236642 20 H 3.432886 2.138102 1.101728 3.898354 4.309645 21 H 3.323911 3.879848 3.788542 2.566980 3.954352 22 H 3.879848 3.323911 2.566980 3.788542 4.740867 23 H 2.138102 3.432886 3.898354 1.101728 2.501055 6 7 8 9 10 6 H 0.000000 7 C 3.033010 0.000000 8 C 3.493530 1.494477 0.000000 9 C 3.943066 2.304909 1.354054 0.000000 10 C 3.848825 2.274020 2.304909 1.494477 0.000000 11 O 3.331628 1.409834 2.354834 2.354834 1.409834 12 O 4.612792 3.406015 3.507004 2.504883 1.217812 13 O 3.208260 1.217812 2.504883 3.507004 3.406015 14 C 3.494741 3.978770 2.953385 3.283903 4.392355 15 C 3.996509 4.392356 3.283903 2.953385 3.978769 16 H 4.236642 3.984639 2.753824 3.266049 4.588668 17 H 4.011374 4.984162 4.044861 4.403901 5.471406 18 H 4.649957 5.471407 4.403901 4.044861 4.984162 19 H 4.855043 4.588669 3.266050 2.753824 3.984639 20 H 2.501055 3.263511 2.996119 3.966403 4.689990 21 H 4.740867 3.379624 2.222309 1.089901 2.263349 22 H 3.954353 2.263349 1.089901 2.222309 3.379624 23 H 4.309645 4.689990 3.966403 2.996119 3.263510 11 12 13 14 15 11 O 0.000000 12 O 2.242953 0.000000 13 O 2.242953 4.449332 0.000000 14 C 4.723202 5.332640 4.654351 0.000000 15 C 4.723202 4.654351 5.332641 1.522492 0.000000 16 H 4.907591 5.620109 4.631776 1.123512 2.174716 17 H 5.758558 6.367272 5.529418 1.127490 2.163799 18 H 5.758558 5.529417 6.367273 2.163799 1.127490 19 H 4.907591 4.631776 5.620110 2.174716 1.123512 20 H 4.338038 5.781967 3.351507 2.197426 3.524866 21 H 3.379660 2.920337 4.566527 3.369132 2.670898 22 H 3.379660 4.566527 2.920337 2.670898 3.369133 23 H 4.338037 3.351505 5.781967 3.524866 2.197426 16 17 18 19 20 16 H 0.000000 17 H 1.797108 0.000000 18 H 2.886394 2.240270 0.000000 19 H 2.277259 2.886394 1.797108 0.000000 20 H 2.485058 2.556128 4.208434 4.187743 0.000000 21 H 3.284985 4.422877 3.654616 2.117321 4.580892 22 H 2.117321 3.654616 4.422877 3.284986 2.676632 23 H 4.187742 4.208434 2.556128 2.485058 4.989187 21 22 23 21 H 0.000000 22 H 2.770033 0.000000 23 H 2.676631 4.580892 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2179190 0.8108890 0.6274899 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3750825125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000294 0.000000 0.000053 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.757876854490E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.33D-08 NDo= 72 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 -0.000514865 -0.000117825 -0.000096647 2 6 -0.000514863 0.000117825 -0.000096649 3 6 -0.005169681 0.000560442 0.003623898 4 6 -0.005169682 -0.000560443 0.003623899 5 1 0.000072071 0.000011417 -0.000092386 6 1 0.000072072 -0.000011417 -0.000092387 7 6 0.002403589 -0.000025987 -0.001426994 8 6 0.004925057 -0.000090811 -0.004519015 9 6 0.004925056 0.000090809 -0.004519014 10 6 0.002403590 0.000025988 -0.001426996 11 8 0.000762828 0.000000001 0.001172169 12 8 0.000587951 -0.000060212 0.000735674 13 8 0.000587948 0.000060213 0.000735679 14 6 -0.002168510 0.000009672 0.001017198 15 6 -0.002168511 -0.000009671 0.001017200 16 1 0.000190526 -0.000039786 0.000169511 17 1 -0.000238502 0.000002959 -0.000301048 18 1 -0.000238503 -0.000002959 -0.000301047 19 1 0.000190526 0.000039786 0.000169511 20 1 -0.000784322 0.000047224 0.000559451 21 1 0.000315275 0.000002003 -0.000255729 22 1 0.000315275 -0.000002004 -0.000255729 23 1 -0.000784323 -0.000047224 0.000559451 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169682 RMS 0.001718524 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004785983 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.36399 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934067 -0.723164 1.410727 2 6 0 -0.934068 0.723164 1.410727 3 6 0 -1.574756 1.402682 0.440388 4 6 0 -1.574755 -1.402682 0.440387 5 1 0 -0.327585 -1.234172 2.174742 6 1 0 -0.327585 1.234171 2.174743 7 6 0 1.446252 1.136921 -0.287788 8 6 0 0.367672 0.676701 -1.214666 9 6 0 0.367672 -0.676700 -1.214666 10 6 0 1.446251 -1.136921 -0.287788 11 8 0 2.087476 0.000000 0.245061 12 8 0 1.868384 -2.224802 0.060387 13 8 0 1.868385 2.224801 0.060387 14 6 0 -2.520374 0.761206 -0.506044 15 6 0 -2.520374 -0.761205 -0.506044 16 1 0 -2.331772 1.137730 -1.547845 17 1 0 -3.552287 1.120591 -0.228702 18 1 0 -3.552287 -1.120590 -0.228701 19 1 0 -2.331773 -1.137729 -1.547846 20 1 0 -1.485815 2.497454 0.354267 21 1 0 -0.236319 -1.384996 -1.781566 22 1 0 -0.236318 1.384997 -1.781565 23 1 0 -1.485815 -2.497454 0.354266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446328 0.000000 3 C 2.423068 1.346768 0.000000 4 C 1.346768 2.423068 2.805364 0.000000 5 H 1.101213 2.186939 3.393585 2.142852 0.000000 6 H 2.186939 1.101213 2.142852 3.393585 2.468344 7 C 3.465658 2.953315 3.118870 4.013266 3.851315 8 C 3.247589 2.930764 2.653164 3.291817 3.952582 9 C 2.930763 3.247589 3.291817 2.653163 3.504603 10 C 2.953314 3.465658 4.013266 3.118870 3.036446 11 O 3.318353 3.318353 3.926526 3.926526 3.328568 12 O 3.454282 4.285750 5.015799 3.560265 3.205327 13 O 4.285750 3.454283 3.560266 5.015800 4.610561 14 C 2.897194 2.488338 1.483718 2.544079 3.997058 15 C 2.488338 2.897194 2.544079 1.483718 3.495517 16 H 3.764261 3.298272 2.143909 3.313584 4.847715 17 H 3.597531 3.114602 2.106629 3.274937 4.660488 18 H 3.114602 3.597531 3.274937 2.106629 4.023449 19 H 3.298272 3.764261 3.313584 2.143909 4.228916 20 H 3.434081 2.137437 1.101750 3.902100 4.310529 21 H 3.334008 3.888692 3.807839 2.593994 3.960233 22 H 3.888693 3.334008 2.593994 3.807840 4.745603 23 H 2.137437 3.434081 3.902100 1.101750 2.500302 6 7 8 9 10 6 H 0.000000 7 C 3.036447 0.000000 8 C 3.504604 1.494738 0.000000 9 C 3.952582 2.304704 1.353401 0.000000 10 C 3.851315 2.273842 2.304704 1.494738 0.000000 11 O 3.328569 1.409853 2.355091 2.355091 1.409853 12 O 4.610561 3.405965 3.506652 2.504898 1.217746 13 O 3.205328 1.217746 2.504898 3.506652 3.405965 14 C 3.495517 3.990353 2.974911 3.303109 4.402799 15 C 3.997058 4.402799 3.303109 2.974911 3.990353 16 H 4.228916 3.982614 2.758724 3.269581 4.586419 17 H 4.023449 4.998914 4.066355 4.423624 5.485000 18 H 4.660488 5.485001 4.423625 4.066354 4.998914 19 H 4.847716 4.586420 3.269582 2.758724 3.982614 20 H 2.500302 3.295496 3.035145 3.996526 4.713590 21 H 4.745603 3.379716 2.221885 1.089891 2.263615 22 H 3.960234 2.263615 1.089891 2.221885 3.379716 23 H 4.310529 4.713589 3.996526 3.035145 3.295495 11 12 13 14 15 11 O 0.000000 12 O 2.243178 0.000000 13 O 2.243178 4.449603 0.000000 14 C 4.730314 5.338378 4.660919 0.000000 15 C 4.730314 4.660918 5.338378 1.522411 0.000000 16 H 4.902928 5.615545 4.627035 1.123696 2.174138 17 H 5.769497 6.376432 5.539543 1.127351 2.164005 18 H 5.769497 5.539542 6.376433 2.164005 1.127351 19 H 4.902928 4.627035 5.615546 2.174138 1.123696 20 H 4.360918 5.799716 3.378070 2.196590 3.525522 21 H 3.380155 2.920246 4.566531 3.383792 2.689420 22 H 3.380155 4.566531 2.920246 2.689420 3.383792 23 H 4.360918 3.378069 5.799716 3.525522 2.196590 16 17 18 19 20 16 H 0.000000 17 H 1.797245 0.000000 18 H 2.886140 2.241181 0.000000 19 H 2.275459 2.886140 1.797245 0.000000 20 H 2.486469 2.550669 4.207184 4.189062 0.000000 21 H 3.287811 4.436778 3.671096 2.122898 4.603959 22 H 2.122898 3.671096 4.436778 3.287812 2.713040 23 H 4.189061 4.207185 2.550669 2.486469 4.994908 21 22 23 21 H 0.000000 22 H 2.769993 0.000000 23 H 2.713039 4.603960 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151867 0.8059554 0.6250580 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8610437392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000296 0.000000 0.000048 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.768725802440E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=3.23D-08 NDo= 72 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 -0.000656481 -0.000092347 -0.000031905 2 6 -0.000656479 0.000092348 -0.000031906 3 6 -0.004676308 0.000443059 0.003226694 4 6 -0.004676309 -0.000443060 0.003226696 5 1 0.000041147 0.000009181 -0.000074426 6 1 0.000041147 -0.000009181 -0.000074426 7 6 0.002216768 -0.000014372 -0.001280287 8 6 0.004542072 -0.000069052 -0.004070131 9 6 0.004542071 0.000069050 -0.004070130 10 6 0.002216769 0.000014373 -0.001280287 11 8 0.000805264 0.000000000 0.000916069 12 8 0.000677607 -0.000020683 0.000647834 13 8 0.000677604 0.000020684 0.000647840 14 6 -0.002098408 0.000011328 0.000984678 15 6 -0.002098409 -0.000011328 0.000984678 16 1 0.000150520 -0.000035173 0.000162637 17 1 -0.000218588 0.000003506 -0.000253641 18 1 -0.000218589 -0.000003506 -0.000253641 19 1 0.000150520 0.000035173 0.000162637 20 1 -0.000698141 0.000028678 0.000497743 21 1 0.000317182 0.000004368 -0.000267235 22 1 0.000317182 -0.000004368 -0.000267235 23 1 -0.000698141 -0.000028678 0.000497743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676309 RMS 0.001567281 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 = 0.000000307 at pt 68 Maximum DWI gradient std dev = 0.004904070 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.62280 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936172 -0.723393 1.410824 2 6 0 -0.936172 0.723393 1.410824 3 6 0 -1.588091 1.403820 0.449439 4 6 0 -1.588091 -1.403820 0.449439 5 1 0 -0.326448 -1.233927 2.172586 6 1 0 -0.326448 1.233926 2.172587 7 6 0 1.452585 1.136854 -0.291420 8 6 0 0.380688 0.676419 -1.226289 9 6 0 0.380687 -0.676418 -1.226290 10 6 0 1.452585 -1.136854 -0.291420 11 8 0 2.089363 0.000000 0.246902 12 8 0 1.870008 -2.224870 0.061762 13 8 0 1.870010 2.224870 0.061762 14 6 0 -2.526463 0.761171 -0.503127 15 6 0 -2.526463 -0.761171 -0.503127 16 1 0 -2.326780 1.136875 -1.543350 17 1 0 -3.560894 1.121069 -0.236629 18 1 0 -3.560895 -1.121068 -0.236629 19 1 0 -2.326781 -1.136875 -1.543350 20 1 0 -1.509098 2.499926 0.370690 21 1 0 -0.225372 -1.384830 -1.790841 22 1 0 -0.225372 1.384831 -1.790840 23 1 0 -1.509098 -2.499926 0.370689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446786 0.000000 3 C 2.423695 1.346195 0.000000 4 C 1.346195 2.423695 2.807641 0.000000 5 H 1.101222 2.187040 3.393920 2.142392 0.000000 6 H 2.187040 1.101222 2.142392 3.393920 2.467853 7 C 3.473372 2.962220 3.140996 4.031081 3.854464 8 C 3.263121 2.947998 2.685753 3.318365 3.962552 9 C 2.947998 3.263121 3.318365 2.685753 3.516136 10 C 2.962219 3.473372 4.031080 3.140995 3.040676 11 O 3.321426 3.321426 3.941497 3.941497 3.326707 12 O 3.456740 4.287992 5.027539 3.575314 3.203431 13 O 4.287992 3.456741 3.575315 5.027539 4.609044 14 C 2.897613 2.488706 1.483550 2.544624 3.997489 15 C 2.488706 2.897613 2.544624 1.483550 3.496141 16 H 3.757863 3.291186 2.141992 3.312402 4.840477 17 H 3.606288 3.124327 2.107746 3.276844 4.670328 18 H 3.124327 3.606287 3.276844 2.107746 4.034687 19 H 3.291186 3.757863 3.312402 2.141992 4.221248 20 H 3.435100 2.136865 1.101766 3.905339 4.311281 21 H 3.345653 3.898782 3.827849 2.622254 3.967587 22 H 3.898782 3.345653 2.622254 3.827849 4.751511 23 H 2.136865 3.435100 3.905339 1.101766 2.499649 6 7 8 9 10 6 H 0.000000 7 C 3.040677 0.000000 8 C 3.516137 1.494974 0.000000 9 C 3.962552 2.304539 1.352837 0.000000 10 C 3.854464 2.273708 2.304539 1.494974 0.000000 11 O 3.326707 1.409863 2.355293 2.355293 1.409863 12 O 4.609043 3.405902 3.506370 2.504967 1.217686 13 O 3.203433 1.217686 2.504967 3.506370 3.405902 14 C 3.496141 4.002347 2.996944 3.322822 4.413631 15 C 3.997489 4.413631 3.322823 2.996943 4.002346 16 H 4.221248 3.981323 2.764585 3.273979 4.584842 17 H 4.034687 5.013804 4.088179 4.443698 5.498745 18 H 4.670328 5.498745 4.443699 4.088179 5.013804 19 H 4.840477 4.584843 3.273980 2.764585 3.981323 20 H 2.499649 3.326849 3.073567 4.026263 4.736678 21 H 4.751511 3.379748 2.221435 1.089896 2.263911 22 H 3.967587 2.263911 1.089896 2.221435 3.379748 23 H 4.311281 4.736678 4.026263 3.073566 3.326848 11 12 13 14 15 11 O 0.000000 12 O 2.243310 0.000000 13 O 2.243310 4.449741 0.000000 14 C 4.737907 5.344577 4.668028 0.000000 15 C 4.737907 4.668027 5.344578 1.522342 0.000000 16 H 4.898960 5.611662 4.623112 1.123874 2.173595 17 H 5.780658 6.385848 5.549967 1.127207 2.164231 18 H 5.780658 5.549966 6.385849 2.164231 1.127207 19 H 4.898960 4.623112 5.611663 2.173595 1.123874 20 H 4.383363 5.817001 3.404330 2.195872 3.526094 21 H 3.380554 2.920347 4.566475 3.399786 2.709645 22 H 3.380554 4.566475 2.920346 2.709646 3.399787 23 H 4.383363 3.404328 5.817001 3.526094 2.195872 16 17 18 19 20 16 H 0.000000 17 H 1.797445 0.000000 18 H 2.885978 2.242137 0.000000 19 H 2.273750 2.885978 1.797445 0.000000 20 H 2.487983 2.545575 4.205984 4.190283 0.000000 21 H 3.291833 4.452057 3.689289 2.130411 4.627256 22 H 2.130411 3.689290 4.452058 3.291834 2.750201 23 H 4.190283 4.205985 2.545575 2.487983 4.999852 21 22 23 21 H 0.000000 22 H 2.769661 0.000000 23 H 2.750200 4.627256 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2125231 0.8008770 0.6225438 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3375919682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000297 0.000000 0.000044 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.778635637771E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.13D-08 NDo= 72 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 -0.000787021 -0.000073056 0.000041981 2 6 -0.000787020 0.000073057 0.000041980 3 6 -0.004246483 0.000351748 0.002888350 4 6 -0.004246484 -0.000351749 0.002888350 5 1 0.000014541 0.000007673 -0.000057430 6 1 0.000014541 -0.000007673 -0.000057430 7 6 0.002054173 -0.000006704 -0.001158552 8 6 0.004209764 -0.000052443 -0.003691676 9 6 0.004209763 0.000052441 -0.003691674 10 6 0.002054174 0.000006704 -0.001158554 11 8 0.000839159 0.000000000 0.000706709 12 8 0.000743867 0.000008941 0.000562366 13 8 0.000743864 -0.000008941 0.000562370 14 6 -0.002019917 0.000012437 0.000950759 15 6 -0.002019919 -0.000012437 0.000950760 16 1 0.000117493 -0.000031239 0.000155206 17 1 -0.000201292 0.000003791 -0.000213864 18 1 -0.000201292 -0.000003791 -0.000213864 19 1 0.000117492 0.000031239 0.000155206 20 1 -0.000621610 0.000015438 0.000442805 21 1 0.000316909 0.000005602 -0.000273302 22 1 0.000316909 -0.000005602 -0.000273302 23 1 -0.000621610 -0.000015438 0.000442805 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246484 RMS 0.001438426 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004935388 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 3.88160 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938863 -0.723582 1.411177 2 6 0 -0.938863 0.723582 1.411177 3 6 0 -1.601295 1.404803 0.458275 4 6 0 -1.601295 -1.404803 0.458274 5 1 0 -0.326194 -1.233702 2.170859 6 1 0 -0.326194 1.233701 2.170860 7 6 0 1.458989 1.136803 -0.295011 8 6 0 0.393840 0.676174 -1.237810 9 6 0 0.393840 -0.676174 -1.237810 10 6 0 1.458989 -1.136803 -0.295011 11 8 0 2.091482 0.000000 0.248446 12 8 0 1.871909 -2.224882 0.063052 13 8 0 1.871911 2.224881 0.063052 14 6 0 -2.532828 0.761143 -0.500067 15 6 0 -2.532828 -0.761143 -0.500067 16 1 0 -2.322499 1.136063 -1.538660 17 1 0 -3.569525 1.121561 -0.243890 18 1 0 -3.569525 -1.121561 -0.243890 19 1 0 -2.322500 -1.136062 -1.538661 20 1 0 -1.531684 2.502040 0.386600 21 1 0 -0.213467 -1.384560 -1.801082 22 1 0 -0.213467 1.384561 -1.801082 23 1 0 -1.531684 -2.502040 0.386598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447164 0.000000 3 C 2.424224 1.345697 0.000000 4 C 1.345697 2.424224 2.809607 0.000000 5 H 1.101228 2.187107 3.394191 2.141986 0.000000 6 H 2.187107 1.101228 2.141986 3.394191 2.467402 7 C 3.481639 2.971789 3.163006 4.048771 3.858327 8 C 3.279108 2.965717 2.718119 3.344807 3.973047 9 C 2.965717 3.279108 3.344807 2.718118 3.528217 10 C 2.971788 3.481638 4.048771 3.163005 3.045781 11 O 3.325433 3.325433 3.956527 3.956527 3.326086 12 O 3.460026 4.290841 5.039242 3.590526 3.202647 13 O 4.290842 3.460028 3.590527 5.039243 4.608287 14 C 2.897927 2.488973 1.483399 2.545092 3.997810 15 C 2.488973 2.897927 2.545092 1.483399 3.496626 16 H 3.751569 3.284224 2.140119 3.311176 4.833379 17 H 3.614441 3.133371 2.108836 3.278640 4.679473 18 H 3.133371 3.614440 3.278640 2.108836 4.045094 19 H 3.284225 3.751569 3.311176 2.140119 4.213705 20 H 3.435961 2.136377 1.101776 3.908121 4.311908 21 H 3.358824 3.910124 3.848547 2.651635 3.976403 22 H 3.910124 3.358824 2.651635 3.848547 4.758605 23 H 2.136377 3.435961 3.908120 1.101776 2.499095 6 7 8 9 10 6 H 0.000000 7 C 3.045782 0.000000 8 C 3.528217 1.495190 0.000000 9 C 3.973047 2.304409 1.352348 0.000000 10 C 3.858327 2.273607 2.304409 1.495190 0.000000 11 O 3.326087 1.409863 2.355453 2.355453 1.409863 12 O 4.608287 3.405824 3.506146 2.505081 1.217632 13 O 3.202648 1.217632 2.505081 3.506146 3.405824 14 C 3.496626 4.014695 3.019416 3.342982 4.424799 15 C 3.997810 4.424800 3.342983 3.019416 4.014695 16 H 4.213705 3.980744 2.771373 3.279209 4.583911 17 H 4.045094 5.028797 4.110293 4.464077 5.512601 18 H 4.679473 5.512602 4.464078 4.110293 5.028797 19 H 4.833379 4.583911 3.279210 2.771373 3.980744 20 H 2.499095 3.357468 3.111291 4.055538 4.759191 21 H 4.758605 3.379739 2.220974 1.089912 2.264231 22 H 3.976404 2.264231 1.089912 2.220974 3.379739 23 H 4.311908 4.759191 4.055538 3.111291 3.357467 11 12 13 14 15 11 O 0.000000 12 O 2.243364 0.000000 13 O 2.243364 4.449763 0.000000 14 C 4.745930 5.351183 4.675613 0.000000 15 C 4.745930 4.675612 5.351184 1.522285 0.000000 16 H 4.895673 5.608431 4.619966 1.124046 2.173086 17 H 5.792003 6.395475 5.560643 1.127062 2.164472 18 H 5.792002 5.560642 6.395476 2.164472 1.127062 19 H 4.895674 4.619965 5.608432 2.173086 1.124046 20 H 4.405295 5.833774 3.430154 2.195265 3.526588 21 H 3.380882 2.920605 4.566384 3.417034 2.731433 22 H 3.380882 4.566384 2.920605 2.731433 3.417034 23 H 4.405294 3.430153 5.833774 3.526588 2.195265 16 17 18 19 20 16 H 0.000000 17 H 1.797697 0.000000 18 H 2.885891 2.243122 0.000000 19 H 2.272125 2.885891 1.797697 0.000000 20 H 2.489560 2.540873 4.204853 4.191396 0.000000 21 H 3.297032 4.468626 3.709062 2.139775 4.650732 22 H 2.139775 3.709062 4.468626 3.297033 2.787903 23 H 4.191396 4.204854 2.540873 2.489560 5.004079 21 22 23 21 H 0.000000 22 H 2.769122 0.000000 23 H 2.787903 4.650732 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2099085 0.7956686 0.6199552 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8050621603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000296 0.000000 0.000040 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.787744008747E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.04D-08 NDo= 72 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 -0.000904254 -0.000057986 0.000122648 2 6 -0.000904253 0.000057987 0.000122647 3 6 -0.003871508 0.000279578 0.002599782 4 6 -0.003871509 -0.000279579 0.002599782 5 1 -0.000008550 0.000006550 -0.000041139 6 1 -0.000008550 -0.000006550 -0.000041140 7 6 0.001913547 -0.000001786 -0.001059274 8 6 0.003921133 -0.000039612 -0.003372327 9 6 0.003921132 0.000039611 -0.003372325 10 6 0.001913548 0.000001786 -0.001059274 11 8 0.000861874 0.000000000 0.000538553 12 8 0.000789405 0.000029874 0.000479818 13 8 0.000789402 -0.000029874 0.000479822 14 6 -0.001935739 0.000012937 0.000915125 15 6 -0.001935740 -0.000012937 0.000915126 16 1 0.000090459 -0.000027844 0.000147469 17 1 -0.000186100 0.000003929 -0.000180726 18 1 -0.000186100 -0.000003928 -0.000180726 19 1 0.000090458 0.000027844 0.000147468 20 1 -0.000554367 0.000006238 0.000394422 21 1 0.000315039 0.000006181 -0.000275077 22 1 0.000315039 -0.000006181 -0.000275077 23 1 -0.000554367 -0.000006239 0.000394422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921133 RMS 0.001328484 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004878464 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.14040 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942163 -0.723737 1.411841 2 6 0 -0.942163 0.723737 1.411841 3 6 0 -1.614338 1.405647 0.466899 4 6 0 -1.614338 -1.405647 0.466898 5 1 0 -0.326846 -1.233491 2.169631 6 1 0 -0.326847 1.233491 2.169632 7 6 0 1.465459 1.136764 -0.298577 8 6 0 0.407115 0.675963 -1.249237 9 6 0 0.407114 -0.675962 -1.249238 10 6 0 1.465458 -1.136764 -0.298577 11 8 0 2.093815 0.000000 0.249719 12 8 0 1.874058 -2.224846 0.064233 13 8 0 1.874060 2.224846 0.064233 14 6 0 -2.539415 0.761120 -0.496888 15 6 0 -2.539415 -0.761120 -0.496888 16 1 0 -2.318888 1.135291 -1.533816 17 1 0 -3.578147 1.122060 -0.250518 18 1 0 -3.578147 -1.122059 -0.250518 19 1 0 -2.318888 -1.135290 -1.533816 20 1 0 -1.553504 2.503828 0.401947 21 1 0 -0.200679 -1.384223 -1.812188 22 1 0 -0.200678 1.384225 -1.812187 23 1 0 -1.553504 -2.503828 0.401946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447475 0.000000 3 C 2.424667 1.345264 0.000000 4 C 1.345264 2.424667 2.811293 0.000000 5 H 1.101231 2.187145 3.394405 2.141628 0.000000 6 H 2.187145 1.101231 2.141628 3.394405 2.466982 7 C 3.490507 2.982074 3.184870 4.066320 3.862968 8 C 3.295610 2.983986 2.750242 3.371126 3.984140 9 C 2.983985 3.295610 3.371126 2.750242 3.540932 10 C 2.982073 3.490507 4.066319 3.184870 3.051846 11 O 3.330388 3.330389 3.971576 3.971575 3.326735 12 O 3.464170 4.294333 5.050894 3.605847 3.203040 13 O 4.294333 3.464172 3.605849 5.050894 4.608338 14 C 2.898148 2.489148 1.483262 2.545492 3.998032 15 C 2.489148 2.898148 2.545492 1.483262 3.496987 16 H 3.745430 3.277444 2.138303 3.309926 4.826477 17 H 3.621990 3.141736 2.109894 3.280325 4.687931 18 H 3.141736 3.621990 3.280324 2.109894 4.054688 19 H 3.277445 3.745431 3.309926 2.138303 4.206352 20 H 3.436684 2.135965 1.101781 3.910487 4.312418 21 H 3.373484 3.922710 3.869889 2.682000 3.986667 22 H 3.922711 3.373485 2.682000 3.869889 4.766889 23 H 2.135965 3.436684 3.910487 1.101781 2.498630 6 7 8 9 10 6 H 0.000000 7 C 3.051847 0.000000 8 C 3.540932 1.495389 0.000000 9 C 3.984140 2.304306 1.351925 0.000000 10 C 3.862968 2.273529 2.304306 1.495389 0.000000 11 O 3.326735 1.409856 2.355580 2.355580 1.409856 12 O 4.608338 3.405732 3.505969 2.505229 1.217582 13 O 3.203042 1.217582 2.505229 3.505969 3.405732 14 C 3.496987 4.027338 3.042256 3.363521 4.436249 15 C 3.998032 4.436250 3.363521 3.042256 4.027338 16 H 4.206352 3.980841 2.779039 3.285226 4.583593 17 H 4.054688 5.043856 4.132645 4.484711 5.526531 18 H 4.687930 5.526532 4.484711 4.132645 5.043856 19 H 4.826477 4.583594 3.285227 2.779039 3.980841 20 H 2.498630 3.387290 3.148258 4.084299 4.781086 21 H 4.766889 3.379706 2.220516 1.089935 2.264568 22 H 3.986668 2.264568 1.089935 2.220516 3.379706 23 H 4.312418 4.781086 4.084299 3.148257 3.387289 11 12 13 14 15 11 O 0.000000 12 O 2.243354 0.000000 13 O 2.243354 4.449691 0.000000 14 C 4.754319 5.358134 4.683600 0.000000 15 C 4.754319 4.683599 5.358135 1.522240 0.000000 16 H 4.893039 5.605807 4.617543 1.124214 2.172608 17 H 5.803483 6.405262 5.571513 1.126916 2.164723 18 H 5.803483 5.571512 6.405263 2.164723 1.126916 19 H 4.893040 4.617542 5.605808 2.172608 1.124214 20 H 4.426654 5.850008 3.455442 2.194756 3.527011 21 H 3.381159 2.920982 4.566276 3.435433 2.754625 22 H 3.381159 4.566276 2.920982 2.754626 3.435434 23 H 4.426654 3.455440 5.850008 3.527011 2.194756 16 17 18 19 20 16 H 0.000000 17 H 1.797989 0.000000 18 H 2.885865 2.244119 0.000000 19 H 2.270581 2.885865 1.797989 0.000000 20 H 2.491161 2.536567 4.203801 4.192395 0.000000 21 H 3.303370 4.486375 3.730259 2.150876 4.674342 22 H 2.150876 3.730259 4.486375 3.303371 2.825958 23 H 4.192394 4.203801 2.536567 2.491161 5.007656 21 22 23 21 H 0.000000 22 H 2.768448 0.000000 23 H 2.825958 4.674342 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2073235 0.7903478 0.6173016 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.2640141124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000294 0.000000 0.000037 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.796167073968E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.94D-08 NDo= 72 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 -0.001007488 -0.000045880 0.000207263 2 6 -0.001007487 0.000045880 0.000207262 3 6 -0.003543261 0.000221938 0.002352776 4 6 -0.003543261 -0.000221938 0.002352776 5 1 -0.000028700 0.000005633 -0.000025511 6 1 -0.000028700 -0.000005633 -0.000025511 7 6 0.001791524 0.000001249 -0.000978731 8 6 0.003669554 -0.000029605 -0.003101933 9 6 0.003669553 0.000029604 -0.003101931 10 6 0.001791524 -0.000001249 -0.000978732 11 8 0.000872779 0.000000000 0.000405193 12 8 0.000817650 0.000043611 0.000400584 13 8 0.000817647 -0.000043610 0.000400587 14 6 -0.001847894 0.000012910 0.000877993 15 6 -0.001847895 -0.000012909 0.000877994 16 1 0.000068438 -0.000024871 0.000139625 17 1 -0.000172590 0.000003963 -0.000153178 18 1 -0.000172590 -0.000003963 -0.000153178 19 1 0.000068438 0.000024870 0.000139625 20 1 -0.000495535 0.000000055 0.000351998 21 1 0.000311914 0.000006421 -0.000273484 22 1 0.000311914 -0.000006421 -0.000273485 23 1 -0.000495535 -0.000000055 0.000351998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669554 RMS 0.001234250 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004742175 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 4.39921 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946079 -0.723865 1.412865 2 6 0 -0.946080 0.723865 1.412865 3 6 0 -1.627193 1.406364 0.475315 4 6 0 -1.627193 -1.406364 0.475314 5 1 0 -0.328422 -1.233295 2.168967 6 1 0 -0.328422 1.233294 2.168968 7 6 0 1.471989 1.136734 -0.302133 8 6 0 0.420497 0.675779 -1.260580 9 6 0 0.420497 -0.675778 -1.260581 10 6 0 1.471988 -1.136734 -0.302133 11 8 0 2.096337 0.000000 0.250752 12 8 0 1.876426 -2.224774 0.065282 13 8 0 1.876428 2.224774 0.065283 14 6 0 -2.546168 0.761101 -0.493614 15 6 0 -2.546169 -0.761101 -0.493614 16 1 0 -2.315897 1.134559 -1.528855 17 1 0 -3.586728 1.122558 -0.256551 18 1 0 -3.586728 -1.122557 -0.256551 19 1 0 -2.315898 -1.134559 -1.528856 20 1 0 -1.574513 2.505323 0.416703 21 1 0 -0.187088 -1.383849 -1.824049 22 1 0 -0.187087 1.383850 -1.824049 23 1 0 -1.574512 -2.505323 0.416702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447729 0.000000 3 C 2.425034 1.344887 0.000000 4 C 1.344887 2.425034 2.812728 0.000000 5 H 1.101231 2.187159 3.394564 2.141313 0.000000 6 H 2.187159 1.101231 2.141313 3.394564 2.466589 7 C 3.500014 2.993115 3.206564 4.083712 3.868443 8 C 3.312679 3.002858 2.782108 3.397306 3.995903 9 C 3.002858 3.312679 3.397305 2.782107 3.554364 10 C 2.993114 3.500014 4.083711 3.206563 3.058944 11 O 3.336283 3.336283 3.986598 3.986597 3.328666 12 O 3.469185 4.298487 5.062474 3.621225 3.204665 13 O 4.298487 3.469186 3.621226 5.062474 4.609239 14 C 2.898288 2.489244 1.483140 2.545829 3.998169 15 C 2.489244 2.898288 2.545829 1.483140 3.497243 16 H 3.739500 3.270901 2.136560 3.308671 4.819822 17 H 3.628946 3.149433 2.110912 3.281897 4.695715 18 H 3.149433 3.628946 3.281897 2.110912 4.063491 19 H 3.270901 3.739500 3.308671 2.136560 4.199251 20 H 3.437284 2.135618 1.101781 3.912481 4.312822 21 H 3.389581 3.936514 3.891821 2.713205 3.998353 22 H 3.936514 3.389582 2.713206 3.891821 4.776359 23 H 2.135618 3.437284 3.912481 1.101781 2.498246 6 7 8 9 10 6 H 0.000000 7 C 3.058945 0.000000 8 C 3.554364 1.495572 0.000000 9 C 3.995903 2.304226 1.351557 0.000000 10 C 3.868443 2.273468 2.304226 1.495572 0.000000 11 O 3.328667 1.409843 2.355683 2.355683 1.409843 12 O 4.609239 3.405628 3.505831 2.505400 1.217536 13 O 3.204666 1.217536 2.505400 3.505830 3.405628 14 C 3.497243 4.040217 3.065391 3.384371 4.447924 15 C 3.998169 4.447925 3.384371 3.065391 4.040217 16 H 4.199250 3.981574 2.787527 3.291982 4.583852 17 H 4.063491 5.058942 4.155182 4.505545 5.540495 18 H 4.695714 5.540495 4.505546 4.155182 5.058941 19 H 4.819822 4.583853 3.291983 2.787527 3.981574 20 H 2.498246 3.416274 3.184427 4.112511 4.802340 21 H 4.776358 3.379660 2.220073 1.089964 2.264912 22 H 3.998353 2.264912 1.089964 2.220073 3.379660 23 H 4.312822 4.802340 4.112511 3.184427 3.416274 11 12 13 14 15 11 O 0.000000 12 O 2.243296 0.000000 13 O 2.243296 4.449547 0.000000 14 C 4.763004 5.365367 4.691914 0.000000 15 C 4.763004 4.691913 5.365368 1.522202 0.000000 16 H 4.891016 5.603746 4.615781 1.124375 2.172159 17 H 5.815042 6.415158 5.582519 1.126771 2.164979 18 H 5.815042 5.582518 6.415159 2.164979 1.126771 19 H 4.891016 4.615780 5.603747 2.172159 1.124375 20 H 4.447395 5.865688 3.480114 2.194334 3.527367 21 H 3.381400 2.921441 4.566161 3.454871 2.779053 22 H 3.381400 4.566161 2.921441 2.779053 3.454871 23 H 4.447394 3.480112 5.865688 3.527367 2.194334 16 17 18 19 20 16 H 0.000000 17 H 1.798308 0.000000 18 H 2.885887 2.245115 0.000000 19 H 2.269118 2.885887 1.798308 0.000000 20 H 2.492758 2.532651 4.202832 4.193279 0.000000 21 H 3.310793 4.505183 3.752716 2.163589 4.698040 22 H 2.163589 3.752716 4.505184 3.310794 2.864196 23 H 4.193279 4.202832 2.532651 2.492758 5.010646 21 22 23 21 H 0.000000 22 H 2.767699 0.000000 23 H 2.864196 4.698040 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2047497 0.7849330 0.6145936 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7151920720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000292 0.000000 0.000036 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.804001167871E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.23D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.51D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.85D-08 NDo= 72 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 -0.001096985 -0.000035954 0.000292995 2 6 -0.001096985 0.000035954 0.000292995 3 6 -0.003254403 0.000175675 0.002140102 4 6 -0.003254403 -0.000175675 0.002140102 5 1 -0.000046314 0.000004844 -0.000010597 6 1 -0.000046313 -0.000004844 -0.000010597 7 6 0.001684695 0.000003008 -0.000913148 8 6 0.003448891 -0.000021749 -0.002871531 9 6 0.003448890 0.000021748 -0.002871530 10 6 0.001684696 -0.000003008 -0.000913148 11 8 0.000872483 0.000000000 0.000300368 12 8 0.000832141 0.000051708 0.000325040 13 8 0.000832139 -0.000051708 0.000325044 14 6 -0.001758035 0.000012502 0.000839855 15 6 -0.001758036 -0.000012501 0.000839856 16 1 0.000050540 -0.000022223 0.000131820 17 1 -0.000160428 0.000003907 -0.000130238 18 1 -0.000160428 -0.000003907 -0.000130238 19 1 0.000050540 0.000022223 0.000131820 20 1 -0.000444067 -0.000003904 0.000314795 21 1 0.000307724 0.000006510 -0.000269279 22 1 0.000307724 -0.000006510 -0.000269280 23 1 -0.000444067 0.000003904 0.000314795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448891 RMS 0.001152908 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 = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004542789 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.65801 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950610 -0.723969 1.414291 2 6 0 -0.950610 0.723968 1.414291 3 6 0 -1.639837 1.406968 0.483529 4 6 0 -1.639837 -1.406968 0.483529 5 1 0 -0.330927 -1.233111 2.168924 6 1 0 -0.330928 1.233111 2.168925 7 6 0 1.478572 1.136710 -0.305694 8 6 0 0.433974 0.675619 -1.271847 9 6 0 0.433974 -0.675618 -1.271848 10 6 0 1.478572 -1.136710 -0.305694 11 8 0 2.099015 0.000000 0.251576 12 8 0 1.878984 -2.224676 0.066182 13 8 0 1.878985 2.224676 0.066182 14 6 0 -2.553034 0.761086 -0.490270 15 6 0 -2.553034 -0.761086 -0.490270 16 1 0 -2.313477 1.133869 -1.523815 17 1 0 -3.595236 1.123049 -0.262031 18 1 0 -3.595236 -1.123048 -0.262031 19 1 0 -2.313478 -1.133868 -1.523816 20 1 0 -1.594684 2.506559 0.430847 21 1 0 -0.172779 -1.383460 -1.836558 22 1 0 -0.172778 1.383461 -1.836557 23 1 0 -1.594684 -2.506559 0.430846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447937 0.000000 3 C 2.425334 1.344559 0.000000 4 C 1.344559 2.425334 2.813937 0.000000 5 H 1.101229 2.187153 3.394675 2.141034 0.000000 6 H 2.187153 1.101229 2.141034 3.394675 2.466222 7 C 3.510186 3.004935 3.228063 4.100933 3.874800 8 C 3.330354 3.022375 2.813701 3.423333 4.008395 9 C 3.022375 3.330354 3.423333 2.813701 3.568583 10 C 3.004934 3.510185 4.100933 3.228063 3.067135 11 O 3.343090 3.343091 4.001547 4.001547 3.331878 12 O 3.475072 4.303314 5.073965 3.636609 3.207559 13 O 4.303314 3.475073 3.636611 5.073966 4.611023 14 C 2.898362 2.489276 1.483030 2.546110 3.998237 15 C 2.489276 2.898362 2.546110 1.483030 3.497411 16 H 3.733823 3.264643 2.134902 3.307427 4.813463 17 H 3.635324 3.156480 2.111885 3.283357 4.702845 18 H 3.156480 3.635323 3.283357 2.111885 4.071532 19 H 3.264643 3.733823 3.307428 2.134902 4.192456 20 H 3.437775 2.135327 1.101777 3.914142 4.313134 21 H 3.407047 3.951493 3.914276 2.745107 4.011421 22 H 3.951493 3.407047 2.745108 3.914276 4.786997 23 H 2.135327 3.437775 3.914142 1.101777 2.497932 6 7 8 9 10 6 H 0.000000 7 C 3.067136 0.000000 8 C 3.568583 1.495742 0.000000 9 C 4.008395 2.304164 1.351236 0.000000 10 C 3.874800 2.273420 2.304164 1.495742 0.000000 11 O 3.331878 1.409826 2.355767 2.355767 1.409826 12 O 4.611022 3.405516 3.505722 2.505585 1.217494 13 O 3.207560 1.217494 2.505585 3.505722 3.405516 14 C 3.497411 4.053272 3.088752 3.405466 4.459770 15 C 3.998237 4.459770 3.405467 3.088752 4.053272 16 H 4.192455 3.982897 2.796779 3.299427 4.584647 17 H 4.071532 5.074015 4.177853 4.526529 5.554453 18 H 4.702844 5.554453 4.526530 4.177853 5.074014 19 H 4.813463 4.584647 3.299428 2.796779 3.982897 20 H 2.497932 3.444399 3.219777 4.140153 4.822945 21 H 4.786997 3.379609 2.219651 1.089994 2.265256 22 H 4.011421 2.265256 1.089994 2.219651 3.379609 23 H 4.313134 4.822945 4.140153 3.219777 3.444398 11 12 13 14 15 11 O 0.000000 12 O 2.243205 0.000000 13 O 2.243205 4.449352 0.000000 14 C 4.771913 5.372821 4.700482 0.000000 15 C 4.771913 4.700481 5.372821 1.522172 0.000000 16 H 4.889557 5.602200 4.614618 1.124531 2.171740 17 H 5.826623 6.425113 5.593604 1.126630 2.165235 18 H 5.826623 5.593603 6.425114 2.165235 1.126630 19 H 4.889557 4.614617 5.602201 2.171740 1.124531 20 H 4.467481 5.880811 3.504115 2.193984 3.527661 21 H 3.381613 2.921950 4.566048 3.475224 2.804542 22 H 3.381613 4.566048 2.921950 2.804542 3.475225 23 H 4.467481 3.504113 5.880811 3.527661 2.193984 16 17 18 19 20 16 H 0.000000 17 H 1.798644 0.000000 18 H 2.885945 2.246097 0.000000 19 H 2.267737 2.885945 1.798644 0.000000 20 H 2.494323 2.529108 4.201944 4.194053 0.000000 21 H 3.319238 4.524924 3.776263 2.177773 4.721778 22 H 2.177773 3.776263 4.524924 3.319239 2.902462 23 H 4.194052 4.201945 2.529108 2.494323 5.013117 21 22 23 21 H 0.000000 22 H 2.766921 0.000000 23 H 2.902462 4.721778 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2021715 0.7794434 0.6118415 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1594753005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000290 0.000000 0.000036 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.811325256443E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.75D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.48D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-09 Max=2.77D-08 NDo= 72 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 -0.001173464 -0.000027713 0.000377309 2 6 -0.001173463 0.000027714 0.000377309 3 6 -0.002998579 0.000138524 0.001955603 4 6 -0.002998579 -0.000138524 0.001955602 5 1 -0.000061717 0.000004148 0.000003503 6 1 -0.000061717 -0.000004148 0.000003503 7 6 0.001590071 0.000003910 -0.000859207 8 6 0.003253643 -0.000015561 -0.002673359 9 6 0.003253642 0.000015560 -0.002673357 10 6 0.001590071 -0.000003910 -0.000859207 11 8 0.000862311 0.000000000 0.000218445 12 8 0.000836164 0.000055602 0.000253575 13 8 0.000836162 -0.000055602 0.000253578 14 6 -0.001667552 0.000011850 0.000801252 15 6 -0.001667553 -0.000011849 0.000801253 16 1 0.000035995 -0.000019836 0.000124153 17 1 -0.000149369 0.000003770 -0.000111048 18 1 -0.000149369 -0.000003770 -0.000111048 19 1 0.000035995 0.000019836 0.000124153 20 1 -0.000398921 -0.000006242 0.000282072 21 1 0.000302573 0.000006544 -0.000263077 22 1 0.000302573 -0.000006544 -0.000263077 23 1 -0.000398921 0.000006242 0.000282072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253643 RMS 0.001082071 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 = 0.000000112 at pt 68 Maximum DWI gradient std dev = 0.004300817 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 4.91682 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955746 -0.724053 1.416149 2 6 0 -0.955746 0.724053 1.416149 3 6 0 -1.652253 1.407472 0.491548 4 6 0 -1.652253 -1.407472 0.491547 5 1 0 -0.334360 -1.232941 2.169545 6 1 0 -0.334360 1.232941 2.169545 7 6 0 1.485203 1.136690 -0.309272 8 6 0 0.447532 0.675479 -1.283045 9 6 0 0.447531 -0.675478 -1.283046 10 6 0 1.485202 -1.136690 -0.309272 11 8 0 2.101819 0.000000 0.252219 12 8 0 1.881705 -2.224561 0.066915 13 8 0 1.881707 2.224561 0.066915 14 6 0 -2.559964 0.761073 -0.486879 15 6 0 -2.559964 -0.761073 -0.486879 16 1 0 -2.311579 1.133220 -1.518729 17 1 0 -3.603644 1.123527 -0.267000 18 1 0 -3.603644 -1.123527 -0.267000 19 1 0 -2.311580 -1.133220 -1.518730 20 1 0 -1.614007 2.507567 0.444372 21 1 0 -0.157839 -1.383073 -1.849605 22 1 0 -0.157838 1.383074 -1.849604 23 1 0 -1.614007 -2.507567 0.444370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448106 0.000000 3 C 2.425574 1.344274 0.000000 4 C 1.344274 2.425574 2.814944 0.000000 5 H 1.101223 2.187133 3.394746 2.140789 0.000000 6 H 2.187133 1.101223 2.140789 3.394746 2.465882 7 C 3.521033 3.017545 3.249348 4.117972 3.882073 8 C 3.348660 3.042565 2.845011 3.449196 4.021666 9 C 3.042564 3.348660 3.449196 2.845011 3.583643 10 C 3.017544 3.521032 4.117972 3.249347 3.076459 11 O 3.350775 3.350775 4.016381 4.016380 3.336353 12 O 3.481822 4.308815 5.085355 3.651959 3.211745 13 O 4.308816 3.481823 3.651961 5.085356 4.613710 14 C 2.898384 2.489257 1.482932 2.546340 3.998249 15 C 2.489257 2.898384 2.546340 1.482932 3.497507 16 H 3.728439 3.258714 2.133340 3.306212 4.807440 17 H 3.641141 3.162900 2.112806 3.284704 4.709343 18 H 3.162900 3.641141 3.284703 2.112806 4.078841 19 H 3.258714 3.728440 3.306213 2.133340 4.186014 20 H 3.438172 2.135084 1.101770 3.915510 4.313365 21 H 3.425801 3.967592 3.937183 2.777563 4.025824 22 H 3.967592 3.425801 2.777564 3.937183 4.798776 23 H 2.135084 3.438172 3.915510 1.101770 2.497678 6 7 8 9 10 6 H 0.000000 7 C 3.076460 0.000000 8 C 3.583643 1.495898 0.000000 9 C 4.021666 2.304116 1.350957 0.000000 10 C 3.882073 2.273379 2.304116 1.495898 0.000000 11 O 3.336354 1.409805 2.355838 2.355838 1.409805 12 O 4.613710 3.405398 3.505635 2.505775 1.217455 13 O 3.211746 1.217455 2.505775 3.505635 3.405398 14 C 3.497507 4.066448 3.112272 3.426746 4.471735 15 C 3.998249 4.471736 3.426746 3.112272 4.066448 16 H 4.186013 3.984765 2.806736 3.307511 4.585938 17 H 4.078841 5.089040 4.200610 4.547614 5.568368 18 H 4.709343 5.568369 4.547614 4.200610 5.089039 19 H 4.807441 4.585939 3.307512 2.806736 3.984765 20 H 2.497678 3.471654 3.254298 4.167215 4.842900 21 H 4.798776 3.379559 2.219256 1.090025 2.265593 22 H 4.025824 2.265593 1.090025 2.219256 3.379559 23 H 4.313365 4.842900 4.167215 3.254298 3.471653 11 12 13 14 15 11 O 0.000000 12 O 2.243091 0.000000 13 O 2.243091 4.449122 0.000000 14 C 4.780975 5.380439 4.709238 0.000000 15 C 4.780975 4.709237 5.380440 1.522147 0.000000 16 H 4.888613 5.601125 4.613994 1.124679 2.171349 17 H 5.838169 6.435080 5.604717 1.126494 2.165487 18 H 5.838169 5.604716 6.435081 2.165487 1.126494 19 H 4.888613 4.613993 5.601126 2.171349 1.124679 20 H 4.486890 5.895381 3.527404 2.193695 3.527899 21 H 3.381805 2.922480 4.565941 3.496368 2.830920 22 H 3.381805 4.565941 2.922480 2.830921 3.496369 23 H 4.486889 3.527403 5.895381 3.527899 2.193695 16 17 18 19 20 16 H 0.000000 17 H 1.798986 0.000000 18 H 2.886029 2.247054 0.000000 19 H 2.266440 2.886029 1.798986 0.000000 20 H 2.495836 2.525920 4.201136 4.194723 0.000000 21 H 3.328635 4.545465 3.800734 2.193286 4.745506 22 H 2.193286 3.800734 4.545466 3.328636 2.940618 23 H 4.194723 4.201136 2.525920 2.495836 5.015134 21 22 23 21 H 0.000000 22 H 2.766148 0.000000 23 H 2.940618 4.745507 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1995765 0.7738971 0.6090549 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.5978279788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000287 0.000000 0.000038 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.818203652758E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.72D-08 NDo= 72 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 -0.001237830 -0.000020843 0.000458092 2 6 -0.001237830 0.000020844 0.000458092 3 6 -0.002770482 0.000108757 0.001794205 4 6 -0.002770482 -0.000108757 0.001794205 5 1 -0.000075161 0.000003534 0.000016677 6 1 -0.000075162 -0.000003534 0.000016677 7 6 0.001505226 0.000004236 -0.000814176 8 6 0.003079034 -0.000010686 -0.002500846 9 6 0.003079032 0.000010685 -0.002500844 10 6 0.001505226 -0.000004236 -0.000814176 11 8 0.000843945 0.000000000 0.000154593 12 8 0.000832547 0.000056505 0.000186523 13 8 0.000832544 -0.000056505 0.000186526 14 6 -0.001577619 0.000011055 0.000762653 15 6 -0.001577620 -0.000011055 0.000762654 16 1 0.000024168 -0.000017663 0.000116690 17 1 -0.000139233 0.000003561 -0.000094900 18 1 -0.000139233 -0.000003561 -0.000094900 19 1 0.000024168 0.000017663 0.000116690 20 1 -0.000359157 -0.000007415 0.000253162 21 1 0.000296538 0.000006561 -0.000255380 22 1 0.000296538 -0.000006561 -0.000255381 23 1 -0.000359157 0.000007415 0.000253162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079034 RMS 0.001019768 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 = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037801 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.17563 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961470 -0.724121 1.418461 2 6 0 -0.961470 0.724120 1.418461 3 6 0 -1.664426 1.407887 0.499374 4 6 0 -1.664426 -1.407887 0.499374 5 1 0 -0.338708 -1.232784 2.170860 6 1 0 -0.338708 1.232784 2.170861 7 6 0 1.491872 1.136672 -0.312876 8 6 0 0.461155 0.675356 -1.294178 9 6 0 0.461155 -0.675356 -1.294178 10 6 0 1.491871 -1.136672 -0.312876 11 8 0 2.104718 0.000000 0.252707 12 8 0 1.884567 -2.224437 0.067471 13 8 0 1.884569 2.224437 0.067471 14 6 0 -2.566913 0.761063 -0.483460 15 6 0 -2.566913 -0.761062 -0.483460 16 1 0 -2.310156 1.132616 -1.513626 17 1 0 -3.611927 1.123987 -0.271496 18 1 0 -3.611927 -1.123986 -0.271496 19 1 0 -2.310156 -1.132615 -1.513627 20 1 0 -1.632481 2.508379 0.457273 21 1 0 -0.142356 -1.382701 -1.863086 22 1 0 -0.142355 1.382702 -1.863086 23 1 0 -1.632481 -2.508379 0.457272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448241 0.000000 3 C 2.425762 1.344025 0.000000 4 C 1.344025 2.425762 2.815774 0.000000 5 H 1.101215 2.187101 3.394781 2.140573 0.000000 6 H 2.187101 1.101215 2.140573 3.394781 2.465568 7 C 3.532558 3.030943 3.270401 4.134821 3.890282 8 C 3.367612 3.063438 2.876026 3.474885 4.035749 9 C 3.063438 3.367612 3.474885 2.876026 3.599583 10 C 3.030942 3.532558 4.134821 3.270400 3.086941 11 O 3.359292 3.359292 4.031059 4.031059 3.342065 12 O 3.489420 4.314985 5.096633 3.667240 3.217231 13 O 4.314986 3.489421 3.667241 5.096634 4.617313 14 C 2.898365 2.489200 1.482845 2.546525 3.998217 15 C 2.489200 2.898365 2.546525 1.482845 3.497547 16 H 3.723380 3.253146 2.131880 3.305040 4.801788 17 H 3.646420 3.168718 2.113670 3.285938 4.715234 18 H 3.168717 3.646420 3.285937 2.113670 4.085450 19 H 3.253146 3.723380 3.305041 2.131880 4.179962 20 H 3.438487 2.134881 1.101760 3.916622 4.313529 21 H 3.445755 3.984746 3.960467 2.810435 4.041503 22 H 3.984746 3.445755 2.810436 3.960468 4.811657 23 H 2.134881 3.438487 3.916622 1.101760 2.497474 6 7 8 9 10 6 H 0.000000 7 C 3.086942 0.000000 8 C 3.599583 1.496043 0.000000 9 C 4.035749 2.304078 1.350712 0.000000 10 C 3.890282 2.273344 2.304078 1.496043 0.000000 11 O 3.342065 1.409783 2.355899 2.355899 1.409783 12 O 4.617313 3.405279 3.505566 2.505962 1.217418 13 O 3.217233 1.217418 2.505962 3.505566 3.405279 14 C 3.497547 4.079696 3.135890 3.448153 4.483774 15 C 3.998217 4.483774 3.448153 3.135890 4.079696 16 H 4.179962 3.987134 2.817341 3.316185 4.587688 17 H 4.085450 5.103983 4.223405 4.568753 5.582208 18 H 4.715234 5.582209 4.568754 4.223405 5.103982 19 H 4.801788 4.587689 3.316186 2.817341 3.987134 20 H 2.497474 3.498041 3.287988 4.193693 4.862212 21 H 4.811657 3.379511 2.218892 1.090054 2.265917 22 H 4.041504 2.265917 1.090054 2.218892 3.379511 23 H 4.313529 4.862212 4.193693 3.287988 3.498040 11 12 13 14 15 11 O 0.000000 12 O 2.242966 0.000000 13 O 2.242966 4.448874 0.000000 14 C 4.790125 5.388173 4.718123 0.000000 15 C 4.790125 4.718122 5.388174 1.522125 0.000000 16 H 4.888135 5.600480 4.613855 1.124820 2.170987 17 H 5.849630 6.445021 5.615813 1.126364 2.165731 18 H 5.849630 5.615812 6.445022 2.165731 1.126364 19 H 4.888136 4.613854 5.600481 2.170987 1.124820 20 H 4.505605 5.909410 3.549959 2.193457 3.528085 21 H 3.381979 2.923010 4.565842 3.518177 2.858021 22 H 3.381979 4.565842 2.923010 2.858021 3.518178 23 H 4.505604 3.549958 5.909410 3.528085 2.193457 16 17 18 19 20 16 H 0.000000 17 H 1.799325 0.000000 18 H 2.886131 2.247973 0.000000 19 H 2.265231 2.886130 1.799325 0.000000 20 H 2.497281 2.523064 4.200403 4.195298 0.000000 21 H 3.338907 4.566680 3.825967 2.209983 4.769177 22 H 2.209983 3.825967 4.566681 3.338908 2.978538 23 H 4.195298 4.200403 2.523064 2.497281 5.016758 21 22 23 21 H 0.000000 22 H 2.765404 0.000000 23 H 2.978537 4.769177 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1969554 0.7683113 0.6062426 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0312558504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.824688652469E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.03D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.67D-08 NDo= 72 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 -0.001291018 -0.000015133 0.000533671 2 6 -0.001291018 0.000015134 0.000533671 3 6 -0.002565821 0.000084992 0.001651852 4 6 -0.002565820 -0.000084992 0.001651852 5 1 -0.000086848 0.000002997 0.000028831 6 1 -0.000086848 -0.000002997 0.000028831 7 6 0.001428266 0.000004180 -0.000775879 8 6 0.002921053 -0.000006859 -0.002348578 9 6 0.002921052 0.000006858 -0.002348576 10 6 0.001428265 -0.000004180 -0.000775879 11 8 0.000819199 0.000000000 0.000104798 12 8 0.000823606 0.000055376 0.000124133 13 8 0.000823603 -0.000055376 0.000124136 14 6 -0.001489207 0.000010201 0.000724423 15 6 -0.001489208 -0.000010200 0.000724423 16 1 0.000014553 -0.000015676 0.000109479 17 1 -0.000129892 0.000003293 -0.000081236 18 1 -0.000129892 -0.000003293 -0.000081236 19 1 0.000014552 0.000015676 0.000109479 20 1 -0.000323985 -0.000007765 0.000227507 21 1 0.000289696 0.000006569 -0.000246604 22 1 0.000289697 -0.000006569 -0.000246605 23 1 -0.000323985 0.000007765 0.000227507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921053 RMS 0.000964406 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773741 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.43443 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967763 -0.724174 1.421239 2 6 0 -0.967763 0.724174 1.421239 3 6 0 -1.676347 1.408225 0.507015 4 6 0 -1.676347 -1.408225 0.507014 5 1 0 -0.343953 -1.232640 2.172888 6 1 0 -0.343954 1.232639 2.172889 7 6 0 1.498573 1.136656 -0.316513 8 6 0 0.474830 0.675249 -1.305247 9 6 0 0.474830 -0.675248 -1.305247 10 6 0 1.498572 -1.136656 -0.316513 11 8 0 2.107683 0.000000 0.253065 12 8 0 1.887552 -2.224309 0.067840 13 8 0 1.887553 2.224309 0.067841 14 6 0 -2.573846 0.761053 -0.480031 15 6 0 -2.573846 -0.761053 -0.480031 16 1 0 -2.309163 1.132056 -1.508533 17 1 0 -3.620066 1.124422 -0.275557 18 1 0 -3.620066 -1.124422 -0.275557 19 1 0 -2.309163 -1.132056 -1.508533 20 1 0 -1.650116 2.509024 0.469555 21 1 0 -0.126413 -1.382352 -1.876904 22 1 0 -0.126412 1.382353 -1.876904 23 1 0 -1.650116 -2.509024 0.469554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448348 0.000000 3 C 2.425907 1.343809 0.000000 4 C 1.343809 2.425907 2.816450 0.000000 5 H 1.101205 2.187061 3.394787 2.140383 0.000000 6 H 2.187061 1.101205 2.140383 3.394787 2.465279 7 C 3.544754 3.045117 3.291210 4.151473 3.899434 8 C 3.387209 3.084995 2.906735 3.500388 4.050663 9 C 3.084995 3.387209 3.500388 2.906735 3.616424 10 C 3.045116 3.544754 4.151473 3.291209 3.098586 11 O 3.368595 3.368595 4.045550 4.045550 3.348977 12 O 3.497845 4.321813 5.107794 3.682424 3.224012 13 O 4.321813 3.497846 3.682425 5.107794 4.621833 14 C 2.898315 2.489114 1.482766 2.546670 3.998151 15 C 2.489114 2.898315 2.546670 1.482766 3.497542 16 H 3.718670 3.247966 2.130530 3.303924 4.796530 17 H 3.651183 3.173960 2.114475 3.287060 4.720545 18 H 3.173960 3.651182 3.287060 2.114475 4.091395 19 H 3.247966 3.718670 3.303924 2.130530 4.174330 20 H 3.438732 2.134712 1.101748 3.917516 4.313636 21 H 3.466816 4.002883 3.984054 2.843595 4.058394 22 H 4.002883 3.466817 2.843596 3.984055 4.825591 23 H 2.134712 3.438732 3.917516 1.101748 2.497312 6 7 8 9 10 6 H 0.000000 7 C 3.098587 0.000000 8 C 3.616424 1.496175 0.000000 9 C 4.050663 2.304049 1.350497 0.000000 10 C 3.899434 2.273312 2.304049 1.496175 0.000000 11 O 3.348977 1.409760 2.355952 2.355952 1.409760 12 O 4.621833 3.405161 3.505508 2.506141 1.217384 13 O 3.224013 1.217384 2.506141 3.505508 3.405161 14 C 3.497542 4.092971 3.159552 3.469635 4.495845 15 C 3.998151 4.495846 3.469635 3.159552 4.092970 16 H 4.174330 3.989960 2.828535 3.325400 4.589859 17 H 4.091395 5.118817 4.246197 4.589907 5.595945 18 H 4.720544 5.595946 4.589907 4.246197 5.118816 19 H 4.796530 4.589860 3.325401 2.828536 3.989960 20 H 2.497312 3.523569 3.320851 4.219586 4.880894 21 H 4.825591 3.379467 2.218559 1.090083 2.266222 22 H 4.058394 2.266222 1.090083 2.218559 3.379467 23 H 4.313636 4.880894 4.219586 3.320850 3.523568 11 12 13 14 15 11 O 0.000000 12 O 2.242837 0.000000 13 O 2.242837 4.448618 0.000000 14 C 4.799307 5.395982 4.727088 0.000000 15 C 4.799307 4.727088 5.395983 1.522106 0.000000 16 H 4.888078 5.600228 4.614151 1.124952 2.170653 17 H 5.860962 6.454903 5.626859 1.126243 2.165964 18 H 5.860962 5.626858 6.454904 2.165964 1.126243 19 H 4.888078 4.614151 5.600229 2.170653 1.124952 20 H 4.523619 5.922914 3.571771 2.193260 3.528228 21 H 3.382137 2.923522 4.565753 3.540532 2.885688 22 H 3.382137 4.565753 2.923522 2.885689 3.540533 23 H 4.523619 3.571769 5.922915 3.528228 2.193260 16 17 18 19 20 16 H 0.000000 17 H 1.799654 0.000000 18 H 2.886241 2.248844 0.000000 19 H 2.264112 2.886241 1.799654 0.000000 20 H 2.498642 2.520518 4.199740 4.195788 0.000000 21 H 3.349976 4.588446 3.851811 2.227722 4.792739 22 H 2.227722 3.851812 4.588447 3.349977 3.016112 23 H 4.195787 4.199741 2.520519 2.498642 5.018048 21 22 23 21 H 0.000000 22 H 2.764705 0.000000 23 H 3.016111 4.792740 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1943026 0.7627014 0.6034121 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4607698401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000282 0.000000 0.000045 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.830822896331E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-08 NDo= 72 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 -0.001333922 -0.000010433 0.000602797 2 6 -0.001333922 0.000010433 0.000602798 3 6 -0.002381198 0.000066101 0.001525392 4 6 -0.002381198 -0.000066101 0.001525392 5 1 -0.000096943 0.000002538 0.000039867 6 1 -0.000096943 -0.000002538 0.000039867 7 6 0.001357740 0.000003893 -0.000742596 8 6 0.002776440 -0.000003882 -0.002212222 9 6 0.002776439 0.000003881 -0.002212220 10 6 0.001357740 -0.000003893 -0.000742596 11 8 0.000789849 0.000000000 0.000065795 12 8 0.000811157 0.000052945 0.000066540 13 8 0.000811154 -0.000052945 0.000066542 14 6 -0.001403086 0.000009333 0.000686828 15 6 -0.001403087 -0.000009332 0.000686829 16 1 0.000006756 -0.000013856 0.000102552 17 1 -0.000121251 0.000002981 -0.000069629 18 1 -0.000121251 -0.000002981 -0.000069629 19 1 0.000006756 0.000013856 0.000102552 20 1 -0.000292761 -0.000007556 0.000204659 21 1 0.000282146 0.000006561 -0.000237089 22 1 0.000282146 -0.000006561 -0.000237089 23 1 -0.000292761 0.000007556 0.000204659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776440 RMS 0.000914714 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 = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003525401 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.69324 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974601 -0.724216 1.424485 2 6 0 -0.974602 0.724216 1.424486 3 6 0 -1.688012 1.408498 0.514475 4 6 0 -1.688012 -1.408498 0.514474 5 1 0 -0.350069 -1.232508 2.175636 6 1 0 -0.350070 1.232507 2.175636 7 6 0 1.505297 1.136641 -0.320188 8 6 0 0.488541 0.675154 -1.316251 9 6 0 0.488541 -0.675154 -1.316251 10 6 0 1.505296 -1.136641 -0.320188 11 8 0 2.110691 0.000000 0.253310 12 8 0 1.890645 -2.224182 0.068019 13 8 0 1.890646 2.224181 0.068019 14 6 0 -2.580731 0.761044 -0.476608 15 6 0 -2.580731 -0.761044 -0.476608 16 1 0 -2.308557 1.131542 -1.503470 17 1 0 -3.628044 1.124831 -0.279220 18 1 0 -3.628044 -1.124830 -0.279220 19 1 0 -2.308557 -1.131541 -1.503470 20 1 0 -1.666930 2.509528 0.481227 21 1 0 -0.110091 -1.382030 -1.890971 22 1 0 -0.110090 1.382031 -1.890971 23 1 0 -1.666930 -2.509528 0.481226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448432 0.000000 3 C 2.426014 1.343621 0.000000 4 C 1.343621 2.426014 2.816995 0.000000 5 H 1.101193 2.187015 3.394769 2.140215 0.000000 6 H 2.187015 1.101193 2.140215 3.394769 2.465015 7 C 3.557607 3.060045 3.311765 4.167926 3.909525 8 C 3.407441 3.107222 2.937129 3.525697 4.066412 9 C 3.107222 3.407441 3.525697 2.937129 3.634169 10 C 3.060044 3.557607 4.167926 3.311764 3.111384 11 O 3.378634 3.378634 4.059830 4.059829 3.357045 12 O 3.507069 4.329283 5.118834 3.697492 3.232068 13 O 4.329283 3.507070 3.697493 5.118835 4.627262 14 C 2.898242 2.489009 1.482696 2.546783 3.998062 15 C 2.489009 2.898242 2.546783 1.482696 3.497503 16 H 3.714323 3.243189 2.129291 3.302874 4.791683 17 H 3.655454 3.178658 2.115217 3.288074 4.725302 18 H 3.178657 3.655454 3.288073 2.115217 4.096710 19 H 3.243189 3.714324 3.302874 2.129291 4.169136 20 H 3.438919 2.134572 1.101734 3.918224 4.313697 21 H 3.488889 4.021928 4.007873 2.876925 4.076424 22 H 4.021928 3.488890 2.876926 4.007873 4.840526 23 H 2.134572 3.438919 3.918224 1.101734 2.497184 6 7 8 9 10 6 H 0.000000 7 C 3.111384 0.000000 8 C 3.634169 1.496297 0.000000 9 C 4.066413 2.304026 1.350308 0.000000 10 C 3.909525 2.273282 2.304026 1.496297 0.000000 11 O 3.357046 1.409736 2.355998 2.355998 1.409736 12 O 4.627262 3.405044 3.505460 2.506310 1.217351 13 O 3.232070 1.217351 2.506310 3.505460 3.405044 14 C 3.497503 4.106235 3.183207 3.491145 4.507915 15 C 3.998062 4.507915 3.491145 3.183207 4.106234 16 H 4.169135 3.993202 2.840263 3.335109 4.592416 17 H 4.096710 5.133518 4.268948 4.611035 5.609556 18 H 4.725302 5.609556 4.611036 4.268947 5.133518 19 H 4.791683 4.592417 3.335110 2.840264 3.993202 20 H 2.497184 3.548255 3.352896 4.244900 4.898963 21 H 4.840525 3.379429 2.218258 1.090109 2.266506 22 H 4.076425 2.266506 1.090109 2.218258 3.379429 23 H 4.313697 4.898963 4.244900 3.352895 3.548254 11 12 13 14 15 11 O 0.000000 12 O 2.242707 0.000000 13 O 2.242707 4.448363 0.000000 14 C 4.808472 5.403832 4.736096 0.000000 15 C 4.808473 4.736095 5.403832 1.522088 0.000000 16 H 4.888396 5.600335 4.614840 1.125075 2.170347 17 H 5.872130 6.464703 5.637827 1.126130 2.166183 18 H 5.872130 5.637826 6.464704 2.166183 1.126130 19 H 4.888396 4.614839 5.600336 2.170347 1.125075 20 H 4.540936 5.935916 3.592842 2.193097 3.528332 21 H 3.382280 2.924005 4.565671 3.563320 2.913779 22 H 3.382280 4.565671 2.924005 2.913779 3.563321 23 H 4.540936 3.592840 5.935916 3.528331 2.193097 16 17 18 19 20 16 H 0.000000 17 H 1.799967 0.000000 18 H 2.886356 2.249661 0.000000 19 H 2.263083 2.886356 1.799967 0.000000 20 H 2.499911 2.518260 4.199144 4.196200 0.000000 21 H 3.361763 4.610649 3.878129 2.246365 4.816149 22 H 2.246365 3.878130 4.610650 3.361764 3.053247 23 H 4.196200 4.199144 2.518260 2.499911 5.019057 21 22 23 21 H 0.000000 22 H 2.764061 0.000000 23 H 3.053247 4.816150 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1916156 0.7570813 0.6005696 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.8873601699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000280 0.000000 0.000050 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.836641369158E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.40D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 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 -0.001367364 -0.000006633 0.000664578 2 6 -0.001367364 0.000006633 0.000664578 3 6 -0.002213982 0.000051149 0.001412385 4 6 -0.002213982 -0.000051149 0.001412384 5 1 -0.000105578 0.000002150 0.000049739 6 1 -0.000105578 -0.000002150 0.000049740 7 6 0.001292563 0.000003438 -0.000713029 8 6 0.002642625 -0.000001572 -0.002088388 9 6 0.002642625 0.000001571 -0.002088387 10 6 0.001292564 -0.000003439 -0.000713029 11 8 0.000757494 0.000000001 0.000035002 12 8 0.000796568 0.000049712 0.000013805 13 8 0.000796567 -0.000049712 0.000013806 14 6 -0.001319839 0.000008491 0.000650062 15 6 -0.001319840 -0.000008491 0.000650063 16 1 0.000000478 -0.000012192 0.000095943 17 1 -0.000113233 0.000002637 -0.000059756 18 1 -0.000113233 -0.000002637 -0.000059756 19 1 0.000000477 0.000012192 0.000095943 20 1 -0.000264976 -0.000006991 0.000184275 21 1 0.000273993 0.000006529 -0.000227117 22 1 0.000273993 -0.000006529 -0.000227117 23 1 -0.000264976 0.000006991 0.000184275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642625 RMS 0.000869685 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304871 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 5.95205 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981959 -0.724248 1.428197 2 6 0 -0.981959 0.724248 1.428197 3 6 0 -1.699420 1.408714 0.521759 4 6 0 -1.699420 -1.408714 0.521759 5 1 0 -0.357025 -1.232387 2.179096 6 1 0 -0.357025 1.232386 2.179097 7 6 0 1.512038 1.136626 -0.323902 8 6 0 0.502272 0.675071 -1.327184 9 6 0 0.502272 -0.675070 -1.327184 10 6 0 1.512038 -1.136626 -0.323902 11 8 0 2.113721 0.000000 0.253458 12 8 0 1.893835 -2.224058 0.068004 13 8 0 1.893836 2.224058 0.068005 14 6 0 -2.587542 0.761036 -0.473205 15 6 0 -2.587543 -0.761036 -0.473205 16 1 0 -2.308297 1.131073 -1.498457 17 1 0 -3.635852 1.125209 -0.282522 18 1 0 -3.635852 -1.125208 -0.282522 19 1 0 -2.308298 -1.131072 -1.498457 20 1 0 -1.682949 2.509917 0.492303 21 1 0 -0.093464 -1.381738 -1.905205 22 1 0 -0.093463 1.381739 -1.905205 23 1 0 -1.682949 -2.509917 0.492301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448496 0.000000 3 C 2.426089 1.343456 0.000000 4 C 1.343456 2.426089 2.817429 0.000000 5 H 1.101180 2.186964 3.394732 2.140066 0.000000 6 H 2.186964 1.101180 2.140066 3.394732 2.464774 7 C 3.571096 3.075700 3.332062 4.184180 3.920538 8 C 3.428288 3.130094 2.967200 3.550803 4.082987 9 C 3.130093 3.428288 3.550803 2.967199 3.652806 10 C 3.075699 3.571095 4.184180 3.332062 3.125310 11 O 3.389362 3.389363 4.073881 4.073881 3.366221 12 O 3.517065 4.337375 5.129758 3.712434 3.241372 13 O 4.337376 3.517066 3.712435 5.129758 4.633583 14 C 2.898154 2.488891 1.482633 2.546867 3.997955 15 C 2.488891 2.898154 2.546867 1.482633 3.497439 16 H 3.710349 3.238824 2.128166 3.301897 4.787254 17 H 3.659262 3.182841 2.115895 3.288982 4.729538 18 H 3.182841 3.659262 3.288981 2.115895 4.101433 19 H 3.238825 3.710350 3.301897 2.128166 4.164388 20 H 3.439057 2.134455 1.101720 3.918777 4.313721 21 H 3.511877 4.041803 4.031857 2.910322 4.095520 22 H 4.041803 3.511878 2.910323 4.031858 4.856401 23 H 2.134455 3.439057 3.918777 1.101720 2.497085 6 7 8 9 10 6 H 0.000000 7 C 3.125311 0.000000 8 C 3.652807 1.496408 0.000000 9 C 4.082988 2.304007 1.350141 0.000000 10 C 3.920538 2.273253 2.304007 1.496408 0.000000 11 O 3.366221 1.409711 2.356038 2.356038 1.409711 12 O 4.633583 3.404932 3.505417 2.506464 1.217320 13 O 3.241373 1.217320 2.506464 3.505417 3.404932 14 C 3.497439 4.119456 3.206809 3.512639 4.519953 15 C 3.997955 4.519953 3.512640 3.206809 4.119456 16 H 4.164388 3.996820 2.852468 3.345263 4.595323 17 H 4.101434 5.148069 4.291621 4.632104 5.623022 18 H 4.729537 5.623022 4.632105 4.291621 5.148068 19 H 4.787254 4.595324 3.345264 2.852468 3.996820 20 H 2.497085 3.572123 3.384137 4.269645 4.916443 21 H 4.856401 3.379396 2.217988 1.090133 2.266767 22 H 4.095521 2.266767 1.090133 2.217988 3.379396 23 H 4.313721 4.916443 4.269645 3.384137 3.572122 11 12 13 14 15 11 O 0.000000 12 O 2.242583 0.000000 13 O 2.242583 4.448116 0.000000 14 C 4.817581 5.411695 4.745113 0.000000 15 C 4.817581 4.745112 5.411696 1.522072 0.000000 16 H 4.889046 5.600770 4.615880 1.125188 2.170068 17 H 5.883107 6.474403 5.648698 1.126026 2.166387 18 H 5.883107 5.648697 6.474404 2.166387 1.126026 19 H 4.889047 4.615879 5.600771 2.170068 1.125188 20 H 4.557568 5.948440 3.613189 2.192961 3.528403 21 H 3.382409 2.924452 4.565598 3.586437 2.942163 22 H 3.382409 4.565598 2.924452 2.942163 3.586438 23 H 4.557568 3.613188 5.948440 3.528403 2.192961 16 17 18 19 20 16 H 0.000000 17 H 1.800259 0.000000 18 H 2.886469 2.250417 0.000000 19 H 2.262145 2.886469 1.800259 0.000000 20 H 2.501079 2.516267 4.198609 4.196545 0.000000 21 H 3.374188 4.633183 3.904794 2.265781 4.839368 22 H 2.265781 3.904795 4.633184 3.374189 3.089869 23 H 4.196545 4.198609 2.516267 2.501079 5.019834 21 22 23 21 H 0.000000 22 H 2.763476 0.000000 23 H 3.089869 4.839368 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888945 0.7514628 0.5977201 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3119745379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000279 0.000000 0.000055 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.842173011698E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.52D-08 NDo= 72 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 -0.001392085 -0.000003634 0.000718435 2 6 -0.001392086 0.000003634 0.000718436 3 6 -0.002062128 0.000039366 0.001310990 4 6 -0.002062128 -0.000039366 0.001310991 5 1 -0.000112854 0.000001832 0.000058400 6 1 -0.000112854 -0.000001832 0.000058400 7 6 0.001231886 0.000002896 -0.000686140 8 6 0.002517637 0.000000193 -0.001974512 9 6 0.002517635 -0.000000194 -0.001974510 10 6 0.001231884 -0.000002895 -0.000686138 11 8 0.000723531 0.000000000 0.000010375 12 8 0.000780845 0.000046049 -0.000034120 13 8 0.000780841 -0.000046048 -0.000034117 14 6 -0.001239916 0.000007701 0.000614287 15 6 -0.001239917 -0.000007701 0.000614287 16 1 -0.000004512 -0.000010681 0.000089681 17 1 -0.000105781 0.000002276 -0.000051379 18 1 -0.000105781 -0.000002276 -0.000051378 19 1 -0.000004512 0.000010681 0.000089680 20 1 -0.000240216 -0.000006226 0.000166076 21 1 0.000265364 0.000006467 -0.000216911 22 1 0.000265364 -0.000006467 -0.000216911 23 1 -0.000240216 0.000006226 0.000166076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517637 RMS 0.000828528 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 = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003119210 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.21087 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989807 -0.724272 1.432361 2 6 0 -0.989807 0.724272 1.432361 3 6 0 -1.710577 1.408885 0.528876 4 6 0 -1.710577 -1.408885 0.528875 5 1 0 -0.364783 -1.232277 2.183253 6 1 0 -0.364783 1.232277 2.183254 7 6 0 1.518790 1.136612 -0.327656 8 6 0 0.516009 0.674997 -1.338041 9 6 0 0.516009 -0.674996 -1.338041 10 6 0 1.518789 -1.136612 -0.327656 11 8 0 2.116757 0.000000 0.253521 12 8 0 1.897115 -2.223941 0.067797 13 8 0 1.897117 2.223941 0.067797 14 6 0 -2.594260 0.761029 -0.469833 15 6 0 -2.594261 -0.761029 -0.469833 16 1 0 -2.308342 1.130649 -1.493508 17 1 0 -3.643481 1.125554 -0.285501 18 1 0 -3.643482 -1.125553 -0.285500 19 1 0 -2.308343 -1.130648 -1.493508 20 1 0 -1.698206 2.510211 0.502804 21 1 0 -0.076599 -1.381475 -1.919537 22 1 0 -0.076599 1.381477 -1.919537 23 1 0 -1.698206 -2.510211 0.502803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448544 0.000000 3 C 2.426140 1.343313 0.000000 4 C 1.343313 2.426140 2.817770 0.000000 5 H 1.101165 2.186911 3.394682 2.139934 0.000000 6 H 2.186911 1.101165 2.139934 3.394682 2.464554 7 C 3.585193 3.092046 3.352102 4.200239 3.932448 8 C 3.449719 3.153576 2.996941 3.575699 4.100366 9 C 3.153575 3.449719 3.575699 2.996940 3.672311 10 C 3.092045 3.585193 4.200239 3.352101 3.140328 11 O 3.400731 3.400731 4.087696 4.087695 3.376449 12 O 3.527799 4.346069 5.140570 3.727244 3.251882 13 O 4.346070 3.527800 3.727246 5.140570 4.640774 14 C 2.898056 2.488767 1.482576 2.546928 3.997838 15 C 2.488767 2.898056 2.546928 1.482576 3.497358 16 H 3.706747 3.234870 2.127152 3.300998 4.783243 17 H 3.662634 3.186544 2.116508 3.289789 4.733284 18 H 3.186544 3.662634 3.289788 2.116508 4.105606 19 H 3.234871 3.706748 3.300998 2.127152 4.160088 20 H 3.439155 2.134358 1.101704 3.919202 4.313716 21 H 3.535687 4.062431 4.055948 2.943698 4.115604 22 H 4.062431 3.535688 2.943698 4.055949 4.873156 23 H 2.134358 3.439155 3.919202 1.101704 2.497007 6 7 8 9 10 6 H 0.000000 7 C 3.140329 0.000000 8 C 3.672312 1.496508 0.000000 9 C 4.100366 2.303991 1.349993 0.000000 10 C 3.932448 2.273224 2.303991 1.496508 0.000000 11 O 3.376450 1.409687 2.356074 2.356074 1.409687 12 O 4.640774 3.404824 3.505378 2.506604 1.217291 13 O 3.251884 1.217291 2.506604 3.505378 3.404824 14 C 3.497358 4.132609 3.230319 3.534081 4.531935 15 C 3.997838 4.531936 3.534081 3.230319 4.132609 16 H 4.160087 4.000773 2.865091 3.355813 4.598545 17 H 4.105606 5.162455 4.314186 4.653083 5.636330 18 H 4.733284 5.636330 4.653083 4.314186 5.162455 19 H 4.783244 4.598546 3.355814 2.865092 4.000773 20 H 2.497007 3.595205 3.414596 4.293833 4.933360 21 H 4.873155 3.379366 2.217747 1.090154 2.267004 22 H 4.115605 2.267004 1.090154 2.217747 3.379366 23 H 4.313716 4.933360 4.293833 3.414596 3.595204 11 12 13 14 15 11 O 0.000000 12 O 2.242465 0.000000 13 O 2.242465 4.447881 0.000000 14 C 4.826602 5.419552 4.754117 0.000000 15 C 4.826602 4.754116 5.419553 1.522058 0.000000 16 H 4.889987 5.601501 4.617233 1.125291 2.169817 17 H 5.893875 6.483992 5.659461 1.125931 2.166572 18 H 5.893875 5.659460 6.483992 2.166572 1.125931 19 H 4.889988 4.617233 5.601502 2.169817 1.125291 20 H 4.573537 5.960517 3.632840 2.192846 3.528448 21 H 3.382523 2.924858 4.565531 3.609790 2.970726 22 H 3.382523 4.565531 2.924858 2.970727 3.609791 23 H 4.573537 3.632838 5.960517 3.528448 2.192846 16 17 18 19 20 16 H 0.000000 17 H 1.800529 0.000000 18 H 2.886577 2.251107 0.000000 19 H 2.261297 2.886577 1.800529 0.000000 20 H 2.502143 2.514517 4.198131 4.196830 0.000000 21 H 3.387174 4.655955 3.931694 2.285846 4.862362 22 H 2.285847 3.931695 4.655956 3.387175 3.125922 23 H 4.196830 4.198131 2.514517 2.502143 5.020422 21 22 23 21 H 0.000000 22 H 2.762952 0.000000 23 H 3.125921 4.862363 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861416 0.7458563 0.5948676 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7355041606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000277 0.000000 0.000061 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.847441966660E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.36D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.47D-08 NDo= 72 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 -0.001408771 -0.000001347 0.000764079 2 6 -0.001408771 0.000001347 0.000764079 3 6 -0.001923973 0.000030100 0.001219736 4 6 -0.001923973 -0.000030100 0.001219735 5 1 -0.000118879 0.000001578 0.000065845 6 1 -0.000118879 -0.000001578 0.000065845 7 6 0.001175090 0.000002305 -0.000661197 8 6 0.002399972 0.000001528 -0.001868671 9 6 0.002399972 -0.000001529 -0.001868671 10 6 0.001175093 -0.000002305 -0.000661200 11 8 0.000689084 0.000000000 -0.000009602 12 8 0.000764658 0.000042200 -0.000077304 13 8 0.000764658 -0.000042200 -0.000077305 14 6 -0.001163616 0.000006977 0.000579618 15 6 -0.001163617 -0.000006976 0.000579619 16 1 -0.000008400 -0.000009318 0.000083786 17 1 -0.000098841 0.000001910 -0.000044302 18 1 -0.000098841 -0.000001910 -0.000044302 19 1 -0.000008401 0.000009317 0.000083786 20 1 -0.000218164 -0.000005375 0.000149855 21 1 0.000256382 0.000006375 -0.000206643 22 1 0.000256382 -0.000006375 -0.000206643 23 1 -0.000218164 0.000005375 0.000149855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399972 RMS 0.000790606 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 = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002970569 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.46968 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998118 -0.724290 1.436961 2 6 0 -0.998118 0.724289 1.436961 3 6 0 -1.721489 1.409017 0.535832 4 6 0 -1.721489 -1.409017 0.535832 5 1 0 -0.373302 -1.232177 2.188083 6 1 0 -0.373302 1.232176 2.188084 7 6 0 1.525547 1.136598 -0.331448 8 6 0 0.529735 0.674931 -1.348813 9 6 0 0.529735 -0.674931 -1.348813 10 6 0 1.525546 -1.136598 -0.331449 11 8 0 2.119787 0.000000 0.253508 12 8 0 1.900480 -2.223831 0.067398 13 8 0 1.900482 2.223831 0.067398 14 6 0 -2.600870 0.761022 -0.466501 15 6 0 -2.600870 -0.761022 -0.466502 16 1 0 -2.308652 1.130269 -1.488633 17 1 0 -3.650930 1.125866 -0.288193 18 1 0 -3.650930 -1.125865 -0.288193 19 1 0 -2.308652 -1.130268 -1.488634 20 1 0 -1.712742 2.510429 0.512758 21 1 0 -0.059557 -1.381243 -1.933906 22 1 0 -0.059556 1.381244 -1.933906 23 1 0 -1.712742 -2.510429 0.512756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448579 0.000000 3 C 2.426169 1.343187 0.000000 4 C 1.343187 2.426169 2.818035 0.000000 5 H 1.101149 2.186856 3.394620 2.139816 0.000000 6 H 2.186856 1.101149 2.139816 3.394620 2.464354 7 C 3.599869 3.109044 3.371888 4.216109 3.945220 8 C 3.471699 3.177627 3.026348 3.600380 4.118516 9 C 3.177626 3.471699 3.600380 3.026347 3.692646 10 C 3.109043 3.599869 4.216108 3.371887 3.156390 11 O 3.412695 3.412695 4.101273 4.101272 3.387674 12 O 3.539237 4.355340 5.151279 3.741926 3.263552 13 O 4.355341 3.539238 3.741927 5.151280 4.648805 14 C 2.897954 2.488641 1.482526 2.546969 3.997714 15 C 2.488641 2.897954 2.546970 1.482526 3.497265 16 H 3.703510 3.231319 2.126246 3.300181 4.779641 17 H 3.665603 3.189801 2.117058 3.290500 4.736576 18 H 3.189801 3.665602 3.290500 2.117058 4.109269 19 H 3.231319 3.703511 3.300181 2.126246 4.156225 20 H 3.439222 2.134276 1.101688 3.919524 4.313689 21 H 3.560229 4.083737 4.080095 2.976977 4.136599 22 H 4.083738 3.560229 2.976978 4.080096 4.890726 23 H 2.134276 3.439222 3.919524 1.101688 2.496947 6 7 8 9 10 6 H 0.000000 7 C 3.156391 0.000000 8 C 3.692646 1.496599 0.000000 9 C 4.118516 2.303977 1.349862 0.000000 10 C 3.945220 2.273196 2.303977 1.496599 0.000000 11 O 3.387674 1.409663 2.356105 2.356105 1.409663 12 O 4.648805 3.404723 3.505341 2.506729 1.217263 13 O 3.263553 1.217263 2.506729 3.505341 3.404723 14 C 3.497265 4.145674 3.253702 3.555436 4.543843 15 C 3.997714 4.543844 3.555436 3.253702 4.145673 16 H 4.156225 4.005021 2.878076 3.366710 4.602047 17 H 4.109269 5.176668 4.336614 4.673943 5.649470 18 H 4.736576 5.649471 4.673943 4.336614 5.176668 19 H 4.779642 4.602048 3.366711 2.878077 4.005021 20 H 2.496947 3.617542 3.444300 4.317484 4.949748 21 H 4.890725 3.379341 2.217533 1.090172 2.267217 22 H 4.136599 2.267217 1.090172 2.217533 3.379341 23 H 4.313689 4.949748 4.317484 3.444299 3.617541 11 12 13 14 15 11 O 0.000000 12 O 2.242355 0.000000 13 O 2.242355 4.447662 0.000000 14 C 4.835511 5.427389 4.763090 0.000000 15 C 4.835512 4.763089 5.427390 1.522044 0.000000 16 H 4.891179 5.602500 4.618865 1.125384 2.169591 17 H 5.904421 6.493463 5.670109 1.125847 2.166740 18 H 5.904421 5.670108 6.493464 2.166740 1.125847 19 H 4.891180 4.618865 5.602501 2.169591 1.125384 20 H 4.588872 5.972181 3.651831 2.192748 3.528471 21 H 3.382625 2.925221 4.565471 3.633297 2.999371 22 H 3.382625 4.565471 2.925221 2.999371 3.633298 23 H 4.588871 3.651829 5.972181 3.528471 2.192748 16 17 18 19 20 16 H 0.000000 17 H 1.800774 0.000000 18 H 2.886678 2.251731 0.000000 19 H 2.260537 2.886678 1.800774 0.000000 20 H 2.503101 2.512988 4.197705 4.197065 0.000000 21 H 3.400645 4.678881 3.958731 2.306445 4.885110 22 H 2.306445 3.958731 4.678882 3.400646 3.161367 23 H 4.197064 4.197706 2.512988 2.503101 5.020858 21 22 23 21 H 0.000000 22 H 2.762487 0.000000 23 H 3.161367 4.885110 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1833610 0.7402704 0.5920150 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1587685849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000276 0.000000 0.000068 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.852468514323E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.42D-08 NDo= 72 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 -0.001418061 0.000000320 0.000801444 2 6 -0.001418062 -0.000000320 0.000801444 3 6 -0.001798155 0.000022827 0.001137442 4 6 -0.001798155 -0.000022827 0.001137443 5 1 -0.000123735 0.000001382 0.000072087 6 1 -0.000123735 -0.000001382 0.000072087 7 6 0.001121684 0.000001698 -0.000637652 8 6 0.002288519 0.000002525 -0.001769456 9 6 0.002288517 -0.000002526 -0.001769454 10 6 0.001121678 -0.000001698 -0.000637647 11 8 0.000655032 0.000000000 -0.000026079 12 8 0.000748462 0.000038336 -0.000115883 13 8 0.000748457 -0.000038335 -0.000115878 14 6 -0.001091136 0.000006327 0.000546156 15 6 -0.001091137 -0.000006326 0.000546157 16 1 -0.000011341 -0.000008099 0.000078278 17 1 -0.000092369 0.000001550 -0.000038369 18 1 -0.000092370 -0.000001550 -0.000038369 19 1 -0.000011341 0.000008099 0.000078278 20 1 -0.000198538 -0.000004526 0.000135429 21 1 0.000247161 0.000006254 -0.000196444 22 1 0.000247162 -0.000006254 -0.000196444 23 1 -0.000198538 0.000004526 0.000135429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288519 RMS 0.000755408 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 = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002857237 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.72849 # 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 -1.006859 -0.724301 1.441975 2 6 0 -1.006859 0.724301 1.441975 3 6 0 -1.732168 1.409119 0.542638 4 6 0 -1.732168 -1.409119 0.542637 5 1 0 -0.382538 -1.232086 2.193552 6 1 0 -0.382538 1.232085 2.193553 7 6 0 1.532304 1.136584 -0.335278 8 6 0 0.543437 0.674873 -1.359493 9 6 0 0.543437 -0.674872 -1.359493 10 6 0 1.532304 -1.136584 -0.335278 11 8 0 2.122804 0.000000 0.253425 12 8 0 1.903927 -2.223730 0.066811 13 8 0 1.903928 2.223730 0.066811 14 6 0 -2.607360 0.761015 -0.463219 15 6 0 -2.607360 -0.761015 -0.463219 16 1 0 -2.309185 1.129931 -1.483841 17 1 0 -3.658196 1.126144 -0.290637 18 1 0 -3.658196 -1.126144 -0.290637 19 1 0 -2.309186 -1.129930 -1.483841 20 1 0 -1.726604 2.510587 0.522196 21 1 0 -0.042389 -1.381039 -1.948260 22 1 0 -0.042389 1.381040 -1.948260 23 1 0 -1.726603 -2.510587 0.522195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448602 0.000000 3 C 2.426183 1.343077 0.000000 4 C 1.343077 2.426183 2.818238 0.000000 5 H 1.101131 2.186800 3.394552 2.139711 0.000000 6 H 2.186800 1.101131 2.139711 3.394552 2.464172 7 C 3.615089 3.126652 3.391429 4.231799 3.958813 8 C 3.494185 3.202200 3.055421 3.624845 4.137397 9 C 3.202200 3.494185 3.624845 3.055421 3.713764 10 C 3.126652 3.615089 4.231798 3.391428 3.173440 11 O 3.425209 3.425209 4.114618 4.114617 3.399834 12 O 3.551343 4.365162 5.161898 3.756487 3.276326 13 O 4.365163 3.551344 3.756488 5.161899 4.657641 14 C 2.897849 2.488517 1.482480 2.546996 3.997589 15 C 2.488517 2.897849 2.546996 1.482480 3.497167 16 H 3.700625 3.228155 2.125443 3.299444 4.776433 17 H 3.668199 3.192650 2.117547 3.291123 4.739450 18 H 3.192650 3.668198 3.291122 2.117547 4.112464 19 H 3.228156 3.700626 3.299445 2.125443 4.152786 20 H 3.439263 2.134208 1.101672 3.919763 4.313646 21 H 3.585415 4.105649 4.104255 3.010101 4.158425 22 H 4.105649 3.585415 3.010102 4.104255 4.909046 23 H 2.134208 3.439263 3.919763 1.101672 2.496901 6 7 8 9 10 6 H 0.000000 7 C 3.173441 0.000000 8 C 3.713765 1.496680 0.000000 9 C 4.137397 2.303964 1.349745 0.000000 10 C 3.958813 2.273169 2.303964 1.496680 0.000000 11 O 3.399835 1.409640 2.356132 2.356132 1.409640 12 O 4.657641 3.404628 3.505306 2.506838 1.217237 13 O 3.276327 1.217237 2.506838 3.505306 3.404628 14 C 3.497167 4.158634 3.276927 3.576674 4.555663 15 C 3.997589 4.555663 3.576675 3.276927 4.158634 16 H 4.152785 4.009524 2.891366 3.377903 4.605793 17 H 4.112464 5.190703 4.358878 4.694660 5.662439 18 H 4.739449 5.662440 4.694661 4.358878 5.190702 19 H 4.776433 4.605793 3.377904 2.891366 4.009524 20 H 2.496901 3.639179 3.473281 4.340621 4.965641 21 H 4.909046 3.379319 2.217344 1.090188 2.267405 22 H 4.158425 2.267405 1.090188 2.217344 3.379319 23 H 4.313646 4.965641 4.340621 3.473281 3.639178 11 12 13 14 15 11 O 0.000000 12 O 2.242255 0.000000 13 O 2.242255 4.447459 0.000000 14 C 4.844293 5.435195 4.772021 0.000000 15 C 4.844293 4.772020 5.435196 1.522030 0.000000 16 H 4.892583 5.603738 4.620741 1.125467 2.169390 17 H 5.914742 6.502818 5.680642 1.125771 2.166890 18 H 5.914742 5.680641 6.502819 2.166890 1.125771 19 H 4.892584 4.620741 5.603739 2.169390 1.125467 20 H 4.603610 5.983468 3.670208 2.192664 3.528477 21 H 3.382713 2.925540 4.565416 3.656886 3.028011 22 H 3.382713 4.565416 2.925540 3.028011 3.656887 23 H 4.603610 3.670206 5.983468 3.528477 2.192664 16 17 18 19 20 16 H 0.000000 17 H 1.800994 0.000000 18 H 2.886769 2.252288 0.000000 19 H 2.259861 2.886769 1.800994 0.000000 20 H 2.503956 2.511659 4.197327 4.197255 0.000000 21 H 3.414531 4.701887 3.985818 2.327468 4.907594 22 H 2.327468 3.985818 4.701888 3.414532 3.196186 23 H 4.197255 4.197328 2.511659 2.503956 5.021174 21 22 23 21 H 0.000000 22 H 2.762080 0.000000 23 H 3.196185 4.907595 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1805582 0.7347120 0.5891644 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5825075607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000275 0.000000 0.000074 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857269762560E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.36D-08 NDo= 72 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 -0.001420542 0.000001459 0.000830668 2 6 -0.001420542 -0.000001459 0.000830668 3 6 -0.001683491 0.000017114 0.001063086 4 6 -0.001683490 -0.000017114 0.001063086 5 1 -0.000127503 0.000001236 0.000077157 6 1 -0.000127503 -0.000001236 0.000077157 7 6 0.001071264 0.000001097 -0.000615092 8 6 0.002182425 0.000003253 -0.001675809 9 6 0.002182427 -0.000003254 -0.001675811 10 6 0.001071270 -0.000001097 -0.000615096 11 8 0.000622021 0.000000000 -0.000039904 12 8 0.000732505 0.000034566 -0.000149996 13 8 0.000732508 -0.000034566 -0.000149998 14 6 -0.001022584 0.000005760 0.000513996 15 6 -0.001022585 -0.000005759 0.000513997 16 1 -0.000013471 -0.000007020 0.000073161 17 1 -0.000086330 0.000001202 -0.000033440 18 1 -0.000086330 -0.000001202 -0.000033440 19 1 -0.000013471 0.000007020 0.000073161 20 1 -0.000181093 -0.000003734 0.000122632 21 1 0.000237803 0.000006110 -0.000186407 22 1 0.000237803 -0.000006110 -0.000186406 23 1 -0.000181093 0.000003734 0.000122631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182427 RMS 0.000722512 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 = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002774408 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 6.98731 # 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 -1.016002 -0.724309 1.447377 2 6 0 -1.016002 0.724308 1.447377 3 6 0 -1.742630 1.409195 0.549303 4 6 0 -1.742630 -1.409195 0.549302 5 1 0 -0.392445 -1.232003 2.199623 6 1 0 -0.392445 1.232003 2.199624 7 6 0 1.539058 1.136571 -0.339140 8 6 0 0.557102 0.674821 -1.370071 9 6 0 0.557101 -0.674820 -1.370071 10 6 0 1.539058 -1.136571 -0.339140 11 8 0 2.125804 0.000000 0.253277 12 8 0 1.907454 -2.223638 0.066042 13 8 0 1.907455 2.223637 0.066042 14 6 0 -2.613723 0.761009 -0.459991 15 6 0 -2.613723 -0.761008 -0.459991 16 1 0 -2.309905 1.129633 -1.479134 17 1 0 -3.665283 1.126390 -0.292872 18 1 0 -3.665284 -1.126389 -0.292871 19 1 0 -2.309906 -1.129632 -1.479134 20 1 0 -1.739842 2.510698 0.531155 21 1 0 -0.025143 -1.380862 -1.962555 22 1 0 -0.025142 1.380863 -1.962555 23 1 0 -1.739842 -2.510698 0.531153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448617 0.000000 3 C 2.426183 1.342981 0.000000 4 C 1.342981 2.426183 2.818391 0.000000 5 H 1.101114 2.186745 3.394479 2.139616 0.000000 6 H 2.186745 1.101114 2.139616 3.394479 2.464006 7 C 3.630819 3.144827 3.410738 4.247321 3.973181 8 C 3.517134 3.227246 3.084164 3.649094 4.156962 9 C 3.227246 3.517134 3.649094 3.084164 3.735613 10 C 3.144826 3.630819 4.247321 3.410738 3.191415 11 O 3.438232 3.438232 4.127741 4.127741 3.412869 12 O 3.564081 4.375508 5.172440 3.770938 3.290144 13 O 4.375508 3.564082 3.770939 5.172441 4.667244 14 C 2.897746 2.488396 1.482438 2.547010 3.997464 15 C 2.488396 2.897746 2.547010 1.482438 3.497065 16 H 3.698074 3.225359 2.124738 3.298788 4.773597 17 H 3.670455 3.195126 2.117978 3.291663 4.741943 18 H 3.195126 3.670455 3.291663 2.117978 4.115235 19 H 3.225359 3.698074 3.298788 2.124738 4.149746 20 H 3.439284 2.134150 1.101655 3.919936 4.313592 21 H 3.611164 4.128097 4.128392 3.043024 4.181005 22 H 4.128097 3.611164 3.043025 4.128392 4.928054 23 H 2.134150 3.439284 3.919936 1.101655 2.496864 6 7 8 9 10 6 H 0.000000 7 C 3.191416 0.000000 8 C 3.735614 1.496753 0.000000 9 C 4.156962 2.303952 1.349641 0.000000 10 C 3.973181 2.273142 2.303952 1.496753 0.000000 11 O 3.412869 1.409618 2.356155 2.356155 1.409618 12 O 4.667243 3.404540 3.505272 2.506932 1.217211 13 O 3.290145 1.217211 2.506932 3.505272 3.404540 14 C 3.497065 4.171480 3.299970 3.597774 4.567384 15 C 3.997464 4.567385 3.597774 3.299970 4.171479 16 H 4.149746 4.014244 2.904906 3.389347 4.609748 17 H 4.115235 5.204557 4.380960 4.715215 5.675235 18 H 4.741942 5.675236 4.715215 4.380960 5.204557 19 H 4.773598 4.609749 3.389348 2.904906 4.014244 20 H 2.496864 3.660167 3.501578 4.363271 4.981081 21 H 4.928053 3.379300 2.217178 1.090202 2.267571 22 H 4.181005 2.267571 1.090202 2.217178 3.379300 23 H 4.313592 4.981081 4.363271 3.501578 3.660166 11 12 13 14 15 11 O 0.000000 12 O 2.242164 0.000000 13 O 2.242164 4.447275 0.000000 14 C 4.852937 5.442965 4.780904 0.000000 15 C 4.852937 4.780904 5.442966 1.522017 0.000000 16 H 4.894163 5.605186 4.622829 1.125540 2.169211 17 H 5.924839 6.512059 5.691062 1.125705 2.167021 18 H 5.924839 5.691061 6.512059 2.167021 1.125705 19 H 4.894164 4.622829 5.605187 2.169211 1.125540 20 H 4.617796 5.994417 3.688023 2.192590 3.528470 21 H 3.382789 2.925818 4.565366 3.680497 3.056577 22 H 3.382789 4.565366 2.925818 3.056578 3.680497 23 H 4.617795 3.688021 5.994417 3.528470 2.192590 16 17 18 19 20 16 H 0.000000 17 H 1.801188 0.000000 18 H 2.886850 2.252779 0.000000 19 H 2.259265 2.886850 1.801188 0.000000 20 H 2.504710 2.510509 4.196993 4.197408 0.000000 21 H 3.428764 4.724911 4.012882 2.348820 4.929810 22 H 2.348820 4.012883 4.724912 3.428765 3.230373 23 H 4.197408 4.196993 2.510509 2.504710 5.021396 21 22 23 21 H 0.000000 22 H 2.761726 0.000000 23 H 3.230372 4.929810 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1777392 0.7291869 0.5863171 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0073733084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000275 0.000000 0.000081 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.861860160026E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.40D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.31D-08 NDo= 72 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 -0.001416768 0.000002145 0.000852035 2 6 -0.001416770 -0.000002145 0.000852036 3 6 -0.001578888 0.000012604 0.000995756 4 6 -0.001578888 -0.000012604 0.000995757 5 1 -0.000130261 0.000001134 0.000081110 6 1 -0.000130261 -0.000001134 0.000081110 7 6 0.001023537 0.000000513 -0.000593246 8 6 0.002081046 0.000003778 -0.001586955 9 6 0.002081041 -0.000003778 -0.001586950 10 6 0.001023530 -0.000000514 -0.000593241 11 8 0.000590490 0.000000000 -0.000051695 12 8 0.000716925 0.000030964 -0.000179833 13 8 0.000716919 -0.000030964 -0.000179828 14 6 -0.000957997 0.000005269 0.000483202 15 6 -0.000957998 -0.000005269 0.000483202 16 1 -0.000014918 -0.000006071 0.000068435 17 1 -0.000080686 0.000000876 -0.000029382 18 1 -0.000080686 -0.000000876 -0.000029382 19 1 -0.000014917 0.000006071 0.000068435 20 1 -0.000165609 -0.000003031 0.000111308 21 1 0.000228385 0.000005948 -0.000176591 22 1 0.000228386 -0.000005948 -0.000176592 23 1 -0.000165610 0.000003031 0.000111308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081046 RMS 0.000691560 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 = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002716800 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.24613 # 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 -1.025515 -0.724312 1.453139 2 6 0 -1.025515 0.724312 1.453140 3 6 0 -1.752892 1.409252 0.555839 4 6 0 -1.752891 -1.409252 0.555838 5 1 0 -0.402975 -1.231928 2.206253 6 1 0 -0.402975 1.231927 2.206254 7 6 0 1.545807 1.136557 -0.343032 8 6 0 0.570717 0.674774 -1.380540 9 6 0 0.570717 -0.674774 -1.380540 10 6 0 1.545806 -1.136557 -0.343032 11 8 0 2.128783 0.000000 0.253067 12 8 0 1.911061 -2.223555 0.065096 13 8 0 1.911063 2.223555 0.065097 14 6 0 -2.619956 0.761002 -0.456823 15 6 0 -2.619956 -0.761002 -0.456823 16 1 0 -2.310775 1.129372 -1.474514 17 1 0 -3.672196 1.126604 -0.294932 18 1 0 -3.672196 -1.126604 -0.294932 19 1 0 -2.310776 -1.129371 -1.474514 20 1 0 -1.752510 2.510773 0.539673 21 1 0 -0.007857 -1.380710 -1.976756 22 1 0 -0.007856 1.380711 -1.976756 23 1 0 -1.752510 -2.510773 0.539672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448624 0.000000 3 C 2.426174 1.342895 0.000000 4 C 1.342895 2.426174 2.818504 0.000000 5 H 1.101095 2.186690 3.394404 2.139530 0.000000 6 H 2.186690 1.101095 2.139530 3.394404 2.463855 7 C 3.647022 3.163523 3.429832 4.262690 3.988274 8 C 3.540500 3.252714 3.112583 3.673130 4.177161 9 C 3.252714 3.540499 3.673130 3.112583 3.758135 10 C 3.163523 3.647021 4.262690 3.429831 3.210250 11 O 3.451724 3.451724 4.140660 4.140659 3.426716 12 O 3.577412 4.386350 5.182921 3.785296 3.304942 13 O 4.386351 3.577413 3.785297 5.182921 4.677572 14 C 2.897647 2.488281 1.482401 2.547015 3.997343 15 C 2.488281 2.897647 2.547015 1.482401 3.496963 16 H 3.695834 3.222906 2.124123 3.298208 4.771109 17 H 3.672405 3.197266 2.118355 3.292128 4.744092 18 H 3.197266 3.672405 3.292127 2.118355 4.117623 19 H 3.222906 3.695835 3.298208 2.124123 4.147080 20 H 3.439290 2.134101 1.101639 3.920058 4.313530 21 H 3.637399 4.151016 4.152478 3.075710 4.204262 22 H 4.151016 3.637399 3.075711 4.152478 4.947683 23 H 2.134101 3.439290 3.920058 1.101639 2.496834 6 7 8 9 10 6 H 0.000000 7 C 3.210251 0.000000 8 C 3.758136 1.496818 0.000000 9 C 4.177161 2.303941 1.349548 0.000000 10 C 3.988274 2.273115 2.303941 1.496818 0.000000 11 O 3.426716 1.409595 2.356175 2.356175 1.409595 12 O 4.677572 3.404458 3.505239 2.507012 1.217187 13 O 3.304943 1.217187 2.507012 3.505239 3.404458 14 C 3.496963 4.184205 3.322812 3.618715 4.579002 15 C 3.997343 4.579002 3.618715 3.322812 4.184204 16 H 4.147080 4.019146 2.918645 3.400995 4.613882 17 H 4.117624 5.218234 4.402840 4.735590 5.687861 18 H 4.744091 5.687861 4.735591 4.402840 5.218234 19 H 4.771110 4.613883 3.400996 2.918646 4.019146 20 H 2.496834 3.680562 3.529234 4.385466 4.996107 21 H 4.947683 3.379284 2.217034 1.090214 2.267715 22 H 4.204263 2.267715 1.090214 2.217034 3.379284 23 H 4.313530 4.996107 4.385466 3.529233 3.680561 11 12 13 14 15 11 O 0.000000 12 O 2.242082 0.000000 13 O 2.242082 4.447110 0.000000 14 C 4.861439 5.450697 4.789738 0.000000 15 C 4.861439 4.789737 5.450698 1.522004 0.000000 16 H 4.895886 5.606819 4.625100 1.125603 2.169055 17 H 5.934720 6.521192 5.701377 1.125648 2.167135 18 H 5.934720 5.701376 6.521193 2.167135 1.125648 19 H 4.895887 4.625100 5.606820 2.169055 1.125603 20 H 4.631475 6.005068 3.705332 2.192524 3.528452 21 H 3.382854 2.926055 4.565319 3.704077 3.085012 22 H 3.382854 4.565319 2.926055 3.085012 3.704078 23 H 4.631475 3.705330 6.005068 3.528452 2.192524 16 17 18 19 20 16 H 0.000000 17 H 1.801357 0.000000 18 H 2.886920 2.253208 0.000000 19 H 2.258743 2.886919 1.801357 0.000000 20 H 2.505370 2.509518 4.196697 4.197530 0.000000 21 H 3.443282 4.747898 4.039862 2.370413 4.951754 22 H 2.370413 4.039863 4.747899 3.443283 3.263935 23 H 4.197530 4.196697 2.509518 2.505370 5.021546 21 22 23 21 H 0.000000 22 H 2.761421 0.000000 23 H 3.263935 4.951755 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1749110 0.7236991 0.5834735 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4339267431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000275 0.000000 0.000087 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866251893896E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.26D-08 NDo= 72 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 -0.001407280 0.000002477 0.000865965 2 6 -0.001407279 -0.000002477 0.000865964 3 6 -0.001483327 0.000009030 0.000934595 4 6 -0.001483325 -0.000009030 0.000934594 5 1 -0.000132080 0.000001068 0.000084008 6 1 -0.000132080 -0.000001068 0.000084008 7 6 0.000978213 -0.000000016 -0.000571874 8 6 0.001983845 0.000004138 -0.001502280 9 6 0.001983849 -0.000004138 -0.001502284 10 6 0.000978220 0.000000017 -0.000571879 11 8 0.000560723 0.000000000 -0.000061893 12 8 0.000701728 0.000027591 -0.000205581 13 8 0.000701731 -0.000027591 -0.000205584 14 6 -0.000897361 0.000004854 0.000453839 15 6 -0.000897361 -0.000004854 0.000453839 16 1 -0.000015797 -0.000005247 0.000064087 17 1 -0.000075413 0.000000573 -0.000026073 18 1 -0.000075413 -0.000000572 -0.000026072 19 1 -0.000015798 0.000005246 0.000064087 20 1 -0.000151873 -0.000002433 0.000101306 21 1 0.000218975 0.000005770 -0.000167039 22 1 0.000218975 -0.000005770 -0.000167038 23 1 -0.000151873 0.000002433 0.000101305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983849 RMS 0.000662251 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 = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002678888 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.50495 # 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 -1.035371 -0.724313 1.459232 2 6 0 -1.035371 0.724313 1.459232 3 6 0 -1.762970 1.409293 0.562256 4 6 0 -1.762970 -1.409293 0.562255 5 1 0 -0.414082 -1.231860 2.213397 6 1 0 -0.414082 1.231859 2.213398 7 6 0 1.552549 1.136544 -0.346951 8 6 0 0.584274 0.674733 -1.390891 9 6 0 0.584274 -0.674732 -1.390892 10 6 0 1.552548 -1.136544 -0.346951 11 8 0 2.131743 0.000000 0.252799 12 8 0 1.914749 -2.223482 0.063982 13 8 0 1.914750 2.223481 0.063982 14 6 0 -2.626058 0.760996 -0.453717 15 6 0 -2.626058 -0.760996 -0.453717 16 1 0 -2.311763 1.129145 -1.469980 17 1 0 -3.678940 1.126789 -0.296852 18 1 0 -3.678940 -1.126788 -0.296851 19 1 0 -2.311764 -1.129145 -1.469981 20 1 0 -1.764664 2.510820 0.547791 21 1 0 0.009436 -1.380580 -1.990832 22 1 0 0.009437 1.380582 -1.990832 23 1 0 -1.764664 -2.510820 0.547790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448626 0.000000 3 C 2.426158 1.342820 0.000000 4 C 1.342820 2.426158 2.818586 0.000000 5 H 1.101077 2.186636 3.394327 2.139452 0.000000 6 H 2.186636 1.101077 2.139452 3.394327 2.463719 7 C 3.663661 3.182697 3.448726 4.277921 4.004042 8 C 3.564237 3.278554 3.140687 3.696958 4.197941 9 C 3.278553 3.564236 3.696958 3.140687 3.781270 10 C 3.182697 3.663661 4.277921 3.448726 3.229876 11 O 3.465649 3.465649 4.153392 4.153391 3.441315 12 O 3.591300 4.397661 5.193356 3.799578 3.320655 13 O 4.397662 3.591301 3.799580 5.193356 4.688584 14 C 2.897551 2.488173 1.482367 2.547013 3.997226 15 C 2.488173 2.897551 2.547013 1.482367 3.496864 16 H 3.693882 3.220769 2.123591 3.297700 4.768942 17 H 3.674080 3.199106 2.118683 3.292525 4.745933 18 H 3.199105 3.674080 3.292524 2.118683 4.119671 19 H 3.220769 3.693883 3.297700 2.123591 4.144758 20 H 3.439285 2.134058 1.101624 3.920140 4.313464 21 H 3.664049 4.174343 4.176491 3.108135 4.228124 22 H 4.174344 3.664049 3.108136 4.176491 4.967873 23 H 2.134058 3.439285 3.920140 1.101624 2.496810 6 7 8 9 10 6 H 0.000000 7 C 3.229877 0.000000 8 C 3.781270 1.496876 0.000000 9 C 4.197941 2.303930 1.349465 0.000000 10 C 4.004042 2.273089 2.303930 1.496876 0.000000 11 O 3.441316 1.409574 2.356192 2.356192 1.409574 12 O 4.688584 3.404384 3.505206 2.507079 1.217164 13 O 3.320657 1.217164 2.507079 3.505206 3.404384 14 C 3.496864 4.196808 3.345440 3.639484 4.590513 15 C 3.997226 4.590514 3.639485 3.345440 4.196807 16 H 4.144758 4.024196 2.932537 3.412808 4.618165 17 H 4.119672 5.231738 4.424508 4.755775 5.700321 18 H 4.745932 5.700321 4.755775 4.424508 5.231738 19 H 4.768943 4.618166 3.412809 2.932538 4.024196 20 H 2.496810 3.700419 3.556293 4.407238 5.010762 21 H 4.967873 3.379269 2.216908 1.090224 2.267839 22 H 4.228125 2.267839 1.090224 2.216908 3.379269 23 H 4.313464 5.010762 4.407238 3.556292 3.700418 11 12 13 14 15 11 O 0.000000 12 O 2.242010 0.000000 13 O 2.242010 4.446963 0.000000 14 C 4.869800 5.458393 4.798523 0.000000 15 C 4.869801 4.798522 5.458394 1.521992 0.000000 16 H 4.897722 5.608614 4.627529 1.125658 2.168918 17 H 5.944393 6.530228 5.711594 1.125598 2.167233 18 H 5.944393 5.711593 6.530228 2.167233 1.125598 19 H 4.897723 4.627529 5.608615 2.168918 1.125658 20 H 4.644699 6.015461 3.722194 2.192465 3.528427 21 H 3.382908 2.926254 4.565276 3.727587 3.113269 22 H 3.382908 4.565276 2.926254 3.113269 3.727588 23 H 4.644699 3.722192 6.015461 3.528427 2.192465 16 17 18 19 20 16 H 0.000000 17 H 1.801502 0.000000 18 H 2.886978 2.253577 0.000000 19 H 2.258289 2.886978 1.801502 0.000000 20 H 2.505942 2.508668 4.196435 4.197626 0.000000 21 H 3.458030 4.770806 4.066707 2.392170 4.973434 22 H 2.392169 4.066707 4.770807 3.458032 3.296890 23 H 4.197626 4.196436 2.508668 2.505942 5.021641 21 22 23 21 H 0.000000 22 H 2.761162 0.000000 23 H 3.296889 4.973434 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1720806 0.7182517 0.5806338 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.8626363737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000275 0.000000 0.000093 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.870455216354E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=2.20D-08 NDo= 72 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 -0.001392562 0.000002515 0.000872937 2 6 -0.001392564 -0.000002515 0.000872938 3 6 -0.001395848 0.000006166 0.000878817 4 6 -0.001395849 -0.000006166 0.000878818 5 1 -0.000133033 0.000001030 0.000085931 6 1 -0.000133033 -0.000001030 0.000085931 7 6 0.000935070 -0.000000533 -0.000550876 8 6 0.001890418 0.000004373 -0.001421320 9 6 0.001890413 -0.000004374 -0.001421316 10 6 0.000935064 0.000000532 -0.000550870 11 8 0.000532874 0.000000000 -0.000070807 12 8 0.000686911 0.000024447 -0.000227444 13 8 0.000686906 -0.000024446 -0.000227439 14 6 -0.000840608 0.000004511 0.000425940 15 6 -0.000840609 -0.000004511 0.000425941 16 1 -0.000016223 -0.000004534 0.000060098 17 1 -0.000070484 0.000000297 -0.000023390 18 1 -0.000070485 -0.000000298 -0.000023391 19 1 -0.000016222 0.000004535 0.000060098 20 1 -0.000139685 -0.000001941 0.000092474 21 1 0.000209617 0.000005583 -0.000157771 22 1 0.000209617 -0.000005583 -0.000157772 23 1 -0.000139685 0.000001941 0.000092474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890418 RMS 0.000634327 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 = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002656089 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 7.76378 # 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 -1.045541 -0.724311 1.465625 2 6 0 -1.045541 0.724311 1.465625 3 6 0 -1.772885 1.409321 0.568565 4 6 0 -1.772885 -1.409321 0.568564 5 1 0 -0.425717 -1.231797 2.221009 6 1 0 -0.425718 1.231797 2.221009 7 6 0 1.559284 1.136532 -0.350892 8 6 0 0.597765 0.674695 -1.401120 9 6 0 0.597764 -0.674695 -1.401120 10 6 0 1.559283 -1.136532 -0.350892 11 8 0 2.134687 0.000000 0.252472 12 8 0 1.918519 -2.223417 0.062706 13 8 0 1.918520 2.223417 0.062707 14 6 0 -2.632033 0.760990 -0.450674 15 6 0 -2.632034 -0.760990 -0.450675 16 1 0 -2.312839 1.128950 -1.465530 17 1 0 -3.685525 1.126946 -0.298662 18 1 0 -3.685525 -1.126946 -0.298662 19 1 0 -2.312840 -1.128949 -1.465530 20 1 0 -1.776358 2.510847 0.555549 21 1 0 0.026708 -1.380471 -2.004759 22 1 0 0.026708 1.380473 -2.004759 23 1 0 -1.776358 -2.510847 0.555547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448622 0.000000 3 C 2.426136 1.342753 0.000000 4 C 1.342753 2.426136 2.818643 0.000000 5 H 1.101058 2.186583 3.394251 2.139380 0.000000 6 H 2.186583 1.101058 2.139380 3.394251 2.463594 7 C 3.680703 3.202307 3.467443 4.293031 4.020433 8 C 3.588300 3.304715 3.168487 3.720586 4.219247 9 C 3.304715 3.588300 3.720586 3.168487 3.804957 10 C 3.202306 3.680703 4.293031 3.467442 3.250227 11 O 3.479973 3.479973 4.165959 4.165959 3.456607 12 O 3.605711 4.409414 5.203763 3.813805 3.337218 13 O 4.409415 3.605712 3.813806 5.203763 4.700237 14 C 2.897461 2.488073 1.482336 2.547006 3.997114 15 C 2.488073 2.897461 2.547006 1.482336 3.496767 16 H 3.692193 3.218920 2.123135 3.297258 4.767066 17 H 3.675511 3.200678 2.118965 3.292860 4.747500 18 H 3.200678 3.675511 3.292860 2.118965 4.121417 19 H 3.218920 3.692193 3.297259 2.123135 4.142750 20 H 3.439271 2.134021 1.101608 3.920192 4.313395 21 H 3.691047 4.198023 4.200414 3.140280 4.252518 22 H 4.198023 3.691048 3.140281 4.200414 4.988563 23 H 2.134021 3.439271 3.920192 1.101608 2.496790 6 7 8 9 10 6 H 0.000000 7 C 3.250228 0.000000 8 C 3.804957 1.496927 0.000000 9 C 4.219247 2.303919 1.349390 0.000000 10 C 4.020433 2.273063 2.303919 1.496927 0.000000 11 O 3.456607 1.409553 2.356207 2.356207 1.409553 12 O 4.700236 3.404316 3.505173 2.507134 1.217142 13 O 3.337219 1.217142 2.507134 3.505173 3.404316 14 C 3.496767 4.209291 3.367846 3.660072 4.601921 15 C 3.997114 4.601922 3.660073 3.367846 4.209290 16 H 4.142750 4.029368 2.946542 3.424747 4.622570 17 H 4.121417 5.245078 4.445955 4.775761 5.712624 18 H 4.747500 5.712625 4.775761 4.445955 5.245077 19 H 4.767067 4.622571 3.424748 2.946542 4.029369 20 H 2.496790 3.719796 3.582801 4.428621 5.025088 21 H 4.988563 3.379256 2.216799 1.090232 2.267945 22 H 4.252519 2.267945 1.090232 2.216799 3.379256 23 H 4.313395 5.025088 4.428621 3.582800 3.719795 11 12 13 14 15 11 O 0.000000 12 O 2.241946 0.000000 13 O 2.241946 4.446834 0.000000 14 C 4.878026 5.466057 4.807264 0.000000 15 C 4.878026 4.807264 5.466057 1.521980 0.000000 16 H 4.899647 5.610549 4.630093 1.125705 2.168799 17 H 5.953874 6.539177 5.721727 1.125556 2.167315 18 H 5.953874 5.721726 6.539178 2.167315 1.125556 19 H 4.899648 4.630093 5.610550 2.168799 1.125705 20 H 4.657519 6.025634 3.738668 2.192411 3.528397 21 H 3.382953 2.926418 4.565236 3.750992 3.141312 22 H 3.382953 4.565236 2.926418 3.141313 3.750993 23 H 4.657518 3.738666 6.025634 3.528397 2.192411 16 17 18 19 20 16 H 0.000000 17 H 1.801625 0.000000 18 H 2.887025 2.253892 0.000000 19 H 2.257899 2.887025 1.801625 0.000000 20 H 2.506434 2.507943 4.196204 4.197701 0.000000 21 H 3.472959 4.793598 4.093375 2.414024 4.994856 22 H 2.414024 4.093375 4.793599 3.472960 3.329260 23 H 4.197700 4.196205 2.507943 2.506433 5.021694 21 22 23 21 H 0.000000 22 H 2.760944 0.000000 23 H 3.329259 4.994856 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1692552 0.7128466 0.5777974 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2938823219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000275 0.000000 0.000099 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874478731307E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.14D-08 NDo= 72 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 -0.001373097 0.000002332 0.000873503 2 6 -0.001373095 -0.000002333 0.000873501 3 6 -0.001315547 0.000003856 0.000827692 4 6 -0.001315544 -0.000003855 0.000827690 5 1 -0.000133189 0.000001016 0.000086962 6 1 -0.000133189 -0.000001016 0.000086962 7 6 0.000893876 -0.000001021 -0.000530114 8 6 0.001800386 0.000004522 -0.001343685 9 6 0.001800391 -0.000004523 -0.001343689 10 6 0.000893883 0.000001021 -0.000530120 11 8 0.000507011 0.000000001 -0.000078662 12 8 0.000672382 0.000021555 -0.000245627 13 8 0.000672384 -0.000021555 -0.000245630 14 6 -0.000787642 0.000004230 0.000399527 15 6 -0.000787642 -0.000004229 0.000399528 16 1 -0.000016296 -0.000003924 0.000056441 17 1 -0.000065876 0.000000051 -0.000021225 18 1 -0.000065876 -0.000000051 -0.000021223 19 1 -0.000016297 0.000003924 0.000056441 20 1 -0.000128858 -0.000001550 0.000084669 21 1 0.000200347 0.000005390 -0.000148805 22 1 0.000200347 -0.000005390 -0.000148805 23 1 -0.000128857 0.000001550 0.000084669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800391 RMS 0.000607568 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 = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002645345 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 8.02260 # 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 -1.055998 -0.724308 1.472288 2 6 0 -1.055999 0.724308 1.472288 3 6 0 -1.782655 1.409340 0.574777 4 6 0 -1.782655 -1.409340 0.574777 5 1 0 -0.437838 -1.231741 2.229041 6 1 0 -0.437838 1.231740 2.229042 7 6 0 1.566012 1.136519 -0.354851 8 6 0 0.611182 0.674662 -1.411219 9 6 0 0.611182 -0.674661 -1.411220 10 6 0 1.566012 -1.136519 -0.354851 11 8 0 2.137617 0.000000 0.252088 12 8 0 1.922373 -2.223361 0.061277 13 8 0 1.922374 2.223361 0.061277 14 6 0 -2.637886 0.760984 -0.447695 15 6 0 -2.637886 -0.760984 -0.447695 16 1 0 -2.313980 1.128784 -1.461158 17 1 0 -3.691960 1.127079 -0.300389 18 1 0 -3.691961 -1.127078 -0.300389 19 1 0 -2.313981 -1.128783 -1.461158 20 1 0 -1.787644 2.510859 0.562984 21 1 0 0.043934 -1.380381 -2.018518 22 1 0 0.043935 1.380382 -2.018517 23 1 0 -1.787644 -2.510859 0.562982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448616 0.000000 3 C 2.426110 1.342693 0.000000 4 C 1.342693 2.426110 2.818680 0.000000 5 H 1.101039 2.186532 3.394176 2.139314 0.000000 6 H 2.186532 1.101039 2.139314 3.394176 2.463481 7 C 3.698115 3.222312 3.486002 4.308037 4.037396 8 C 3.612647 3.331152 3.195996 3.744022 4.241027 9 C 3.331151 3.612647 3.744022 3.195996 3.829135 10 C 3.222311 3.698115 4.308037 3.486002 3.271235 11 O 3.494666 3.494666 4.178386 4.178385 3.472535 12 O 3.620609 4.421584 5.214157 3.827995 3.354565 13 O 4.421584 3.620610 3.827996 5.214158 4.712487 14 C 2.897377 2.487981 1.482307 2.546994 3.997009 15 C 2.487981 2.897377 2.546994 1.482307 3.496676 16 H 3.690741 3.217331 2.122746 3.296878 4.765454 17 H 3.676726 3.202016 2.119206 3.293142 4.748827 18 H 3.202015 3.676725 3.293141 2.119206 4.122897 19 H 3.217332 3.690741 3.296879 2.122746 4.141024 20 H 3.439250 2.133988 1.101593 3.920220 4.313325 21 H 3.718334 4.222001 4.224234 3.172136 4.277377 22 H 4.222001 3.718334 3.172136 4.224234 5.009695 23 H 2.133988 3.439250 3.920220 1.101593 2.496772 6 7 8 9 10 6 H 0.000000 7 C 3.271236 0.000000 8 C 3.829136 1.496972 0.000000 9 C 4.241027 2.303908 1.349323 0.000000 10 C 4.037397 2.273038 2.303908 1.496972 0.000000 11 O 3.472536 1.409533 2.356218 2.356218 1.409533 12 O 4.712487 3.404255 3.505140 2.507178 1.217120 13 O 3.354567 1.217120 2.507178 3.505140 3.404255 14 C 3.496676 4.221659 3.390026 3.680475 4.613230 15 C 3.997009 4.613231 3.680476 3.390026 4.221659 16 H 4.141024 4.034639 2.960624 3.436783 4.627077 17 H 4.122898 5.258263 4.467176 4.795544 5.724780 18 H 4.748826 5.724781 4.795545 4.467176 5.258263 19 H 4.765454 4.627078 3.436784 2.960624 4.034639 20 H 2.496772 3.738748 3.608804 4.449650 5.039126 21 H 5.009695 3.379245 2.216705 1.090239 2.268033 22 H 4.277377 2.268033 1.090239 2.216705 3.379245 23 H 4.313325 5.039126 4.449649 3.608803 3.738747 11 12 13 14 15 11 O 0.000000 12 O 2.241891 0.000000 13 O 2.241891 4.446722 0.000000 14 C 4.886126 5.473695 4.815971 0.000000 15 C 4.886126 4.815970 5.473696 1.521968 0.000000 16 H 4.901641 5.612608 4.632775 1.125743 2.168696 17 H 5.963180 6.548053 5.731788 1.125521 2.167384 18 H 5.963180 5.731787 6.548053 2.167384 1.125521 19 H 4.901641 4.632775 5.612609 2.168696 1.125743 20 H 4.669984 6.035626 3.754810 2.192360 3.528362 21 H 3.382988 2.926550 4.565199 3.774267 3.169116 22 H 3.382988 4.565199 2.926550 3.169117 3.774268 23 H 4.669983 3.754809 6.035626 3.528362 2.192360 16 17 18 19 20 16 H 0.000000 17 H 1.801726 0.000000 18 H 2.887062 2.254157 0.000000 19 H 2.257567 2.887062 1.801726 0.000000 20 H 2.506853 2.507326 4.196000 4.197758 0.000000 21 H 3.488025 4.816246 4.119835 2.435922 5.016032 22 H 2.435922 4.119835 4.816247 3.488026 3.361072 23 H 4.197758 4.196001 2.507326 2.506852 5.021717 21 22 23 21 H 0.000000 22 H 2.760763 0.000000 23 H 3.361072 5.016032 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1664417 0.7074849 0.5749635 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7279602160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000276 0.000000 0.000105 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.878329657561E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.08D-08 NDo= 72 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 -0.001349327 0.000002001 0.000868228 2 6 -0.001349331 -0.000002001 0.000868231 3 6 -0.001241569 0.000001967 0.000780545 4 6 -0.001241572 -0.000001967 0.000780548 5 1 -0.000132619 0.000001016 0.000087185 6 1 -0.000132619 -0.000001016 0.000087185 7 6 0.000854475 -0.000001451 -0.000509547 8 6 0.001713470 0.000004587 -0.001269097 9 6 0.001713465 -0.000004587 -0.001269092 10 6 0.000854470 0.000001451 -0.000509541 11 8 0.000483125 -0.000000001 -0.000085608 12 8 0.000658056 0.000018929 -0.000260368 13 8 0.000658052 -0.000018928 -0.000260363 14 6 -0.000738330 0.000004001 0.000374604 15 6 -0.000738332 -0.000004001 0.000374605 16 1 -0.000016112 -0.000003402 0.000053089 17 1 -0.000061574 -0.000000169 -0.000019469 18 1 -0.000061574 0.000000168 -0.000019471 19 1 -0.000016111 0.000003402 0.000053088 20 1 -0.000119219 -0.000001244 0.000077760 21 1 0.000191197 0.000005196 -0.000140136 22 1 0.000191197 -0.000005196 -0.000140136 23 1 -0.000119220 0.000001244 0.000077760 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713470 RMS 0.000581791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002645269 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.28143 # 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 -1.066720 -0.724303 1.479191 2 6 0 -1.066720 0.724303 1.479191 3 6 0 -1.792300 1.409351 0.580902 4 6 0 -1.792300 -1.409351 0.580901 5 1 0 -0.450401 -1.231690 2.237448 6 1 0 -0.450401 1.231689 2.237448 7 6 0 1.572736 1.136507 -0.358826 8 6 0 0.624522 0.674632 -1.421185 9 6 0 0.624522 -0.674631 -1.421185 10 6 0 1.572735 -1.136507 -0.358826 11 8 0 2.140541 0.000000 0.251647 12 8 0 1.926314 -2.223314 0.059703 13 8 0 1.926315 2.223313 0.059703 14 6 0 -2.643624 0.760979 -0.444778 15 6 0 -2.643624 -0.760978 -0.444778 16 1 0 -2.315167 1.128643 -1.456859 17 1 0 -3.698258 1.127188 -0.302056 18 1 0 -3.698258 -1.127187 -0.302056 19 1 0 -2.315168 -1.128642 -1.456859 20 1 0 -1.798573 2.510859 0.570132 21 1 0 0.061097 -1.380307 -2.032091 22 1 0 0.061098 1.380308 -2.032091 23 1 0 -1.798572 -2.510859 0.570131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448606 0.000000 3 C 2.426081 1.342640 0.000000 4 C 1.342640 2.426081 2.818703 0.000000 5 H 1.101019 2.186483 3.394103 2.139253 0.000000 6 H 2.186483 1.101019 2.139253 3.394103 2.463379 7 C 3.715864 3.242676 3.504426 4.322956 4.054883 8 C 3.637238 3.357819 3.223228 3.767275 4.263228 9 C 3.357819 3.637238 3.767275 3.223227 3.853747 10 C 3.242675 3.715864 4.322956 3.504425 3.292837 11 O 3.509701 3.509702 4.190694 4.190694 3.489046 12 O 3.635963 4.434145 5.224557 3.842170 3.372634 13 O 4.434146 3.635964 3.842171 5.224557 4.725293 14 C 2.897299 2.487896 1.482281 2.546979 3.996910 15 C 2.487896 2.897299 2.546979 1.482281 3.496589 16 H 3.689501 3.215976 2.122418 3.296554 4.764076 17 H 3.677751 3.203146 2.119411 3.293375 4.749943 18 H 3.203146 3.677750 3.293375 2.119411 4.124145 19 H 3.215976 3.689501 3.296555 2.122418 4.139550 20 H 3.439225 2.133959 1.101578 3.920230 4.313256 21 H 3.745853 4.246229 4.247942 3.203694 4.302636 22 H 4.246229 3.745854 3.203695 4.247942 5.031215 23 H 2.133959 3.439225 3.920230 1.101578 2.496755 6 7 8 9 10 6 H 0.000000 7 C 3.292838 0.000000 8 C 3.853748 1.497012 0.000000 9 C 4.263228 2.303896 1.349263 0.000000 10 C 4.054883 2.273015 2.303896 1.497012 0.000000 11 O 3.489047 1.409514 2.356227 2.356227 1.409514 12 O 4.725293 3.404200 3.505107 2.507212 1.217100 13 O 3.372636 1.217100 2.507212 3.505107 3.404200 14 C 3.496589 4.233922 3.411980 3.700692 4.624449 15 C 3.996910 4.624449 3.700693 3.411980 4.233922 16 H 4.139550 4.039991 2.974756 3.448890 4.631670 17 H 4.124145 5.271307 4.488171 4.815125 5.736803 18 H 4.749942 5.736803 4.815125 4.488171 5.271307 19 H 4.764077 4.631671 3.448891 2.974756 4.039991 20 H 2.496755 3.757330 3.634345 4.470356 5.052916 21 H 5.031215 3.379234 2.216625 1.090244 2.268106 22 H 4.302637 2.268106 1.090244 2.216625 3.379234 23 H 4.313256 5.052916 4.470356 3.634344 3.757329 11 12 13 14 15 11 O 0.000000 12 O 2.241843 0.000000 13 O 2.241843 4.446627 0.000000 14 C 4.894112 5.481317 4.824652 0.000000 15 C 4.894112 4.824651 5.481318 1.521957 0.000000 16 H 4.903689 5.614778 4.635562 1.125775 2.168608 17 H 5.972329 6.556869 5.741792 1.125491 2.167439 18 H 5.972329 5.741791 6.556870 2.167439 1.125491 19 H 4.903689 4.635562 5.614779 2.168608 1.125775 20 H 4.682143 6.045470 3.770677 2.192313 3.528325 21 H 3.383016 2.926653 4.565164 3.797392 3.196662 22 H 3.383016 4.565164 2.926653 3.196663 3.797393 23 H 4.682143 3.770676 6.045470 3.528325 2.192313 16 17 18 19 20 16 H 0.000000 17 H 1.801808 0.000000 18 H 2.887089 2.254375 0.000000 19 H 2.257285 2.887088 1.801808 0.000000 20 H 2.507207 2.506803 4.195819 4.197801 0.000000 21 H 3.503192 4.838729 4.146064 2.457817 5.036975 22 H 2.457817 4.146064 4.838730 3.503193 3.392357 23 H 4.197801 4.195819 2.506803 2.507206 5.021718 21 22 23 21 H 0.000000 22 H 2.760616 0.000000 23 H 3.392356 5.036975 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1636469 0.7021668 0.5721307 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.1650899033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000277 0.000000 0.000110 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.882014076633E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.82D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=2.02D-08 NDo= 72 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 -0.001321701 0.000001561 0.000857712 2 6 -0.001321695 -0.000001561 0.000857707 3 6 -0.001173147 0.000000408 0.000736793 4 6 -0.001173142 -0.000000408 0.000736789 5 1 -0.000131387 0.000001029 0.000086689 6 1 -0.000131387 -0.000001028 0.000086689 7 6 0.000816679 -0.000001835 -0.000489109 8 6 0.001629415 0.000004590 -0.001197307 9 6 0.001629420 -0.000004590 -0.001197312 10 6 0.000816685 0.000001834 -0.000489115 11 8 0.000461161 0.000000001 -0.000091749 12 8 0.000643818 0.000016559 -0.000271873 13 8 0.000643821 -0.000016559 -0.000271877 14 6 -0.000692536 0.000003816 0.000351157 15 6 -0.000692535 -0.000003816 0.000351156 16 1 -0.000015747 -0.000002960 0.000050010 17 1 -0.000057558 -0.000000357 -0.000018036 18 1 -0.000057558 0.000000358 -0.000018034 19 1 -0.000015749 0.000002959 0.000050010 20 1 -0.000110609 -0.000001012 0.000071618 21 1 0.000182182 0.000005000 -0.000131768 22 1 0.000182182 -0.000005000 -0.000131767 23 1 -0.000110608 0.000001012 0.000071617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629420 RMS 0.000556848 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002654123 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.54025 # 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 -1.077683 -0.724297 1.486306 2 6 0 -1.077683 0.724297 1.486306 3 6 0 -1.801838 1.409356 0.586948 4 6 0 -1.801838 -1.409356 0.586947 5 1 0 -0.463365 -1.231643 2.246184 6 1 0 -0.463366 1.231643 2.246185 7 6 0 1.579457 1.136496 -0.362813 8 6 0 0.637781 0.674604 -1.431013 9 6 0 0.637781 -0.674604 -1.431013 10 6 0 1.579456 -1.136496 -0.362813 11 8 0 2.143464 0.000000 0.251149 12 8 0 1.930344 -2.223274 0.057992 13 8 0 1.930345 2.223273 0.057993 14 6 0 -2.649256 0.760973 -0.441920 15 6 0 -2.649257 -0.760973 -0.441920 16 1 0 -2.316387 1.128525 -1.452627 17 1 0 -3.704429 1.127277 -0.303680 18 1 0 -3.704429 -1.127276 -0.303680 19 1 0 -2.316388 -1.128525 -1.452627 20 1 0 -1.809190 2.510851 0.577027 21 1 0 0.078180 -1.380248 -2.045468 22 1 0 0.078181 1.380249 -2.045467 23 1 0 -1.809190 -2.510851 0.577026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448595 0.000000 3 C 2.426051 1.342591 0.000000 4 C 1.342591 2.426051 2.818713 0.000000 5 H 1.101000 2.186436 3.394032 2.139196 0.000000 6 H 2.186436 1.101000 2.139196 3.394032 2.463286 7 C 3.733923 3.263363 3.522734 4.337806 4.072846 8 C 3.662034 3.384677 3.250195 3.790355 4.285800 9 C 3.384676 3.662034 3.790355 3.250194 3.878737 10 C 3.263363 3.733923 4.337806 3.522733 3.314972 11 O 3.525055 3.525055 4.202911 4.202910 3.506091 12 O 3.651744 4.447075 5.234976 3.856349 3.391365 13 O 4.447076 3.651745 3.856351 5.234976 4.738616 14 C 2.897227 2.487819 1.482258 2.546962 3.996817 15 C 2.487819 2.897227 2.546962 1.482258 3.496506 16 H 3.688450 3.214827 2.122143 3.296281 4.762908 17 H 3.678610 3.204097 2.119584 3.293566 4.750874 18 H 3.204096 3.678609 3.293566 2.119584 4.125190 19 H 3.214827 3.688450 3.296281 2.122143 4.138301 20 H 3.439197 2.133932 1.101564 3.920227 4.313188 21 H 3.773554 4.270662 4.271530 3.234953 4.328236 22 H 4.270662 3.773555 3.234953 4.271531 5.053071 23 H 2.133932 3.439197 3.920227 1.101564 2.496739 6 7 8 9 10 6 H 0.000000 7 C 3.314973 0.000000 8 C 3.878737 1.497047 0.000000 9 C 4.285800 2.303885 1.349208 0.000000 10 C 4.072846 2.272992 2.303885 1.497047 0.000000 11 O 3.506092 1.409495 2.356235 2.356235 1.409495 12 O 4.738616 3.404152 3.505075 2.507236 1.217080 13 O 3.391366 1.217080 2.507236 3.505075 3.404152 14 C 3.496506 4.246091 3.433712 3.720726 4.635586 15 C 3.996817 4.635587 3.720726 3.433712 4.246091 16 H 4.138300 4.045412 2.988916 3.461047 4.636336 17 H 4.125190 5.284225 4.508944 4.834505 5.748705 18 H 4.750873 5.748705 4.834505 4.508944 5.284224 19 H 4.762908 4.636337 3.461048 2.988917 4.045412 20 H 2.496739 3.775590 3.659467 4.490770 5.066494 21 H 5.053071 3.379225 2.216558 1.090248 2.268165 22 H 4.328237 2.268165 1.090248 2.216558 3.379225 23 H 4.313188 5.066494 4.490770 3.659466 3.775589 11 12 13 14 15 11 O 0.000000 12 O 2.241802 0.000000 13 O 2.241802 4.446547 0.000000 14 C 4.901999 5.488932 4.833320 0.000000 15 C 4.902000 4.833319 5.488933 1.521946 0.000000 16 H 4.905782 5.617049 4.638445 1.125800 2.168533 17 H 5.981341 6.565642 5.751755 1.125467 2.167483 18 H 5.981341 5.751754 6.565643 2.167483 1.125467 19 H 4.905782 4.638445 5.617051 2.168532 1.125800 20 H 4.694044 6.055200 3.786320 2.192268 3.528286 21 H 3.383036 2.926729 4.565132 3.820354 3.223938 22 H 3.383036 4.565132 2.926729 3.223938 3.820355 23 H 4.694043 3.786318 6.055200 3.528286 2.192268 16 17 18 19 20 16 H 0.000000 17 H 1.801871 0.000000 18 H 2.887106 2.254553 0.000000 19 H 2.257050 2.887106 1.801871 0.000000 20 H 2.507503 2.506363 4.195658 4.197834 0.000000 21 H 3.518431 4.861032 4.172044 2.479673 5.057697 22 H 2.479673 4.172044 4.861033 3.518432 3.423143 23 H 4.197833 4.195659 2.506363 2.507503 5.021703 21 22 23 21 H 0.000000 22 H 2.760498 0.000000 23 H 3.423142 5.057697 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1608771 0.6968919 0.5692979 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6054235150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.885537165169E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.96D-08 NDo= 72 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 -0.001290610 0.000001060 0.000842518 2 6 -0.001290617 -0.000001060 0.000842524 3 6 -0.001109578 -0.000000887 0.000695911 4 6 -0.001109583 0.000000887 0.000695915 5 1 -0.000129560 0.000001048 0.000085558 6 1 -0.000129560 -0.000001048 0.000085558 7 6 0.000780368 -0.000002174 -0.000468796 8 6 0.001548049 0.000004547 -0.001128161 9 6 0.001548043 -0.000004548 -0.001128156 10 6 0.000780363 0.000002175 -0.000468789 11 8 0.000441023 -0.000000001 -0.000097164 12 8 0.000629580 0.000014436 -0.000280390 13 8 0.000629575 -0.000014436 -0.000280384 14 6 -0.000650089 0.000003669 0.000329157 15 6 -0.000650092 -0.000003669 0.000329159 16 1 -0.000015278 -0.000002584 0.000047176 17 1 -0.000053815 -0.000000522 -0.000016838 18 1 -0.000053816 0.000000522 -0.000016840 19 1 -0.000015276 0.000002584 0.000047176 20 1 -0.000102886 -0.000000839 0.000066133 21 1 0.000173323 0.000004805 -0.000123700 22 1 0.000173323 -0.000004805 -0.000123700 23 1 -0.000102887 0.000000839 0.000066134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548049 RMS 0.000532622 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002671960 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 8.79908 # 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 -1.088867 -0.724291 1.493605 2 6 0 -1.088867 0.724291 1.493605 3 6 0 -1.811286 1.409357 0.592922 4 6 0 -1.811286 -1.409357 0.592921 5 1 0 -0.476694 -1.231601 2.255208 6 1 0 -0.476694 1.231601 2.255209 7 6 0 1.586179 1.136485 -0.366808 8 6 0 0.650957 0.674580 -1.440700 9 6 0 0.650956 -0.674579 -1.440700 10 6 0 1.586178 -1.136485 -0.366808 11 8 0 2.146395 0.000000 0.250593 12 8 0 1.934465 -2.223241 0.056154 13 8 0 1.934466 2.223240 0.056154 14 6 0 -2.654794 0.760968 -0.439119 15 6 0 -2.654795 -0.760967 -0.439119 16 1 0 -2.317630 1.128428 -1.448455 17 1 0 -3.710487 1.127347 -0.305276 18 1 0 -3.710487 -1.127347 -0.305275 19 1 0 -2.317631 -1.128428 -1.448456 20 1 0 -1.819539 2.510838 0.583698 21 1 0 0.095170 -1.380202 -2.058636 22 1 0 0.095171 1.380203 -2.058636 23 1 0 -1.819538 -2.510838 0.583697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448582 0.000000 3 C 2.426020 1.342548 0.000000 4 C 1.342548 2.426020 2.818714 0.000000 5 H 1.100981 2.186392 3.393964 2.139143 0.000000 6 H 2.186392 1.100981 2.139143 3.393964 2.463202 7 C 3.752265 3.284343 3.540947 4.352603 4.091240 8 C 3.687000 3.411686 3.276912 3.813272 4.308696 9 C 3.411685 3.687000 3.813272 3.276911 3.904050 10 C 3.284342 3.752264 4.352603 3.540946 3.337583 11 O 3.540705 3.540706 4.215058 4.215058 3.523623 12 O 3.667922 4.460352 5.245430 3.870552 3.410700 13 O 4.460353 3.667923 3.870554 5.245430 4.752416 14 C 2.897161 2.487749 1.482236 2.546944 3.996730 15 C 2.487749 2.897161 2.546944 1.482236 3.496429 16 H 3.687566 3.213862 2.121916 3.296052 4.761923 17 H 3.679324 3.204889 2.119729 3.293720 4.751645 18 H 3.204889 3.679324 3.293719 2.119729 4.126059 19 H 3.213862 3.687567 3.296052 2.121916 4.137248 20 H 3.439167 2.133908 1.101550 3.920214 4.313123 21 H 3.801391 4.295259 4.294994 3.265912 4.354120 22 H 4.295259 3.801392 3.265912 4.294994 5.075215 23 H 2.133908 3.439167 3.920214 1.101550 2.496723 6 7 8 9 10 6 H 0.000000 7 C 3.337584 0.000000 8 C 3.904050 1.497077 0.000000 9 C 4.308696 2.303874 1.349159 0.000000 10 C 4.091240 2.272969 2.303874 1.497077 0.000000 11 O 3.523624 1.409477 2.356240 2.356240 1.409477 12 O 4.752416 3.404108 3.505043 2.507253 1.217062 13 O 3.410702 1.217062 2.507253 3.505043 3.404108 14 C 3.496429 4.258180 3.455230 3.740581 4.646655 15 C 3.996730 4.646656 3.740582 3.455230 4.258179 16 H 4.137248 4.050895 3.003090 3.473241 4.641068 17 H 4.126059 5.297031 4.529500 4.853690 5.760502 18 H 4.751645 5.760502 4.853691 4.529500 5.297030 19 H 4.761924 4.641069 3.473242 3.003090 4.050895 20 H 2.496723 3.793576 3.684206 4.510922 5.079895 21 H 5.075215 3.379216 2.216500 1.090251 2.268212 22 H 4.354121 2.268212 1.090251 2.216500 3.379216 23 H 4.313123 5.079895 4.510922 3.684206 3.793575 11 12 13 14 15 11 O 0.000000 12 O 2.241767 0.000000 13 O 2.241767 4.446481 0.000000 14 C 4.909806 5.496553 4.841988 0.000000 15 C 4.909806 4.841988 5.496554 1.521935 0.000000 16 H 4.907916 5.619417 4.641421 1.125819 2.168469 17 H 5.990239 6.574386 5.761693 1.125448 2.167517 18 H 5.990239 5.761692 6.574387 2.167517 1.125448 19 H 4.907917 4.641421 5.619419 2.168469 1.125819 20 H 4.705730 6.064845 3.801785 2.192225 3.528245 21 H 3.383049 2.926783 4.565101 3.843143 3.250937 22 H 3.383049 4.565101 2.926783 3.250938 3.843144 23 H 4.705730 3.801783 6.064845 3.528245 2.192225 16 17 18 19 20 16 H 0.000000 17 H 1.801918 0.000000 18 H 2.887115 2.254694 0.000000 19 H 2.256856 2.887114 1.801918 0.000000 20 H 2.507748 2.505994 4.195515 4.197857 0.000000 21 H 3.533717 4.883144 4.197765 2.501463 5.078212 22 H 2.501463 4.197765 4.883145 3.533718 3.453458 23 H 4.197856 4.195515 2.505994 2.507748 5.021676 21 22 23 21 H 0.000000 22 H 2.760406 0.000000 23 H 3.453458 5.078212 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1581385 0.6916596 0.5664633 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0490548475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.888903410095E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.94D-08 NDo= 72 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 -0.001256480 0.000000520 0.000823234 2 6 -0.001256473 -0.000000520 0.000823228 3 6 -0.001050271 -0.000001974 0.000657487 4 6 -0.001050266 0.000001974 0.000657483 5 1 -0.000127200 0.000001071 0.000083874 6 1 -0.000127200 -0.000001071 0.000083874 7 6 0.000745394 -0.000002467 -0.000448591 8 6 0.001469216 0.000004466 -0.001061517 9 6 0.001469222 -0.000004467 -0.001061523 10 6 0.000745399 0.000002466 -0.000448599 11 8 0.000422595 0.000000001 -0.000101897 12 8 0.000615240 0.000012552 -0.000286116 13 8 0.000615243 -0.000012551 -0.000286121 14 6 -0.000610831 0.000003549 0.000308572 15 6 -0.000610830 -0.000003549 0.000308571 16 1 -0.000014754 -0.000002267 0.000044558 17 1 -0.000050332 -0.000000661 -0.000015816 18 1 -0.000050332 0.000000662 -0.000015814 19 1 -0.000014756 0.000002266 0.000044558 20 1 -0.000095928 -0.000000713 0.000061209 21 1 0.000164635 0.000004613 -0.000115932 22 1 0.000164635 -0.000004613 -0.000115931 23 1 -0.000095927 0.000000713 0.000061208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469222 RMS 0.000509026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002697057 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.05791 # 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 -1.100252 -0.724284 1.501062 2 6 0 -1.100252 0.724284 1.501062 3 6 0 -1.820660 1.409354 0.598831 4 6 0 -1.820660 -1.409354 0.598830 5 1 0 -0.490350 -1.231563 2.264478 6 1 0 -0.490350 1.231563 2.264479 7 6 0 1.592904 1.136474 -0.370809 8 6 0 0.664047 0.674558 -1.450243 9 6 0 0.664047 -0.674557 -1.450243 10 6 0 1.592904 -1.136474 -0.370810 11 8 0 2.149341 0.000000 0.249979 12 8 0 1.938682 -2.223214 0.054195 13 8 0 1.938683 2.223214 0.054196 14 6 0 -2.660250 0.760962 -0.436369 15 6 0 -2.660250 -0.760962 -0.436370 16 1 0 -2.318893 1.128350 -1.444338 17 1 0 -3.716445 1.127402 -0.306852 18 1 0 -3.716445 -1.127401 -0.306852 19 1 0 -2.318895 -1.128349 -1.444338 20 1 0 -1.829658 2.510820 0.590172 21 1 0 0.112056 -1.380168 -2.071590 22 1 0 0.112057 1.380169 -2.071589 23 1 0 -1.829658 -2.510820 0.590171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448568 0.000000 3 C 2.425988 1.342509 0.000000 4 C 1.342509 2.425988 2.818707 0.000000 5 H 1.100963 2.186349 3.393899 2.139093 0.000000 6 H 2.186349 1.100963 2.139093 3.393899 2.463126 7 C 3.770864 3.305586 3.559085 4.367363 4.110023 8 C 3.712103 3.438811 3.303392 3.836034 4.331868 9 C 3.438811 3.712103 3.836034 3.303391 3.929636 10 C 3.305585 3.770864 4.367363 3.559084 3.360615 11 O 3.556635 3.556635 4.227161 4.227160 3.541599 12 O 3.684472 4.473956 5.255933 3.884797 3.430585 13 O 4.473957 3.684473 3.884798 5.255933 4.766659 14 C 2.897100 2.487686 1.482216 2.546924 3.996649 15 C 2.487686 2.897100 2.546924 1.482216 3.496357 16 H 3.686830 3.213057 2.121730 3.295863 4.761101 17 H 3.679913 3.205546 2.119849 3.293841 4.752278 18 H 3.205545 3.679912 3.293841 2.119849 4.126776 19 H 3.213058 3.686831 3.295863 2.121730 4.136369 20 H 3.439135 2.133885 1.101537 3.920194 4.313060 21 H 3.829323 4.319983 4.318330 3.296572 4.380236 22 H 4.319983 3.829323 3.296573 4.318330 5.097600 23 H 2.133885 3.439135 3.920194 1.101537 2.496708 6 7 8 9 10 6 H 0.000000 7 C 3.360616 0.000000 8 C 3.929637 1.497104 0.000000 9 C 4.331868 2.303863 1.349114 0.000000 10 C 4.110023 2.272948 2.303863 1.497104 0.000000 11 O 3.541600 1.409459 2.356243 2.356243 1.409459 12 O 4.766658 3.404070 3.505012 2.507263 1.217044 13 O 3.430587 1.217044 2.507263 3.505012 3.404070 14 C 3.496357 4.270203 3.476544 3.760267 4.657669 15 C 3.996649 4.657670 3.760267 3.476544 4.270202 16 H 4.136369 4.056438 3.017266 3.485461 4.645864 17 H 4.126776 5.309743 4.549849 4.872690 5.772210 18 H 4.752278 5.772211 4.872690 4.549849 5.309742 19 H 4.761101 4.645865 3.485463 3.017267 4.056439 20 H 2.496708 3.811331 3.708600 4.530837 5.093149 21 H 5.097600 3.379209 2.216453 1.090253 2.268248 22 H 4.380236 2.268248 1.090253 2.216453 3.379209 23 H 4.313060 5.093149 4.530837 3.708600 3.811330 11 12 13 14 15 11 O 0.000000 12 O 2.241738 0.000000 13 O 2.241738 4.446428 0.000000 14 C 4.917551 5.504193 4.850672 0.000000 15 C 4.917551 4.850671 5.504194 1.521924 0.000000 16 H 4.910092 5.621880 4.644490 1.125832 2.168415 17 H 5.999046 6.583118 5.771623 1.125433 2.167542 18 H 5.999046 5.771623 6.583119 2.167542 1.125433 19 H 4.910093 4.644490 5.621881 2.168415 1.125832 20 H 4.717243 6.074433 3.817117 2.192184 3.528205 21 H 3.383057 2.926816 4.565073 3.865756 3.277659 22 H 3.383057 4.565073 2.926816 3.277659 3.865757 23 H 4.717243 3.817115 6.074433 3.528205 2.192184 16 17 18 19 20 16 H 0.000000 17 H 1.801950 0.000000 18 H 2.887116 2.254802 0.000000 19 H 2.256699 2.887115 1.801950 0.000000 20 H 2.507948 2.505687 4.195387 4.197873 0.000000 21 H 3.549031 4.905061 4.223224 2.523169 5.098531 22 H 2.523168 4.223224 4.905062 3.549033 3.483332 23 H 4.197873 4.195387 2.505687 2.507948 5.021640 21 22 23 21 H 0.000000 22 H 2.760337 0.000000 23 H 3.483331 5.098531 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1554365 0.6864685 0.5636254 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.4960285298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000283 0.000000 0.000125 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.892116803703E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.93D-08 NDo= 72 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 -0.001219664 -0.000000020 0.000800391 2 6 -0.001219672 0.000000020 0.000800398 3 6 -0.000994688 -0.000002887 0.000621146 4 6 -0.000994693 0.000002887 0.000621150 5 1 -0.000124367 0.000001096 0.000081715 6 1 -0.000124367 -0.000001096 0.000081716 7 6 0.000711690 -0.000002714 -0.000428532 8 6 0.001392848 0.000004355 -0.000997321 9 6 0.001392842 -0.000004356 -0.000997315 10 6 0.000711685 0.000002716 -0.000428524 11 8 0.000405740 -0.000000001 -0.000105984 12 8 0.000600723 0.000010888 -0.000289298 13 8 0.000600719 -0.000010888 -0.000289292 14 6 -0.000574582 0.000003453 0.000289353 15 6 -0.000574586 -0.000003452 0.000289356 16 1 -0.000014228 -0.000001999 0.000042130 17 1 -0.000047095 -0.000000777 -0.000014907 18 1 -0.000047095 0.000000777 -0.000014909 19 1 -0.000014226 0.000001999 0.000042130 20 1 -0.000089625 -0.000000624 0.000056761 21 1 0.000156133 0.000004424 -0.000108462 22 1 0.000156133 -0.000004424 -0.000108463 23 1 -0.000089626 0.000000624 0.000056762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392848 RMS 0.000486000 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002731953 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.31674 # 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 -1.111821 -0.724277 1.508652 2 6 0 -1.111821 0.724276 1.508652 3 6 0 -1.829976 1.409348 0.604681 4 6 0 -1.829976 -1.409348 0.604680 5 1 0 -0.504300 -1.231529 2.273956 6 1 0 -0.504301 1.231529 2.273957 7 6 0 1.599638 1.136464 -0.374814 8 6 0 0.677052 0.674537 -1.459640 9 6 0 0.677052 -0.674537 -1.459640 10 6 0 1.599637 -1.136464 -0.374814 11 8 0 2.152312 0.000000 0.249307 12 8 0 1.942996 -2.223193 0.052126 13 8 0 1.942997 2.223193 0.052126 14 6 0 -2.665637 0.760957 -0.433668 15 6 0 -2.665637 -0.760957 -0.433668 16 1 0 -2.320177 1.128287 -1.440268 17 1 0 -3.722319 1.127441 -0.308415 18 1 0 -3.722319 -1.127441 -0.308415 19 1 0 -2.320178 -1.128287 -1.440268 20 1 0 -1.839583 2.510800 0.596471 21 1 0 0.128831 -1.380144 -2.084322 22 1 0 0.128832 1.380145 -2.084322 23 1 0 -1.839583 -2.510800 0.596470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448553 0.000000 3 C 2.425956 1.342473 0.000000 4 C 1.342473 2.425956 2.818695 0.000000 5 H 1.100944 2.186309 3.393837 2.139046 0.000000 6 H 2.186309 1.100944 2.139046 3.393837 2.463058 7 C 3.789698 3.327064 3.577167 4.382102 4.129156 8 C 3.737312 3.466021 3.329648 3.858650 4.355275 9 C 3.466020 3.737312 3.858650 3.329647 3.955448 10 C 3.327063 3.789698 4.382101 3.577166 3.384017 11 O 3.572827 3.572827 4.239241 4.239241 3.559980 12 O 3.701369 4.487868 5.266497 3.899100 3.450969 13 O 4.487868 3.701370 3.899101 5.266497 4.781307 14 C 2.897045 2.487628 1.482197 2.546904 3.996574 15 C 2.487628 2.897045 2.546904 1.482197 3.496290 16 H 3.686223 3.212394 2.121581 3.295709 4.760420 17 H 3.680393 3.206084 2.119948 3.293934 4.752791 18 H 3.206084 3.680392 3.293934 2.119947 4.127362 19 H 3.212394 3.686224 3.295710 2.121581 4.135641 20 H 3.439103 2.133865 1.101524 3.920168 4.312999 21 H 3.857310 4.344798 4.341535 3.326937 4.406533 22 H 4.344798 3.857311 3.326938 4.341535 5.120184 23 H 2.133865 3.439103 3.920168 1.101524 2.496692 6 7 8 9 10 6 H 0.000000 7 C 3.384018 0.000000 8 C 3.955449 1.497127 0.000000 9 C 4.355275 2.303853 1.349074 0.000000 10 C 4.129156 2.272928 2.303853 1.497127 0.000000 11 O 3.559980 1.409442 2.356245 2.356245 1.409442 12 O 4.781307 3.404037 3.504981 2.507267 1.217026 13 O 3.450970 1.217026 2.507267 3.504981 3.404037 14 C 3.496290 4.282177 3.497665 3.779792 4.668644 15 C 3.996574 4.668645 3.779793 3.497665 4.282177 16 H 4.135641 4.062045 3.031443 3.497704 4.650724 17 H 4.127362 5.322379 4.570001 4.891514 5.783848 18 H 4.752791 5.783848 4.891514 4.570001 5.322378 19 H 4.760421 4.650725 3.497705 3.031443 4.062045 20 H 2.496692 3.828895 3.732680 4.550540 5.106287 21 H 5.120184 3.379202 2.216413 1.090254 2.268274 22 H 4.406533 2.268274 1.090254 2.216413 3.379202 23 H 4.312999 5.106287 4.550540 3.732680 3.828894 11 12 13 14 15 11 O 0.000000 12 O 2.241714 0.000000 13 O 2.241714 4.446386 0.000000 14 C 4.925256 5.511864 4.859387 0.000000 15 C 4.925256 4.859386 5.511865 1.521914 0.000000 16 H 4.912316 5.624438 4.647657 1.125841 2.168370 17 H 6.007784 6.591854 5.781563 1.125422 2.167559 18 H 6.007784 5.781562 6.591854 2.167559 1.125422 19 H 4.912317 4.647656 5.624439 2.168370 1.125841 20 H 4.728622 6.083988 3.832355 2.192145 3.528164 21 H 3.383060 2.926830 4.565046 3.888190 3.304104 22 H 3.383060 4.565046 2.926830 3.304105 3.888191 23 H 4.728621 3.832353 6.083988 3.528164 2.192145 16 17 18 19 20 16 H 0.000000 17 H 1.801969 0.000000 18 H 2.887110 2.254882 0.000000 19 H 2.256574 2.887109 1.801969 0.000000 20 H 2.508110 2.505433 4.195272 4.197884 0.000000 21 H 3.564361 4.926782 4.248419 2.544775 5.118666 22 H 2.544775 4.248419 4.926783 3.564363 3.512789 23 H 4.197883 4.195272 2.505433 2.508110 5.021599 21 22 23 21 H 0.000000 22 H 2.760288 0.000000 23 H 3.512788 5.118667 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1527765 0.6813172 0.5607825 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9463480464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000286 0.000000 0.000130 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895181013967E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.92D-08 NDo= 72 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 -0.001180571 -0.000000547 0.000774543 2 6 -0.001180563 0.000000547 0.000774536 3 6 -0.000942403 -0.000003653 0.000586623 4 6 -0.000942399 0.000003653 0.000586619 5 1 -0.000121120 0.000001119 0.000079157 6 1 -0.000121119 -0.000001119 0.000079157 7 6 0.000679146 -0.000002920 -0.000408626 8 6 0.001318875 0.000004225 -0.000935508 9 6 0.001318881 -0.000004225 -0.000935514 10 6 0.000679150 0.000002918 -0.000408635 11 8 0.000390327 0.000000001 -0.000109440 12 8 0.000585952 0.000009434 -0.000290133 13 8 0.000585954 -0.000009433 -0.000290139 14 6 -0.000541182 0.000003373 0.000271454 15 6 -0.000541180 -0.000003373 0.000271453 16 1 -0.000013728 -0.000001775 0.000039869 17 1 -0.000044092 -0.000000872 -0.000014072 18 1 -0.000044092 0.000000872 -0.000014069 19 1 -0.000013730 0.000001774 0.000039869 20 1 -0.000083887 -0.000000562 0.000052720 21 1 0.000147834 0.000004240 -0.000101294 22 1 0.000147833 -0.000004241 -0.000101293 23 1 -0.000083886 0.000000562 0.000052719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318881 RMS 0.000463507 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002775292 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.57557 # 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 -1.123558 -0.724269 1.516352 2 6 0 -1.123558 0.724269 1.516352 3 6 0 -1.839247 1.409340 0.610475 4 6 0 -1.839247 -1.409340 0.610475 5 1 0 -0.518514 -1.231499 2.283604 6 1 0 -0.518514 1.231498 2.283605 7 6 0 1.606384 1.136454 -0.378819 8 6 0 0.689972 0.674519 -1.468889 9 6 0 0.689972 -0.674519 -1.468889 10 6 0 1.606383 -1.136454 -0.378819 11 8 0 2.155316 0.000000 0.248576 12 8 0 1.947411 -2.223178 0.049953 13 8 0 1.947412 2.223177 0.049953 14 6 0 -2.670969 0.760952 -0.431008 15 6 0 -2.670969 -0.760952 -0.431008 16 1 0 -2.321484 1.128239 -1.436238 17 1 0 -3.728122 1.127468 -0.309968 18 1 0 -3.728122 -1.127468 -0.309967 19 1 0 -2.321485 -1.128239 -1.436239 20 1 0 -1.849346 2.510777 0.602616 21 1 0 0.145488 -1.380128 -2.096829 22 1 0 0.145489 1.380129 -2.096829 23 1 0 -1.849345 -2.510777 0.602615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448538 0.000000 3 C 2.425924 1.342440 0.000000 4 C 1.342440 2.425924 2.818679 0.000000 5 H 1.100926 2.186271 3.393777 2.139001 0.000000 6 H 2.186271 1.100926 2.139001 3.393777 2.462997 7 C 3.808745 3.348753 3.595211 4.396833 4.148601 8 C 3.762600 3.493284 3.355692 3.881130 4.378875 9 C 3.493283 3.762600 3.881130 3.355691 3.981441 10 C 3.348753 3.808745 4.396833 3.595210 3.407743 11 O 3.589267 3.589267 4.251323 4.251323 3.578728 12 O 3.718589 4.502068 5.277134 3.913476 3.471802 13 O 4.502068 3.718590 3.913477 5.277135 4.796329 14 C 2.896994 2.487577 1.482179 2.546883 3.996504 15 C 2.487577 2.896994 2.546883 1.482179 3.496227 16 H 3.685729 3.211854 2.121463 3.295587 4.759863 17 H 3.680778 3.206520 2.120027 3.294003 4.753202 18 H 3.206519 3.680778 3.294003 2.120027 4.127835 19 H 3.211855 3.685730 3.295587 2.121463 4.135045 20 H 3.439070 2.133845 1.101512 3.920138 4.312942 21 H 3.885319 4.369673 4.364608 3.357011 4.432966 22 H 4.369673 3.885320 3.357011 4.364608 5.142927 23 H 2.133845 3.439070 3.920138 1.101512 2.496676 6 7 8 9 10 6 H 0.000000 7 C 3.407744 0.000000 8 C 3.981441 1.497146 0.000000 9 C 4.378876 2.303842 1.349038 0.000000 10 C 4.148601 2.272909 2.303842 1.497146 0.000000 11 O 3.578729 1.409425 2.356246 2.356246 1.409425 12 O 4.796329 3.404008 3.504951 2.507265 1.217010 13 O 3.471803 1.217010 2.507265 3.504951 3.404008 14 C 3.496227 4.294121 3.518607 3.799171 4.679596 15 C 3.996504 4.679596 3.799171 3.518607 4.294120 16 H 4.135045 4.067720 3.045619 3.509967 4.655654 17 H 4.127835 5.334957 4.589969 4.910174 5.795432 18 H 4.753201 5.795432 4.910175 4.589970 5.334957 19 H 4.759863 4.655655 3.509968 3.045620 4.067721 20 H 2.496676 3.846302 3.756476 4.570052 5.119333 21 H 5.142927 3.379196 2.216382 1.090255 2.268292 22 H 4.432966 2.268292 1.090255 2.216382 3.379196 23 H 4.312942 5.119333 4.570052 3.756475 3.846301 11 12 13 14 15 11 O 0.000000 12 O 2.241694 0.000000 13 O 2.241694 4.446355 0.000000 14 C 4.932942 5.519582 4.868149 0.000000 15 C 4.932942 4.868148 5.519583 1.521904 0.000000 16 H 4.914597 5.627097 4.650928 1.125845 2.168333 17 H 6.016478 6.600610 5.791529 1.125414 2.167569 18 H 6.016478 5.791528 6.600610 2.167569 1.125414 19 H 4.914598 4.650928 5.627099 2.168333 1.125845 20 H 4.739901 6.093532 3.847534 2.192107 3.528123 21 H 3.383059 2.926830 4.565021 3.910449 3.330281 22 H 3.383059 4.565021 2.926830 3.330281 3.910450 23 H 4.739901 3.847533 6.093532 3.528123 2.192107 16 17 18 19 20 16 H 0.000000 17 H 1.801976 0.000000 18 H 2.887097 2.254936 0.000000 19 H 2.256478 2.887097 1.801976 0.000000 20 H 2.508237 2.505225 4.195168 4.197890 0.000000 21 H 3.579698 4.948310 4.273356 2.566279 5.138629 22 H 2.566278 4.273356 4.948311 3.579700 3.541854 23 H 4.197890 4.195169 2.505225 2.508237 5.021555 21 22 23 21 H 0.000000 22 H 2.760257 0.000000 23 H 3.541853 5.138629 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501631 0.6762042 0.5579328 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.3999832472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000289 0.000000 0.000134 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.898099529932E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.91D-08 NDo= 72 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 -0.001139533 -0.000001049 0.000746167 2 6 -0.001139541 0.000001049 0.000746173 3 6 -0.000893029 -0.000004294 0.000553686 4 6 -0.000893034 0.000004294 0.000553690 5 1 -0.000117513 0.000001141 0.000076267 6 1 -0.000117514 -0.000001141 0.000076268 7 6 0.000647730 -0.000003081 -0.000388942 8 6 0.001247311 0.000004078 -0.000876088 9 6 0.001247305 -0.000004079 -0.000876082 10 6 0.000647727 0.000003084 -0.000388932 11 8 0.000376203 -0.000000001 -0.000112281 12 8 0.000570885 0.000008167 -0.000288864 13 8 0.000570882 -0.000008168 -0.000288857 14 6 -0.000510450 0.000003304 0.000254814 15 6 -0.000510454 -0.000003304 0.000254817 16 1 -0.000013288 -0.000001584 0.000037756 17 1 -0.000041315 -0.000000947 -0.000013270 18 1 -0.000041316 0.000000947 -0.000013272 19 1 -0.000013286 0.000001584 0.000037755 20 1 -0.000078636 -0.000000520 0.000049024 21 1 0.000139751 0.000004063 -0.000094426 22 1 0.000139751 -0.000004062 -0.000094427 23 1 -0.000078637 0.000000519 0.000049024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247311 RMS 0.000441529 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002826337 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 9.83440 # 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 -1.135446 -0.724261 1.524138 2 6 0 -1.135446 0.724261 1.524139 3 6 0 -1.848487 1.409330 0.616218 4 6 0 -1.848487 -1.409330 0.616217 5 1 0 -0.532960 -1.231472 2.293388 6 1 0 -0.532960 1.231471 2.293388 7 6 0 1.613146 1.136445 -0.382821 8 6 0 0.702808 0.674503 -1.477990 9 6 0 0.702807 -0.674502 -1.477990 10 6 0 1.613145 -1.136445 -0.382822 11 8 0 2.158363 0.000000 0.247785 12 8 0 1.951929 -2.223167 0.047685 13 8 0 1.951930 2.223166 0.047686 14 6 0 -2.676262 0.760947 -0.428385 15 6 0 -2.676262 -0.760947 -0.428385 16 1 0 -2.322824 1.128204 -1.432244 17 1 0 -3.733870 1.127484 -0.311508 18 1 0 -3.733871 -1.127484 -0.311508 19 1 0 -2.322825 -1.128203 -1.432244 20 1 0 -1.858974 2.510754 0.608624 21 1 0 0.162022 -1.380120 -2.109107 22 1 0 0.162023 1.380121 -2.109107 23 1 0 -1.858974 -2.510754 0.608622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448522 0.000000 3 C 2.425893 1.342411 0.000000 4 C 1.342411 2.425893 2.818659 0.000000 5 H 1.100907 2.186235 3.393721 2.138959 0.000000 6 H 2.186235 1.100907 2.138959 3.393721 2.462943 7 C 3.827987 3.370631 3.613232 4.411570 4.168320 8 C 3.787940 3.520572 3.381536 3.903481 4.402630 9 C 3.520572 3.787940 3.903481 3.381535 4.007571 10 C 3.370630 3.827986 4.411570 3.613232 3.431748 11 O 3.605941 3.605942 4.263426 4.263426 3.597809 12 O 3.736110 4.516540 5.287856 3.927941 3.493037 13 O 4.516540 3.736111 3.927942 5.287857 4.811692 14 C 2.896948 2.487531 1.482163 2.546862 3.996439 15 C 2.487531 2.896948 2.546862 1.482163 3.496168 16 H 3.685334 3.211422 2.121373 3.295492 4.759413 17 H 3.681082 3.206867 2.120090 3.294051 4.753523 18 H 3.206867 3.681082 3.294050 2.120090 4.128211 19 H 3.211422 3.685335 3.295492 2.121373 4.134563 20 H 3.439038 2.133827 1.101500 3.920105 4.312887 21 H 3.913317 4.394579 4.387548 3.386797 4.459491 22 H 4.394579 3.913318 3.386798 4.387548 5.165789 23 H 2.133827 3.439038 3.920105 1.101500 2.496660 6 7 8 9 10 6 H 0.000000 7 C 3.431749 0.000000 8 C 4.007571 1.497164 0.000000 9 C 4.402630 2.303832 1.349005 0.000000 10 C 4.168320 2.272891 2.303832 1.497164 0.000000 11 O 3.597810 1.409409 2.356246 2.356246 1.409409 12 O 4.811692 3.403983 3.504922 2.507259 1.216994 13 O 3.493039 1.216994 2.507259 3.504922 3.403983 14 C 3.496168 4.306053 3.539386 3.818415 4.690542 15 C 3.996439 4.690543 3.818416 3.539386 4.306053 16 H 4.134563 4.073476 3.059801 3.522256 4.660662 17 H 4.128211 5.347499 4.609771 4.928686 5.806982 18 H 4.753523 5.806982 4.928687 4.609771 5.347499 19 H 4.759414 4.660663 3.522257 3.059802 4.073477 20 H 2.496660 3.863587 3.780013 4.589394 5.132313 21 H 5.165789 3.379190 2.216356 1.090255 2.268303 22 H 4.459492 2.268303 1.090255 2.216356 3.379190 23 H 4.312887 5.132313 4.589394 3.780013 3.863586 11 12 13 14 15 11 O 0.000000 12 O 2.241679 0.000000 13 O 2.241679 4.446333 0.000000 14 C 4.940632 5.527362 4.876975 0.000000 15 C 4.940632 4.876975 5.527363 1.521894 0.000000 16 H 4.916948 5.629865 4.654316 1.125845 2.168304 17 H 6.025151 6.609402 5.801540 1.125409 2.167572 18 H 6.025151 5.801539 6.609403 2.167572 1.125409 19 H 4.916949 4.654316 5.629867 2.168304 1.125845 20 H 4.751115 6.103084 3.862687 2.192070 3.528083 21 H 3.383054 2.926815 4.564997 3.932538 3.356197 22 H 3.383054 4.564997 2.926815 3.356198 3.932539 23 H 4.751114 3.862685 6.103084 3.528083 2.192070 16 17 18 19 20 16 H 0.000000 17 H 1.801972 0.000000 18 H 2.887080 2.254968 0.000000 19 H 2.256407 2.887079 1.801972 0.000000 20 H 2.508334 2.505057 4.195075 4.197893 0.000000 21 H 3.595037 4.969650 4.298043 2.587676 5.158429 22 H 2.587676 4.298043 4.969651 3.595039 3.570549 23 H 4.197893 4.195075 2.505058 2.508334 5.021508 21 22 23 21 H 0.000000 22 H 2.760241 0.000000 23 H 3.570548 5.158429 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1476009 0.6711278 0.5550749 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8568768006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000293 0.000000 0.000138 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.900875780610E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.38D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.94D-08 NDo= 72 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 -0.001096933 -0.000001511 0.000715769 2 6 -0.001096925 0.000001511 0.000715762 3 6 -0.000846286 -0.000004822 0.000522177 4 6 -0.000846281 0.000004822 0.000522173 5 1 -0.000113602 0.000001157 0.000073111 6 1 -0.000113602 -0.000001158 0.000073111 7 6 0.000617379 -0.000003209 -0.000369491 8 6 0.001178147 0.000003918 -0.000819050 9 6 0.001178155 -0.000003917 -0.000819057 10 6 0.000617381 0.000003206 -0.000369504 11 8 0.000363230 0.000000001 -0.000114515 12 8 0.000555480 0.000007076 -0.000285679 13 8 0.000555482 -0.000007074 -0.000285687 14 6 -0.000482235 0.000003242 0.000239387 15 6 -0.000482233 -0.000003242 0.000239385 16 1 -0.000012918 -0.000001423 0.000035769 17 1 -0.000038754 -0.000001005 -0.000012483 18 1 -0.000038754 0.000001006 -0.000012480 19 1 -0.000012921 0.000001423 0.000035769 20 1 -0.000073808 -0.000000492 0.000045628 21 1 0.000131903 0.000003889 -0.000087863 22 1 0.000131903 -0.000003890 -0.000087862 23 1 -0.000073807 0.000000492 0.000045628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178155 RMS 0.000420065 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002884672 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.09323 # 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 -1.147472 -0.724254 1.531990 2 6 0 -1.147472 0.724253 1.531991 3 6 0 -1.857708 1.409319 0.621912 4 6 0 -1.857708 -1.409319 0.621911 5 1 0 -0.547610 -1.231448 2.303273 6 1 0 -0.547610 1.231447 2.303274 7 6 0 1.619928 1.136437 -0.386820 8 6 0 0.715560 0.674488 -1.486941 9 6 0 0.715560 -0.674487 -1.486941 10 6 0 1.619928 -1.136437 -0.386820 11 8 0 2.161463 0.000000 0.246934 12 8 0 1.956552 -2.223160 0.045330 13 8 0 1.956553 2.223159 0.045331 14 6 0 -2.681531 0.760942 -0.425793 15 6 0 -2.681531 -0.760942 -0.425793 16 1 0 -2.324207 1.128179 -1.428278 17 1 0 -3.739580 1.127491 -0.313033 18 1 0 -3.739580 -1.127490 -0.313032 19 1 0 -2.324208 -1.128179 -1.428279 20 1 0 -1.868495 2.510730 0.614509 21 1 0 0.178429 -1.380119 -2.121156 22 1 0 0.178430 1.380120 -2.121155 23 1 0 -1.868494 -2.510730 0.614508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448507 0.000000 3 C 2.425863 1.342384 0.000000 4 C 1.342384 2.425863 2.818637 0.000000 5 H 1.100889 2.186202 3.393668 2.138919 0.000000 6 H 2.186202 1.100889 2.138919 3.393668 2.462895 7 C 3.847403 3.392674 3.631248 4.426326 4.188281 8 C 3.813307 3.547860 3.407190 3.925712 4.426501 9 C 3.547860 3.813307 3.925712 3.407190 4.033798 10 C 3.392673 3.847402 4.426326 3.631247 3.455987 11 O 3.622839 3.622839 4.275573 4.275572 3.617191 12 O 3.753910 4.531266 5.298672 3.942507 3.514630 13 O 4.531266 3.753911 3.942508 5.298672 4.827364 14 C 2.896905 2.487489 1.482147 2.546841 3.996379 15 C 2.487489 2.896905 2.546841 1.482147 3.496112 16 H 3.685024 3.211083 2.121306 3.295420 4.759056 17 H 3.681317 3.207138 2.120139 3.294080 4.753769 18 H 3.207138 3.681316 3.294080 2.120139 4.128503 19 H 3.211083 3.685025 3.295421 2.121306 4.134180 20 H 3.439006 2.133809 1.101489 3.920070 4.312836 21 H 3.941275 4.419488 4.410356 3.416303 4.486068 22 H 4.419488 3.941276 3.416303 4.410356 5.188737 23 H 2.133809 3.439006 3.920070 1.101489 2.496643 6 7 8 9 10 6 H 0.000000 7 C 3.455988 0.000000 8 C 4.033798 1.497179 0.000000 9 C 4.426501 2.303821 1.348975 0.000000 10 C 4.188281 2.272873 2.303821 1.497179 0.000000 11 O 3.617191 1.409394 2.356244 2.356244 1.409394 12 O 4.827364 3.403962 3.504893 2.507250 1.216978 13 O 3.514631 1.216978 2.507250 3.504893 3.403962 14 C 3.496112 4.317994 3.560020 3.837541 4.701502 15 C 3.996379 4.701502 3.837542 3.560020 4.317994 16 H 4.134180 4.079327 3.073998 3.534576 4.665760 17 H 4.128503 5.360024 4.629422 4.947065 5.818517 18 H 4.753769 5.818517 4.947066 4.629422 5.360024 19 H 4.759057 4.665762 3.534578 3.073999 4.079327 20 H 2.496643 3.880778 3.803316 4.608583 5.145248 21 H 5.188737 3.379185 2.216336 1.090254 2.268307 22 H 4.486069 2.268307 1.090254 2.216336 3.379185 23 H 4.312836 5.145247 4.608583 3.803316 3.880777 11 12 13 14 15 11 O 0.000000 12 O 2.241667 0.000000 13 O 2.241667 4.446319 0.000000 14 C 4.948352 5.535218 4.885884 0.000000 15 C 4.948352 4.885883 5.535219 1.521885 0.000000 16 H 4.919386 5.632752 4.657833 1.125842 2.168280 17 H 6.033830 6.618248 5.811613 1.125406 2.167570 18 H 6.033830 5.811612 6.618248 2.167570 1.125406 19 H 4.919387 4.657833 5.632753 2.168280 1.125842 20 H 4.762293 6.112663 3.877841 2.192034 3.528044 21 H 3.383045 2.926790 4.564975 3.954462 3.381865 22 H 3.383045 4.564975 2.926790 3.381865 3.954463 23 H 4.762292 3.877839 6.112663 3.528044 2.192034 16 17 18 19 20 16 H 0.000000 17 H 1.801958 0.000000 18 H 2.887057 2.254981 0.000000 19 H 2.256358 2.887057 1.801958 0.000000 20 H 2.508406 2.504924 4.194990 4.197894 0.000000 21 H 3.610378 4.990813 4.322491 2.608974 5.178075 22 H 2.608974 4.322491 4.990814 3.610379 3.598894 23 H 4.197893 4.194990 2.504924 2.508406 5.021459 21 22 23 21 H 0.000000 22 H 2.760239 0.000000 23 H 3.598893 5.178075 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1450937 0.6660860 0.5522071 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3169497722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000298 0.000000 0.000142 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.903513227329E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=1.98D-08 NDo= 72 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 -0.001053078 -0.000001923 0.000683770 2 6 -0.001053086 0.000001923 0.000683777 3 6 -0.000801910 -0.000005249 0.000491960 4 6 -0.000801915 0.000005249 0.000491965 5 1 -0.000109437 0.000001171 0.000069749 6 1 -0.000109437 -0.000001171 0.000069750 7 6 0.000588074 -0.000003291 -0.000350370 8 6 0.001111450 0.000003752 -0.000764433 9 6 0.001111442 -0.000003753 -0.000764426 10 6 0.000588073 0.000003296 -0.000350356 11 8 0.000351269 -0.000000001 -0.000116153 12 8 0.000539730 0.000006140 -0.000280823 13 8 0.000539728 -0.000006142 -0.000280813 14 6 -0.000456369 0.000003182 0.000225102 15 6 -0.000456372 -0.000003182 0.000225105 16 1 -0.000012638 -0.000001286 0.000033896 17 1 -0.000036399 -0.000001047 -0.000011683 18 1 -0.000036400 0.000001047 -0.000011686 19 1 -0.000012636 0.000001287 0.000033896 20 1 -0.000069348 -0.000000474 0.000042490 21 1 0.000124304 0.000003723 -0.000081604 22 1 0.000124305 -0.000003723 -0.000081605 23 1 -0.000069349 0.000000474 0.000042490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111450 RMS 0.000399125 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002949522 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.35207 # 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 -1.159620 -0.724246 1.539887 2 6 0 -1.159620 0.724246 1.539887 3 6 0 -1.866921 1.409307 0.627558 4 6 0 -1.866921 -1.409307 0.627558 5 1 0 -0.562435 -1.231426 2.313229 6 1 0 -0.562436 1.231426 2.313229 7 6 0 1.626737 1.136428 -0.390812 8 6 0 0.728232 0.674474 -1.495742 9 6 0 0.728232 -0.674474 -1.495742 10 6 0 1.626737 -1.136428 -0.390812 11 8 0 2.164624 0.000000 0.246022 12 8 0 1.961282 -2.223156 0.042896 13 8 0 1.961284 2.223156 0.042897 14 6 0 -2.686794 0.760938 -0.423225 15 6 0 -2.686794 -0.760937 -0.423225 16 1 0 -2.325648 1.128165 -1.424336 17 1 0 -3.745267 1.127489 -0.314535 18 1 0 -3.745267 -1.127488 -0.314535 19 1 0 -2.325649 -1.128164 -1.424337 20 1 0 -1.877929 2.510705 0.620285 21 1 0 0.194708 -1.380123 -2.132973 22 1 0 0.194709 1.380124 -2.132972 23 1 0 -1.877929 -2.510705 0.620284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448492 0.000000 3 C 2.425833 1.342359 0.000000 4 C 1.342359 2.425833 2.818613 0.000000 5 H 1.100872 2.186170 3.393617 2.138881 0.000000 6 H 2.186170 1.100872 2.138881 3.393617 2.462852 7 C 3.866975 3.414862 3.649272 4.441113 4.208450 8 C 3.838678 3.575124 3.432666 3.947830 4.450453 9 C 3.575123 3.838678 3.947830 3.432666 4.060083 10 C 3.414861 3.866975 4.441113 3.649271 3.480421 11 O 3.639948 3.639948 4.287782 4.287781 3.636840 12 O 3.771968 4.546229 5.309591 3.957186 3.536536 13 O 4.546229 3.771970 3.957187 5.309591 4.843315 14 C 2.896867 2.487451 1.482133 2.546821 3.996322 15 C 2.487451 2.896867 2.546821 1.482133 3.496060 16 H 3.684789 3.210824 2.121260 3.295369 4.758779 17 H 3.681491 3.207344 2.120176 3.294094 4.753950 18 H 3.207344 3.681490 3.294093 2.120176 4.128724 19 H 3.210825 3.684789 3.295370 2.121260 4.133882 20 H 3.438975 2.133793 1.101478 3.920034 4.312787 21 H 3.969166 4.444376 4.433031 3.445532 4.512658 22 H 4.444376 3.969167 3.445533 4.433031 5.211734 23 H 2.133793 3.438975 3.920034 1.101478 2.496626 6 7 8 9 10 6 H 0.000000 7 C 3.480423 0.000000 8 C 4.060083 1.497192 0.000000 9 C 4.450453 2.303812 1.348948 0.000000 10 C 4.208450 2.272857 2.303812 1.497192 0.000000 11 O 3.636841 1.409379 2.356242 2.356242 1.409379 12 O 4.843315 3.403944 3.504865 2.507237 1.216964 13 O 3.536537 1.216964 2.507237 3.504865 3.403943 14 C 3.496060 4.329964 3.580526 3.856565 4.712493 15 C 3.996322 4.712494 3.856566 3.580526 4.329964 16 H 4.133882 4.085289 3.088222 3.546940 4.670963 17 H 4.128724 5.372553 4.648942 4.965330 5.830057 18 H 4.753950 5.830057 4.965331 4.648942 5.372553 19 H 4.758780 4.670965 3.546941 3.088223 4.085290 20 H 2.496626 3.897902 3.826407 4.627635 5.158157 21 H 5.211734 3.379181 2.216321 1.090253 2.268307 22 H 4.512659 2.268307 1.090253 2.216321 3.379181 23 H 4.312787 5.158157 4.627635 3.826406 3.897901 11 12 13 14 15 11 O 0.000000 12 O 2.241658 0.000000 13 O 2.241658 4.446312 0.000000 14 C 4.956125 5.543167 4.894892 0.000000 15 C 4.956125 4.894892 5.543167 1.521875 0.000000 16 H 4.921930 5.635769 4.661498 1.125836 2.168261 17 H 6.042538 6.627162 5.821766 1.125406 2.167564 18 H 6.042538 5.821765 6.627163 2.167564 1.125406 19 H 4.921931 4.661498 5.635771 2.168261 1.125836 20 H 4.773464 6.122285 3.893022 2.191999 3.528005 21 H 3.383034 2.926755 4.564955 3.976233 3.407299 22 H 3.383034 4.564955 2.926755 3.407299 3.976234 23 H 4.773463 3.893020 6.122285 3.528005 2.191999 16 17 18 19 20 16 H 0.000000 17 H 1.801937 0.000000 18 H 2.887031 2.254977 0.000000 19 H 2.256329 2.887030 1.801937 0.000000 20 H 2.508455 2.504820 4.194912 4.197892 0.000000 21 H 3.625723 5.011810 4.346717 2.630180 5.197576 22 H 2.630180 4.346717 5.011811 3.625725 3.626909 23 H 4.197892 4.194913 2.504821 2.508455 5.021410 21 22 23 21 H 0.000000 22 H 2.760247 0.000000 23 H 3.626908 5.197577 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1426453 0.6610773 0.5493279 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.7801058214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000303 0.000000 0.000146 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.906015433103E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.01D-08 NDo= 72 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 -0.001008332 -0.000002289 0.000650613 2 6 -0.001008325 0.000002289 0.000650607 3 6 -0.000759719 -0.000005585 0.000462965 4 6 -0.000759714 0.000005585 0.000462960 5 1 -0.000105066 0.000001177 0.000066236 6 1 -0.000105065 -0.000001177 0.000066236 7 6 0.000559791 -0.000003346 -0.000331584 8 6 0.001047237 0.000003582 -0.000712235 9 6 0.001047246 -0.000003581 -0.000712243 10 6 0.000559792 0.000003340 -0.000331599 11 8 0.000340179 0.000000002 -0.000117203 12 8 0.000523634 0.000005351 -0.000274464 13 8 0.000523634 -0.000005348 -0.000274473 14 6 -0.000432711 0.000003121 0.000211914 15 6 -0.000432710 -0.000003121 0.000211912 16 1 -0.000012445 -0.000001171 0.000032121 17 1 -0.000034244 -0.000001074 -0.000010869 18 1 -0.000034244 0.000001075 -0.000010866 19 1 -0.000012448 0.000001171 0.000032121 20 1 -0.000065215 -0.000000462 0.000039580 21 1 0.000116970 0.000003562 -0.000075654 22 1 0.000116969 -0.000003562 -0.000075653 23 1 -0.000065214 0.000000462 0.000039579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047246 RMS 0.000378727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003020382 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.61090 # 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 -1.171878 -0.724239 1.547809 2 6 0 -1.171878 0.724238 1.547809 3 6 0 -1.876136 1.409294 0.633158 4 6 0 -1.876136 -1.409294 0.633158 5 1 0 -0.577409 -1.231408 2.323223 6 1 0 -0.577409 1.231407 2.323224 7 6 0 1.633576 1.136421 -0.394795 8 6 0 0.740825 0.674462 -1.504392 9 6 0 0.740825 -0.674461 -1.504393 10 6 0 1.633576 -1.136421 -0.394795 11 8 0 2.167857 0.000000 0.245049 12 8 0 1.966122 -2.223155 0.040391 13 8 0 1.966123 2.223155 0.040392 14 6 0 -2.692067 0.760933 -0.420674 15 6 0 -2.692067 -0.760933 -0.420674 16 1 0 -2.327164 1.128158 -1.420413 17 1 0 -3.750948 1.127480 -0.316007 18 1 0 -3.750948 -1.127479 -0.316006 19 1 0 -2.327166 -1.128158 -1.420413 20 1 0 -1.887300 2.510681 0.625962 21 1 0 0.210858 -1.380132 -2.144558 22 1 0 0.210859 1.380133 -2.144558 23 1 0 -1.887300 -2.510681 0.625960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448477 0.000000 3 C 2.425804 1.342336 0.000000 4 C 1.342336 2.425804 2.818588 0.000000 5 H 1.100855 2.186141 3.393569 2.138844 0.000000 6 H 2.186141 1.100855 2.138844 3.393569 2.462815 7 C 3.886687 3.437176 3.667319 4.455943 4.228793 8 C 3.864030 3.602339 3.457974 3.969842 4.474452 9 C 3.602338 3.864030 3.969842 3.457974 4.086389 10 C 3.437175 3.886687 4.455943 3.667318 3.505011 11 O 3.657258 3.657258 4.300072 4.300072 3.656728 12 O 3.790264 4.561412 5.320621 3.971987 3.558713 13 O 4.561413 3.790265 3.971989 5.320621 4.859514 14 C 2.896832 2.487418 1.482119 2.546800 3.996270 15 C 2.487418 2.896832 2.546800 1.482119 3.496012 16 H 3.684617 3.210635 2.121231 3.295337 4.758572 17 H 3.681613 3.207494 2.120202 3.294094 4.754076 18 H 3.207493 3.681612 3.294094 2.120202 4.128884 19 H 3.210636 3.684617 3.295337 2.121231 4.133657 20 H 3.438944 2.133778 1.101467 3.919997 4.312741 21 H 3.996965 4.469218 4.455575 3.474493 4.539224 22 H 4.469218 3.996965 3.474493 4.455575 5.234747 23 H 2.133778 3.438944 3.919997 1.101467 2.496608 6 7 8 9 10 6 H 0.000000 7 C 3.505012 0.000000 8 C 4.086389 1.497203 0.000000 9 C 4.474452 2.303802 1.348923 0.000000 10 C 4.228793 2.272841 2.303802 1.497203 0.000000 11 O 3.656729 1.409365 2.356239 2.356239 1.409365 12 O 4.859514 3.403928 3.504839 2.507222 1.216950 13 O 3.558714 1.216950 2.507222 3.504839 3.403928 14 C 3.496012 4.341986 3.600926 3.875506 4.723537 15 C 3.996270 4.723538 3.875507 3.600926 4.341986 16 H 4.133657 4.091384 3.102492 3.559361 4.676288 17 H 4.128885 5.385108 4.668352 4.983500 5.841622 18 H 4.754075 5.841623 4.983501 4.668353 5.385108 19 H 4.758573 4.676290 3.559362 3.102493 4.091385 20 H 2.496608 3.914985 3.849305 4.646566 5.171060 21 H 5.234747 3.379177 2.216311 1.090252 2.268301 22 H 4.539225 2.268301 1.090252 2.216311 3.379177 23 H 4.312741 5.171060 4.646566 3.849304 3.914983 11 12 13 14 15 11 O 0.000000 12 O 2.241651 0.000000 13 O 2.241651 4.446311 0.000000 14 C 4.963977 5.551224 4.904019 0.000000 15 C 4.963977 4.904019 5.551225 1.521866 0.000000 16 H 4.924604 5.638932 4.665328 1.125827 2.168247 17 H 6.051302 6.636163 5.832017 1.125407 2.167553 18 H 6.051302 5.832017 6.636164 2.167553 1.125407 19 H 4.924605 4.665328 5.638934 2.168247 1.125827 20 H 4.784654 6.131962 3.908252 2.191965 3.527967 21 H 3.383021 2.926712 4.564936 3.997863 3.432515 22 H 3.383021 4.564936 2.926712 3.432515 3.997864 23 H 4.784653 3.908250 6.131962 3.527967 2.191965 16 17 18 19 20 16 H 0.000000 17 H 1.801908 0.000000 18 H 2.887001 2.254959 0.000000 19 H 2.256316 2.887000 1.801908 0.000000 20 H 2.508485 2.504742 4.194841 4.197890 0.000000 21 H 3.641080 5.032656 4.370738 2.651310 5.216941 22 H 2.651309 4.370737 5.032657 3.641082 3.654612 23 H 4.197889 4.194842 2.504743 2.508485 5.021361 21 22 23 21 H 0.000000 22 H 2.760265 0.000000 23 H 3.654611 5.216941 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1402590 0.6560997 0.5464359 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2462360771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000309 0.000000 0.000150 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.908386105273E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.05D-08 NDo= 72 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 -0.000962976 -0.000002596 0.000616663 2 6 -0.000962984 0.000002596 0.000616669 3 6 -0.000719537 -0.000005834 0.000435108 4 6 -0.000719542 0.000005833 0.000435112 5 1 -0.000100531 0.000001178 0.000062619 6 1 -0.000100531 -0.000001178 0.000062619 7 6 0.000532522 -0.000003361 -0.000313235 8 6 0.000985597 0.000003410 -0.000662510 9 6 0.000985588 -0.000003412 -0.000662501 10 6 0.000532520 0.000003366 -0.000313222 11 8 0.000329838 -0.000000002 -0.000117672 12 8 0.000507217 0.000004679 -0.000266850 13 8 0.000507214 -0.000004681 -0.000266840 14 6 -0.000411111 0.000003057 0.000199751 15 6 -0.000411115 -0.000003056 0.000199754 16 1 -0.000012351 -0.000001070 0.000030433 17 1 -0.000032280 -0.000001089 -0.000010020 18 1 -0.000032281 0.000001089 -0.000010023 19 1 -0.000012348 0.000001070 0.000030432 20 1 -0.000061366 -0.000000453 0.000036867 21 1 0.000109911 0.000003407 -0.000070010 22 1 0.000109912 -0.000003407 -0.000070011 23 1 -0.000061367 0.000000453 0.000036867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985597 RMS 0.000358897 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 = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003094057 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 10.86973 # 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 -1.184230 -0.724232 1.555735 2 6 0 -1.184230 0.724231 1.555736 3 6 0 -1.885362 1.409281 0.638713 4 6 0 -1.885362 -1.409281 0.638712 5 1 0 -0.592504 -1.231391 2.333227 6 1 0 -0.592504 1.231391 2.333227 7 6 0 1.640451 1.136413 -0.398768 8 6 0 0.753344 0.674451 -1.512893 9 6 0 0.753343 -0.674450 -1.512893 10 6 0 1.640450 -1.136413 -0.398768 11 8 0 2.171171 0.000000 0.244015 12 8 0 1.971072 -2.223157 0.037823 13 8 0 1.971073 2.223157 0.037823 14 6 0 -2.697368 0.760929 -0.418134 15 6 0 -2.697369 -0.760928 -0.418134 16 1 0 -2.328777 1.128160 -1.416503 17 1 0 -3.756641 1.127464 -0.317436 18 1 0 -3.756642 -1.127464 -0.317435 19 1 0 -2.328778 -1.128159 -1.416503 20 1 0 -1.896624 2.510656 0.631547 21 1 0 0.226879 -1.380145 -2.155914 22 1 0 0.226880 1.380146 -2.155913 23 1 0 -1.896624 -2.510656 0.631546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448463 0.000000 3 C 2.425776 1.342315 0.000000 4 C 1.342315 2.425776 2.818561 0.000000 5 H 1.100838 2.186113 3.393524 2.138809 0.000000 6 H 2.186113 1.100838 2.138809 3.393524 2.462782 7 C 3.906520 3.459595 3.685401 4.470825 4.249279 8 C 3.889342 3.629484 3.483124 3.991755 4.498464 9 C 3.629483 3.889342 3.991755 3.483123 4.112679 10 C 3.459594 3.906520 4.470825 3.685400 3.529716 11 O 3.674757 3.674757 4.312461 4.312461 3.676823 12 O 3.808775 4.576799 5.331768 3.986921 3.581117 13 O 4.576799 3.808776 3.986922 5.331769 4.875931 14 C 2.896800 2.487387 1.482107 2.546780 3.996220 15 C 2.487387 2.896800 2.546780 1.482107 3.495966 16 H 3.684500 3.210506 2.121216 3.295319 4.758424 17 H 3.681691 3.207595 2.120219 3.294083 4.754154 18 H 3.207595 3.681690 3.294082 2.120219 4.128992 19 H 3.210506 3.684501 3.295320 2.121216 4.133495 20 H 3.438914 2.133763 1.101457 3.919960 4.312698 21 H 4.024647 4.493992 4.477990 3.503190 4.565730 22 H 4.493993 4.024648 3.503191 4.477990 5.257746 23 H 2.133763 3.438914 3.919960 1.101457 2.496591 6 7 8 9 10 6 H 0.000000 7 C 3.529717 0.000000 8 C 4.112679 1.497212 0.000000 9 C 4.498464 2.303793 1.348901 0.000000 10 C 4.249280 2.272827 2.303793 1.497212 0.000000 11 O 3.676824 1.409351 2.356236 2.356236 1.409351 12 O 4.875931 3.403915 3.504813 2.507205 1.216936 13 O 3.581118 1.216936 2.507205 3.504813 3.403915 14 C 3.495966 4.354083 3.621242 3.894383 4.734654 15 C 3.996220 4.734655 3.894384 3.621241 4.354083 16 H 4.133495 4.097636 3.116827 3.571856 4.681756 17 H 4.128993 5.397712 4.687676 5.001597 5.853234 18 H 4.754153 5.853235 5.001598 4.687676 5.397712 19 H 4.758424 4.681757 3.571858 3.116828 4.097637 20 H 2.496591 3.932047 3.872029 4.665389 5.183972 21 H 5.257746 3.379174 2.216304 1.090250 2.268292 22 H 4.565731 2.268292 1.090250 2.216304 3.379174 23 H 4.312698 5.183972 4.665389 3.872028 3.932046 11 12 13 14 15 11 O 0.000000 12 O 2.241647 0.000000 13 O 2.241647 4.446314 0.000000 14 C 4.971935 5.559406 4.913283 0.000000 15 C 4.971935 4.913282 5.559407 1.521857 0.000000 16 H 4.927433 5.642259 4.669346 1.125815 2.168238 17 H 6.060146 6.645267 5.842385 1.125410 2.167539 18 H 6.060146 5.842384 6.645267 2.167539 1.125410 19 H 4.927434 4.669346 5.642260 2.168238 1.125815 20 H 4.795888 6.141708 3.923550 2.191933 3.527930 21 H 3.383006 2.926663 4.564918 4.019365 3.457532 22 H 3.383006 4.564918 2.926663 3.457533 4.019366 23 H 4.795887 3.923549 6.141708 3.527930 2.191933 16 17 18 19 20 16 H 0.000000 17 H 1.801873 0.000000 18 H 2.886968 2.254928 0.000000 19 H 2.256319 2.886967 1.801873 0.000000 20 H 2.508498 2.504686 4.194776 4.197886 0.000000 21 H 3.656459 5.053369 4.394574 2.672378 5.236176 22 H 2.672378 4.394574 5.053370 3.656461 3.682018 23 H 4.197886 4.194777 2.504686 2.508498 5.021313 21 22 23 21 H 0.000000 22 H 2.760291 0.000000 23 H 3.682017 5.236176 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1379377 0.6511517 0.5435298 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7152221163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.910629122742E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.08D-08 NDo= 72 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 -0.000917335 -0.000002851 0.000582293 2 6 -0.000917326 0.000002850 0.000582286 3 6 -0.000681256 -0.000006000 0.000408366 4 6 -0.000681250 0.000006000 0.000408360 5 1 -0.000095877 0.000001172 0.000058947 6 1 -0.000095877 -0.000001172 0.000058946 7 6 0.000506253 -0.000003354 -0.000295322 8 6 0.000926546 0.000003244 -0.000615238 9 6 0.000926555 -0.000003243 -0.000615247 10 6 0.000506257 0.000003349 -0.000295337 11 8 0.000320121 0.000000001 -0.000117574 12 8 0.000490513 0.000004123 -0.000258135 13 8 0.000490515 -0.000004120 -0.000258145 14 6 -0.000391442 0.000002983 0.000188567 15 6 -0.000391441 -0.000002983 0.000188565 16 1 -0.000012343 -0.000000983 0.000028819 17 1 -0.000030501 -0.000001091 -0.000009145 18 1 -0.000030501 0.000001092 -0.000009142 19 1 -0.000012347 0.000000982 0.000028819 20 1 -0.000057776 -0.000000446 0.000034334 21 1 0.000103143 0.000003259 -0.000064677 22 1 0.000103142 -0.000003259 -0.000064675 23 1 -0.000057775 0.000000446 0.000034333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926555 RMS 0.000339660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003169419 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.12857 # 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 -1.196663 -0.724225 1.563648 2 6 0 -1.196663 0.724224 1.563648 3 6 0 -1.894608 1.409267 0.644222 4 6 0 -1.894608 -1.409267 0.644221 5 1 0 -0.607692 -1.231377 2.343210 6 1 0 -0.607692 1.231376 2.343210 7 6 0 1.647366 1.136407 -0.402727 8 6 0 0.765790 0.674440 -1.521245 9 6 0 0.765790 -0.674440 -1.521245 10 6 0 1.647365 -1.136407 -0.402727 11 8 0 2.174576 0.000000 0.242922 12 8 0 1.976133 -2.223161 0.035199 13 8 0 1.976134 2.223161 0.035199 14 6 0 -2.702718 0.760925 -0.415596 15 6 0 -2.702718 -0.760924 -0.415596 16 1 0 -2.330508 1.128167 -1.412602 17 1 0 -3.762365 1.127444 -0.318808 18 1 0 -3.762365 -1.127443 -0.318807 19 1 0 -2.330509 -1.128167 -1.412603 20 1 0 -1.905919 2.510633 0.637050 21 1 0 0.242772 -1.380161 -2.167040 22 1 0 0.242773 1.380162 -2.167039 23 1 0 -1.905919 -2.510633 0.637048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448449 0.000000 3 C 2.425749 1.342295 0.000000 4 C 1.342295 2.425749 2.818535 0.000000 5 H 1.100821 2.186088 3.393481 2.138776 0.000000 6 H 2.186088 1.100821 2.138776 3.393481 2.462753 7 C 3.926458 3.482101 3.703530 4.485770 4.269877 8 C 3.914595 3.656538 3.508124 4.013577 4.522455 9 C 3.656537 3.914595 4.013577 3.508124 4.138918 10 C 3.482100 3.926458 4.485770 3.703529 3.554500 11 O 3.692434 3.692434 4.324966 4.324966 3.697095 12 O 3.827480 4.592371 5.343040 4.001995 3.603706 13 O 4.592371 3.827481 4.001996 5.343041 4.892535 14 C 2.896770 2.487359 1.482094 2.546760 3.996174 15 C 2.487359 2.896770 2.546760 1.482094 3.495922 16 H 3.684430 3.210427 2.121215 3.295316 4.758326 17 H 3.681731 3.207656 2.120228 3.294062 4.754192 18 H 3.207655 3.681730 3.294061 2.120228 4.129056 19 H 3.210428 3.684431 3.295316 2.121215 4.133386 20 H 3.438885 2.133749 1.101447 3.919923 4.312657 21 H 4.052192 4.518677 4.500277 3.531633 4.592143 22 H 4.518677 4.052192 3.531633 4.500277 5.280698 23 H 2.133749 3.438885 3.919923 1.101447 2.496573 6 7 8 9 10 6 H 0.000000 7 C 3.554501 0.000000 8 C 4.138918 1.497221 0.000000 9 C 4.522456 2.303784 1.348880 0.000000 10 C 4.269877 2.272813 2.303784 1.497221 0.000000 11 O 3.697095 1.409338 2.356232 2.356232 1.409338 12 O 4.892535 3.403904 3.504788 2.507186 1.216923 13 O 3.603708 1.216923 2.507186 3.504788 3.403904 14 C 3.495922 4.366277 3.641495 3.913218 4.745867 15 C 3.996174 4.745867 3.913219 3.641495 4.366277 16 H 4.133386 4.104071 3.131251 3.584446 4.687389 17 H 4.129056 5.410389 4.706937 5.019644 5.864916 18 H 4.754191 5.864916 5.019645 4.706937 5.410389 19 H 4.758327 4.687391 3.584448 3.131253 4.104071 20 H 2.496573 3.949110 3.894595 4.684117 5.196909 21 H 5.280698 3.379171 2.216300 1.090248 2.268281 22 H 4.592143 2.268281 1.090248 2.216300 3.379171 23 H 4.312657 5.196909 4.684117 3.894594 3.949108 11 12 13 14 15 11 O 0.000000 12 O 2.241645 0.000000 13 O 2.241645 4.446321 0.000000 14 C 4.980024 5.567730 4.922703 0.000000 15 C 4.980024 4.922702 5.567731 1.521849 0.000000 16 H 4.930446 5.645767 4.673575 1.125801 2.168231 17 H 6.069096 6.654489 5.852887 1.125414 2.167522 18 H 6.069097 5.852886 6.654490 2.167522 1.125414 19 H 4.930447 4.673576 5.645768 2.168231 1.125801 20 H 4.807188 6.151533 3.938934 2.191901 3.527894 21 H 3.382990 2.926609 4.564901 4.040756 3.482373 22 H 3.382990 4.564901 2.926609 3.482373 4.040757 23 H 4.807187 3.938932 6.151533 3.527894 2.191901 16 17 18 19 20 16 H 0.000000 17 H 1.801832 0.000000 18 H 2.886932 2.254887 0.000000 19 H 2.256334 2.886932 1.801832 0.000000 20 H 2.508498 2.504649 4.194716 4.197882 0.000000 21 H 3.671874 5.073969 4.418252 2.693409 5.255289 22 H 2.693408 4.418252 5.073970 3.671875 3.709145 23 H 4.197881 4.194717 2.504649 2.508497 5.021265 21 22 23 21 H 0.000000 22 H 2.760323 0.000000 23 H 3.709144 5.255289 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1356844 0.6462314 0.5406085 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.1869378252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000321 0.000000 0.000156 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.912748552768E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 72 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 -0.000871650 -0.000003041 0.000547798 2 6 -0.000871659 0.000003041 0.000547806 3 6 -0.000644754 -0.000006089 0.000382687 4 6 -0.000644761 0.000006089 0.000382694 5 1 -0.000091141 0.000001158 0.000055258 6 1 -0.000091142 -0.000001158 0.000055258 7 6 0.000480988 -0.000003312 -0.000277946 8 6 0.000870164 0.000003078 -0.000570462 9 6 0.000870154 -0.000003079 -0.000570452 10 6 0.000480986 0.000003317 -0.000277933 11 8 0.000310919 0.000000000 -0.000116922 12 8 0.000473585 0.000003658 -0.000248549 13 8 0.000473582 -0.000003662 -0.000248538 14 6 -0.000373562 0.000002902 0.000178292 15 6 -0.000373567 -0.000002902 0.000178296 16 1 -0.000012430 -0.000000905 0.000027273 17 1 -0.000028899 -0.000001082 -0.000008230 18 1 -0.000028900 0.000001082 -0.000008233 19 1 -0.000012427 0.000000905 0.000027273 20 1 -0.000054416 -0.000000439 0.000031960 21 1 0.000096672 0.000003116 -0.000059645 22 1 0.000096673 -0.000003116 -0.000059646 23 1 -0.000054416 0.000000439 0.000031961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871659 RMS 0.000321047 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 = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003244385 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.38740 # 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 -1.209162 -0.724218 1.571528 2 6 0 -1.209163 0.724218 1.571529 3 6 0 -1.903883 1.409254 0.649684 4 6 0 -1.903883 -1.409254 0.649683 5 1 0 -0.622945 -1.231365 2.353143 6 1 0 -0.622945 1.231364 2.353144 7 6 0 1.654326 1.136400 -0.406671 8 6 0 0.778170 0.674431 -1.529448 9 6 0 0.778170 -0.674430 -1.529448 10 6 0 1.654325 -1.136400 -0.406671 11 8 0 2.178079 0.000000 0.241769 12 8 0 1.981306 -2.223166 0.032527 13 8 0 1.981307 2.223166 0.032527 14 6 0 -2.708134 0.760920 -0.413054 15 6 0 -2.708135 -0.760920 -0.413054 16 1 0 -2.332384 1.128180 -1.408707 17 1 0 -3.768138 1.127419 -0.320108 18 1 0 -3.768139 -1.127418 -0.320107 19 1 0 -2.332386 -1.128180 -1.408708 20 1 0 -1.915200 2.510609 0.642473 21 1 0 0.258540 -1.380180 -2.177938 22 1 0 0.258541 1.380181 -2.177938 23 1 0 -1.915200 -2.510609 0.642472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448435 0.000000 3 C 2.425724 1.342277 0.000000 4 C 1.342277 2.425724 2.818507 0.000000 5 H 1.100805 2.186064 3.393441 2.138743 0.000000 6 H 2.186064 1.100805 2.138743 3.393441 2.462728 7 C 3.946484 3.504673 3.721717 4.500787 4.290553 8 C 3.939767 3.683480 3.532985 4.035314 4.546394 9 C 3.683479 3.939767 4.035314 3.532985 4.165071 10 C 3.504672 3.946484 4.500787 3.721717 3.579323 11 O 3.710277 3.710277 4.337603 4.337603 3.717512 12 O 3.846357 4.608111 5.354442 4.017216 3.626438 13 O 4.608111 3.846358 4.017217 5.354442 4.909294 14 C 2.896743 2.487335 1.482083 2.546741 3.996131 15 C 2.487335 2.896743 2.546741 1.482083 3.495881 16 H 3.684401 3.210392 2.121224 3.295323 4.758272 17 H 3.681739 3.207681 2.120230 3.294032 4.754195 18 H 3.207681 3.681739 3.294032 2.120230 4.129082 19 H 3.210393 3.684401 3.295324 2.121224 4.133323 20 H 3.438857 2.133736 1.101437 3.919886 4.312619 21 H 4.079575 4.543252 4.522439 3.559826 4.618426 22 H 4.543253 4.079576 3.559827 4.522440 5.303573 23 H 2.133736 3.438857 3.919886 1.101437 2.496555 6 7 8 9 10 6 H 0.000000 7 C 3.579324 0.000000 8 C 4.165071 1.497228 0.000000 9 C 4.546394 2.303776 1.348861 0.000000 10 C 4.290553 2.272800 2.303776 1.497228 0.000000 11 O 3.717513 1.409325 2.356228 2.356228 1.409325 12 O 4.909294 3.403894 3.504764 2.507167 1.216911 13 O 3.626440 1.216911 2.507167 3.504764 3.403894 14 C 3.495881 4.378594 3.661712 3.932033 4.757196 15 C 3.996131 4.757197 3.932034 3.661712 4.378594 16 H 4.133323 4.110718 3.145793 3.597156 4.693213 17 H 4.129082 5.423162 4.726163 5.037666 5.876689 18 H 4.754194 5.876690 5.037667 4.726164 5.423162 19 H 4.758273 4.693215 3.597157 3.145794 4.110718 20 H 2.496555 3.966191 3.917019 4.702761 5.209884 21 H 5.303573 3.379169 2.216299 1.090246 2.268266 22 H 4.618427 2.268266 1.090246 2.216299 3.379169 23 H 4.312619 5.209884 4.702761 3.917018 3.966190 11 12 13 14 15 11 O 0.000000 12 O 2.241644 0.000000 13 O 2.241644 4.446332 0.000000 14 C 4.988273 5.576214 4.932298 0.000000 15 C 4.988274 4.932298 5.576215 1.521840 0.000000 16 H 4.933674 5.649478 4.678043 1.125785 2.168228 17 H 6.078180 6.663849 5.863543 1.125419 2.167503 18 H 6.078180 5.863542 6.663849 2.167503 1.125419 19 H 4.933675 4.678043 5.649480 2.168228 1.125785 20 H 4.818574 6.161447 3.954419 2.191870 3.527859 21 H 3.382973 2.926551 4.564886 4.062054 3.507058 22 H 3.382973 4.564886 2.926551 3.507059 4.062055 23 H 4.818574 3.954417 6.161447 3.527859 2.191870 16 17 18 19 20 16 H 0.000000 17 H 1.801787 0.000000 18 H 2.886895 2.254836 0.000000 19 H 2.256360 2.886894 1.801787 0.000000 20 H 2.508485 2.504627 4.194661 4.197877 0.000000 21 H 3.687340 5.094480 4.441798 2.714427 5.274288 22 H 2.714427 4.441798 5.094481 3.687342 3.736006 23 H 4.197877 4.194662 2.504628 2.508484 5.021218 21 22 23 21 H 0.000000 22 H 2.760361 0.000000 23 H 3.736005 5.274288 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1335015 0.6413374 0.5376707 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.6612536790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000329 0.000000 0.000159 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914748642109E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=2.13D-08 NDo= 72 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 -0.000826214 -0.000003174 0.000513488 2 6 -0.000826206 0.000003174 0.000513482 3 6 -0.000609970 -0.000006100 0.000358079 4 6 -0.000609964 0.000006100 0.000358073 5 1 -0.000086359 0.000001137 0.000051589 6 1 -0.000086359 -0.000001137 0.000051589 7 6 0.000456717 -0.000003255 -0.000261087 8 6 0.000816446 0.000002920 -0.000528135 9 6 0.000816458 -0.000002919 -0.000528146 10 6 0.000456718 0.000003250 -0.000261101 11 8 0.000302125 0.000000001 -0.000115735 12 8 0.000456485 0.000003281 -0.000238236 13 8 0.000456486 -0.000003278 -0.000238245 14 6 -0.000357361 0.000002807 0.000168880 15 6 -0.000357360 -0.000002807 0.000168879 16 1 -0.000012592 -0.000000834 0.000025784 17 1 -0.000027470 -0.000001063 -0.000007289 18 1 -0.000027470 0.000001064 -0.000007286 19 1 -0.000012595 0.000000834 0.000025784 20 1 -0.000051266 -0.000000430 0.000029734 21 1 0.000090509 0.000002979 -0.000054919 22 1 0.000090507 -0.000002979 -0.000054917 23 1 -0.000051266 0.000000430 0.000029734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826214 RMS 0.000303082 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 = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003316213 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.64623 # 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 -1.221714 -0.724211 1.579357 2 6 0 -1.221714 0.724211 1.579357 3 6 0 -1.913193 1.409240 0.655098 4 6 0 -1.913193 -1.409240 0.655097 5 1 0 -0.638235 -1.231354 2.362999 6 1 0 -0.638235 1.231353 2.363000 7 6 0 1.661336 1.136394 -0.410597 8 6 0 0.790487 0.674422 -1.537503 9 6 0 0.790487 -0.674422 -1.537503 10 6 0 1.661335 -1.136394 -0.410597 11 8 0 2.181689 0.000000 0.240557 12 8 0 1.986592 -2.223173 0.029815 13 8 0 1.986593 2.223172 0.029816 14 6 0 -2.713639 0.760916 -0.410500 15 6 0 -2.713640 -0.760916 -0.410500 16 1 0 -2.334434 1.128198 -1.404814 17 1 0 -3.773982 1.127390 -0.321318 18 1 0 -3.773982 -1.127389 -0.321316 19 1 0 -2.334436 -1.128198 -1.404814 20 1 0 -1.924481 2.510586 0.647823 21 1 0 0.274187 -1.380201 -2.188612 22 1 0 0.274188 1.380202 -2.188612 23 1 0 -1.924480 -2.510586 0.647822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448422 0.000000 3 C 2.425699 1.342261 0.000000 4 C 1.342261 2.425699 2.818480 0.000000 5 H 1.100789 2.186041 3.393403 2.138712 0.000000 6 H 2.186041 1.100789 2.138712 3.393403 2.462707 7 C 3.966578 3.527292 3.739974 4.515884 4.311275 8 C 3.964839 3.710290 3.557716 4.056973 4.570246 9 C 3.710290 3.964839 4.056973 3.557715 4.191102 10 C 3.527291 3.966578 4.515884 3.739973 3.604147 11 O 3.728273 3.728273 4.350386 4.350386 3.738042 12 O 3.865383 4.624000 5.365978 4.032590 3.649269 13 O 4.624000 3.865384 4.032591 5.365978 4.926176 14 C 2.896718 2.487312 1.482072 2.546721 3.996090 15 C 2.487312 2.896718 2.546721 1.482072 3.495842 16 H 3.684405 3.210394 2.121241 3.295341 4.758255 17 H 3.681720 3.207676 2.120227 3.293996 4.754170 18 H 3.207676 3.681719 3.293996 2.120227 4.129076 19 H 3.210395 3.684406 3.295341 2.121241 4.133298 20 H 3.438830 2.133723 1.101428 3.919849 4.312583 21 H 4.106779 4.567698 4.544480 3.587779 4.644549 22 H 4.567698 4.106779 3.587779 4.544480 5.326340 23 H 2.133723 3.438830 3.919849 1.101428 2.496537 6 7 8 9 10 6 H 0.000000 7 C 3.604148 0.000000 8 C 4.191103 1.497235 0.000000 9 C 4.570246 2.303769 1.348844 0.000000 10 C 4.311275 2.272788 2.303769 1.497235 0.000000 11 O 3.738043 1.409313 2.356223 2.356223 1.409313 12 O 4.926176 3.403887 3.504741 2.507146 1.216899 13 O 3.649270 1.216899 2.507146 3.504741 3.403887 14 C 3.495842 4.391058 3.681918 3.950852 4.768667 15 C 3.996090 4.768668 3.950853 3.681918 4.391058 16 H 4.133298 4.117610 3.160483 3.610010 4.699257 17 H 4.129076 5.436058 4.745383 5.055690 5.888578 18 H 4.754169 5.888579 5.055691 4.745384 5.436058 19 H 4.758256 4.699259 3.610012 3.160484 4.117611 20 H 2.496537 3.983307 3.939315 4.721332 5.222911 21 H 5.326340 3.379167 2.216300 1.090244 2.268250 22 H 4.644549 2.268250 1.090244 2.216300 3.379167 23 H 4.312583 5.222910 4.721332 3.939314 3.983306 11 12 13 14 15 11 O 0.000000 12 O 2.241645 0.000000 13 O 2.241645 4.446345 0.000000 14 C 4.996710 5.584876 4.942090 0.000000 15 C 4.996710 4.942089 5.584876 1.521832 0.000000 16 H 4.937150 5.653416 4.682777 1.125768 2.168227 17 H 6.087424 6.673362 5.874372 1.125425 2.167481 18 H 6.087424 5.874372 6.673363 2.167481 1.125425 19 H 4.937151 4.682778 5.653418 2.168227 1.125768 20 H 4.830066 6.171458 3.970017 2.191840 3.527824 21 H 3.382955 2.926491 4.564872 4.083280 3.531615 22 H 3.382955 4.564872 2.926491 3.531615 4.083281 23 H 4.830066 3.970015 6.171458 3.527824 2.191840 16 17 18 19 20 16 H 0.000000 17 H 1.801739 0.000000 18 H 2.886856 2.254778 0.000000 19 H 2.256396 2.886855 1.801739 0.000000 20 H 2.508461 2.504620 4.194609 4.197872 0.000000 21 H 3.702878 5.114926 4.465242 2.735463 5.293178 22 H 2.735462 4.465241 5.114927 3.702880 3.762615 23 H 4.197872 4.194610 2.504620 2.508461 5.021172 21 22 23 21 H 0.000000 22 H 2.760403 0.000000 23 H 3.762615 5.293178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1313914 0.6364682 0.5347156 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1380387796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000337 0.000000 0.000162 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.916633807349E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.15D-08 NDo= 72 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 -0.000781222 -0.000003252 0.000479586 2 6 -0.000781229 0.000003252 0.000479592 3 6 -0.000576813 -0.000006040 0.000334505 4 6 -0.000576819 0.000006040 0.000334509 5 1 -0.000081562 0.000001107 0.000047971 6 1 -0.000081563 -0.000001107 0.000047971 7 6 0.000433440 -0.000003166 -0.000244839 8 6 0.000765453 0.000002767 -0.000488278 9 6 0.000765443 -0.000002768 -0.000488269 10 6 0.000433439 0.000003172 -0.000244825 11 8 0.000293646 -0.000000001 -0.000114029 12 8 0.000439298 0.000002968 -0.000227403 13 8 0.000439295 -0.000002972 -0.000227391 14 6 -0.000342708 0.000002698 0.000160263 15 6 -0.000342713 -0.000002698 0.000160267 16 1 -0.000012835 -0.000000767 0.000024345 17 1 -0.000026205 -0.000001034 -0.000006314 18 1 -0.000026206 0.000001034 -0.000006316 19 1 -0.000012833 0.000000767 0.000024345 20 1 -0.000048308 -0.000000419 0.000027641 21 1 0.000084654 0.000002849 -0.000050487 22 1 0.000084655 -0.000002848 -0.000050488 23 1 -0.000048308 0.000000419 0.000027642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781229 RMS 0.000285792 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 = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003382757 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 11.90506 # 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 -1.234301 -0.724205 1.587115 2 6 0 -1.234302 0.724205 1.587116 3 6 0 -1.922545 1.409227 0.660461 4 6 0 -1.922545 -1.409227 0.660461 5 1 0 -0.653531 -1.231345 2.372747 6 1 0 -0.653532 1.231344 2.372748 7 6 0 1.668400 1.136389 -0.414503 8 6 0 0.802748 0.674415 -1.545412 9 6 0 0.802747 -0.674414 -1.545412 10 6 0 1.668400 -1.136389 -0.414503 11 8 0 2.185415 0.000000 0.239290 12 8 0 1.991990 -2.223180 0.027071 13 8 0 1.991991 2.223180 0.027072 14 6 0 -2.719254 0.760912 -0.407924 15 6 0 -2.719255 -0.760912 -0.407924 16 1 0 -2.336689 1.128220 -1.400920 17 1 0 -3.779916 1.127357 -0.322416 18 1 0 -3.779917 -1.127356 -0.322415 19 1 0 -2.336691 -1.128220 -1.400920 20 1 0 -1.933773 2.510564 0.653101 21 1 0 0.289717 -1.380224 -2.199064 22 1 0 0.289718 1.380225 -2.199064 23 1 0 -1.933772 -2.510564 0.653100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448410 0.000000 3 C 2.425675 1.342245 0.000000 4 C 1.342245 2.425675 2.818453 0.000000 5 H 1.100773 2.186020 3.393366 2.138682 0.000000 6 H 2.186020 1.100773 2.138682 3.393366 2.462689 7 C 3.986723 3.549937 3.758308 4.531070 4.332008 8 C 3.989791 3.736948 3.582324 4.078560 4.593978 9 C 3.736947 3.989791 4.078560 3.582324 4.216976 10 C 3.549936 3.986723 4.531070 3.758307 3.628932 11 O 3.746407 3.746407 4.363329 4.363329 3.758652 12 O 3.884536 4.640019 5.377652 4.048121 3.672154 13 O 4.640019 3.884537 4.048122 5.377653 4.943149 14 C 2.896695 2.487291 1.482061 2.546703 3.996052 15 C 2.487291 2.896695 2.546703 1.482061 3.495805 16 H 3.684439 3.210427 2.121267 3.295366 4.758269 17 H 3.681677 3.207647 2.120218 3.293954 4.754120 18 H 3.207646 3.681677 3.293953 2.120218 4.129043 19 H 3.210428 3.684440 3.295367 2.121267 4.133306 20 H 3.438804 2.133711 1.101419 3.919814 4.312549 21 H 4.133781 4.591994 4.566401 3.615498 4.670475 22 H 4.591994 4.133782 3.615499 4.566402 5.348969 23 H 2.133711 3.438804 3.919814 1.101419 2.496518 6 7 8 9 10 6 H 0.000000 7 C 3.628933 0.000000 8 C 4.216977 1.497241 0.000000 9 C 4.593978 2.303761 1.348829 0.000000 10 C 4.332008 2.272777 2.303761 1.497241 0.000000 11 O 3.758652 1.409301 2.356218 2.356218 1.409301 12 O 4.943149 3.403880 3.504719 2.507126 1.216887 13 O 3.672155 1.216887 2.507126 3.504719 3.403880 14 C 3.495805 4.403696 3.702142 3.969702 4.780304 15 C 3.996052 4.780304 3.969703 3.702142 4.403696 16 H 4.133306 4.124782 3.175355 3.623041 4.705551 17 H 4.129043 5.449102 4.764628 5.073746 5.900608 18 H 4.754119 5.900609 5.073747 4.764629 5.449102 19 H 4.758270 4.705552 3.623043 3.175356 4.124783 20 H 2.496518 4.000473 3.961496 4.739840 5.235999 21 H 5.348969 3.379166 2.216303 1.090242 2.268232 22 H 4.670476 2.268232 1.090242 2.216303 3.379166 23 H 4.312549 5.235999 4.739840 3.961495 4.000472 11 12 13 14 15 11 O 0.000000 12 O 2.241646 0.000000 13 O 2.241646 4.446360 0.000000 14 C 5.005362 5.593733 4.952098 0.000000 15 C 5.005363 4.952098 5.593734 1.521824 0.000000 16 H 4.940910 5.657606 4.687811 1.125749 2.168229 17 H 6.096853 6.683049 5.885396 1.125432 2.167458 18 H 6.096854 5.885395 6.683050 2.167458 1.125432 19 H 4.940911 4.687811 5.657608 2.168229 1.125749 20 H 4.841681 6.181574 3.985740 2.191811 3.527791 21 H 3.382936 2.926429 4.564858 4.104455 3.556071 22 H 3.382936 4.564858 2.926429 3.556071 4.104456 23 H 4.841681 3.985738 6.181574 3.527791 2.191811 16 17 18 19 20 16 H 0.000000 17 H 1.801687 0.000000 18 H 2.886815 2.254714 0.000000 19 H 2.256439 2.886815 1.801687 0.000000 20 H 2.508430 2.504624 4.194561 4.197868 0.000000 21 H 3.718512 5.135337 4.488616 2.756548 5.311966 22 H 2.756548 4.488616 5.135338 3.718514 3.788987 23 H 4.197867 4.194562 2.504624 2.508429 5.021128 21 22 23 21 H 0.000000 22 H 2.760448 0.000000 23 H 3.788986 5.311966 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1293562 0.6316223 0.5317421 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6171640599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000345 0.000000 0.000165 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.918408614738E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=2.17D-08 NDo= 72 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 -0.000736915 -0.000003268 0.000446337 2 6 -0.000736909 0.000003268 0.000446332 3 6 -0.000545248 -0.000005909 0.000311970 4 6 -0.000545243 0.000005909 0.000311966 5 1 -0.000076780 0.000001067 0.000044430 6 1 -0.000076779 -0.000001067 0.000044430 7 6 0.000411144 -0.000003071 -0.000229172 8 6 0.000717146 0.000002624 -0.000450819 9 6 0.000717155 -0.000002624 -0.000450827 10 6 0.000411146 0.000003065 -0.000229187 11 8 0.000285398 0.000000001 -0.000111832 12 8 0.000422097 0.000002723 -0.000216166 13 8 0.000422097 -0.000002719 -0.000216176 14 6 -0.000329504 0.000002572 0.000152399 15 6 -0.000329503 -0.000002572 0.000152398 16 1 -0.000013137 -0.000000704 0.000022950 17 1 -0.000025100 -0.000000996 -0.000005320 18 1 -0.000025100 0.000000996 -0.000005317 19 1 -0.000013141 0.000000704 0.000022951 20 1 -0.000045527 -0.000000404 0.000025674 21 1 0.000079116 0.000002724 -0.000046348 22 1 0.000079115 -0.000002724 -0.000046347 23 1 -0.000045527 0.000000404 0.000025673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736915 RMS 0.000269197 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 = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003439277 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.16390 # 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 -1.246909 -0.724199 1.594785 2 6 0 -1.246909 0.724199 1.594785 3 6 0 -1.931946 1.409213 0.665772 4 6 0 -1.931946 -1.409213 0.665772 5 1 0 -0.668803 -1.231337 2.382358 6 1 0 -0.668803 1.231336 2.382359 7 6 0 1.675525 1.136383 -0.418387 8 6 0 0.814957 0.674407 -1.553176 9 6 0 0.814956 -0.674407 -1.553176 10 6 0 1.675524 -1.136383 -0.418387 11 8 0 2.189262 0.000000 0.237969 12 8 0 1.997501 -2.223188 0.024303 13 8 0 1.997502 2.223188 0.024304 14 6 0 -2.725002 0.760909 -0.405319 15 6 0 -2.725002 -0.760908 -0.405319 16 1 0 -2.339184 1.128245 -1.397021 17 1 0 -3.785964 1.127323 -0.323381 18 1 0 -3.785965 -1.127322 -0.323379 19 1 0 -2.339186 -1.128245 -1.397022 20 1 0 -1.943087 2.510542 0.658310 21 1 0 0.305136 -1.380248 -2.209297 22 1 0 0.305137 1.380249 -2.209297 23 1 0 -1.943087 -2.510542 0.658308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448398 0.000000 3 C 2.425652 1.342231 0.000000 4 C 1.342231 2.425652 2.818427 0.000000 5 H 1.100758 2.186000 3.393332 2.138654 0.000000 6 H 2.186000 1.100758 2.138654 3.393332 2.462673 7 C 4.006899 3.572587 3.776729 4.546351 4.352717 8 C 4.014604 3.763433 3.606819 4.100082 4.617557 9 C 3.763432 4.014604 4.100082 3.606818 4.242657 10 C 3.572586 4.006899 4.546351 3.776728 3.653636 11 O 3.764663 3.764663 4.376443 4.376443 3.779303 12 O 3.903790 4.656146 5.389468 4.063814 3.695046 13 O 4.656146 3.903791 4.063815 5.389469 4.960175 14 C 2.896674 2.487272 1.482051 2.546685 3.996016 15 C 2.487272 2.896674 2.546685 1.482051 3.495770 16 H 3.684497 3.210486 2.121298 3.295399 4.758310 17 H 3.681615 3.207595 2.120205 3.293907 4.754050 18 H 3.207595 3.681614 3.293906 2.120205 4.128987 19 H 3.210487 3.684498 3.295400 2.121298 4.133342 20 H 3.438779 2.133699 1.101410 3.919779 4.312517 21 H 4.160563 4.616122 4.588208 3.642993 4.696172 22 H 4.616122 4.160563 3.642993 4.588208 5.371427 23 H 2.133699 3.438779 3.919779 1.101410 2.496500 6 7 8 9 10 6 H 0.000000 7 C 3.653637 0.000000 8 C 4.242658 1.497246 0.000000 9 C 4.617557 2.303755 1.348814 0.000000 10 C 4.352717 2.272767 2.303755 1.497246 0.000000 11 O 3.779304 1.409290 2.356214 2.356214 1.409290 12 O 4.960175 3.403875 3.504698 2.507105 1.216876 13 O 3.695048 1.216876 2.507105 3.504698 3.403875 14 C 3.495770 4.416535 3.722413 3.988610 4.792131 15 C 3.996016 4.792131 3.988611 3.722414 4.416535 16 H 4.133342 4.132272 3.190447 3.636281 4.712128 17 H 4.128988 5.462322 4.783931 5.091865 5.912803 18 H 4.754049 5.912804 5.091866 4.783932 5.462323 19 H 4.758311 4.712130 3.636283 3.190449 4.132274 20 H 2.496500 4.017703 3.983574 4.758295 5.249161 21 H 5.371428 3.379165 2.216308 1.090240 2.268214 22 H 4.696173 2.268214 1.090240 2.216308 3.379165 23 H 4.312517 5.249160 4.758295 3.983573 4.017702 11 12 13 14 15 11 O 0.000000 12 O 2.241649 0.000000 13 O 2.241649 4.446375 0.000000 14 C 5.014259 5.602806 4.962346 0.000000 15 C 5.014260 4.962345 5.602807 1.521817 0.000000 16 H 4.944993 5.662076 4.693177 1.125729 2.168232 17 H 6.106497 6.692927 5.896633 1.125440 2.167434 18 H 6.106497 5.896633 6.692928 2.167434 1.125440 19 H 4.944995 4.693177 5.662078 2.168232 1.125729 20 H 4.853434 6.191801 4.001597 2.191783 3.527759 21 H 3.382917 2.926366 4.564846 4.125606 3.580455 22 H 3.382917 4.564846 2.926366 3.580455 4.125607 23 H 4.853433 4.001595 6.191801 3.527759 2.191783 16 17 18 19 20 16 H 0.000000 17 H 1.801632 0.000000 18 H 2.886774 2.254644 0.000000 19 H 2.256490 2.886773 1.801632 0.000000 20 H 2.508391 2.504637 4.194516 4.197863 0.000000 21 H 3.734268 5.155744 4.511958 2.777721 5.330659 22 H 2.777720 4.511957 5.155745 3.734270 3.815133 23 H 4.197862 4.194517 2.504638 2.508390 5.021084 21 22 23 21 H 0.000000 22 H 2.760496 0.000000 23 H 3.815132 5.330659 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1273981 0.6267985 0.5287497 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.0985054651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000354 0.000000 0.000167 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.920077756244E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-09 Max=2.18D-08 NDo= 72 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 -0.000693450 -0.000003234 0.000413899 2 6 -0.000693457 0.000003234 0.000413904 3 6 -0.000515207 -0.000005707 0.000290454 4 6 -0.000515211 0.000005707 0.000290457 5 1 -0.000072036 0.000001020 0.000040991 6 1 -0.000072036 -0.000001020 0.000040991 7 6 0.000389815 -0.000003002 -0.000214166 8 6 0.000671558 0.000002492 -0.000415745 9 6 0.000671550 -0.000002493 -0.000415737 10 6 0.000389814 0.000003008 -0.000214152 11 8 0.000277304 -0.000000001 -0.000109181 12 8 0.000404978 0.000002493 -0.000204708 13 8 0.000404975 -0.000002496 -0.000204698 14 6 -0.000317629 0.000002431 0.000145221 15 6 -0.000317635 -0.000002430 0.000145225 16 1 -0.000013501 -0.000000641 0.000021596 17 1 -0.000024143 -0.000000950 -0.000004302 18 1 -0.000024144 0.000000950 -0.000004304 19 1 -0.000013499 0.000000641 0.000021595 20 1 -0.000042910 -0.000000388 0.000023821 21 1 0.000073887 0.000002605 -0.000042490 22 1 0.000073888 -0.000002605 -0.000042492 23 1 -0.000042911 0.000000388 0.000023822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693457 RMS 0.000253315 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003483666 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.42273 # 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 -1.259519 -0.724193 1.602345 2 6 0 -1.259519 0.724193 1.602345 3 6 0 -1.941400 1.409200 0.671028 4 6 0 -1.941400 -1.409200 0.671027 5 1 0 -0.684016 -1.231330 2.391803 6 1 0 -0.684017 1.231329 2.391804 7 6 0 1.682713 1.136379 -0.422244 8 6 0 0.827121 0.674401 -1.560795 9 6 0 0.827120 -0.674400 -1.560796 10 6 0 1.682712 -1.136379 -0.422245 11 8 0 2.193238 0.000000 0.236599 12 8 0 2.003124 -2.223196 0.021518 13 8 0 2.003125 2.223196 0.021519 14 6 0 -2.730906 0.760905 -0.402676 15 6 0 -2.730906 -0.760904 -0.402675 16 1 0 -2.341955 1.128273 -1.393117 17 1 0 -3.792149 1.127286 -0.324187 18 1 0 -3.792149 -1.127285 -0.324186 19 1 0 -2.341957 -1.128273 -1.393117 20 1 0 -1.952434 2.510521 0.663448 21 1 0 0.320450 -1.380273 -2.219315 22 1 0 0.320451 1.380274 -2.219315 23 1 0 -1.952433 -2.510521 0.663447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448386 0.000000 3 C 2.425630 1.342218 0.000000 4 C 1.342218 2.425630 2.818401 0.000000 5 H 1.100743 2.185982 3.393300 2.138626 0.000000 6 H 2.185982 1.100743 2.138626 3.393300 2.462659 7 C 4.027085 3.595218 3.795243 4.561733 4.373364 8 C 4.039256 3.789724 3.631208 4.121545 4.640946 9 C 3.789723 4.039256 4.121545 3.631208 4.268107 10 C 3.595217 4.027085 4.561733 3.795242 3.678217 11 O 3.783022 3.783022 4.389739 4.389739 3.799957 12 O 3.923119 4.672361 5.401429 4.079671 3.717898 13 O 4.672361 3.923120 4.079672 5.401429 4.977220 14 C 2.896654 2.487255 1.482041 2.546667 3.995981 15 C 2.487255 2.896654 2.546667 1.482041 3.495736 16 H 3.684575 3.210567 2.121334 3.295438 4.758372 17 H 3.681537 3.207526 2.120189 3.293856 4.753962 18 H 3.207526 3.681536 3.293855 2.120189 4.128912 19 H 3.210568 3.684576 3.295438 2.121334 4.133402 20 H 3.438755 2.133688 1.101402 3.919744 4.312487 21 H 4.187103 4.640061 4.609903 3.670270 4.721604 22 H 4.640062 4.187104 3.670271 4.609904 5.393685 23 H 2.133688 3.438755 3.919744 1.101402 2.496483 6 7 8 9 10 6 H 0.000000 7 C 3.678218 0.000000 8 C 4.268108 1.497251 0.000000 9 C 4.640946 2.303748 1.348801 0.000000 10 C 4.373364 2.272757 2.303748 1.497251 0.000000 11 O 3.799958 1.409279 2.356209 2.356209 1.409279 12 O 4.977220 3.403870 3.504678 2.507084 1.216865 13 O 3.717900 1.216865 2.507084 3.504678 3.403870 14 C 3.495736 4.429604 3.742763 4.007604 4.804174 15 C 3.995981 4.804175 4.007605 3.742764 4.429604 16 H 4.133401 4.140122 3.205801 3.649765 4.719024 17 H 4.128912 5.475747 4.803328 5.110080 5.925191 18 H 4.753961 5.925192 5.110081 4.803328 5.475747 19 H 4.758373 4.719026 3.649767 3.205802 4.140123 20 H 2.496483 4.035007 4.005561 4.776704 5.262403 21 H 5.393685 3.379165 2.216314 1.090238 2.268194 22 H 4.721605 2.268194 1.090238 2.216314 3.379165 23 H 4.312487 5.262403 4.776704 4.005561 4.035006 11 12 13 14 15 11 O 0.000000 12 O 2.241652 0.000000 13 O 2.241652 4.446392 0.000000 14 C 5.023430 5.612115 4.972855 0.000000 15 C 5.023430 4.972854 5.612116 1.521809 0.000000 16 H 4.949440 5.666855 4.698911 1.125707 2.168237 17 H 6.116381 6.703016 5.908107 1.125448 2.167408 18 H 6.116381 5.908107 6.703017 2.167408 1.125448 19 H 4.949441 4.698912 5.666858 2.168237 1.125707 20 H 4.865338 6.202144 4.017595 2.191757 3.527728 21 H 3.382898 2.926303 4.564835 4.146757 3.604799 22 H 3.382898 4.564835 2.926303 3.604799 4.146758 23 H 4.865338 4.017594 6.202144 3.527728 2.191757 16 17 18 19 20 16 H 0.000000 17 H 1.801576 0.000000 18 H 2.886732 2.254570 0.000000 19 H 2.256547 2.886731 1.801576 0.000000 20 H 2.508346 2.504659 4.194473 4.197858 0.000000 21 H 3.750174 5.176179 4.535305 2.799021 5.349262 22 H 2.799020 4.535305 5.176181 3.750177 3.841066 23 H 4.197858 4.194474 2.504659 2.508345 5.021042 21 22 23 21 H 0.000000 22 H 2.760547 0.000000 23 H 3.841065 5.349262 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1255190 0.6219957 0.5257377 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.5819477095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000364 0.000000 0.000170 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.921646021922E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=2.18D-08 NDo= 72 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 -0.000651016 -0.000003142 0.000382447 2 6 -0.000651011 0.000003141 0.000382443 3 6 -0.000486661 -0.000005443 0.000269962 4 6 -0.000486656 0.000005443 0.000269958 5 1 -0.000067355 0.000000962 0.000037670 6 1 -0.000067355 -0.000000963 0.000037670 7 6 0.000369463 -0.000002881 -0.000199777 8 6 0.000628611 0.000002365 -0.000382966 9 6 0.000628620 -0.000002364 -0.000382974 10 6 0.000369465 0.000002875 -0.000199791 11 8 0.000269306 0.000000001 -0.000106085 12 8 0.000387995 0.000002338 -0.000193133 13 8 0.000387997 -0.000002335 -0.000193142 14 6 -0.000306988 0.000002269 0.000138688 15 6 -0.000306987 -0.000002269 0.000138688 16 1 -0.000013906 -0.000000579 0.000020275 17 1 -0.000023332 -0.000000895 -0.000003277 18 1 -0.000023332 0.000000896 -0.000003274 19 1 -0.000013910 0.000000579 0.000020275 20 1 -0.000040448 -0.000000366 0.000022080 21 1 0.000068974 0.000002492 -0.000038908 22 1 0.000068973 -0.000002492 -0.000038906 23 1 -0.000040447 0.000000366 0.000022079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651016 RMS 0.000238159 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003511011 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.68156 # 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 -1.272113 -0.724188 1.609777 2 6 0 -1.272113 0.724187 1.609777 3 6 0 -1.950913 1.409188 0.676224 4 6 0 -1.950913 -1.409188 0.676223 5 1 0 -0.699136 -1.231324 2.401050 6 1 0 -0.699137 1.231324 2.401051 7 6 0 1.689968 1.136374 -0.426073 8 6 0 0.839247 0.674395 -1.568273 9 6 0 0.839247 -0.674394 -1.568273 10 6 0 1.689968 -1.136374 -0.426074 11 8 0 2.197348 0.000000 0.235182 12 8 0 2.008859 -2.223204 0.018725 13 8 0 2.008860 2.223204 0.018725 14 6 0 -2.736991 0.760901 -0.399984 15 6 0 -2.736992 -0.760901 -0.399984 16 1 0 -2.345042 1.128304 -1.389205 17 1 0 -3.798495 1.127247 -0.324809 18 1 0 -3.798496 -1.127246 -0.324807 19 1 0 -2.345044 -1.128304 -1.389205 20 1 0 -1.961821 2.510501 0.668518 21 1 0 0.335667 -1.380298 -2.229122 22 1 0 0.335668 1.380299 -2.229122 23 1 0 -1.961821 -2.510501 0.668516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448375 0.000000 3 C 2.425609 1.342206 0.000000 4 C 1.342206 2.425609 2.818375 0.000000 5 H 1.100728 2.185964 3.393269 2.138599 0.000000 6 H 2.185964 1.100728 2.138599 3.393269 2.462648 7 C 4.047259 3.617805 3.813857 4.577222 4.393910 8 C 4.063727 3.815799 3.655500 4.142954 4.664109 9 C 3.815799 4.063727 4.142954 3.655499 4.293288 10 C 3.617805 4.047259 4.577222 3.813856 3.702629 11 O 3.801463 3.801463 4.403226 4.403226 3.820572 12 O 3.942496 4.688640 5.413535 4.095695 3.740660 13 O 4.688640 3.942497 4.095696 5.413536 4.994245 14 C 2.896635 2.487238 1.482031 2.546650 3.995949 15 C 2.487238 2.896635 2.546650 1.482031 3.495704 16 H 3.684670 3.210666 2.121374 3.295481 4.758454 17 H 3.681445 3.207442 2.120169 3.293801 4.753860 18 H 3.207441 3.681444 3.293800 2.120169 4.128820 19 H 3.210667 3.684671 3.295482 2.121374 4.133480 20 H 3.438732 2.133678 1.101394 3.919711 4.312458 21 H 4.213382 4.663794 4.631492 3.697339 4.746737 22 H 4.663794 4.213382 3.697340 4.631492 5.415708 23 H 2.133678 3.438732 3.919711 1.101394 2.496465 6 7 8 9 10 6 H 0.000000 7 C 3.702631 0.000000 8 C 4.293289 1.497255 0.000000 9 C 4.664110 2.303742 1.348789 0.000000 10 C 4.393911 2.272748 2.303742 1.497255 0.000000 11 O 3.820573 1.409269 2.356204 2.356204 1.409269 12 O 4.994245 3.403866 3.504659 2.507064 1.216855 13 O 3.740661 1.216855 2.507064 3.504659 3.403866 14 C 3.495704 4.442930 3.763224 4.026716 4.816461 15 C 3.995949 4.816462 4.026717 3.763225 4.442930 16 H 4.133480 4.148372 3.221458 3.663533 4.726277 17 H 4.128821 5.489405 4.822854 5.128426 5.937799 18 H 4.753859 5.937800 5.128428 4.822855 5.489405 19 H 4.758455 4.726279 3.663536 3.221460 4.148374 20 H 2.496465 4.052397 4.027468 4.795077 5.275736 21 H 5.415708 3.379165 2.216321 1.090236 2.268174 22 H 4.746738 2.268174 1.090236 2.216321 3.379165 23 H 4.312458 5.275735 4.795077 4.027467 4.052396 11 12 13 14 15 11 O 0.000000 12 O 2.241655 0.000000 13 O 2.241655 4.446409 0.000000 14 C 5.032903 5.621680 4.983648 0.000000 15 C 5.032903 4.983647 5.621681 1.521802 0.000000 16 H 4.954292 5.671977 4.705054 1.125685 2.168243 17 H 6.126533 6.713337 5.919840 1.125456 2.167382 18 H 6.126533 5.919840 6.713338 2.167382 1.125456 19 H 4.954294 4.705055 5.671980 2.168243 1.125685 20 H 4.877405 6.212607 4.033742 2.191730 3.527698 21 H 3.382880 2.926239 4.564825 4.167938 3.629137 22 H 3.382880 4.564825 2.926239 3.629136 4.167939 23 H 4.877405 4.033740 6.212607 3.527698 2.191730 16 17 18 19 20 16 H 0.000000 17 H 1.801517 0.000000 18 H 2.886689 2.254493 0.000000 19 H 2.256608 2.886688 1.801517 0.000000 20 H 2.508296 2.504687 4.194433 4.197854 0.000000 21 H 3.766264 5.196681 4.558701 2.820492 5.367782 22 H 2.820490 4.558700 5.196682 3.766267 3.866798 23 H 4.197853 4.194434 2.504688 2.508295 5.021001 21 22 23 21 H 0.000000 22 H 2.760598 0.000000 23 H 3.866797 5.367782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237206 0.6172131 0.5227055 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.0673881472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\da_ts_endo_freq_irc.chk" B after Tr= -0.000374 0.000000 0.000172 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.923118270788E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-08 NDo= 72 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 -0.000609727 -0.000002999 0.000352089 2 6 -0.000609732 0.000002999 0.000352093 3 6 -0.000459555 -0.000005117 0.000250471 4 6 -0.000459557 0.000005117 0.000250473 5 1 -0.000062757 0.000000897 0.000034484 6 1 -0.000062757 -0.000000897 0.000034483 7 6 0.000350070 -0.000002738 -0.000186067 8 6 0.000588299 0.000002245 -0.000352445 9 6 0.000588292 -0.000002246 -0.000352438 10 6 0.000350069 0.000002744 -0.000186054 11 8 0.000261348 -0.000000001 -0.000102597 12 8 0.000371243 0.000002214 -0.000181591 13 8 0.000371241 -0.000002217 -0.000181582 14 6 -0.000297467 0.000002090 0.000132740 15 6 -0.000297472 -0.000002090 0.000132744 16 1 -0.000014353 -0.000000516 0.000018987 17 1 -0.000022655 -0.000000834 -0.000002242 18 1 -0.000022656 0.000000834 -0.000002243 19 1 -0.000014352 0.000000516 0.000018986 20 1 -0.000038128 -0.000000341 0.000020439 21 1 0.000064367 0.000002386 -0.000035586 22 1 0.000064368 -0.000002386 -0.000035587 23 1 -0.000038129 0.000000341 0.000020440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609732 RMS 0.000223737 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003519266 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 12.94039 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04081 -12.94039 2 -0.04066 -12.68156 3 -0.04050 -12.42273 4 -0.04034 -12.16390 5 -0.04016 -11.90506 6 -0.03997 -11.64623 7 -0.03977 -11.38740 8 -0.03956 -11.12857 9 -0.03933 -10.86973 10 -0.03910 -10.61090 11 -0.03885 -10.35207 12 -0.03858 -10.09323 13 -0.03831 -9.83440 14 -0.03801 -9.57557 15 -0.03771 -9.31674 16 -0.03739 -9.05791 17 -0.03705 -8.79908 18 -0.03670 -8.54025 19 -0.03633 -8.28143 20 -0.03594 -8.02260 21 -0.03554 -7.76378 22 -0.03512 -7.50495 23 -0.03468 -7.24613 24 -0.03422 -6.98731 25 -0.03374 -6.72849 26 -0.03324 -6.46968 27 -0.03271 -6.21087 28 -0.03216 -5.95205 29 -0.03158 -5.69324 30 -0.03096 -5.43443 31 -0.03032 -5.17563 32 -0.02963 -4.91682 33 -0.02890 -4.65801 34 -0.02811 -4.39921 35 -0.02727 -4.14040 36 -0.02636 -3.88160 37 -0.02537 -3.62280 38 -0.02428 -3.36399 39 -0.02309 -3.10519 40 -0.02177 -2.84638 41 -0.02030 -2.58757 42 -0.01866 -2.32877 43 -0.01684 -2.06997 44 -0.01482 -1.81118 45 -0.01259 -1.55242 46 -0.01017 -1.29368 47 -0.00760 -1.03496 48 -0.00500 -0.77624 49 -0.00258 -0.51752 50 -0.00074 -0.25881 51 0.00000 0.00000 52 -0.00088 0.25886 53 -0.00359 0.51764 54 -0.00797 0.77642 55 -0.01365 1.03521 56 -0.02032 1.29399 57 -0.02773 1.55278 58 -0.03572 1.81158 59 -0.04416 2.07038 60 -0.05290 2.32919 61 -0.06178 2.58800 62 -0.07061 2.84682 63 -0.07911 3.10563 64 -0.08699 3.36443 65 -0.09389 3.62318 66 -0.09945 3.88181 67 -0.10337 4.13989 68 -0.10566 4.39582 69 -0.10678 4.64815 70 -0.10738 4.90154 71 -0.10779 5.15841 72 -0.10811 5.41661 73 -0.10835 5.67533 74 -0.10852 5.93413 75 -0.10863 6.19288 76 -0.10867 6.45051 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272113 -0.724188 1.609777 2 6 0 -1.272113 0.724187 1.609777 3 6 0 -1.950913 1.409188 0.676224 4 6 0 -1.950913 -1.409188 0.676223 5 1 0 -0.699136 -1.231324 2.401050 6 1 0 -0.699137 1.231324 2.401051 7 6 0 1.689968 1.136374 -0.426073 8 6 0 0.839247 0.674395 -1.568273 9 6 0 0.839247 -0.674394 -1.568273 10 6 0 1.689968 -1.136374 -0.426074 11 8 0 2.197348 0.000000 0.235182 12 8 0 2.008859 -2.223204 0.018725 13 8 0 2.008860 2.223204 0.018725 14 6 0 -2.736991 0.760901 -0.399984 15 6 0 -2.736992 -0.760901 -0.399984 16 1 0 -2.345042 1.128304 -1.389205 17 1 0 -3.798495 1.127247 -0.324809 18 1 0 -3.798496 -1.127246 -0.324807 19 1 0 -2.345044 -1.128304 -1.389205 20 1 0 -1.961821 2.510501 0.668518 21 1 0 0.335667 -1.380298 -2.229122 22 1 0 0.335668 1.380299 -2.229122 23 1 0 -1.961821 -2.510501 0.668516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448375 0.000000 3 C 2.425609 1.342206 0.000000 4 C 1.342206 2.425609 2.818375 0.000000 5 H 1.100728 2.185964 3.393269 2.138599 0.000000 6 H 2.185964 1.100728 2.138599 3.393269 2.462648 7 C 4.047259 3.617805 3.813857 4.577222 4.393910 8 C 4.063727 3.815799 3.655500 4.142954 4.664109 9 C 3.815799 4.063727 4.142954 3.655499 4.293288 10 C 3.617805 4.047259 4.577222 3.813856 3.702629 11 O 3.801463 3.801463 4.403226 4.403226 3.820572 12 O 3.942496 4.688640 5.413535 4.095695 3.740660 13 O 4.688640 3.942497 4.095696 5.413536 4.994245 14 C 2.896635 2.487238 1.482031 2.546650 3.995949 15 C 2.487238 2.896635 2.546650 1.482031 3.495704 16 H 3.684670 3.210666 2.121374 3.295481 4.758454 17 H 3.681445 3.207442 2.120169 3.293801 4.753860 18 H 3.207441 3.681444 3.293800 2.120169 4.128820 19 H 3.210667 3.684671 3.295482 2.121374 4.133480 20 H 3.438732 2.133678 1.101394 3.919711 4.312458 21 H 4.213382 4.663794 4.631492 3.697339 4.746737 22 H 4.663794 4.213382 3.697340 4.631492 5.415708 23 H 2.133678 3.438732 3.919711 1.101394 2.496465 6 7 8 9 10 6 H 0.000000 7 C 3.702631 0.000000 8 C 4.293289 1.497255 0.000000 9 C 4.664110 2.303742 1.348789 0.000000 10 C 4.393911 2.272748 2.303742 1.497255 0.000000 11 O 3.820573 1.409269 2.356204 2.356204 1.409269 12 O 4.994245 3.403866 3.504659 2.507064 1.216855 13 O 3.740661 1.216855 2.507064 3.504659 3.403866 14 C 3.495704 4.442930 3.763224 4.026716 4.816461 15 C 3.995949 4.816462 4.026717 3.763225 4.442930 16 H 4.133480 4.148372 3.221458 3.663533 4.726277 17 H 4.128821 5.489405 4.822854 5.128426 5.937799 18 H 4.753859 5.937800 5.128428 4.822855 5.489405 19 H 4.758455 4.726279 3.663536 3.221460 4.148374 20 H 2.496465 4.052397 4.027468 4.795077 5.275736 21 H 5.415708 3.379165 2.216321 1.090236 2.268174 22 H 4.746738 2.268174 1.090236 2.216321 3.379165 23 H 4.312458 5.275735 4.795077 4.027467 4.052396 11 12 13 14 15 11 O 0.000000 12 O 2.241655 0.000000 13 O 2.241655 4.446409 0.000000 14 C 5.032903 5.621680 4.983648 0.000000 15 C 5.032903 4.983647 5.621681 1.521802 0.000000 16 H 4.954292 5.671977 4.705054 1.125685 2.168243 17 H 6.126533 6.713337 5.919840 1.125456 2.167382 18 H 6.126533 5.919840 6.713338 2.167382 1.125456 19 H 4.954294 4.705055 5.671980 2.168243 1.125685 20 H 4.877405 6.212607 4.033742 2.191730 3.527698 21 H 3.382880 2.926239 4.564825 4.167938 3.629137 22 H 3.382880 4.564825 2.926239 3.629136 4.167939 23 H 4.877405 4.033740 6.212607 3.527698 2.191730 16 17 18 19 20 16 H 0.000000 17 H 1.801517 0.000000 18 H 2.886689 2.254493 0.000000 19 H 2.256608 2.886688 1.801517 0.000000 20 H 2.508296 2.504687 4.194433 4.197854 0.000000 21 H 3.766264 5.196681 4.558701 2.820492 5.367782 22 H 2.820490 4.558700 5.196682 3.766267 3.866798 23 H 4.197853 4.194434 2.504688 2.508295 5.021001 21 22 23 21 H 0.000000 22 H 2.760598 0.000000 23 H 3.866797 5.367782 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1237206 0.6172131 0.5227055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55634 -1.45924 -1.42799 -1.38946 -1.27614 Alpha occ. eigenvalues -- -1.16899 -1.16829 -0.98592 -0.88891 -0.84602 Alpha occ. eigenvalues -- -0.84011 -0.83663 -0.68996 -0.65156 -0.64936 Alpha occ. eigenvalues -- -0.64567 -0.61608 -0.60836 -0.58727 -0.56860 Alpha occ. eigenvalues -- -0.56457 -0.56035 -0.55924 -0.52130 -0.49998 Alpha occ. eigenvalues -- -0.47196 -0.46954 -0.44742 -0.43950 -0.43856 Alpha occ. eigenvalues -- -0.43633 -0.42923 -0.42798 -0.33084 Alpha virt. eigenvalues -- -0.05385 0.00699 0.04009 0.04021 0.04967 Alpha virt. eigenvalues -- 0.06820 0.07368 0.08636 0.12447 0.12967 Alpha virt. eigenvalues -- 0.13145 0.13258 0.13438 0.13815 0.14855 Alpha virt. eigenvalues -- 0.15354 0.15407 0.16335 0.16596 0.16963 Alpha virt. eigenvalues -- 0.18170 0.18313 0.18432 0.20521 0.20625 Alpha virt. eigenvalues -- 0.21271 0.21518 0.21733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164219 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164219 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862254 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862254 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 H 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 23 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 C 3.682706 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149942 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149942 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.682706 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.252228 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.229966 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 6.229966 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.128757 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.128757 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.923740 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907948 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907948 19 H 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 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.923740 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872636 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.811619 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.811619 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872636 Mulliken charges: 1 1 C -0.140100 2 C -0.140100 3 C -0.164219 4 C -0.164219 5 H 0.137746 6 H 0.137746 7 C 0.317294 8 C -0.149942 9 C -0.149942 10 C 0.317294 11 O -0.252228 12 O -0.229966 13 O -0.229966 14 C -0.128757 15 C -0.128757 16 H 0.076260 17 H 0.092052 18 H 0.092052 19 H 0.076260 20 H 0.127364 21 H 0.188381 22 H 0.188381 23 H 0.127364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002354 2 C -0.002354 3 C -0.036856 4 C -0.036856 7 C 0.317294 8 C 0.038439 9 C 0.038439 10 C 0.317294 11 O -0.252228 12 O -0.229966 13 O -0.229966 14 C 0.039555 15 C 0.039555 APT charges: 1 1 C -0.140100 2 C -0.140100 3 C -0.164219 4 C -0.164219 5 H 0.137746 6 H 0.137746 7 C 0.317294 8 C -0.149942 9 C -0.149942 10 C 0.317294 11 O -0.252228 12 O -0.229966 13 O -0.229966 14 C -0.128757 15 C -0.128757 16 H 0.076260 17 H 0.092052 18 H 0.092052 19 H 0.076260 20 H 0.127364 21 H 0.188381 22 H 0.188381 23 H 0.127364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002354 2 C -0.002354 3 C -0.036856 4 C -0.036856 7 C 0.317294 8 C 0.038439 9 C 0.038439 10 C 0.317294 11 O -0.252228 12 O -0.229966 13 O -0.229966 14 C 0.039555 15 C 0.039555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0607 Y= 0.0000 Z= -3.7370 Tot= 4.8304 N-N= 4.430673881472D+02 E-N=-7.887776868906D+02 KE=-4.662631586794D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.143 0.000 113.827 26.289 0.000 57.683 This type of calculation cannot be archived. I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 19 16:43:30 2015.