Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5532. 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 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_1 00.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=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=10,22=1,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=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=10,22=1,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40181 -0.76143 -0.51579 C -1.30349 -1.35723 0.29695 C -0.84603 -0.69859 1.43603 C -0.84598 0.69863 1.43603 C -1.30343 1.35728 0.29695 C -2.4018 0.76154 -0.51573 H -1.15342 -2.44426 0.19172 H -2.35272 -1.14429 -1.56978 H -3.37641 -1.12951 -0.08818 H -0.34877 1.25433 2.24556 H -1.15338 2.44431 0.19172 H -3.37634 1.12958 -0.08794 H -2.35279 1.14447 -1.56967 H -0.34889 -1.25432 2.2456 C 1.46694 -1.13964 -0.24331 C 0.27726 -0.70421 -1.02622 C 0.27731 0.70428 -1.02617 C 1.46703 1.13957 -0.24325 O 2.15492 -0.00008 0.21848 H -0.14224 -1.34889 -1.8027 H -0.14216 1.34906 -1.80258 O 1.94963 2.21949 0.05783 O 1.94935 -2.21963 0.05786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401806 -0.761430 -0.515794 2 6 0 -1.303488 -1.357227 0.296947 3 6 0 -0.846031 -0.698585 1.436034 4 6 0 -0.845981 0.698628 1.436025 5 6 0 -1.303428 1.357281 0.296949 6 6 0 -2.401804 0.761539 -0.515725 7 1 0 -1.153417 -2.444261 0.191723 8 1 0 -2.352716 -1.144286 -1.569783 9 1 0 -3.376409 -1.129511 -0.088176 10 1 0 -0.348766 1.254329 2.245555 11 1 0 -1.153375 2.444307 0.191723 12 1 0 -3.376336 1.129581 -0.087944 13 1 0 -2.352792 1.144474 -1.569671 14 1 0 -0.348890 -1.254315 2.245596 15 6 0 1.466935 -1.139644 -0.243308 16 6 0 0.277255 -0.704205 -1.026222 17 6 0 0.277309 0.704275 -1.026173 18 6 0 1.467032 1.139570 -0.243253 19 8 0 2.154916 -0.000079 0.218482 20 1 0 -0.142243 -1.348887 -1.802704 21 1 0 -0.142155 1.349064 -1.802579 22 8 0 1.949628 2.219492 0.057833 23 8 0 1.949348 -2.219626 0.057857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490579 0.000000 3 C 2.496802 1.393053 0.000000 4 C 2.891705 2.394442 1.397213 0.000000 5 C 2.521095 2.714508 2.394433 1.393045 0.000000 6 C 1.522969 2.521092 2.891670 2.496772 1.490563 7 H 2.211555 1.102378 2.165683 3.394194 3.805956 8 H 1.122444 2.151954 3.391708 3.834249 3.292952 9 H 1.126140 2.120655 2.985251 3.473953 3.260323 10 H 3.987895 3.395407 2.171743 1.100620 2.172336 11 H 3.512251 3.805951 3.394192 2.165681 1.102367 12 H 2.169951 3.260223 3.473779 2.985113 2.120598 13 H 2.178424 3.292994 3.834248 3.391676 2.151911 14 H 3.476014 2.172345 1.100625 2.171748 3.395409 15 C 3.896723 2.830982 2.892150 3.398380 3.768478 16 C 2.727853 2.162397 2.706383 3.048321 2.915316 17 C 3.096197 2.915366 3.048339 2.706332 2.162359 18 C 4.319258 3.768500 3.398394 2.892133 2.831018 19 O 4.677877 3.715988 3.313009 3.313002 3.716009 20 H 2.665871 2.399394 3.377519 3.895758 3.616661 21 H 3.349033 3.616727 3.895757 3.377424 2.399300 22 O 5.305650 4.840750 4.269698 3.468122 3.373864 23 O 4.624711 3.373698 3.468008 4.269592 4.840659 6 7 8 9 10 6 C 0.000000 7 H 3.512279 0.000000 8 H 2.178444 2.496228 0.000000 9 H 2.169959 2.597808 1.800923 0.000000 10 H 3.475985 4.306420 4.932137 4.505066 0.000000 11 H 2.211508 4.888568 4.173646 4.218104 2.506326 12 H 1.126128 4.218048 2.900710 2.259092 3.824521 13 H 1.122428 4.173731 2.288760 2.900625 4.310932 14 H 3.987859 2.506318 4.310979 3.824649 2.508644 15 C 4.319242 2.959311 4.043426 4.845838 3.901579 16 C 3.096186 2.560861 2.721374 3.796061 3.864231 17 C 2.727908 3.666541 3.260325 4.194313 3.376201 18 C 3.896799 4.460919 4.643937 5.350860 3.082930 19 O 4.677908 4.113370 4.982554 5.653779 3.457020 20 H 3.349004 2.489991 2.232108 3.667092 4.817446 21 H 2.665932 4.403318 3.340295 4.420736 4.054510 22 O 4.624884 5.603339 5.698623 6.293156 3.316667 23 O 5.305550 3.113765 4.723698 5.438140 4.704861 11 12 13 14 15 11 H 0.000000 12 H 2.597744 0.000000 13 H 2.496132 1.800938 0.000000 14 H 4.306436 4.504864 4.932147 0.000000 15 C 4.460940 5.350775 4.644001 3.083020 0.000000 16 C 3.666500 4.194266 3.260383 3.376310 1.489262 17 C 2.560828 3.796088 2.721506 3.864282 2.329834 18 C 2.959405 4.845868 4.043571 3.901619 2.279214 19 O 4.113457 5.653740 4.982662 3.457072 1.408963 20 H 4.403232 4.420697 3.340311 4.054674 2.250545 21 H 2.489852 3.667161 2.232268 4.817473 3.348756 22 O 3.114016 5.438295 4.723902 4.704979 3.406974 23 O 5.603310 6.292961 5.698634 3.316614 1.220567 16 17 18 19 20 16 C 0.000000 17 C 1.408480 0.000000 18 C 2.329832 1.489257 0.000000 19 O 2.360231 2.360231 1.408965 0.000000 20 H 1.092940 2.234837 3.348742 3.343862 0.000000 21 H 2.234849 1.092936 2.250526 3.343861 2.697951 22 O 3.538363 2.503518 1.220567 2.234826 4.535510 23 O 2.503522 3.538366 3.406977 2.234826 2.931659 21 22 23 21 H 0.000000 22 O 2.931609 0.000000 23 O 4.535544 4.439118 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): 1.2578164 0.8580884 0.6509489 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 468.6214307227 Hartrees. Integral buffers will 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) = -0.515047905906E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -- -1.55275 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18301 -0.96998 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03569 -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 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140038 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083401 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150358 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140041 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909894 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900628 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847287 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861281 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909892 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678897 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206893 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206881 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678898 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258657 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265269 Mulliken charges: 1 1 C -0.140038 2 C -0.083401 3 C -0.150363 4 C -0.150358 5 C -0.083407 6 C -0.140041 7 H 0.138725 8 H 0.090106 9 H 0.099372 10 H 0.152713 11 H 0.138719 12 H 0.099375 13 H 0.090108 14 H 0.152714 15 C 0.321103 16 C -0.206893 17 C -0.206881 18 C 0.321102 19 O -0.258657 20 H 0.173268 21 H 0.173269 22 O -0.265265 23 O -0.265269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.055324 3 C 0.002351 4 C 0.002355 5 C 0.055312 6 C 0.049441 15 C 0.321103 16 C -0.033625 17 C -0.033612 18 C 0.321102 19 O -0.258657 22 O -0.265265 23 O -0.265269 APT charges: 1 1 C -0.140038 2 C -0.083401 3 C -0.150363 4 C -0.150358 5 C -0.083407 6 C -0.140041 7 H 0.138725 8 H 0.090106 9 H 0.099372 10 H 0.152713 11 H 0.138719 12 H 0.099375 13 H 0.090108 14 H 0.152714 15 C 0.321103 16 C -0.206893 17 C -0.206881 18 C 0.321102 19 O -0.258657 20 H 0.173268 21 H 0.173269 22 O -0.265265 23 O -0.265269 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049440 2 C 0.055324 3 C 0.002351 4 C 0.002355 5 C 0.055312 6 C 0.049441 15 C 0.321103 16 C -0.033625 17 C -0.033612 18 C 0.321102 19 O -0.258657 22 O -0.265265 23 O -0.265269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0003 Z= -1.9279 Tot= 6.1663 N-N= 4.686214307227D+02 E-N=-8.394465063563D+02 KE=-4.711699212263D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.327 0.003 116.026 -0.813 -0.001 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 0.000010677 -0.000013573 0.000019722 2 6 -0.000021532 0.000001580 -0.000032830 3 6 -0.000004793 -0.000022888 -0.000002481 4 6 -0.000002415 0.000016439 0.000003903 5 6 -0.000017567 0.000003351 -0.000027257 6 6 0.000010525 0.000001376 0.000016821 7 1 -0.000003304 0.000009392 -0.000001954 8 1 0.000009509 0.000003435 0.000012947 9 1 0.000016106 0.000002491 -0.000000863 10 1 0.000001235 0.000010450 0.000004846 11 1 0.000001251 -0.000001492 -0.000001004 12 1 0.000006456 -0.000000247 -0.000002180 13 1 0.000006343 0.000000266 0.000002568 14 1 0.000001073 -0.000008825 0.000001242 15 6 -0.000017030 0.000005001 0.000000537 16 6 0.000018825 -0.000021459 0.000007949 17 6 0.000011779 0.000019352 0.000010653 18 6 -0.000004886 -0.000005835 -0.000007408 19 8 -0.000016252 0.000001369 -0.000013148 20 1 -0.000002238 0.000005958 0.000008221 21 1 -0.000002435 -0.000006285 0.000002718 22 8 -0.000002586 0.000003440 0.000001246 23 8 0.000001259 -0.000003297 -0.000004247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032830 RMS 0.000010814 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 -2.484394 -0.761491 -0.527224 2 6 0 -1.372908 -1.353277 0.272245 3 6 0 -0.926935 -0.693823 1.427716 4 6 0 -0.926886 0.693872 1.427707 5 6 0 -1.372847 1.353335 0.272246 6 6 0 -2.484391 0.761606 -0.527154 7 1 0 -1.232201 -2.442995 0.178862 8 1 0 -2.438943 -1.143641 -1.581859 9 1 0 -3.456034 -1.130807 -0.095254 10 1 0 -0.442170 1.257042 2.239631 11 1 0 -1.232161 2.443047 0.178863 12 1 0 -3.455959 1.130883 -0.095020 13 1 0 -2.439020 1.143835 -1.581747 14 1 0 -0.442293 -1.257021 2.239670 15 6 0 1.383730 -1.139649 -0.254988 16 6 0 0.183159 -0.710605 -1.025379 17 6 0 0.183212 0.710681 -1.025329 18 6 0 1.383827 1.139581 -0.254932 19 8 0 2.072093 -0.000076 0.205666 20 1 0 -0.209320 -1.342661 -1.827802 21 1 0 -0.209230 1.342844 -1.827680 22 8 0 1.867899 2.219248 0.046279 23 8 0 1.867620 -2.219376 0.046303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491563 0.000000 3 C 2.500409 1.403169 0.000000 4 C 2.892346 2.392665 1.387695 0.000000 5 C 2.519361 2.706612 2.392657 1.403162 0.000000 6 C 1.523097 2.519357 2.892311 2.500379 1.491548 7 H 2.212239 1.102727 2.170813 3.390098 3.800083 8 H 1.122658 2.148972 3.397948 3.836699 3.287729 9 H 1.125645 2.126961 2.984415 3.470656 3.262773 10 H 3.987560 3.398624 2.167966 1.100604 2.178540 11 H 3.512223 3.800079 3.390096 2.170810 1.102717 12 H 2.170672 3.262672 3.470481 2.984274 2.126905 13 H 2.178152 3.287772 3.836698 3.397915 2.148931 14 H 3.474396 2.178548 1.100609 2.167971 3.398625 15 C 3.896088 2.814723 2.892996 3.395910 3.753887 16 C 2.714145 2.125605 2.692631 3.036837 2.892202 17 C 3.087316 2.892253 3.036855 2.692580 2.125564 18 C 4.318721 3.753910 3.395924 2.892979 2.814757 19 O 4.677441 3.701840 3.311927 3.311921 3.701860 20 H 2.684255 2.400884 3.396227 3.906495 3.610041 21 H 3.360920 3.610110 3.906497 3.396136 2.400792 22 O 5.306239 4.828750 4.266785 3.470726 3.362038 23 O 4.625407 3.361874 3.470613 4.266679 4.828658 6 7 8 9 10 6 C 0.000000 7 H 3.512251 0.000000 8 H 2.178172 2.498937 0.000000 9 H 2.170680 2.596615 1.801287 0.000000 10 H 3.474367 4.308270 4.934994 4.498543 0.000000 11 H 2.212191 4.886042 4.173823 4.218197 2.505485 12 H 1.125633 4.218141 2.901460 2.261689 3.814372 13 H 1.122641 4.173908 2.287477 2.901375 4.313137 14 H 3.987523 2.505478 4.313184 3.814504 2.514063 15 C 4.318705 2.954664 4.046411 4.842408 3.911670 16 C 3.087305 2.540594 2.715255 3.779607 3.863024 17 C 2.714199 3.660484 3.259438 4.183327 3.368913 18 C 3.896163 4.457200 4.646226 5.348310 3.093688 19 O 4.677471 4.109372 4.985222 5.650601 3.469708 20 H 3.360889 2.506735 2.251959 3.686158 4.832875 21 H 2.684318 4.405140 3.348829 4.434184 4.074879 22 O 4.625579 5.600421 5.701645 6.291833 3.327620 23 O 5.306139 3.110702 4.728065 5.435652 4.715008 11 12 13 14 15 11 H 0.000000 12 H 2.596549 0.000000 13 H 2.498841 1.801301 0.000000 14 H 4.308285 4.498339 4.935003 0.000000 15 C 4.457222 5.348224 4.646290 3.093777 0.000000 16 C 3.660444 4.183278 3.259496 3.369021 1.489616 17 C 2.540562 3.779631 2.715386 3.863072 2.336320 18 C 2.954758 4.842435 4.046556 3.911708 2.279230 19 O 4.109460 5.650561 4.985330 3.469758 1.408784 20 H 4.405054 4.434142 3.348846 4.075038 2.247836 21 H 2.506602 3.686229 2.252121 4.832903 3.342702 22 O 3.110955 5.435805 4.728269 4.715125 3.406959 23 O 5.600393 6.291637 5.701656 3.327564 1.220957 16 17 18 19 20 16 C 0.000000 17 C 1.421285 0.000000 18 C 2.336318 1.489612 0.000000 19 O 2.363979 2.363979 1.408786 0.000000 20 H 1.094265 2.239254 3.342688 3.338019 0.000000 21 H 2.239265 1.094262 2.247817 3.338018 2.685505 22 O 3.545538 2.502457 1.220957 2.234390 4.529262 23 O 2.502459 3.545541 3.406962 2.234390 2.931650 21 22 23 21 H 0.000000 22 O 2.931599 0.000000 23 O 4.529297 4.438624 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): 1.2599017 0.8602085 0.6520467 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 468.8209820802 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= -0.154858 0.000005 -0.021650 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) = -0.523843703202E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000397820 -0.000081646 0.000085049 2 6 0.007489501 0.002183324 -0.008318973 3 6 0.000788774 0.002661556 0.002106683 4 6 0.000790963 -0.002668016 0.002113129 5 6 0.007494365 -0.002178751 -0.008313970 6 6 -0.000397512 0.000069524 0.000082317 7 1 0.000078391 0.000105206 -0.000014897 8 1 -0.000182227 0.000039237 -0.000003125 9 1 0.000137123 -0.000050059 0.000182418 10 1 -0.000638152 0.000113575 0.000224886 11 1 0.000082862 -0.000097337 -0.000013870 12 1 0.000127589 0.000052319 0.000181168 13 1 -0.000185413 -0.000035514 -0.000013470 14 1 -0.000638251 -0.000111901 0.000221228 15 6 -0.000513142 -0.000063657 -0.000090585 16 6 -0.007513979 -0.004737395 0.006895691 17 6 -0.007521448 0.004735534 0.006898811 18 6 -0.000501186 0.000062875 -0.000098394 19 8 -0.000631166 0.000001504 -0.001094614 20 1 0.000907116 0.000593732 -0.000363201 21 1 0.000907021 -0.000594170 -0.000368831 22 8 0.000156285 -0.000263775 -0.000146044 23 8 0.000160305 0.000263836 -0.000151406 ------------------------------------------------------------------- Cartesian Forces: Max 0.008318973 RMS 0.002807802 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 = 0.000007706 at pt 45 Maximum DWI gradient std dev = 0.027917500 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 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 -2.485069 -0.761566 -0.527107 2 6 0 -1.360468 -1.349545 0.258717 3 6 0 -0.925718 -0.689276 1.430967 4 6 0 -0.925668 0.689320 1.430966 5 6 0 -1.360403 1.349612 0.258723 6 6 0 -2.485069 0.761678 -0.527046 7 1 0 -1.230694 -2.442028 0.178477 8 1 0 -2.442679 -1.142871 -1.582385 9 1 0 -3.453915 -1.132054 -0.091475 10 1 0 -0.454213 1.259985 2.245151 11 1 0 -1.230616 2.442094 0.178495 12 1 0 -3.453872 1.132130 -0.091287 13 1 0 -2.442774 1.143066 -1.582298 14 1 0 -0.454318 -1.259969 2.245164 15 6 0 1.382813 -1.139646 -0.255240 16 6 0 0.171014 -0.717651 -1.013510 17 6 0 0.171060 0.717725 -1.013461 18 6 0 1.382922 1.139576 -0.255200 19 8 0 2.071325 -0.000075 0.204338 20 1 0 -0.194061 -1.335579 -1.840603 21 1 0 -0.193961 1.335732 -1.840523 22 8 0 1.868142 2.219000 0.046140 23 8 0 1.867867 -2.219128 0.046157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492638 0.000000 3 C 2.504167 1.413907 0.000000 4 C 2.893242 2.391691 1.378596 0.000000 5 C 2.517831 2.699157 2.391688 1.413907 0.000000 6 C 1.523244 2.517820 2.893209 2.504152 1.492639 7 H 2.212523 1.103086 2.175748 3.386312 3.794706 8 H 1.122855 2.145588 3.403998 3.839079 3.282296 9 H 1.125033 2.133649 2.984236 3.468034 3.265593 10 H 3.987036 3.402479 2.164446 1.100375 2.185202 11 H 3.512116 3.794710 3.386315 2.175751 1.103086 12 H 2.171313 3.265510 3.467902 2.984150 2.133640 13 H 2.177805 3.282351 3.839101 3.404005 2.145587 14 H 3.472440 2.185201 1.100375 2.164444 3.402477 15 C 3.895814 2.798892 2.894035 3.393742 3.739758 16 C 2.700610 2.088848 2.679383 3.026176 2.870085 17 C 3.078939 2.870125 3.026186 2.679336 2.088806 18 C 4.318522 3.739789 3.393770 2.894041 2.798939 19 O 4.677136 3.687984 3.310873 3.310868 3.688003 20 H 2.702496 2.401633 3.414117 3.916456 3.602467 21 H 3.372372 3.602534 3.916474 3.414071 2.401585 22 O 5.306866 4.817014 4.263973 3.473189 3.350303 23 O 4.626141 3.350150 3.473077 4.263872 4.816930 6 7 8 9 10 6 C 0.000000 7 H 3.512115 0.000000 8 H 2.177808 2.501469 0.000000 9 H 2.171315 2.594536 1.801535 0.000000 10 H 3.472429 4.310332 4.937382 4.492203 0.000000 11 H 2.212518 4.884122 4.173939 4.217876 2.504247 12 H 1.125033 4.217808 2.901985 2.264184 3.804372 13 H 1.122854 4.174010 2.285937 2.901918 4.314789 14 H 3.986999 2.504240 4.314790 3.804449 2.519954 15 C 4.318498 2.952071 4.049161 4.839505 3.922351 16 C 3.078935 2.521724 2.708472 3.763242 3.862748 17 C 2.700658 3.656455 3.258393 4.172791 3.362077 18 C 3.895903 4.454991 4.648248 5.346223 3.105046 19 O 4.677170 4.106961 4.987443 5.647757 3.482960 20 H 3.372334 2.524979 2.271584 3.705067 4.847475 21 H 2.702579 4.407113 3.356612 4.447071 4.094654 22 O 4.626313 5.598703 5.704160 6.290691 3.338965 23 O 5.306772 3.109385 4.731943 5.433419 4.725659 11 12 13 14 15 11 H 0.000000 12 H 2.594544 0.000000 13 H 2.501438 1.801541 0.000000 14 H 4.310340 4.492045 4.937408 0.000000 15 C 4.454996 5.346154 4.648329 3.105083 0.000000 16 C 3.656423 4.172767 3.258477 3.362157 1.490473 17 C 2.521687 3.763279 2.708619 3.862772 2.343730 18 C 2.952156 4.839577 4.049339 3.922382 2.279222 19 O 4.107027 5.647751 4.987577 3.482983 1.408503 20 H 4.407041 4.447029 3.356652 4.094745 2.244615 21 H 2.524900 3.705172 2.271775 4.847503 3.335691 22 O 3.109596 5.433600 4.732171 4.725754 3.406886 23 O 5.598670 6.290528 5.704195 3.338886 1.221229 16 17 18 19 20 16 C 0.000000 17 C 1.435376 0.000000 18 C 2.343725 1.490479 0.000000 19 O 2.368385 2.368391 1.408502 0.000000 20 H 1.095079 2.243554 3.335682 3.331265 0.000000 21 H 2.243555 1.095082 2.244613 3.331269 2.671311 22 O 3.553452 2.501333 1.221229 2.233966 4.521892 23 O 2.501328 3.553456 3.406888 2.233968 2.931223 21 22 23 21 H 0.000000 22 O 2.931199 0.000000 23 O 4.521916 4.438128 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): 1.2617492 0.8622014 0.6530580 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 469.0012769247 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000060 0.000000 -0.000071 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) = -0.550992801956E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -0.000767065 -0.000094572 0.000091213 2 6 0.015494278 0.004699371 -0.016343988 3 6 0.001429575 0.004610762 0.003674716 4 6 0.001428255 -0.004611802 0.003676847 5 6 0.015495344 -0.004698647 -0.016343376 6 6 -0.000765975 0.000095754 0.000088741 7 1 0.000162717 0.000181320 -0.000040368 8 1 -0.000415756 0.000084547 -0.000052141 9 1 0.000251211 -0.000133856 0.000406050 10 1 -0.001304336 0.000267253 0.000509899 11 1 0.000163123 -0.000181135 -0.000040058 12 1 0.000250996 0.000134073 0.000405232 13 1 -0.000415442 -0.000084693 -0.000052427 14 1 -0.001303731 -0.000267491 0.000509421 15 6 -0.001112284 -0.000095005 -0.000124111 16 6 -0.015148854 -0.008512216 0.014275644 17 6 -0.015150290 0.008512135 0.014274195 18 6 -0.001110136 0.000095037 -0.000129195 19 8 -0.001246084 0.000000458 -0.002281858 20 1 0.001644727 0.000963796 -0.000958788 21 1 0.001645127 -0.000965013 -0.000958821 22 8 0.000385815 -0.000515009 -0.000291913 23 8 0.000388786 0.000514930 -0.000294915 ------------------------------------------------------------------- Cartesian Forces: Max 0.016343988 RMS 0.005607099 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 = 0.000006854 at pt 13 Maximum DWI gradient std dev = 0.015249709 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 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 -2.485647 -0.761627 -0.527031 2 6 0 -1.347701 -1.345649 0.245291 3 6 0 -0.924572 -0.685451 1.433878 4 6 0 -0.924523 0.685495 1.433878 5 6 0 -1.347636 1.345717 0.245297 6 6 0 -2.485646 0.761741 -0.526972 7 1 0 -1.229097 -2.440738 0.177951 8 1 0 -2.446809 -1.142060 -1.582949 9 1 0 -3.451432 -1.133449 -0.087330 10 1 0 -0.466878 1.263023 2.250657 11 1 0 -1.229017 2.440805 0.177971 12 1 0 -3.451389 1.133527 -0.087149 13 1 0 -2.446901 1.142253 -1.582864 14 1 0 -0.466979 -1.263009 2.250666 15 6 0 1.381843 -1.139670 -0.255292 16 6 0 0.158642 -0.724394 -1.001577 17 6 0 0.158687 0.724468 -1.001528 18 6 0 1.381953 1.139601 -0.255255 19 8 0 2.070568 -0.000075 0.202897 20 1 0 -0.179351 -1.327869 -1.851914 21 1 0 -0.179250 1.328016 -1.851838 22 8 0 1.868399 2.218698 0.045955 23 8 0 1.868126 -2.218826 0.045970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494150 0.000000 3 C 2.507573 1.423951 0.000000 4 C 2.894207 2.391101 1.370946 0.000000 5 C 2.516438 2.691366 2.391098 1.423952 0.000000 6 C 1.523368 2.516427 2.894175 2.507559 1.494154 7 H 2.212539 1.103549 2.179706 3.382816 3.788908 8 H 1.123032 2.142883 3.409830 3.841686 3.277148 9 H 1.124424 2.140408 2.983253 3.465241 3.268465 10 H 3.986250 3.406246 2.161750 1.100049 2.191812 11 H 3.511655 3.788912 3.382819 2.179709 1.103549 12 H 2.172042 3.268384 3.465113 2.983171 2.140403 13 H 2.177394 3.277201 3.841708 3.409838 2.142885 14 H 3.470160 2.191810 1.100049 2.161748 3.406245 15 C 3.895413 2.782701 2.894678 3.391732 3.725291 16 C 2.686791 2.051757 2.665766 3.015372 2.847618 17 C 3.070201 2.847657 3.015381 2.665721 2.051715 18 C 4.318202 3.725323 3.391761 2.894688 2.782750 19 O 4.676735 3.673817 3.309972 3.309968 3.673836 20 H 2.719365 2.400756 3.429939 3.924964 3.593222 21 H 3.382483 3.593288 3.924982 3.429897 2.400711 22 O 5.307389 4.804957 4.261584 3.475264 3.338371 23 O 4.626781 3.338220 3.475153 4.261486 4.804875 6 7 8 9 10 6 C 0.000000 7 H 3.511652 0.000000 8 H 2.177396 2.504028 0.000000 9 H 2.172044 2.591939 1.801727 0.000000 10 H 3.470149 4.312184 4.939746 4.485178 0.000000 11 H 2.212536 4.881542 4.173820 4.217203 2.502809 12 H 1.124424 4.217135 2.902567 2.266977 3.793338 13 H 1.123031 4.173887 2.284312 2.902503 4.316360 14 H 3.986214 2.502802 4.316360 3.793412 2.526032 15 C 4.318176 2.949150 4.052315 4.836197 3.933254 16 C 3.070197 2.502587 2.702002 3.746439 3.862399 17 C 2.686837 3.651800 3.257389 4.161800 3.355307 18 C 3.895502 4.452423 4.650609 5.343835 3.116570 19 O 4.676768 4.104296 4.989997 5.644577 3.496766 20 H 3.382446 2.541809 2.290902 3.722643 4.860708 21 H 2.719448 4.407462 3.363837 4.458640 4.113079 22 O 4.626952 5.596628 5.706929 6.289298 3.350754 23 O 5.307295 3.107967 4.736188 5.430793 4.736683 11 12 13 14 15 11 H 0.000000 12 H 2.591950 0.000000 13 H 2.504001 1.801732 0.000000 14 H 4.312192 4.485027 4.939770 0.000000 15 C 4.452427 5.343766 4.650688 3.116598 0.000000 16 C 3.651768 4.161776 3.257471 3.355382 1.491850 17 C 2.502549 3.746475 2.702145 3.862420 2.351167 18 C 2.949234 4.836269 4.052490 3.933284 2.279271 19 O 4.104360 5.644572 4.990128 3.496784 1.408175 20 H 4.407395 4.458599 3.363878 4.113162 2.240970 21 H 2.541738 3.722747 2.291090 4.860734 3.327979 22 O 3.108174 5.430973 4.736412 4.736774 3.406776 23 O 5.596595 6.289137 5.706962 3.350669 1.221396 16 17 18 19 20 16 C 0.000000 17 C 1.448862 0.000000 18 C 2.351162 1.491857 0.000000 19 O 2.372942 2.372950 1.408174 0.000000 20 H 1.096127 2.247112 3.327972 3.323766 0.000000 21 H 2.247110 1.096129 2.240967 3.323769 2.655885 22 O 3.561233 2.500612 1.221396 2.233485 4.513682 23 O 2.500604 3.561238 3.406777 2.233487 2.930517 21 22 23 21 H 0.000000 22 O 2.930495 0.000000 23 O 4.513704 4.437524 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): 1.2636972 0.8642615 0.6540890 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 469.1984579017 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.594732647859E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=2.80D-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=9.41D-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 -0.000859330 -0.000103583 0.000082039 2 6 0.022452891 0.006990353 -0.022924583 3 6 0.001858112 0.005474395 0.004525281 4 6 0.001856489 -0.005475261 0.004526850 5 6 0.022454289 -0.006990410 -0.022924354 6 6 -0.000857334 0.000105048 0.000080067 7 1 0.000247293 0.000267875 -0.000095656 8 1 -0.000635928 0.000123432 -0.000079230 9 1 0.000411096 -0.000215024 0.000638481 10 1 -0.001912272 0.000422060 0.000743596 11 1 0.000247423 -0.000267849 -0.000095350 12 1 0.000411213 0.000215325 0.000637851 13 1 -0.000635450 -0.000123531 -0.000079420 14 1 -0.001911793 -0.000422137 0.000743138 15 6 -0.001775126 -0.000109261 0.000139087 16 6 -0.021652183 -0.011253568 0.020499679 17 6 -0.021652955 0.011253091 0.020498813 18 6 -0.001774238 0.000109485 0.000135013 19 8 -0.001758612 0.000000540 -0.003508655 20 1 0.002138328 0.001316122 -0.001265852 21 1 0.002138392 -0.001316748 -0.001266339 22 8 0.000603325 -0.000792430 -0.000504027 23 8 0.000606371 0.000792075 -0.000506430 ------------------------------------------------------------------- Cartesian Forces: Max 0.022924583 RMS 0.007939134 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 = 0.008991987 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 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 -2.486054 -0.761675 -0.526995 2 6 0 -1.334564 -1.341517 0.232005 3 6 0 -0.923538 -0.682384 1.436333 4 6 0 -0.923491 0.682427 1.436334 5 6 0 -1.334498 1.341584 0.232011 6 6 0 -2.486052 0.761789 -0.526937 7 1 0 -1.227233 -2.439058 0.177061 8 1 0 -2.451348 -1.141237 -1.583516 9 1 0 -3.448400 -1.135022 -0.082644 10 1 0 -0.480170 1.266218 2.256054 11 1 0 -1.227153 2.439125 0.177084 12 1 0 -3.448357 1.135102 -0.082467 13 1 0 -2.451437 1.141430 -1.583432 14 1 0 -0.480268 -1.266204 2.256060 15 6 0 1.380731 -1.139712 -0.255107 16 6 0 0.146070 -0.730676 -0.989507 17 6 0 0.146115 0.730749 -0.989459 18 6 0 1.380842 1.139643 -0.255072 19 8 0 2.069805 -0.000075 0.201300 20 1 0 -0.165699 -1.319672 -1.861354 21 1 0 -0.165599 1.319816 -1.861282 22 8 0 1.868674 2.218341 0.045710 23 8 0 1.868402 -2.218470 0.045725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496070 0.000000 3 C 2.510458 1.433111 0.000000 4 C 2.895116 2.390761 1.364810 0.000000 5 C 2.515128 2.683101 2.390758 1.433112 0.000000 6 C 1.523464 2.515117 2.895084 2.510444 1.496075 7 H 2.212225 1.104145 2.182636 3.379600 3.782562 8 H 1.123169 2.140896 3.415295 3.844424 3.272292 9 H 1.123809 2.147079 2.981124 3.462020 3.271264 10 H 3.985132 3.409845 2.159992 1.099675 2.198251 11 H 3.510794 3.782566 3.379602 2.182639 1.104145 12 H 2.172877 3.271185 3.461895 2.981043 2.147075 13 H 2.176939 3.272344 3.844444 3.415303 2.140899 14 H 3.467437 2.198248 1.099675 2.159990 3.409844 15 C 3.894723 2.766013 2.894784 3.389779 3.710335 16 C 2.672631 2.014322 2.651621 3.004251 2.824614 17 C 3.060967 2.824654 3.004259 2.651578 2.014279 18 C 4.317619 3.710367 3.389808 2.894797 2.766062 19 O 4.676142 3.659254 3.309223 3.309220 3.659271 20 H 2.734213 2.397681 3.443138 3.931590 3.581976 21 H 3.390787 3.582041 3.931608 3.443100 2.397639 22 O 5.307744 4.792497 4.259635 3.476932 3.326217 23 O 4.627262 3.326070 3.476821 4.259538 4.792416 6 7 8 9 10 6 C 0.000000 7 H 3.510792 0.000000 8 H 2.176941 2.506477 0.000000 9 H 2.172879 2.588733 1.801879 0.000000 10 H 3.467427 4.313859 4.942032 4.477259 0.000000 11 H 2.212222 4.878183 4.173411 4.216151 2.501162 12 H 1.123809 4.216084 2.903256 2.270124 3.781005 13 H 1.123168 4.173476 2.282667 2.903194 4.317768 14 H 3.985097 2.501156 4.317768 3.781078 2.532422 15 C 4.317593 2.945598 4.055799 4.832212 3.944285 16 C 3.060962 2.483025 2.695921 3.729090 3.861790 17 C 2.672675 3.646167 3.256386 4.150175 3.348479 18 C 3.894811 4.449258 4.653263 5.340919 3.128121 19 O 4.676173 4.101181 4.992859 5.640862 3.511109 20 H 3.390750 2.556368 2.309377 3.738186 4.872245 21 H 2.734296 4.405796 3.370250 4.468396 4.129683 22 O 4.627430 5.594038 5.709968 6.287512 3.362920 23 O 5.307651 3.106263 4.740791 5.427590 4.748094 11 12 13 14 15 11 H 0.000000 12 H 2.588743 0.000000 13 H 2.506452 1.801884 0.000000 14 H 4.313866 4.477111 4.942055 0.000000 15 C 4.449261 5.340849 4.653339 3.128143 0.000000 16 C 3.646136 4.150151 3.256465 3.348551 1.493667 17 C 2.482989 3.729123 2.696060 3.861809 2.358427 18 C 2.945683 4.832284 4.055971 3.944314 2.279355 19 O 4.101245 5.640856 4.992988 3.511124 1.407801 20 H 4.405731 4.468355 3.370290 4.129760 2.236932 21 H 2.556302 3.738288 2.309562 4.872270 3.319670 22 O 3.106469 5.427767 4.741013 4.748182 3.406626 23 O 5.594006 6.287353 5.709999 3.362833 1.221491 16 17 18 19 20 16 C 0.000000 17 C 1.461425 0.000000 18 C 2.358421 1.493676 0.000000 19 O 2.377510 2.377518 1.407800 0.000000 20 H 1.097376 2.249812 3.319663 3.315624 0.000000 21 H 2.249810 1.097379 2.236929 3.315627 2.639488 22 O 3.568717 2.500343 1.221491 2.232942 4.504787 23 O 2.500333 3.568721 3.406628 2.232945 2.929566 21 22 23 21 H 0.000000 22 O 2.929545 0.000000 23 O 4.504808 4.436811 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): 1.2658277 0.8664396 0.6551633 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 469.4218084498 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.651555790874E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.98D-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 -0.000641116 -0.000092255 0.000023371 2 6 0.028121704 0.009005017 -0.027735454 3 6 0.002037695 0.005394725 0.004591450 4 6 0.002036095 -0.005395510 0.004592863 5 6 0.028123474 -0.009005475 -0.027735492 6 6 -0.000638527 0.000093757 0.000021604 7 1 0.000359960 0.000374583 -0.000193793 8 1 -0.000846153 0.000146338 -0.000096040 9 1 0.000600455 -0.000292571 0.000879969 10 1 -0.002425247 0.000550122 0.000893476 11 1 0.000360004 -0.000374580 -0.000193489 12 1 0.000600703 0.000292921 0.000879417 13 1 -0.000845617 -0.000146393 -0.000096181 14 1 -0.002424819 -0.000550136 0.000893063 15 6 -0.002534818 -0.000126289 0.000671522 16 6 -0.026746740 -0.012735342 0.025410536 17 6 -0.026747433 0.012734944 0.025409756 18 6 -0.002534723 0.000126618 0.000668071 19 8 -0.002159044 0.000000611 -0.004733374 20 1 0.002357524 0.001610869 -0.001290474 21 1 0.002357515 -0.001611427 -0.001290903 22 8 0.000792963 -0.001093666 -0.000783940 23 8 0.000796145 0.001093138 -0.000785957 ------------------------------------------------------------------- Cartesian Forces: Max 0.028123474 RMS 0.009722528 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 = 0.000007980 at pt 67 Maximum DWI gradient std dev = 0.005998796 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 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 -2.486245 -0.761707 -0.527000 2 6 0 -1.321090 -1.337147 0.218884 3 6 0 -0.922627 -0.679983 1.438304 4 6 0 -0.922580 0.680026 1.438306 5 6 0 -1.321023 1.337214 0.218891 6 6 0 -2.486242 0.761822 -0.526943 7 1 0 -1.224972 -2.436980 0.175696 8 1 0 -2.456303 -1.140455 -1.584065 9 1 0 -3.444754 -1.136756 -0.077360 10 1 0 -0.493982 1.269533 2.261220 11 1 0 -1.224891 2.437047 0.175719 12 1 0 -3.444708 1.136837 -0.077185 13 1 0 -2.456389 1.140647 -1.583981 14 1 0 -0.494078 -1.269519 2.261224 15 6 0 1.379428 -1.139763 -0.254665 16 6 0 0.133353 -0.736456 -0.977292 17 6 0 0.133398 0.736530 -0.977244 18 6 0 1.379538 1.139694 -0.254631 19 8 0 2.069035 -0.000074 0.199533 20 1 0 -0.153432 -1.311158 -1.868786 21 1 0 -0.153331 1.311299 -1.868716 22 8 0 1.868965 2.217931 0.045398 23 8 0 1.868694 -2.218060 0.045412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498353 0.000000 3 C 2.512768 1.441396 0.000000 4 C 2.895872 2.390562 1.360009 0.000000 5 C 2.513875 2.674361 2.390559 1.441397 0.000000 6 C 1.523530 2.513864 2.895841 2.512754 1.498359 7 H 2.211590 1.104869 2.184635 3.376588 3.775663 8 H 1.123268 2.139631 3.420367 3.847230 3.267775 9 H 1.123199 2.153570 2.977751 3.458221 3.273915 10 H 3.983619 3.413213 2.159060 1.099274 2.204470 11 H 3.509538 3.775666 3.376590 2.184637 1.104870 12 H 2.173812 3.273837 3.458097 2.977670 2.153567 13 H 2.176477 3.267827 3.847250 3.420375 2.139636 14 H 3.464217 2.204467 1.099274 2.159058 3.413212 15 C 3.893651 2.748819 2.894304 3.387775 3.694875 16 C 2.658137 1.976631 2.636927 2.992746 2.801101 17 C 3.051223 2.801141 2.992753 2.636885 1.976587 18 C 4.316688 3.694909 3.387805 2.894318 2.748866 19 O 4.675309 3.644322 3.308606 3.308603 3.644339 20 H 2.746690 2.392168 3.453533 3.936148 3.568688 21 H 3.397064 3.568753 3.936166 3.453497 2.392127 22 O 5.307894 4.779657 4.258061 3.478228 3.313877 23 O 4.627539 3.313732 3.478117 4.257965 4.779577 6 7 8 9 10 6 C 0.000000 7 H 3.509535 0.000000 8 H 2.176479 2.508767 0.000000 9 H 2.173814 2.584966 1.802001 0.000000 10 H 3.464206 4.315321 4.944185 4.468359 0.000000 11 H 2.211587 4.874026 4.172737 4.214724 2.499326 12 H 1.123199 4.214659 2.904082 2.273593 3.767298 13 H 1.123267 4.172801 2.281102 2.904021 4.318938 14 H 3.983584 2.499320 4.318939 3.767372 2.539051 15 C 4.316661 2.941237 4.059574 4.827439 3.955256 16 C 3.051218 2.462967 2.690299 3.711194 3.860764 17 C 2.658180 3.639450 3.255435 4.137893 3.341459 18 C 3.893738 4.445362 4.656195 5.337363 3.139498 19 O 4.675340 4.097506 4.996036 5.636539 3.525835 20 H 3.397027 2.568186 2.326677 3.751323 4.881894 21 H 2.746770 4.402002 3.375767 4.476091 4.144172 22 O 4.627705 5.590851 5.713305 6.285268 3.375329 23 O 5.307801 3.104137 4.745738 5.423746 4.759763 11 12 13 14 15 11 H 0.000000 12 H 2.584975 0.000000 13 H 2.508742 1.802005 0.000000 14 H 4.315327 4.468213 4.944206 0.000000 15 C 4.445365 5.337293 4.656270 3.139515 0.000000 16 C 3.639420 4.137867 3.255512 3.341528 1.495844 17 C 2.462931 3.711225 2.690434 3.860781 2.365415 18 C 2.941322 4.827510 4.059743 3.955284 2.279457 19 O 4.097569 5.636533 4.996162 3.525848 1.407389 20 H 4.401939 4.476049 3.375808 4.144244 2.232582 21 H 2.568124 3.751424 2.326859 4.881919 3.310924 22 O 3.104342 5.423920 4.745957 4.759849 3.406434 23 O 5.590819 6.285110 5.713334 3.375240 1.221537 16 17 18 19 20 16 C 0.000000 17 C 1.472986 0.000000 18 C 2.365408 1.495854 0.000000 19 O 2.382024 2.382033 1.407389 0.000000 20 H 1.098768 2.251698 3.310917 3.306999 0.000000 21 H 2.251694 1.098770 2.232579 3.307002 2.622457 22 O 3.575842 2.500508 1.221536 2.232338 4.495404 23 O 2.500496 3.575846 3.406436 2.232341 2.928416 21 22 23 21 H 0.000000 22 O 2.928395 0.000000 23 O 4.495425 4.435991 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): 1.2681727 0.8687544 0.6562903 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 469.6750292441 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.718218915578E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=3.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.94D-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=1.96D-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 -0.000175293 -0.000068305 -0.000068067 2 6 0.032670275 0.010756458 -0.031143728 3 6 0.002031265 0.004816655 0.004099657 4 6 0.002029761 -0.004817379 0.004100986 5 6 0.032672329 -0.010757167 -0.031143905 6 6 -0.000172248 0.000069808 -0.000069718 7 1 0.000497993 0.000490093 -0.000323730 8 1 -0.001040745 0.000152367 -0.000102343 9 1 0.000807427 -0.000361351 0.001121172 10 1 -0.002842077 0.000650047 0.000966611 11 1 0.000498011 -0.000490108 -0.000323436 12 1 0.000807769 0.000361729 0.001120664 13 1 -0.001040169 -0.000152389 -0.000102443 14 1 -0.002841694 -0.000650017 0.000966231 15 6 -0.003382682 -0.000137029 0.001375026 16 6 -0.030634541 -0.013286874 0.029271205 17 6 -0.030635244 0.013286524 0.029270468 18 6 -0.003383182 0.000137449 0.001372041 19 8 -0.002474871 0.000000673 -0.005921356 20 1 0.002354796 0.001833968 -0.001120055 21 1 0.002354731 -0.001834487 -0.001120441 22 8 0.000947519 -0.001398064 -0.001111565 23 8 0.000950870 0.001397399 -0.001113274 ------------------------------------------------------------------- Cartesian Forces: Max 0.032672329 RMS 0.011073451 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 = 0.000006151 at pt 45 Maximum DWI gradient std dev = 0.004342758 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 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 -2.486195 -0.761726 -0.527046 2 6 0 -1.307335 -1.332563 0.205943 3 6 0 -0.921838 -0.678127 1.439800 4 6 0 -0.921791 0.678169 1.439802 5 6 0 -1.307267 1.332629 0.205949 6 6 0 -2.486190 0.761842 -0.526990 7 1 0 -1.222245 -2.434529 0.173812 8 1 0 -2.461644 -1.139757 -1.584569 9 1 0 -3.440473 -1.138617 -0.071476 10 1 0 -0.508190 1.272923 2.266052 11 1 0 -1.222164 2.434596 0.173838 12 1 0 -3.440426 1.138701 -0.071303 13 1 0 -2.461727 1.139950 -1.584486 14 1 0 -0.508284 -1.272909 2.266054 15 6 0 1.377907 -1.139815 -0.253965 16 6 0 0.120551 -0.741751 -0.964939 17 6 0 0.120595 0.741824 -0.964892 18 6 0 1.378017 1.139746 -0.253932 19 8 0 2.068257 -0.000074 0.197596 20 1 0 -0.142739 -1.302496 -1.874226 21 1 0 -0.142639 1.302635 -1.874157 22 8 0 1.869266 2.217471 0.045014 23 8 0 1.868996 -2.217599 0.045028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500945 0.000000 3 C 2.514495 1.448895 0.000000 4 C 2.896403 2.390418 1.356296 0.000000 5 C 2.512663 2.665192 2.390415 1.448897 0.000000 6 C 1.523568 2.512652 2.896372 2.514481 1.500952 7 H 2.210665 1.105714 2.185845 3.373706 3.768255 8 H 1.123328 2.139051 3.425043 3.850043 3.263624 9 H 1.122603 2.159827 2.973135 3.453756 3.276368 10 H 3.981670 3.416320 2.158794 1.098857 2.210456 11 H 3.507918 3.768258 3.373708 2.185847 1.105715 12 H 2.174828 3.276291 3.453633 2.973054 2.159825 13 H 2.176040 3.263675 3.850061 3.425050 2.139056 14 H 3.460469 2.210452 1.098857 2.158793 3.416319 15 C 3.892147 2.731152 2.893237 3.385635 3.678948 16 C 2.643345 1.938783 2.621715 2.980844 2.777174 17 C 3.041007 2.777214 2.980850 2.621674 1.938739 18 C 4.315359 3.678982 3.385664 2.893252 2.731199 19 O 4.674211 3.629079 3.308094 3.308092 3.629095 20 H 2.756649 2.384175 3.461156 3.938621 3.553468 21 H 3.401257 3.553533 3.938639 3.461121 2.384135 22 O 5.307815 4.766490 4.256779 3.479207 3.301395 23 O 4.627583 3.301252 3.479097 4.256685 4.766410 6 7 8 9 10 6 C 0.000000 7 H 3.507915 0.000000 8 H 2.176042 2.510867 0.000000 9 H 2.174831 2.580715 1.802098 0.000000 10 H 3.460458 4.316543 4.946139 4.458457 0.000000 11 H 2.210662 4.869125 4.171847 4.212947 2.497319 12 H 1.122603 4.212882 2.905057 2.277317 3.752233 13 H 1.123327 4.171910 2.279707 2.904997 4.319796 14 H 3.981634 2.497314 4.319797 3.752307 2.545832 15 C 4.315331 2.935996 4.063578 4.821835 3.966000 16 C 3.041001 2.442407 2.685160 3.692786 3.859213 17 C 2.643385 3.631678 3.254583 4.124979 3.334132 18 C 3.892232 4.440695 4.659370 5.333111 3.150530 19 O 4.674240 4.093231 4.999499 5.631588 3.540778 20 H 3.401220 2.577071 2.342586 3.761890 4.889605 21 H 2.756728 4.396149 3.380374 4.481638 4.156422 22 O 4.627747 5.587050 5.716932 6.282533 3.387842 23 O 5.307723 3.101519 4.750977 5.419247 4.771552 11 12 13 14 15 11 H 0.000000 12 H 2.580721 0.000000 13 H 2.510842 1.802103 0.000000 14 H 4.316548 4.458313 4.946159 0.000000 15 C 4.440698 5.333041 4.659443 3.150544 0.000000 16 C 3.631649 4.124952 3.254658 3.334198 1.498294 17 C 2.442373 3.692814 2.685292 3.859229 2.372091 18 C 2.936080 4.821903 4.063744 3.966027 2.279561 19 O 4.093294 5.631580 4.999623 3.540789 1.406946 20 H 4.396087 4.481597 3.380414 4.156491 2.228020 21 H 2.577012 3.761988 2.342765 4.889629 3.301915 22 O 3.101722 5.419419 4.751192 4.771636 3.406198 23 O 5.587020 6.282375 5.716959 3.387751 1.221550 16 17 18 19 20 16 C 0.000000 17 C 1.483575 0.000000 18 C 2.372084 1.498304 0.000000 19 O 2.386447 2.386457 1.406946 0.000000 20 H 1.100254 2.252882 3.301908 3.298068 0.000000 21 H 2.252878 1.100257 2.228016 3.298071 2.605131 22 O 3.582597 2.501058 1.221550 2.231677 4.485734 23 O 2.501045 3.582601 3.406201 2.231681 2.927119 21 22 23 21 H 0.000000 22 O 2.927098 0.000000 23 O 4.485755 4.435070 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): 1.2707397 0.8712111 0.6574735 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 469.9591332437 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.792355087513E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=1.16D-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=1.53D-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 0.000458850 -0.000038811 -0.000170762 2 6 0.036324016 0.012256552 -0.033575783 3 6 0.001911974 0.004088267 0.003297489 4 6 0.001910594 -0.004088934 0.003298768 5 6 0.036326232 -0.012257404 -0.033575958 6 6 0.000462259 0.000040309 -0.000172340 7 1 0.000649865 0.000603048 -0.000468830 8 1 -0.001215158 0.000143505 -0.000098741 9 1 0.001020768 -0.000418655 0.001353255 10 1 -0.003176031 0.000725659 0.000978939 11 1 0.000649883 -0.000603077 -0.000468550 12 1 0.001021182 0.000419046 0.001352767 13 1 -0.001214546 -0.000143502 -0.000098808 14 1 -0.003175689 -0.000725597 0.000978587 15 6 -0.004282580 -0.000136594 0.002162690 16 6 -0.033591097 -0.013297348 0.032358672 17 6 -0.033591785 0.013296983 0.032357887 18 6 -0.004283536 0.000137099 0.002160069 19 8 -0.002736663 0.000000724 -0.007049281 20 1 0.002201579 0.001989758 -0.000842227 21 1 0.002201466 -0.001990249 -0.000842578 22 8 0.001062436 -0.001691029 -0.001466905 23 8 0.001065983 0.001690250 -0.001468360 ------------------------------------------------------------------- Cartesian Forces: Max 0.036326232 RMS 0.012116886 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 = 0.003250090 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 1.55279 # 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 -2.485893 -0.761732 -0.527126 2 6 0 -1.293362 -1.327798 0.193181 3 6 0 -0.921164 -0.676694 1.440854 4 6 0 -0.921118 0.676736 1.440857 5 6 0 -1.293293 1.327865 0.193187 6 6 0 -2.485886 0.761849 -0.527070 7 1 0 -1.219041 -2.431754 0.171423 8 1 0 -2.467320 -1.139176 -1.585007 9 1 0 -3.435569 -1.140571 -0.065026 10 1 0 -0.522689 1.276352 2.270476 11 1 0 -1.218960 2.431821 0.171450 12 1 0 -3.435519 1.140657 -0.064856 13 1 0 -2.467401 1.139368 -1.584924 14 1 0 -0.522782 -1.276337 2.270476 15 6 0 1.376161 -1.139863 -0.253018 16 6 0 0.107718 -0.746607 -0.952463 17 6 0 0.107762 0.746681 -0.952416 18 6 0 1.376271 1.139794 -0.252986 19 8 0 2.067467 -0.000074 0.195497 20 1 0 -0.133671 -1.293823 -1.877811 21 1 0 -0.133571 1.293959 -1.877743 22 8 0 1.869571 2.216964 0.044558 23 8 0 1.869302 -2.217093 0.044571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503796 0.000000 3 C 2.515662 1.455732 0.000000 4 C 2.896665 2.390276 1.353430 0.000000 5 C 2.511486 2.655663 2.390273 1.455734 0.000000 6 C 1.523581 2.511474 2.896634 2.515647 1.503803 7 H 2.209493 1.106668 2.186417 3.370894 3.760415 8 H 1.123352 2.139091 3.429333 3.852808 3.259847 9 H 1.122025 2.165819 2.967337 3.448586 3.278596 10 H 3.979263 3.419165 2.159037 1.098432 2.216216 11 H 3.505982 3.760418 3.370895 2.186419 1.106669 12 H 2.175906 3.278520 3.448464 2.967256 2.165818 13 H 2.175652 3.259898 3.852825 3.429339 2.139098 14 H 3.456183 2.216212 1.098433 2.159036 3.419165 15 C 3.890190 2.713073 2.891614 3.383302 3.662617 16 C 2.628299 1.900870 2.606042 2.968567 2.752958 17 C 3.030383 2.752999 2.968573 2.606001 1.900825 18 C 4.313613 3.662652 3.383331 2.891630 2.713119 19 O 4.672835 3.613589 3.307664 3.307663 3.613604 20 H 2.764130 2.373825 3.466198 3.939128 3.536524 21 H 3.403447 3.536588 3.939145 3.466165 2.373785 22 O 5.307496 4.753060 4.255714 3.479928 3.288814 23 O 4.627379 3.288674 3.479819 4.255620 4.752980 6 7 8 9 10 6 C 0.000000 7 H 3.505979 0.000000 8 H 2.175654 2.512769 0.000000 9 H 2.175910 2.576055 1.802179 0.000000 10 H 3.456171 4.317520 4.947839 4.447578 0.000000 11 H 2.209489 4.863575 4.170799 4.210850 2.495157 12 H 1.122025 4.210786 2.906184 2.281228 3.735876 13 H 1.123351 4.170860 2.278544 2.906125 4.320275 14 H 3.979227 2.495153 4.320277 3.735951 2.552690 15 C 4.313586 2.929881 4.067744 4.815401 3.976399 16 C 3.030376 2.421390 2.680493 3.673912 3.857086 17 C 2.628338 3.622964 3.253870 4.111492 3.326417 18 C 3.890273 4.435281 4.662743 5.328151 3.161101 19 O 4.672863 4.088371 5.003203 5.626011 3.555799 20 H 3.403410 2.583075 2.357026 3.769908 4.895448 21 H 2.764208 4.388424 3.384114 4.485094 4.166467 22 O 4.627540 5.582669 5.720820 6.279296 3.400348 23 O 5.307404 3.098392 4.756441 5.414108 4.783349 11 12 13 14 15 11 H 0.000000 12 H 2.576060 0.000000 13 H 2.512745 1.802183 0.000000 14 H 4.317524 4.447435 4.947857 0.000000 15 C 4.435284 5.328080 4.662814 3.161112 0.000000 16 C 3.622935 4.111464 3.253943 3.326482 1.500941 17 C 2.421355 3.673938 2.680621 3.857100 2.378453 18 C 2.929966 4.815467 4.067907 3.976425 2.279657 19 O 4.088433 5.626002 5.003324 3.555808 1.406480 20 H 4.388364 4.485053 3.384153 4.166533 2.223341 21 H 2.583019 3.770003 2.357202 4.895471 3.292797 22 O 3.098594 5.414277 4.756653 4.783432 3.405920 23 O 5.582639 6.279139 5.720846 3.400256 1.221545 16 17 18 19 20 16 C 0.000000 17 C 1.493288 0.000000 18 C 2.378446 1.500952 0.000000 19 O 2.390762 2.390772 1.406481 0.000000 20 H 1.101808 2.253508 3.292790 3.288981 0.000000 21 H 2.253503 1.101810 2.223337 3.288984 2.587782 22 O 3.589002 2.501932 1.221545 2.230964 4.475947 23 O 2.501917 3.589006 3.405923 2.230968 2.925728 21 22 23 21 H 0.000000 22 O 2.925707 0.000000 23 O 4.475968 4.434057 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): 1.2735180 0.8738055 0.6587116 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 470.2731860665 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.872281462860E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.001193745 -0.000008008 -0.000270493 2 6 0.039226828 0.013503397 -0.035302334 3 6 0.001729167 0.003385697 0.002357690 4 6 0.001727915 -0.003386313 0.002358947 5 6 0.039229023 -0.013504277 -0.035302340 6 6 0.001197448 0.000009502 -0.000272022 7 1 0.000804278 0.000705908 -0.000615169 8 1 -0.001367022 0.000122932 -0.000086242 9 1 0.001232380 -0.000463896 0.001570072 10 1 -0.003441774 0.000781873 0.000946110 11 1 0.000804310 -0.000705947 -0.000614906 12 1 0.001232850 0.000464294 0.001569590 13 1 -0.001366373 -0.000122909 -0.000086281 14 1 -0.003441468 -0.000781788 0.000945780 15 6 -0.005193763 -0.000126059 0.002973781 16 6 -0.035799273 -0.013027342 0.034835206 17 6 -0.035799840 0.013026870 0.034834251 18 6 -0.005195082 0.000126631 0.002971459 19 8 -0.002969175 0.000000771 -0.008104056 20 1 0.001959771 0.002090363 -0.000519503 21 1 0.001959620 -0.002090830 -0.000519831 22 8 0.001136341 -0.001964597 -0.001834237 23 8 0.001140095 0.001963727 -0.001835470 ------------------------------------------------------------------- Cartesian Forces: Max 0.039229023 RMS 0.012926519 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 = 0.002482465 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 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 -2.485338 -0.761728 -0.527236 2 6 0 -1.279227 -1.322892 0.180594 3 6 0 -0.920598 -0.675580 1.441511 4 6 0 -0.920553 0.675622 1.441514 5 6 0 -1.279158 1.322958 0.180600 6 6 0 -2.485331 0.761845 -0.527181 7 1 0 -1.215374 -2.428708 0.168568 8 1 0 -2.473283 -1.138730 -1.585358 9 1 0 -3.430059 -1.142588 -0.058049 10 1 0 -0.537414 1.279799 2.274452 11 1 0 -1.215292 2.428775 0.168595 12 1 0 -3.430008 1.142675 -0.057881 13 1 0 -2.473361 1.138922 -1.585275 14 1 0 -0.537505 -1.279784 2.274451 15 6 0 1.374192 -1.139904 -0.251838 16 6 0 0.094901 -0.751087 -0.939882 17 6 0 0.094945 0.751159 -0.939835 18 6 0 1.374301 1.139836 -0.251808 19 8 0 2.066659 -0.000074 0.193242 20 1 0 -0.126165 -1.285221 -1.879747 21 1 0 -0.126066 1.285356 -1.879681 22 8 0 1.869875 2.216415 0.044028 23 8 0 1.869607 -2.216544 0.044042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506862 0.000000 3 C 2.516306 1.462033 0.000000 4 C 2.896637 2.390110 1.351202 0.000000 5 C 2.510342 2.645851 2.390108 1.462035 0.000000 6 C 1.523572 2.510330 2.896606 2.516292 1.506870 7 H 2.208116 1.107723 2.186489 3.368112 3.752228 8 H 1.123343 2.139689 3.433260 3.855489 3.256448 9 H 1.121467 2.171529 2.960435 3.442703 3.280587 10 H 3.976393 3.421773 2.159660 1.098004 2.221770 11 H 3.503784 3.752232 3.368112 2.186490 1.107724 12 H 2.177027 3.280511 3.442582 2.960353 2.171528 13 H 2.175330 3.256498 3.855506 3.433266 2.139697 14 H 3.451360 2.221767 1.098004 2.159658 3.421773 15 C 3.887780 2.694645 2.889479 3.380744 3.645951 16 C 2.613049 1.862969 2.589975 2.955958 2.728585 17 C 3.019425 2.728626 2.955964 2.589935 1.862924 18 C 4.311452 3.645986 3.380773 2.889496 2.694690 19 O 4.671176 3.597911 3.307294 3.307292 3.597925 20 H 2.769302 2.361350 3.468939 3.937858 3.518099 21 H 3.403796 3.518163 3.937876 3.468907 2.361311 22 O 5.306935 4.739429 4.254801 3.480444 3.276175 23 O 4.626921 3.276037 3.480335 4.254708 4.739351 6 7 8 9 10 6 C 0.000000 7 H 3.503781 0.000000 8 H 2.175332 2.514485 0.000000 9 H 2.177030 2.571049 1.802251 0.000000 10 H 3.451348 4.318264 4.949243 4.435755 0.000000 11 H 2.208112 4.857483 4.169650 4.208467 2.492850 12 H 1.121468 4.208404 2.907459 2.285264 3.718290 13 H 1.123341 4.169711 2.277652 2.907402 4.320328 14 H 3.976357 2.492846 4.320331 3.718367 2.559583 15 C 4.311424 2.922945 4.072019 4.808159 3.986395 16 C 3.019417 2.399978 2.676280 3.654620 3.854382 17 C 2.613086 3.613454 3.253333 4.097497 3.318280 18 C 3.887861 4.429180 4.666275 5.322488 3.171156 19 O 4.671204 4.082967 5.007098 5.619822 3.570813 20 H 3.403759 2.586413 2.370040 3.775533 4.899574 21 H 2.769378 4.379063 3.387071 4.486606 4.174453 22 O 4.627080 5.577763 5.724938 6.275558 3.412781 23 O 5.306842 3.094774 4.762071 5.408352 4.795091 11 12 13 14 15 11 H 0.000000 12 H 2.571052 0.000000 13 H 2.514461 1.802255 0.000000 14 H 4.318268 4.435612 4.949259 0.000000 15 C 4.429183 5.322417 4.666344 3.171166 0.000000 16 C 3.613426 4.097468 3.253403 3.318342 1.503718 17 C 2.399944 3.654644 2.676405 3.854395 2.384520 18 C 2.923029 4.808222 4.072178 3.986420 2.279740 19 O 4.083029 5.619813 5.007216 3.570821 1.405995 20 H 4.379004 4.486564 3.387110 4.174517 2.218619 21 H 2.586359 3.775625 2.370213 4.899596 3.283677 22 O 3.094975 5.408517 4.762280 4.795171 3.405601 23 O 5.577733 6.275402 5.724962 3.412687 1.221530 16 17 18 19 20 16 C 0.000000 17 C 1.502246 0.000000 18 C 2.384512 1.503730 0.000000 19 O 2.394957 2.394968 1.405995 0.000000 20 H 1.103411 2.253701 3.283669 3.279842 0.000000 21 H 2.253696 1.103413 2.218614 3.279845 2.570577 22 O 3.595091 2.503066 1.221529 2.230204 4.466155 23 O 2.503049 3.595094 3.405604 2.230209 2.924282 21 22 23 21 H 0.000000 22 O 2.924261 0.000000 23 O 4.466175 4.432959 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): 1.2764871 0.8765287 0.6600010 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 470.6152511939 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.956633636371E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 0.001977709 0.000022099 -0.000359220 2 6 0.041407397 0.014470933 -0.036424263 3 6 0.001508637 0.002770960 0.001383904 4 6 0.001507507 -0.002771522 0.001385168 5 6 0.041409313 -0.014471704 -0.036423875 6 6 0.001981640 -0.000020609 -0.000360717 7 1 0.000952310 0.000793355 -0.000753022 8 1 -0.001495242 0.000093752 -0.000065924 9 1 0.001436344 -0.000497424 0.001767584 10 1 -0.003650725 0.000822764 0.000880686 11 1 0.000952361 -0.000793394 -0.000752776 12 1 0.001436855 0.000497823 0.001767099 13 1 -0.001494554 -0.000093711 -0.000065938 14 1 -0.003650457 -0.000822666 0.000880376 15 6 -0.006079036 -0.000108971 0.003768723 16 6 -0.037312786 -0.012602159 0.036736351 17 6 -0.037313036 0.012601464 0.036735052 18 6 -0.006080648 0.000109611 0.003766619 19 8 -0.003188320 0.000000801 -0.009077581 20 1 0.001674814 0.002147826 -0.000191980 21 1 0.001674639 -0.002148276 -0.000192295 22 8 0.001170653 -0.002213893 -0.002201458 23 8 0.001174625 0.002212940 -0.002202512 ------------------------------------------------------------------- Cartesian Forces: Max 0.041409313 RMS 0.013521721 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 = 0.000003711 at pt 19 Maximum DWI gradient std dev = 0.001958078 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 2.07039 # 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 -2.484536 -0.761713 -0.527369 2 6 0 -1.264979 -1.317884 0.168175 3 6 0 -0.920132 -0.674705 1.441816 4 6 0 -0.920087 0.674747 1.441819 5 6 0 -1.264909 1.317949 0.168181 6 6 0 -2.484527 0.761831 -0.527314 7 1 0 -1.211267 -2.425445 0.165289 8 1 0 -2.479503 -1.138431 -1.585605 9 1 0 -3.423955 -1.144648 -0.050566 10 1 0 -0.552359 1.283261 2.277973 11 1 0 -1.211186 2.425511 0.165317 12 1 0 -3.423901 1.144737 -0.050400 13 1 0 -2.479578 1.138624 -1.585522 14 1 0 -0.552450 -1.283245 2.277971 15 6 0 1.372002 -1.139939 -0.250438 16 6 0 0.082141 -0.755246 -0.927209 17 6 0 0.082185 0.755319 -0.927163 18 6 0 1.372110 1.139871 -0.250408 19 8 0 2.065826 -0.000074 0.190831 20 1 0 -0.120085 -1.276722 -1.880260 21 1 0 -0.119987 1.276855 -1.880195 22 8 0 1.870171 2.215826 0.043426 23 8 0 1.869905 -2.215955 0.043439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510108 0.000000 3 C 2.516469 1.467910 0.000000 4 C 2.896311 2.389916 1.349452 0.000000 5 C 2.509238 2.635833 2.389914 1.467912 0.000000 6 C 1.523544 2.509226 2.896280 2.516454 1.510116 7 H 2.206579 1.108867 2.186177 3.365339 3.743779 8 H 1.123301 2.140798 3.436852 3.858068 3.253430 9 H 1.120932 2.176932 2.952486 3.436097 3.282334 10 H 3.973055 3.424183 2.160567 1.097573 2.227140 11 H 3.501376 3.743783 3.365339 2.186178 1.108868 12 H 2.178178 3.282258 3.435977 2.952405 2.176931 13 H 2.175084 3.253480 3.858083 3.436857 2.140806 14 H 3.445996 2.227137 1.097573 2.160565 3.424182 15 C 3.884923 2.675924 2.886874 3.377942 3.629015 16 C 2.597642 1.825146 2.573580 2.943065 2.704175 17 C 3.008202 2.704215 2.943071 2.573541 1.825101 18 C 4.308880 3.629050 3.377970 2.886891 2.675967 19 O 4.669229 3.582094 3.306968 3.306967 3.582107 20 H 2.772395 2.347032 3.469680 3.935027 3.498435 21 H 3.402498 3.498499 3.935044 3.469650 2.346993 22 O 5.306130 4.725656 4.253993 3.480800 3.263506 23 O 4.626207 3.263370 3.480691 4.253902 4.725579 6 7 8 9 10 6 C 0.000000 7 H 3.501373 0.000000 8 H 2.175086 2.516039 0.000000 9 H 2.178181 2.565739 1.802324 0.000000 10 H 3.445983 4.318807 4.950324 4.422996 0.000000 11 H 2.206574 4.850956 4.168458 4.205828 2.490403 12 H 1.120932 4.205766 2.908882 2.289384 3.699495 13 H 1.123299 4.168517 2.277054 2.908826 4.319917 14 H 3.973019 2.490399 4.319922 3.699572 2.566506 15 C 4.308851 2.915242 4.076366 4.800122 3.995989 16 C 3.008193 2.378239 2.672515 3.634948 3.851142 17 C 2.597678 3.603294 3.253011 4.083052 3.309723 18 C 3.885002 4.422456 4.669939 5.316127 3.180701 19 O 4.669255 4.077060 5.011147 5.613022 3.585806 20 H 3.402461 2.587375 2.381764 3.778991 4.902170 21 H 2.772469 4.368286 3.389352 4.486359 4.180592 22 O 4.626364 5.572388 5.729262 6.271314 3.425133 23 O 5.306038 3.090688 4.767828 5.401989 4.806768 11 12 13 14 15 11 H 0.000000 12 H 2.565741 0.000000 13 H 2.516016 1.802328 0.000000 14 H 4.318810 4.422854 4.950338 0.000000 15 C 4.422459 5.316055 4.670006 3.180708 0.000000 16 C 3.603266 4.083021 3.253079 3.309783 1.506568 17 C 2.378206 3.634969 2.672637 3.851154 2.390310 18 C 2.915325 4.800183 4.076522 3.996014 2.279809 19 O 4.077122 5.613011 5.011263 3.585813 1.405491 20 H 4.368228 4.486318 3.389391 4.180654 2.213899 21 H 2.587324 3.779081 2.381934 4.902192 3.274604 22 O 3.090888 5.402151 4.768034 4.806847 3.405243 23 O 5.572359 6.271159 5.729285 3.425038 1.221508 16 17 18 19 20 16 C 0.000000 17 C 1.510565 0.000000 18 C 2.390303 1.506580 0.000000 19 O 2.399021 2.399033 1.405491 0.000000 20 H 1.105051 2.253552 3.274596 3.270696 0.000000 21 H 2.253547 1.105054 2.213893 3.270699 2.553577 22 O 3.600896 2.504399 1.221508 2.229399 4.456408 23 O 2.504381 3.600899 3.405248 2.229404 2.922812 21 22 23 21 H 0.000000 22 O 2.922792 0.000000 23 O 4.456429 4.431781 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): 1.2796239 0.8793713 0.6613381 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 470.9832077436 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.104404159741 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.002770903 0.000050527 -0.000431756 2 6 0.042784263 0.015103524 -0.036908970 3 6 0.001259578 0.002251143 0.000436337 4 6 0.001258559 -0.002251659 0.000437639 5 6 0.042785594 -0.015104018 -0.036907931 6 6 0.002774991 -0.000049031 -0.000433229 7 1 0.001087091 0.000860403 -0.000875778 8 1 -0.001598852 0.000058449 -0.000038505 9 1 0.001627393 -0.000519368 0.001942486 10 1 -0.003809828 0.000850755 0.000792107 11 1 0.001087160 -0.000860433 -0.000875543 12 1 0.001627927 0.000519763 0.001941984 13 1 -0.001598122 -0.000058393 -0.000038500 14 1 -0.003809594 -0.000850647 0.000791806 15 6 -0.006904265 -0.000089512 0.004521062 16 6 -0.038066228 -0.012048938 0.037989810 17 6 -0.038065922 0.012047869 0.037987949 18 6 -0.006906090 0.000090200 0.004519117 19 8 -0.003400500 0.000000826 -0.009961599 20 1 0.001377445 0.002170590 0.000115011 21 1 0.001377253 -0.002171027 0.000114693 22 8 0.001168524 -0.002434492 -0.002558646 23 8 0.001172720 0.002433469 -0.002559544 ------------------------------------------------------------------- Cartesian Forces: Max 0.042785594 RMS 0.013878111 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 = 0.001619256 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.32920 # 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 -2.483485 -0.761690 -0.527520 2 6 0 -1.250657 -1.312810 0.155918 3 6 0 -0.919762 -0.674009 1.441808 4 6 0 -0.919717 0.674051 1.441812 5 6 0 -1.250586 1.312876 0.155925 6 6 0 -2.483475 0.761808 -0.527466 7 1 0 -1.206733 -2.422011 0.161618 8 1 0 -2.485978 -1.138287 -1.585730 9 1 0 -3.417238 -1.146738 -0.042563 10 1 0 -0.567593 1.286751 2.281052 11 1 0 -1.206652 2.422078 0.161648 12 1 0 -3.417182 1.146828 -0.042399 13 1 0 -2.486050 1.138479 -1.585647 14 1 0 -0.567682 -1.286735 2.281049 15 6 0 1.369589 -1.139967 -0.248822 16 6 0 0.069481 -0.759131 -0.914456 17 6 0 0.069525 0.759203 -0.914410 18 6 0 1.369697 1.139899 -0.248792 19 8 0 2.064956 -0.000073 0.188252 20 1 0 -0.115261 -1.268305 -1.879566 21 1 0 -0.115164 1.268437 -1.879502 22 8 0 1.870458 2.215195 0.042747 23 8 0 1.870193 -2.215325 0.042759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513502 0.000000 3 C 2.516182 1.473455 0.000000 4 C 2.895685 2.389699 1.348060 0.000000 5 C 2.508179 2.625686 2.389697 1.473457 0.000000 6 C 1.523498 2.508166 2.895654 2.516167 1.513511 7 H 2.204920 1.110085 2.185577 3.362570 3.735149 8 H 1.123227 2.142386 3.440141 3.860538 3.250808 9 H 1.120419 2.181983 2.943504 3.428739 3.283820 10 H 3.969236 3.426440 2.161698 1.097141 2.232337 11 H 3.498805 3.735151 3.362569 2.185578 1.110086 12 H 2.179352 3.283745 3.428619 2.943422 2.181981 13 H 2.174921 3.250857 3.860552 3.440146 2.142396 14 H 3.440063 2.232334 1.097141 2.161696 3.426439 15 C 3.881616 2.656948 2.883829 3.374881 3.611865 16 C 2.582124 1.787463 2.556917 2.929935 2.679833 17 C 2.996775 2.679874 2.929941 2.556880 1.787418 18 C 4.305896 3.611900 3.374909 2.883847 2.656991 19 O 4.666980 3.566176 3.306680 3.306679 3.566188 20 H 2.773657 2.331158 3.468708 3.930833 3.477741 21 H 3.399738 3.477803 3.930849 3.468678 2.331121 22 O 5.305080 4.711793 4.253258 3.481033 3.250832 23 O 4.625234 3.250698 3.480925 4.253168 4.711716 6 7 8 9 10 6 C 0.000000 7 H 3.498801 0.000000 8 H 2.174922 2.517467 0.000000 9 H 2.179355 2.560145 1.802409 0.000000 10 H 3.440050 4.319192 4.951062 4.409255 0.000000 11 H 2.204915 4.844089 4.167277 4.202956 2.487818 12 H 1.120419 4.202894 2.910457 2.293566 3.679424 13 H 1.123225 4.167335 2.276766 2.910401 4.319007 14 H 3.969200 2.487815 4.319013 3.679502 2.573487 15 C 4.305867 2.906808 4.080775 4.791273 4.005233 16 C 2.996765 2.356232 2.669221 3.614919 3.847436 17 C 2.582159 3.592603 3.252958 4.068199 3.300789 18 C 3.881694 4.415159 4.673731 5.309047 3.189791 19 O 4.667005 4.070681 5.015331 5.605583 3.600839 20 H 3.399702 2.586268 2.392393 3.780530 4.903433 21 H 2.773729 4.356272 3.391074 4.484541 4.185121 22 O 4.625388 5.566590 5.733787 6.266546 3.437458 23 O 5.304989 3.086150 4.773701 5.395005 4.818433 11 12 13 14 15 11 H 0.000000 12 H 2.560145 0.000000 13 H 2.517444 1.802413 0.000000 14 H 4.319194 4.409114 4.951075 0.000000 15 C 4.415162 5.308975 4.673796 3.189797 0.000000 16 C 3.592576 4.068167 3.253024 3.300847 1.509432 17 C 2.356200 3.614939 2.669339 3.847448 2.395834 18 C 2.906891 4.791331 4.080927 4.005257 2.279865 19 O 4.070742 5.605570 5.015444 3.600844 1.404965 20 H 4.356215 4.484499 3.391112 4.185181 2.209202 21 H 2.586218 3.780617 2.392560 4.903454 3.265580 22 O 3.086348 5.395165 4.773903 4.818511 3.404849 23 O 5.566562 6.266391 5.733809 3.437362 1.221483 16 17 18 19 20 16 C 0.000000 17 C 1.518335 0.000000 18 C 2.395826 1.509445 0.000000 19 O 2.402926 2.402938 1.404966 0.000000 20 H 1.106718 2.253101 3.265573 3.261538 0.000000 21 H 2.253096 1.106721 2.209196 3.261541 2.536742 22 O 3.606435 2.505878 1.221483 2.228546 4.446700 23 O 2.505858 3.606438 3.404853 2.228551 2.921336 21 22 23 21 H 0.000000 22 O 2.921316 0.000000 23 O 4.446721 4.430520 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): 1.2829070 0.8823264 0.6627204 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 471.3753465149 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.113288428337 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=9.71D-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 0.003539745 0.000076388 -0.000482848 2 6 0.043184453 0.015316352 -0.036629414 3 6 0.000980119 0.001812948 -0.000447021 4 6 0.000979184 -0.001813418 -0.000445635 5 6 0.043184867 -0.015316386 -0.036627465 6 6 0.003543911 -0.000074875 -0.000484297 7 1 0.001202745 0.000901066 -0.000978405 8 1 -0.001676074 0.000018796 -0.000004376 9 1 0.001799432 -0.000528921 0.002090888 10 1 -0.003921351 0.000866329 0.000687449 11 1 0.001202827 -0.000901075 -0.000978174 12 1 0.001799967 0.000529307 0.002090359 13 1 -0.001675297 -0.000018727 -0.000004356 14 1 -0.003921148 -0.000866219 0.000687152 15 6 -0.007634572 -0.000071883 0.005210460 16 6 -0.037899302 -0.011332108 0.038439416 17 6 -0.037898178 0.011330514 0.038436761 18 6 -0.007636539 0.000072582 0.005208623 19 8 -0.003602324 0.000000841 -0.010743570 20 1 0.001087741 0.002162343 0.000384166 21 1 0.001087545 -0.002162776 0.000383830 22 8 0.001133912 -0.002620555 -0.002896387 23 8 0.001138338 0.002619478 -0.002897157 ------------------------------------------------------------------- Cartesian Forces: Max 0.043184867 RMS 0.013939093 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= -0.0026766708 Current lowest Hessian eigenvalue = 0.0002588550 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005288 at pt 28 Maximum DWI gradient std dev = 0.001435536 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 2.58801 # 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 -2.482179 -0.761659 -0.527685 2 6 0 -1.236296 -1.307714 0.143825 3 6 0 -0.919490 -0.673448 1.441518 4 6 0 -0.919445 0.673489 1.441522 5 6 0 -1.236225 1.307779 0.143833 6 6 0 -2.482168 0.761777 -0.527631 7 1 0 -1.201760 -2.418452 0.157566 8 1 0 -2.492745 -1.138307 -1.585712 9 1 0 -3.409853 -1.148853 -0.033977 10 1 0 -0.583268 1.290302 2.283716 11 1 0 -1.201678 2.418519 0.157596 12 1 0 -3.409795 1.148945 -0.033815 13 1 0 -2.492813 1.138501 -1.585629 14 1 0 -0.583357 -1.290285 2.283712 15 6 0 1.366937 -1.139990 -0.246978 16 6 0 0.056970 -0.762769 -0.901631 17 6 0 0.057015 0.762841 -0.901587 18 6 0 1.367045 1.139922 -0.246949 19 8 0 2.064032 -0.000073 0.185476 20 1 0 -0.111514 -1.259910 -1.877855 21 1 0 -0.111417 1.260040 -1.877793 22 8 0 1.870735 2.214520 0.041982 23 8 0 1.870471 -2.214650 0.041994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517013 0.000000 3 C 2.515460 1.478738 0.000000 4 C 2.894748 2.389472 1.346937 0.000000 5 C 2.507172 2.615493 2.389471 1.478740 0.000000 6 C 1.523436 2.507158 2.894716 2.515445 1.517022 7 H 2.203181 1.111360 2.184777 3.359814 3.726416 8 H 1.123119 2.144449 3.443159 3.862904 3.248616 9 H 1.119931 2.186596 2.933429 3.420550 3.285014 10 H 3.964894 3.428595 2.163020 1.096705 2.237355 11 H 3.496116 3.726419 3.359813 2.184777 1.111362 12 H 2.180547 3.284940 3.420431 2.933347 2.186594 13 H 2.174848 3.248663 3.862917 3.443163 2.144460 14 H 3.433500 2.237353 1.096706 2.163018 3.428594 15 C 3.877838 2.637741 2.880352 3.371540 3.594546 16 C 2.566538 1.749994 2.540039 2.916606 2.655658 17 C 2.985198 2.655698 2.916612 2.540004 1.749951 18 C 4.302481 3.594580 3.371568 2.880370 2.637783 19 O 4.664402 3.550186 3.306429 3.306429 3.550199 20 H 2.773314 2.314003 3.466266 3.925437 3.456187 21 H 3.395669 3.456248 3.925453 3.466238 2.313967 22 O 5.303775 4.697887 4.252578 3.481178 3.238172 23 O 4.623990 3.238040 3.481070 4.252489 4.697812 6 7 8 9 10 6 C 0.000000 7 H 3.496112 0.000000 8 H 2.174849 2.518815 0.000000 9 H 2.180551 2.554261 1.802520 0.000000 10 H 3.433487 4.319480 4.951436 4.394401 0.000000 11 H 2.203176 4.836971 4.166172 4.199867 2.485094 12 H 1.119931 4.199806 2.912196 2.297798 3.657894 13 H 1.123118 4.166229 2.276808 2.912142 4.317550 14 H 3.964857 2.485091 4.317557 3.657973 2.580587 15 C 4.302452 2.897641 4.085261 4.781545 4.014228 16 C 2.985186 2.334006 2.666466 3.594544 3.843363 17 C 2.566572 3.581472 3.253254 4.052961 3.291555 18 C 3.877913 4.407314 4.677669 5.301188 3.198530 19 O 4.664426 4.063832 5.019651 5.597434 3.616058 20 H 3.395633 2.583369 2.402165 3.780378 4.903551 21 H 2.773384 4.343137 3.392360 4.481306 4.188283 22 O 4.624142 5.560397 5.738536 6.261203 3.449882 23 O 5.303683 3.081151 4.779706 5.387348 4.830201 11 12 13 14 15 11 H 0.000000 12 H 2.554259 0.000000 13 H 2.518792 1.802523 0.000000 14 H 4.319481 4.394261 4.951447 0.000000 15 C 4.407317 5.301116 4.677732 3.198534 0.000000 16 C 3.581445 4.052927 3.253318 3.291611 1.512244 17 C 2.333976 3.594562 2.666582 3.843375 2.401078 18 C 2.897723 4.781601 4.085410 4.014251 2.279912 19 O 4.063893 5.597421 5.019761 3.616062 1.404410 20 H 4.343082 4.481264 3.392397 4.188341 2.204532 21 H 2.583321 3.780462 2.402328 4.903571 3.256568 22 O 3.081348 5.387504 4.779905 4.830277 3.404416 23 O 5.560370 6.261049 5.738556 3.449785 1.221452 16 17 18 19 20 16 C 0.000000 17 C 1.525610 0.000000 18 C 2.401070 1.512257 0.000000 19 O 2.406617 2.406629 1.404412 0.000000 20 H 1.108400 2.252337 3.256561 3.252311 0.000000 21 H 2.252333 1.108402 2.204525 3.252314 2.519951 22 O 3.611703 2.507444 1.221452 2.227639 4.436976 23 O 2.507423 3.611706 3.404421 2.227645 2.919865 21 22 23 21 H 0.000000 22 O 2.919845 0.000000 23 O 4.436996 4.429170 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): 1.2863203 0.8853916 0.6641477 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 471.7907746599 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.122111906119 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 0.004251342 0.000098075 -0.000505126 2 6 0.042368284 0.015000605 -0.035398229 3 6 0.000660306 0.001438487 -0.001236322 4 6 0.000659420 -0.001438908 -0.001234809 5 6 0.042367493 -0.015000005 -0.035395144 6 6 0.004255496 -0.000096530 -0.000506545 7 1 0.001293149 0.000907848 -0.001055940 8 1 -0.001723588 -0.000023984 0.000036406 9 1 0.001944300 -0.000523808 0.002207047 10 1 -0.003982777 0.000867801 0.000572328 11 1 0.001293236 -0.000907821 -0.001055704 12 1 0.001944814 0.000524178 0.002206480 13 1 -0.001722765 0.000024064 0.000036435 14 1 -0.003982605 -0.000867698 0.000572026 15 6 -0.008229176 -0.000060400 0.005816827 16 6 -0.036586482 -0.010380359 0.037868825 17 6 -0.036584321 0.010378101 0.037865198 18 6 -0.008231215 0.000061078 0.005815038 19 8 -0.003779914 0.000000837 -0.011402624 20 1 0.000819191 0.002121912 0.000601556 21 1 0.000818999 -0.002122351 0.000601189 22 8 0.001071076 -0.002763152 -0.003204126 23 8 0.001075736 0.002762028 -0.003204786 ------------------------------------------------------------------- Cartesian Forces: Max 0.042368284 RMS 0.013626753 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 = 0.001400455 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 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 -2.480593 -0.761619 -0.527857 2 6 0 -1.221931 -1.302644 0.131904 3 6 0 -0.919329 -0.672989 1.440962 4 6 0 -0.919284 0.673031 1.440967 5 6 0 -1.221861 1.302710 0.131913 6 6 0 -2.480580 0.761738 -0.527803 7 1 0 -1.196297 -2.414817 0.153108 8 1 0 -2.499885 -1.138512 -1.585518 9 1 0 -3.401688 -1.150991 -0.024673 10 1 0 -0.599652 1.293960 2.286001 11 1 0 -1.196214 2.414884 0.153139 12 1 0 -3.401628 1.151084 -0.024514 13 1 0 -2.499950 1.138706 -1.585435 14 1 0 -0.599740 -1.293943 2.285995 15 6 0 1.364013 -1.140012 -0.244874 16 6 0 0.044680 -0.766162 -0.888742 17 6 0 0.044726 0.766233 -0.888699 18 6 0 1.364120 1.139944 -0.244845 19 8 0 2.063035 -0.000073 0.182447 20 1 0 -0.108671 -1.251437 -1.875287 21 1 0 -0.108576 1.251565 -1.875227 22 8 0 1.871003 2.213790 0.041114 23 8 0 1.870740 -2.213921 0.041127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520599 0.000000 3 C 2.514289 1.483801 0.000000 4 C 2.893470 2.389253 1.346020 0.000000 5 C 2.506224 2.605354 2.389252 1.483803 0.000000 6 C 1.523358 2.506209 2.893438 2.514273 1.520608 7 H 2.201406 1.112670 2.183859 3.357100 3.717675 8 H 1.122973 2.147009 3.445933 3.865178 3.246919 9 H 1.119473 2.190629 2.922102 3.411376 3.285850 10 H 3.959942 3.430702 2.164526 1.096267 2.242168 11 H 3.493359 3.717677 3.357099 2.183860 1.112672 12 H 2.181764 3.285777 3.411257 2.922020 2.190627 13 H 2.174876 3.246964 3.865189 3.445935 2.147020 14 H 3.426184 2.242166 1.096267 2.164525 3.430701 15 C 3.873532 2.618304 2.876422 3.367882 3.577094 16 C 2.550934 1.712844 2.522997 2.903110 2.631748 17 C 2.973512 2.631787 2.903116 2.522964 1.712804 18 C 4.298587 3.577126 3.367909 2.876440 2.618346 19 O 4.661441 3.534154 3.306231 3.306231 3.534167 20 H 2.771552 2.295819 3.462553 3.918955 3.433906 21 H 3.390396 3.433965 3.918972 3.462527 2.295785 22 O 5.302186 4.683993 4.251943 3.481269 3.225542 23 O 4.622447 3.225411 3.481162 4.251855 4.683920 6 7 8 9 10 6 C 0.000000 7 H 3.493355 0.000000 8 H 2.174876 2.520142 0.000000 9 H 2.181768 2.548061 1.802676 0.000000 10 H 3.426171 4.319750 4.951411 4.378174 0.000000 11 H 2.201401 4.829700 4.165226 4.196569 2.482228 12 H 1.119474 4.196509 2.914126 2.302075 3.634552 13 H 1.122972 4.165281 2.277219 2.914073 4.315467 14 H 3.959905 2.482226 4.315476 3.634631 2.587903 15 C 4.298557 2.887681 4.089870 4.770798 4.023124 16 C 2.973499 2.311609 2.664386 3.573816 3.839044 17 C 2.550967 3.569955 3.254021 4.037333 3.282140 18 C 3.873605 4.398912 4.681805 5.292427 3.207071 19 O 4.661463 4.056487 5.024140 5.588444 3.631715 20 H 3.390359 2.578908 2.411352 3.778732 4.902696 21 H 2.771621 4.328930 3.393341 4.476763 4.190319 22 O 4.622596 5.553816 5.743564 6.255186 3.462620 23 O 5.302095 3.075648 4.785900 5.378907 4.842264 11 12 13 14 15 11 H 0.000000 12 H 2.548058 0.000000 13 H 2.520119 1.802680 0.000000 14 H 4.319751 4.378035 4.951420 0.000000 15 C 4.398916 5.292355 4.681866 3.207073 0.000000 16 C 3.569928 4.037297 3.254082 3.282193 1.514916 17 C 2.311581 3.573833 2.664498 3.839056 2.405992 18 C 2.887762 4.770852 4.090014 4.023146 2.279956 19 O 4.056547 5.588429 5.024247 3.631719 1.403814 20 H 4.328876 4.476722 3.393378 4.190373 2.199878 21 H 2.578863 3.778813 2.411511 4.902716 3.247493 22 O 3.075843 5.379061 4.786094 4.842339 3.403941 23 O 5.553790 6.255032 5.743582 3.462523 1.221412 16 17 18 19 20 16 C 0.000000 17 C 1.532395 0.000000 18 C 2.405986 1.514929 0.000000 19 O 2.409999 2.410010 1.403816 0.000000 20 H 1.110081 2.251195 3.247485 3.242914 0.000000 21 H 2.251192 1.110083 2.199872 3.242917 2.503003 22 O 3.616657 2.509036 1.221413 2.226666 4.427133 23 O 2.509014 3.616658 3.403947 2.226672 2.918405 21 22 23 21 H 0.000000 22 O 2.918385 0.000000 23 O 4.427154 4.427711 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): 1.2898541 0.8885722 0.6656230 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 472.2297138499 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.130618315851 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.004868013 0.000112484 -0.000487152 2 6 0.040060070 0.014033782 -0.033000292 3 6 0.000282946 0.001111033 -0.001900569 4 6 0.000282093 -0.001111403 -0.001898889 5 6 0.040057932 -0.014032430 -0.032995984 6 6 0.004872049 -0.000110887 -0.000488532 7 1 0.001350685 0.000871593 -0.001102178 8 1 -0.001735747 -0.000068925 0.000083992 9 1 0.002050276 -0.000499860 0.002281883 10 1 -0.003986209 0.000850916 0.000451727 11 1 0.001350769 -0.000871519 -0.001101929 12 1 0.002050741 0.000500211 0.002281267 13 1 -0.001734875 0.000069014 0.000084021 14 1 -0.003986066 -0.000850828 0.000451411 15 6 -0.008635043 -0.000059749 0.006314535 16 6 -0.033872713 -0.009109075 0.036026244 17 6 -0.033869467 0.009106089 0.036021604 18 6 -0.008637085 0.000060360 0.006312733 19 8 -0.003906390 0.000000813 -0.011904470 20 1 0.000582062 0.002043350 0.000753822 21 1 0.000581887 -0.002043809 0.000753412 22 8 0.000984590 -0.002848047 -0.003468042 23 8 0.000989482 0.002846885 -0.003468614 ------------------------------------------------------------------- Cartesian Forces: Max 0.040060070 RMS 0.012853433 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 = 0.001534523 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 3.10564 # 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 -2.478674 -0.761574 -0.528024 2 6 0 -1.207606 -1.297671 0.120183 3 6 0 -0.919312 -0.672612 1.440140 4 6 0 -0.919268 0.672653 1.440146 5 6 0 -1.207538 1.297738 0.120194 6 6 0 -2.478659 0.761693 -0.527972 7 1 0 -1.190240 -2.411169 0.148180 8 1 0 -2.507547 -1.138941 -1.585094 9 1 0 -3.392545 -1.153142 -0.014411 10 1 0 -0.617180 1.297792 2.287951 11 1 0 -1.190157 2.411236 0.148212 12 1 0 -3.392483 1.153236 -0.014254 13 1 0 -2.507608 1.139135 -1.585010 14 1 0 -0.617267 -1.297775 2.287944 15 6 0 1.360753 -1.140038 -0.242444 16 6 0 0.032724 -0.769282 -0.875798 17 6 0 0.032771 0.769351 -0.875757 18 6 0 1.360859 1.139971 -0.242416 19 8 0 2.061936 -0.000073 0.179067 20 1 0 -0.106570 -1.242743 -1.871992 21 1 0 -0.106475 1.242869 -1.871934 22 8 0 1.871265 2.212990 0.040113 23 8 0 1.871003 -2.213121 0.040125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524200 0.000000 3 C 2.512608 1.488657 0.000000 4 C 2.891790 2.389062 1.345265 0.000000 5 C 2.505342 2.595409 2.389060 1.488658 0.000000 6 C 1.523267 2.505326 2.891757 2.512592 1.524209 7 H 2.199654 1.113985 2.182921 3.354483 3.709052 8 H 1.122780 2.150118 3.448477 3.867373 3.245833 9 H 1.119055 2.193846 2.909211 3.400935 3.286211 10 H 3.954221 3.432820 2.166231 1.095824 2.246707 11 H 3.490600 3.709054 3.354483 2.182921 1.113986 12 H 2.183003 3.286139 3.400818 2.909130 2.193842 13 H 2.175028 3.245876 3.867383 3.448478 2.150130 14 H 3.417898 2.246706 1.095824 2.166230 3.432819 15 C 3.868590 2.598618 2.871980 3.363845 3.559547 16 C 2.535375 1.676185 2.505851 2.889474 2.608222 17 C 2.961757 2.608259 2.889481 2.505821 1.676150 18 C 4.294118 3.559577 3.363871 2.871999 2.598661 19 O 4.658004 3.518116 3.306124 3.306124 3.518130 20 H 2.768510 2.276853 3.457719 3.911455 3.411008 21 H 3.383963 3.411065 3.911471 3.457694 2.276823 22 O 5.300262 4.670182 4.251364 3.481351 3.212962 23 O 4.620549 3.212833 3.481245 4.251278 4.670113 6 7 8 9 10 6 C 0.000000 7 H 3.490596 0.000000 8 H 2.175029 2.521527 0.000000 9 H 2.183008 2.541498 1.802905 0.000000 10 H 3.417884 4.320117 4.950922 4.360115 0.000000 11 H 2.199648 4.822405 4.164567 4.193059 2.479222 12 H 1.119056 4.192999 2.916286 2.306378 3.608789 13 H 1.122778 4.164620 2.278076 2.916235 4.312623 14 H 3.954184 2.479220 4.312633 3.608867 2.595567 15 C 4.294088 2.876791 4.094686 4.758782 4.032137 16 C 2.961742 2.289097 2.663217 3.552718 3.834642 17 C 2.535409 3.558077 3.255450 4.021279 3.272726 18 C 3.868661 4.389905 4.686233 5.282537 3.215634 19 O 4.658025 4.048579 5.028862 5.578384 3.648220 20 H 3.383927 2.573063 2.420284 3.775747 4.901038 21 H 2.768577 4.313629 3.394177 4.470963 4.191477 22 O 4.620695 5.546831 5.748976 6.248321 3.476021 23 O 5.300171 3.069545 4.792379 5.369494 4.854924 11 12 13 14 15 11 H 0.000000 12 H 2.541495 0.000000 13 H 2.521503 1.802908 0.000000 14 H 4.320118 4.359977 4.950928 0.000000 15 C 4.389909 5.282465 4.686291 3.215635 0.000000 16 C 3.558051 4.021241 3.255506 3.272775 1.517319 17 C 2.289073 3.552735 2.663326 3.834653 2.410475 18 C 2.876871 4.758833 4.094825 4.032159 2.280009 19 O 4.048639 5.578368 5.028966 3.648222 1.403157 20 H 4.313578 4.470921 3.394213 4.191528 2.195225 21 H 2.573021 3.775825 2.420439 4.901057 3.238247 22 O 3.069738 5.369644 4.792569 4.854998 3.403419 23 O 5.546807 6.248168 5.748993 3.475922 1.221355 16 17 18 19 20 16 C 0.000000 17 C 1.538633 0.000000 18 C 2.410469 1.517332 0.000000 19 O 2.412908 2.412919 1.403160 0.000000 20 H 1.111742 2.249539 3.238239 3.233186 0.000000 21 H 2.249536 1.111745 2.195219 3.233190 2.485612 22 O 3.621197 2.510572 1.221355 2.225604 4.417021 23 O 2.510549 3.621198 3.403425 2.225611 2.916954 21 22 23 21 H 0.000000 22 O 2.916936 0.000000 23 O 4.417042 4.426111 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): 1.2935058 0.8918831 0.6671535 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 472.6937440070 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.138497659110 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=5.56D-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=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.58D-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 0.005340265 0.000114006 -0.000410981 2 6 0.035990673 0.012297200 -0.029231429 3 6 -0.000177468 0.000816184 -0.002400129 4 6 -0.000178313 -0.000816497 -0.002398252 5 6 0.035987345 -0.012295095 -0.029226057 6 6 0.005344069 -0.000112328 -0.000412313 7 1 0.001364705 0.000782116 -0.001108291 8 1 -0.001703403 -0.000114870 0.000138596 9 1 0.002099937 -0.000450446 0.002300686 10 1 -0.003916714 0.000807923 0.000330679 11 1 0.001364782 -0.000781991 -0.001108021 12 1 0.002100322 0.000450772 0.002300011 13 1 -0.001702488 0.000114963 0.000138615 14 1 -0.003916595 -0.000807861 0.000330341 15 6 -0.008777497 -0.000075088 0.006664698 16 6 -0.029522746 -0.007444897 0.032654888 17 6 -0.029518641 0.007441245 0.032649435 18 6 -0.008779469 0.000075571 0.006662831 19 8 -0.003935883 0.000000769 -0.012192604 20 1 0.000386108 0.001915629 0.000826810 21 1 0.000385955 -0.001916118 0.000826358 22 8 0.000879967 -0.002851896 -0.003667684 23 8 0.000885089 0.002850710 -0.003668188 ------------------------------------------------------------------- Cartesian Forces: Max 0.035990673 RMS 0.011536946 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 = 0.001895478 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 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 -2.476322 -0.761524 -0.528165 2 6 0 -1.193397 -1.292912 0.108727 3 6 0 -0.919516 -0.672302 1.439029 4 6 0 -0.919473 0.672342 1.439036 5 6 0 -1.193329 1.292980 0.108741 6 6 0 -2.476306 0.761644 -0.528113 7 1 0 -1.183401 -2.407615 0.142656 8 1 0 -2.515983 -1.139669 -1.584334 9 1 0 -3.382091 -1.155268 -0.002776 10 1 0 -0.636580 1.301887 2.289625 11 1 0 -1.183318 2.407683 0.142690 12 1 0 -3.382027 1.155365 -0.002623 13 1 0 -2.516039 1.139864 -1.584251 14 1 0 -0.636667 -1.301870 2.289616 15 6 0 1.357046 -1.140079 -0.239563 16 6 0 0.021301 -0.772048 -0.862825 17 6 0 0.021350 0.772116 -0.862787 18 6 0 1.357151 1.140012 -0.239536 19 8 0 2.060700 -0.000073 0.175164 20 1 0 -0.105038 -1.233630 -1.868086 21 1 0 -0.104943 1.233753 -1.868030 22 8 0 1.871529 2.212095 0.038921 23 8 0 1.871269 -2.212226 0.038933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527712 0.000000 3 C 2.510271 1.493275 0.000000 4 C 2.889573 2.388929 1.344644 0.000000 5 C 2.504537 2.585892 2.388927 1.493276 0.000000 6 C 1.523168 2.504521 2.889541 2.510255 1.527720 7 H 2.198013 1.115264 2.182094 3.352074 3.700764 8 H 1.122524 2.153874 3.450778 3.869496 3.245565 9 H 1.118698 2.195851 2.894190 3.388727 3.285883 10 H 3.947437 3.435017 2.168176 1.095379 2.250845 11 H 3.487948 3.700765 3.352073 2.182094 1.115265 12 H 2.184252 3.285812 3.388611 2.894109 2.195846 13 H 2.175355 3.245606 3.869503 3.450777 2.153886 14 H 3.408254 2.250845 1.095380 2.168174 3.435016 15 C 3.862811 2.578647 2.866919 3.359331 3.541963 16 C 2.519967 1.640337 2.488699 2.875741 2.585267 17 C 2.949981 2.585302 2.875748 2.488672 1.640308 18 C 4.288900 3.541991 3.359356 2.866938 2.578691 19 O 4.653929 3.502141 3.306196 3.306197 3.502157 20 H 2.764283 2.257395 3.451881 3.902959 3.387622 21 H 3.376360 3.387674 3.902975 3.451858 2.257369 22 O 5.297906 4.656578 4.250880 3.481501 3.200470 23 O 4.618191 3.200341 3.481396 4.250796 4.656512 6 7 8 9 10 6 C 0.000000 7 H 3.487942 0.000000 8 H 2.175355 2.523085 0.000000 9 H 2.184257 2.534513 1.803250 0.000000 10 H 3.408240 4.320752 4.949839 4.339417 0.000000 11 H 2.198008 4.815299 4.164411 4.189318 2.476093 12 H 1.118698 4.189259 2.918737 2.310633 3.579574 13 H 1.122522 4.164462 2.279533 2.918688 4.308773 14 H 3.947399 2.476091 4.308784 3.579651 2.603757 15 C 4.288869 2.864719 4.099849 4.745073 4.041601 16 C 2.949964 2.266580 2.663369 3.531235 3.830399 17 C 2.520001 3.545847 3.257854 4.004727 3.263622 18 C 3.862879 4.380198 4.691119 5.271127 3.224566 19 O 4.653948 4.039989 5.033939 5.566876 3.666247 20 H 3.376324 2.565969 2.429403 3.771551 4.898770 21 H 2.764349 4.297150 3.395104 4.463887 4.192061 22 O 4.618334 5.539412 5.754958 6.240304 3.490667 23 O 5.297816 3.062670 4.799308 5.358795 4.868667 11 12 13 14 15 11 H 0.000000 12 H 2.534510 0.000000 13 H 2.523061 1.803253 0.000000 14 H 4.320752 4.339281 4.949843 0.000000 15 C 4.380204 5.271055 4.691174 3.224564 0.000000 16 C 3.545823 4.004686 3.257907 3.263666 1.519248 17 C 2.266560 3.531252 2.663474 3.830410 2.414328 18 C 2.864799 4.745121 4.099983 4.041622 2.280091 19 O 4.040049 5.566859 5.034038 3.666248 1.402406 20 H 4.297101 4.463845 3.395138 4.192108 2.190554 21 H 2.565931 3.771627 2.429553 4.898789 3.228683 22 O 3.062860 5.358942 4.799492 4.868740 3.402840 23 O 5.539389 6.240154 5.754972 3.490568 1.221264 16 17 18 19 20 16 C 0.000000 17 C 1.544163 0.000000 18 C 2.414323 1.519260 0.000000 19 O 2.415060 2.415070 1.402409 0.000000 20 H 1.113360 2.247135 3.228676 3.222880 0.000000 21 H 2.247134 1.113361 2.190548 3.222884 2.467383 22 O 3.625134 2.511928 1.221264 2.224418 4.406418 23 O 2.511904 3.625134 3.402846 2.224425 2.915504 21 22 23 21 H 0.000000 22 O 2.915486 0.000000 23 O 4.406438 4.424322 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): 1.2972786 0.8953529 0.6687513 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 473.1859491389 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.145396831978 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 0.005594742 0.000093216 -0.000248543 2 6 0.029969311 0.009709275 -0.023959150 3 6 -0.000757954 0.000541297 -0.002677744 4 6 -0.000758820 -0.000541546 -0.002675670 5 6 0.029965377 -0.009706612 -0.023953219 6 6 0.005598198 -0.000091429 -0.000249821 7 1 0.001319378 0.000630112 -0.001060968 8 1 -0.001611766 -0.000159603 0.000200198 9 1 0.002066478 -0.000365719 0.002238879 10 1 -0.003748480 0.000725596 0.000214712 11 1 0.001319447 -0.000629943 -0.001060676 12 1 0.002066753 0.000366024 0.002238143 13 1 -0.001610820 0.000159696 0.000200192 14 1 -0.003748376 -0.000725572 0.000214345 15 6 -0.008543342 -0.000111879 0.006801373 16 6 -0.023405337 -0.005364062 0.027541474 17 6 -0.023400993 0.005360005 0.027535753 18 6 -0.008545194 0.000112175 0.006799397 19 8 -0.003790039 0.000000693 -0.012170488 20 1 0.000242787 0.001721446 0.000805814 21 1 0.000242655 -0.001721970 0.000805338 22 8 0.000765332 -0.002734863 -0.003769444 23 8 0.000770664 0.002733663 -0.003769896 ------------------------------------------------------------------- Cartesian Forces: Max 0.029969311 RMS 0.009626143 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 = 0.002638210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.62319 # 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 -2.473346 -0.761480 -0.528219 2 6 0 -1.179458 -1.288597 0.097690 3 6 0 -0.920129 -0.672055 1.437571 4 6 0 -0.920086 0.672096 1.437579 5 6 0 -1.179393 1.288666 0.097706 6 6 0 -2.473328 0.761602 -0.528168 7 1 0 -1.175451 -2.404373 0.136324 8 1 0 -2.525626 -1.140857 -1.583029 9 1 0 -3.369770 -1.157244 0.010957 10 1 0 -0.659149 1.306349 2.291125 11 1 0 -1.175367 2.404442 0.136360 12 1 0 -3.369705 1.157342 0.011105 13 1 0 -2.525677 1.141052 -1.582946 14 1 0 -0.659236 -1.306331 2.291114 15 6 0 1.352706 -1.140155 -0.235997 16 6 0 0.010803 -0.774293 -0.849915 17 6 0 0.010854 0.774359 -0.849879 18 6 0 1.352810 1.140088 -0.235971 19 8 0 2.059284 -0.000072 0.170416 20 1 0 -0.103831 -1.223828 -1.863708 21 1 0 -0.103737 1.223947 -1.863654 22 8 0 1.871813 2.211069 0.037430 23 8 0 1.871555 -2.211201 0.037442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530934 0.000000 3 C 2.506953 1.497551 0.000000 4 C 2.886541 2.388911 1.344151 0.000000 5 C 2.503837 2.577264 2.388909 1.497551 0.000000 6 C 1.523082 2.503820 2.886508 2.506937 1.530942 7 H 2.196644 1.116452 2.181595 3.350095 3.693243 8 H 1.122178 2.158429 3.452742 3.871515 3.246506 9 H 1.118443 2.195960 2.876000 3.373824 3.284472 10 H 3.939026 3.437386 2.170425 1.094945 2.254341 11 H 3.485610 3.693244 3.350094 2.181596 1.116452 12 H 2.185454 3.284402 3.373711 2.875922 2.195954 13 H 2.175963 3.246542 3.871520 3.452740 2.158440 14 H 3.396542 2.254341 1.094946 2.170423 3.437384 15 C 3.855834 2.558366 2.861070 3.354205 3.524494 16 C 2.504925 1.605984 2.471776 2.862031 2.563271 17 C 2.938285 2.563302 2.862040 2.471755 1.605963 18 C 4.282621 3.524518 3.354230 2.861091 2.558411 19 O 4.648931 3.486407 3.306681 3.306683 3.486425 20 H 2.758966 2.237912 3.445176 3.893493 3.364016 21 H 3.367544 3.364064 3.893509 3.445157 2.237892 22 O 5.294942 4.643441 4.250616 3.481889 3.188152 23 O 4.615173 3.188025 3.481785 4.250534 4.643380 6 7 8 9 10 6 C 0.000000 7 H 3.485603 0.000000 8 H 2.175963 2.525000 0.000000 9 H 2.185459 2.527070 1.803784 0.000000 10 H 3.396528 4.321942 4.947891 4.314617 0.000000 11 H 2.196639 4.808815 4.165170 4.185300 2.472914 12 H 1.118444 4.185241 2.921549 2.314586 3.545110 13 H 1.122176 4.165218 2.281909 2.921504 4.303449 14 H 3.938988 2.472911 4.303461 3.545185 2.612680 15 C 4.282590 2.851043 4.105601 4.728959 4.052072 16 C 2.938265 2.244332 2.665577 3.509419 3.826753 17 C 2.504960 3.533306 3.261793 3.987574 3.255430 18 C 3.855900 4.369658 4.696759 5.257515 3.234476 19 O 4.648950 4.030550 5.039580 5.553296 3.687007 20 H 3.367508 2.557770 2.439417 3.766318 4.896203 21 H 2.759030 4.279392 3.396557 4.455469 4.192549 22 O 4.615312 5.531537 5.761837 6.230604 3.507625 23 O 5.294853 3.054724 4.806950 5.346308 4.884333 11 12 13 14 15 11 H 0.000000 12 H 2.527066 0.000000 13 H 2.524976 1.803787 0.000000 14 H 4.321943 4.314484 4.947891 0.000000 15 C 4.369665 5.257444 4.696811 3.234472 0.000000 16 C 3.533284 3.987531 3.261842 3.255468 1.520346 17 C 2.244317 3.509437 2.665678 3.826765 2.417185 18 C 2.851123 4.729005 4.105728 4.052093 2.280244 19 O 4.030610 5.553279 5.039673 3.687007 1.401504 20 H 4.279346 4.455426 3.396589 4.192591 2.185851 21 H 2.557737 3.766391 2.439561 4.896222 3.218615 22 O 3.054912 5.346451 4.807127 4.884404 3.402196 23 O 5.531517 6.230456 5.761848 3.507525 1.221110 16 17 18 19 20 16 C 0.000000 17 C 1.548652 0.000000 18 C 2.417182 1.520357 0.000000 19 O 2.415940 2.415949 1.401507 0.000000 20 H 1.114898 2.243602 3.218607 3.211589 0.000000 21 H 2.243603 1.114900 2.185845 3.211593 2.447775 22 O 3.628102 2.512890 1.221111 2.223056 4.394998 23 O 2.512867 3.628100 3.402203 2.223064 2.914005 21 22 23 21 H 0.000000 22 O 2.913988 0.000000 23 O 4.395018 4.422270 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): 1.3011691 0.8990241 0.6704306 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 473.7101269285 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.150952850306 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=5.75D-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 0.005508542 0.000035882 0.000042536 2 6 0.022039404 0.006303157 -0.017250093 3 6 -0.001511169 0.000275341 -0.002643318 4 6 -0.001512041 -0.000275524 -0.002641119 5 6 0.022035940 -0.006300384 -0.017244520 6 6 0.005511544 -0.000033950 0.000041306 7 1 0.001190398 0.000412768 -0.000939650 8 1 -0.001436242 -0.000197585 0.000267707 9 1 0.001907186 -0.000232523 0.002053577 10 1 -0.003436587 0.000581386 0.000109337 11 1 0.001190473 -0.000412581 -0.000939346 12 1 0.001907328 0.000232819 0.002052796 13 1 -0.001435297 0.000197669 0.000267654 14 1 -0.003436486 -0.000581409 0.000108949 15 6 -0.007747393 -0.000174457 0.006601171 16 6 -0.015675990 -0.002971715 0.020623932 17 6 -0.015672447 0.002967762 0.020618874 18 6 -0.007749090 0.000174489 0.006599093 19 8 -0.003328045 0.000000589 -0.011661832 20 1 0.000166743 0.001434867 0.000678898 21 1 0.000166620 -0.001435416 0.000678442 22 8 0.000655560 -0.002425587 -0.003711996 23 8 0.000661051 0.002424402 -0.003712398 ------------------------------------------------------------------- Cartesian Forces: Max 0.022039404 RMS 0.007156239 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 = 0.004182075 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25862 NET REACTION COORDINATE UP TO THIS POINT = 3.88182 # 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 -2.469372 -0.761475 -0.528002 2 6 0 -1.166204 -1.285265 0.087484 3 6 0 -0.921676 -0.671888 1.435669 4 6 0 -0.921634 0.671929 1.435678 5 6 0 -1.166141 1.285336 0.087504 6 6 0 -2.469352 0.761598 -0.527952 7 1 0 -1.165853 -2.401953 0.128893 8 1 0 -2.537196 -1.142847 -1.580695 9 1 0 -3.354732 -1.158632 0.028051 10 1 0 -0.687355 1.311192 2.292723 11 1 0 -1.165768 2.402024 0.128932 12 1 0 -3.354667 1.158732 0.028192 13 1 0 -2.537238 1.143043 -1.580612 14 1 0 -0.687441 -1.311175 2.292708 15 6 0 1.347457 -1.140317 -0.231293 16 6 0 0.002108 -0.775685 -0.837418 17 6 0 0.002161 0.775748 -0.837386 18 6 0 1.347560 1.140250 -0.231269 19 8 0 2.057699 -0.000072 0.164184 20 1 0 -0.102422 -1.213071 -1.859131 21 1 0 -0.102330 1.213186 -1.859082 22 8 0 1.872167 2.209882 0.035419 23 8 0 1.871912 -2.210014 0.035431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533436 0.000000 3 C 2.501878 1.501209 0.000000 4 C 2.882044 2.389153 1.343817 0.000000 5 C 2.503337 2.570602 2.389150 1.501208 0.000000 6 C 1.523073 2.503319 2.882011 2.501862 1.533443 7 H 2.195869 1.117455 2.181836 3.349041 3.687522 8 H 1.121698 2.163960 3.454006 3.873236 3.249424 9 H 1.118388 2.192994 2.852730 3.354450 3.281226 10 H 3.927852 3.440053 2.173029 1.094564 2.256745 11 H 3.484059 3.687522 3.349041 2.181838 1.117455 12 H 2.186389 3.281160 3.354341 2.852656 2.192987 13 H 2.177104 3.249455 3.873237 3.454002 2.163970 14 H 3.381399 2.256746 1.094564 2.173027 3.440051 15 C 3.847043 2.537936 2.854321 3.348402 3.507649 16 C 2.490814 1.574823 2.455825 2.848833 2.543246 17 C 2.926986 2.543273 2.848842 2.455808 1.574812 18 C 4.274760 3.507668 3.348426 2.854343 2.537983 19 O 4.642546 3.471478 3.308276 3.308278 3.471498 20 H 2.752870 2.219494 3.437988 3.883311 3.341097 21 H 3.357670 3.341139 3.883325 3.437973 2.219481 22 O 5.291064 4.631464 4.250983 3.483008 3.176289 23 O 4.611124 3.176164 3.482905 4.250904 4.631409 6 7 8 9 10 6 C 0.000000 7 H 3.484051 0.000000 8 H 2.177104 2.527572 0.000000 9 H 2.186394 2.519367 1.804626 0.000000 10 H 3.381386 4.324184 4.944450 4.282951 0.000000 11 H 2.195865 4.803976 4.167703 4.180910 2.469977 12 H 1.118389 4.180852 2.924730 2.317364 3.502270 13 H 1.121696 4.167745 2.285890 2.924688 4.295703 14 H 3.927813 2.469974 4.295717 3.502340 2.622367 15 C 4.274730 2.835169 4.112350 4.709371 4.064605 16 C 2.926965 2.223204 2.671205 3.487701 3.824683 17 C 2.490849 3.520758 3.268310 3.969829 3.249572 18 C 3.847104 4.358229 4.703702 5.240578 3.246634 19 O 4.642562 4.020145 5.046147 5.536715 3.712872 20 H 3.357636 2.548836 2.451649 3.760578 4.894073 21 H 2.752932 4.260559 3.399555 4.445775 4.193965 22 O 4.611258 5.523343 5.770191 6.218313 3.529053 23 O 5.290978 3.045257 4.815697 5.331348 4.903479 11 12 13 14 15 11 H 0.000000 12 H 2.519364 0.000000 13 H 2.527548 1.804629 0.000000 14 H 4.324184 4.282823 4.944446 0.000000 15 C 4.358238 5.240508 4.703749 3.246626 0.000000 16 C 3.520739 3.969785 3.268354 3.249603 1.519970 17 C 2.223196 3.487721 2.671299 3.824695 2.418362 18 C 2.835249 4.709415 4.112468 4.064624 2.280567 19 O 4.020205 5.536698 5.046234 3.712870 1.400359 20 H 4.260518 4.445733 3.399585 4.194001 2.181123 21 H 2.548810 3.760647 2.451785 4.894090 3.207890 22 O 3.045441 5.331487 4.815865 4.903548 3.401513 23 O 5.523326 6.218169 5.770199 3.528952 1.220838 16 17 18 19 20 16 C 0.000000 17 C 1.551434 0.000000 18 C 2.418360 1.519979 0.000000 19 O 2.414589 2.414597 1.400362 0.000000 20 H 1.116302 2.238371 3.207882 3.198640 0.000000 21 H 2.238373 1.116303 2.181118 3.198644 2.426258 22 O 3.629404 2.513056 1.220839 2.221463 4.382343 23 O 2.513032 3.629401 3.401521 2.221472 2.912259 21 22 23 21 H 0.000000 22 O 2.912245 0.000000 23 O 4.382363 4.419896 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): 1.3051011 0.9029188 0.6721801 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 474.2634323862 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.154879303539 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=8.80D-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 0.004853407 -0.000071881 0.000509760 2 6 0.012899293 0.002449193 -0.009706194 3 6 -0.002493821 0.000014722 -0.002150722 4 6 -0.002494638 -0.000014854 -0.002148607 5 6 0.012897603 -0.002446983 -0.009702103 6 6 0.004855892 0.000073982 0.000508528 7 1 0.000942771 0.000151654 -0.000714917 8 1 -0.001136714 -0.000212927 0.000335145 9 1 0.001556159 -0.000042054 0.001670149 10 1 -0.002903165 0.000339541 0.000015325 11 1 0.000942890 -0.000151499 -0.000714634 12 1 0.001556164 0.000042376 0.001669381 13 1 -0.001135832 0.000212996 0.000335012 14 1 -0.002903051 -0.000339611 0.000014946 15 6 -0.006075463 -0.000258974 0.005812617 16 6 -0.007254724 -0.000689631 0.012316130 17 6 -0.007253116 0.000686443 0.012312837 18 6 -0.006076998 0.000258674 0.005810544 19 8 -0.002289005 0.000000445 -0.010325903 20 1 0.000171648 0.001021512 0.000450372 21 1 0.000171505 -0.001022035 0.000450021 22 8 0.000581834 -0.001798098 -0.003373672 23 8 0.000587362 0.001797007 -0.003374015 ------------------------------------------------------------------- Cartesian Forces: Max 0.012899293 RMS 0.004392022 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 = 0.000008436 at pt 33 Maximum DWI gradient std dev = 0.007698500 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25808 NET REACTION COORDINATE UP TO THIS POINT = 4.13990 # 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 -2.463897 -0.761610 -0.526883 2 6 0 -1.154845 -1.284225 0.079291 3 6 0 -0.925869 -0.671856 1.433345 4 6 0 -0.925828 0.671896 1.433356 5 6 0 -1.154782 1.284298 0.079315 6 6 0 -2.463874 0.761736 -0.526834 7 1 0 -1.154229 -2.401579 0.120514 8 1 0 -2.551284 -1.146244 -1.576234 9 1 0 -3.336662 -1.158015 0.049852 10 1 0 -0.725282 1.315680 2.295284 11 1 0 -1.154142 2.401652 0.120556 12 1 0 -3.336596 1.158121 0.049982 13 1 0 -2.551313 1.146441 -1.576154 14 1 0 -0.725366 -1.315665 2.295263 15 6 0 1.341349 -1.140679 -0.224849 16 6 0 -0.002812 -0.775744 -0.826724 17 6 0 -0.002758 0.775804 -0.826695 18 6 0 1.341450 1.140611 -0.224828 19 8 0 2.056481 -0.000072 0.155338 20 1 0 -0.099317 -1.201986 -1.855146 21 1 0 -0.099227 1.202094 -1.855101 22 8 0 1.872773 2.208704 0.032497 23 8 0 1.872523 -2.208837 0.032508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534338 0.000000 3 C 2.493206 1.503625 0.000000 4 C 2.874567 2.390053 1.343752 0.000000 5 C 2.503397 2.568523 2.390049 1.503623 0.000000 6 C 1.523346 2.503378 2.874534 2.493192 1.534344 7 H 2.196328 1.118115 2.183487 3.349922 3.686108 8 H 1.121035 2.170218 3.453199 3.873678 3.255549 9 H 1.118696 2.185663 2.821759 3.327879 3.275113 10 H 3.911846 3.443059 2.175655 1.094347 2.257426 11 H 3.484374 3.686108 3.349921 2.183489 1.118115 12 H 2.186263 3.275050 3.327779 2.821691 2.185656 13 H 2.179281 3.255574 3.873674 3.453194 2.170226 14 H 3.360652 2.257426 1.094347 2.175653 3.443056 15 C 3.835989 2.518747 2.847750 3.342928 3.493380 16 C 2.479323 1.551320 2.443509 2.838236 2.528185 17 C 2.917316 2.528207 2.838244 2.443498 1.551316 18 C 4.265014 3.493395 3.342949 2.847774 2.518794 19 O 4.634564 3.459400 3.313459 3.313463 3.459422 20 H 2.747627 2.205210 3.431967 3.874120 3.322312 21 H 3.348426 3.322346 3.874132 3.431957 2.205203 22 O 5.286055 4.622685 4.253516 3.486596 3.165882 23 O 4.605641 3.165763 3.486496 4.253442 4.622637 6 7 8 9 10 6 C 0.000000 7 H 3.484364 0.000000 8 H 2.179282 2.531123 0.000000 9 H 2.186268 2.512859 1.805856 0.000000 10 H 3.360641 4.328006 4.938017 4.240335 0.000000 11 H 2.196324 4.803231 4.173569 4.176078 2.468338 12 H 1.118696 4.176023 2.927695 2.316136 3.447487 13 H 1.121033 4.173605 2.292685 2.927659 4.283814 14 H 3.911808 2.468333 4.283827 3.447549 2.631345 15 C 4.264985 2.817277 4.120541 4.686101 4.081144 16 C 2.917294 2.205983 2.682116 3.468295 3.826611 17 C 2.479356 3.509822 3.278881 3.952582 3.249655 18 C 3.836046 4.346814 4.712683 5.219565 3.263892 19 O 4.634579 4.009627 5.054063 5.517060 3.748170 20 H 3.348395 2.540688 2.468408 3.756509 4.894542 21 H 2.747684 4.242941 3.406617 4.436209 4.198874 22 O 4.605766 5.515904 5.780655 6.202686 3.559155 23 O 5.285973 3.034159 4.825684 5.314146 4.928587 11 12 13 14 15 11 H 0.000000 12 H 2.512858 0.000000 13 H 2.531100 1.805858 0.000000 14 H 4.328007 4.240216 4.938008 0.000000 15 C 4.346825 5.219500 4.712723 3.263878 0.000000 16 C 3.509807 3.952539 3.278918 3.249677 1.517300 17 C 2.205981 3.468314 2.682200 3.826620 2.416971 18 C 2.817355 4.686143 4.120646 4.081161 2.281291 19 O 4.009686 5.517046 5.054139 3.748165 1.398907 20 H 4.242907 4.436169 3.406645 4.198900 2.176498 21 H 2.540670 3.756572 2.468529 4.894556 3.197118 22 O 3.034336 5.314279 4.825837 4.928652 3.401030 23 O 5.515892 6.202551 5.780659 3.559051 1.220386 16 17 18 19 20 16 C 0.000000 17 C 1.551548 0.000000 18 C 2.416969 1.517308 0.000000 19 O 2.409731 2.409738 1.398911 0.000000 20 H 1.117429 2.231298 3.197110 3.183412 0.000000 21 H 2.231300 1.117430 2.176493 3.183417 2.404080 22 O 3.628087 2.511778 1.220386 2.219804 4.368655 23 O 2.511756 3.628084 3.401039 2.219814 2.909492 21 22 23 21 H 0.000000 22 O 2.909480 0.000000 23 O 4.368675 4.417542 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): 1.3085732 0.9067241 0.6737688 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 474.7878037411 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.157168452058 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.003277490 -0.000196677 0.001065118 2 6 0.004944161 -0.000543906 -0.003276781 3 6 -0.003594666 -0.000200413 -0.001055694 4 6 -0.003595268 0.000200245 -0.001054080 5 6 0.004944631 0.000545011 -0.003274678 6 6 0.003279479 0.000198921 0.001063794 7 1 0.000561851 -0.000055634 -0.000377986 8 1 -0.000680949 -0.000163367 0.000369991 9 1 0.000964446 0.000150402 0.001014333 10 1 -0.002062677 -0.000010129 -0.000086186 11 1 0.000562063 0.000055710 -0.000377777 12 1 0.000964354 -0.000149987 0.001013712 13 1 -0.000680232 0.000163428 0.000369735 14 1 -0.002062542 0.000010033 -0.000086462 15 6 -0.003187131 -0.000318973 0.003985594 16 6 -0.000877249 0.000469396 0.004548725 17 6 -0.000877587 -0.000471478 0.004547548 18 6 -0.003188479 0.000318288 0.003983832 19 8 -0.000346310 0.000000266 -0.007645676 20 1 0.000226300 0.000486336 0.000188662 21 1 0.000226111 -0.000486724 0.000188497 22 8 0.000598479 -0.000743726 -0.002551977 23 8 0.000603726 0.000742979 -0.002552242 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645676 RMS 0.002110426 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 = 0.000004324 at pt 33 Maximum DWI gradient std dev = 0.015611793 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25593 NET REACTION COORDINATE UP TO THIS POINT = 4.39583 # 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 -2.458014 -0.762010 -0.523697 2 6 0 -1.147352 -1.286547 0.075001 3 6 0 -0.936694 -0.671971 1.431776 4 6 0 -0.936654 0.672011 1.431790 5 6 0 -1.147287 1.286622 0.075029 6 6 0 -2.457987 0.762143 -0.523652 7 1 0 -1.142887 -2.404167 0.113995 8 1 0 -2.564831 -1.150380 -1.569051 9 1 0 -3.320467 -1.154040 0.072228 10 1 0 -0.772692 1.317119 2.300341 11 1 0 -1.142792 2.404241 0.114042 12 1 0 -3.320400 1.154159 0.072340 13 1 0 -2.564842 1.150578 -1.568977 14 1 0 -0.772773 -1.317106 2.300314 15 6 0 1.337326 -1.141291 -0.218201 16 6 0 -0.002346 -0.774983 -0.820460 17 6 0 -0.002293 0.775038 -0.820433 18 6 0 1.337424 1.141221 -0.218183 19 8 0 2.058491 -0.000071 0.143795 20 1 0 -0.092754 -1.194759 -1.852772 21 1 0 -0.092670 1.194858 -1.852730 22 8 0 1.874208 2.208536 0.028669 23 8 0 1.873969 -2.208670 0.028680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533432 0.000000 3 C 2.479192 1.504300 0.000000 4 C 2.862671 2.391907 1.343982 0.000000 5 C 2.504670 2.573169 2.391903 1.504299 0.000000 6 C 1.524153 2.504651 2.862640 2.479180 1.533437 7 H 2.198383 1.118310 2.186221 3.352908 3.690997 8 H 1.120270 2.175016 3.447414 3.870029 3.263650 9 H 1.119214 2.177153 2.786239 3.296276 3.267957 10 H 3.890795 3.445517 2.176645 1.094271 2.256827 11 H 3.487359 3.690997 3.352906 2.186224 1.118309 12 H 2.184188 3.267903 3.296191 2.786184 2.177148 13 H 2.182204 3.263666 3.870021 3.447408 2.175022 14 H 3.335148 2.256826 1.094271 2.176644 3.445513 15 C 3.826459 2.506131 2.848483 3.343878 3.486266 16 C 2.473568 1.540969 2.440530 2.835376 2.522500 17 C 2.912238 2.522517 2.835381 2.440523 1.540968 18 C 4.256874 3.486277 3.343897 2.848509 2.506174 19 O 4.628705 3.455023 3.328886 3.328892 3.455043 20 H 2.747393 2.199298 3.431297 3.871091 3.314470 21 H 3.345223 3.314494 3.871099 3.431290 2.199294 22 O 5.281799 4.620343 4.262300 3.497228 3.159353 23 O 4.600437 3.159246 3.497134 4.262234 4.620303 6 7 8 9 10 6 C 0.000000 7 H 3.487349 0.000000 8 H 2.182205 2.535065 0.000000 9 H 2.184193 2.511258 1.806875 0.000000 10 H 3.335139 4.331874 4.926714 4.190736 0.000000 11 H 2.198381 4.808409 4.182145 4.171976 2.469557 12 H 1.119214 4.171929 2.928473 2.308199 3.388416 13 H 1.120269 4.182172 2.300958 2.928444 4.267453 14 H 3.890759 2.469550 4.267465 3.388466 2.634226 15 C 4.256848 2.802975 4.129372 4.666856 4.103537 16 C 2.912219 2.197335 2.695856 3.456950 3.835327 17 C 2.473596 3.504491 3.291544 3.940617 3.259846 18 C 3.826507 4.339593 4.722698 5.200818 3.290364 19 O 4.628718 4.003672 5.062822 5.501814 3.794902 20 H 3.345198 2.536458 2.488701 3.758380 4.901041 21 H 2.747438 4.233668 3.419386 4.431869 4.210152 22 O 4.600546 5.512456 5.791381 6.188171 3.600167 23 O 5.281727 3.024387 4.834839 5.300595 4.959481 11 12 13 14 15 11 H 0.000000 12 H 2.511259 0.000000 13 H 2.535045 1.806876 0.000000 14 H 4.331873 4.190636 4.926702 0.000000 15 C 4.339605 5.200762 4.722729 3.290342 0.000000 16 C 3.504480 3.940580 3.291572 3.259860 1.513809 17 C 2.197336 3.456966 2.695924 3.835332 2.414452 18 C 2.803046 4.666894 4.129456 4.103552 2.282512 19 O 4.003725 5.501802 5.062883 3.794893 1.397678 20 H 4.233644 4.431837 3.419410 4.210169 2.172512 21 H 2.536446 3.758430 2.488797 4.901049 3.189697 22 O 3.024546 5.300715 4.834968 4.959540 3.401548 23 O 5.512448 6.188053 5.791381 3.600062 1.219932 16 17 18 19 20 16 C 0.000000 17 C 1.550021 0.000000 18 C 2.414448 1.513816 0.000000 19 O 2.403607 2.403614 1.397682 0.000000 20 H 1.118058 2.225760 3.189685 3.168819 0.000000 21 H 2.225761 1.118058 2.172507 3.168826 2.389617 22 O 3.625446 2.509412 1.219932 2.219270 4.357887 23 O 2.509393 3.625446 3.401557 2.219281 2.904458 21 22 23 21 H 0.000000 22 O 2.904447 0.000000 23 O 4.357909 4.417205 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): 1.3101049 0.9086277 0.6741582 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 475.0436334923 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.158293643663 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=7.48D-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 0.001163297 -0.000177594 0.001022056 2 6 0.001353792 -0.000846481 -0.000485138 3 6 -0.003893943 -0.000236641 0.000167009 4 6 -0.003894190 0.000236290 0.000167791 5 6 0.001354860 0.000846776 -0.000484158 6 6 0.001164833 0.000179813 0.001020724 7 1 0.000210479 -0.000061558 -0.000090911 8 1 -0.000240947 -0.000042881 0.000262830 9 1 0.000359767 0.000131012 0.000349182 10 1 -0.001143366 -0.000220721 -0.000172612 11 1 0.000210743 0.000061567 -0.000090788 12 1 0.000359650 -0.000130527 0.000348807 13 1 -0.000240453 0.000042974 0.000262478 14 1 -0.001143260 0.000220617 -0.000172698 15 6 -0.000168050 -0.000198605 0.001345382 16 6 0.000644002 0.000185335 0.001077618 17 6 0.000643513 -0.000186914 0.001077245 18 6 -0.000169020 0.000197717 0.001344349 19 8 0.001692154 0.000000060 -0.004277292 20 1 0.000163893 0.000094781 0.000062205 21 1 0.000163738 -0.000094997 0.000062153 22 8 0.000702033 0.000164767 -0.001398011 23 8 0.000706473 -0.000164791 -0.001398222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277292 RMS 0.001061664 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 = 0.029877490 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25233 NET REACTION COORDINATE UP TO THIS POINT = 4.64816 # 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 -2.455227 -0.762421 -0.520429 2 6 0 -1.143953 -1.288739 0.074446 3 6 0 -0.954001 -0.672052 1.433193 4 6 0 -0.953961 0.672090 1.433210 5 6 0 -1.143884 1.288815 0.074477 6 6 0 -2.455194 0.762564 -0.520390 7 1 0 -1.136196 -2.406370 0.112084 8 1 0 -2.572071 -1.152312 -1.563519 9 1 0 -3.312941 -1.151258 0.084730 10 1 0 -0.818011 1.316268 2.306944 11 1 0 -1.136087 2.406444 0.112137 12 1 0 -3.312872 1.151401 0.084820 13 1 0 -2.572058 1.152513 -1.563456 14 1 0 -0.818089 -1.316259 2.306912 15 6 0 1.339412 -1.141669 -0.216077 16 6 0 0.000253 -0.774602 -0.816097 17 6 0 0.000304 0.774650 -0.816071 18 6 0 1.339506 1.141596 -0.216062 19 8 0 2.066350 -0.000071 0.131963 20 1 0 -0.087427 -1.192488 -1.849825 21 1 0 -0.087349 1.192577 -1.849785 22 8 0 1.877178 2.209601 0.025004 23 8 0 1.876953 -2.209735 0.025014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533077 0.000000 3 C 2.465458 1.504187 0.000000 4 C 2.851021 2.393154 1.344142 0.000000 5 C 2.506213 2.577554 2.393150 1.504186 0.000000 6 C 1.524986 2.506198 2.850997 2.465448 1.533081 7 H 2.200564 1.118291 2.187780 3.354921 3.695384 8 H 1.119690 2.177398 3.439344 3.863562 3.268310 9 H 1.119413 2.173364 2.759091 3.272274 3.264792 10 H 3.872397 3.446208 2.176086 1.094010 2.256292 11 H 3.490269 3.695384 3.354920 2.187782 1.118291 12 H 2.182796 3.264752 3.272211 2.759050 2.173361 13 H 2.183696 3.268320 3.863554 3.439338 2.177403 14 H 3.313730 2.256291 1.094010 2.176085 3.446203 15 C 3.825668 2.504623 2.863629 3.356997 3.486895 16 C 2.473246 1.538379 2.445490 2.839511 2.521877 17 C 2.911979 2.521888 2.839513 2.445487 1.538379 18 C 4.256515 3.486903 3.357013 2.863656 2.504658 19 O 4.631570 3.459772 3.356676 3.356683 3.459788 20 H 2.749314 2.197346 3.435114 3.873738 3.312990 21 H 3.346050 3.313006 3.873741 3.435110 2.197342 22 O 5.282059 4.622561 4.278142 3.516012 3.158657 23 O 4.600001 3.158568 3.515926 4.278084 4.622527 6 7 8 9 10 6 C 0.000000 7 H 3.490261 0.000000 8 H 2.183697 2.538118 0.000000 9 H 2.182800 2.512821 1.807102 0.000000 10 H 3.313724 4.333207 4.914376 4.153503 0.000000 11 H 2.200562 4.812815 4.187436 4.170934 2.471201 12 H 1.119413 4.170899 2.927952 2.302659 3.345048 13 H 1.119689 4.187455 2.304825 2.927932 4.252468 14 H 3.872370 2.471195 4.252478 3.345086 2.632526 15 C 4.256494 2.799248 4.137078 4.662077 4.130564 16 C 2.911965 2.194471 2.705209 3.454071 3.846385 17 C 2.473266 3.503140 3.299845 3.936770 3.273562 18 C 3.825706 4.338761 4.730549 5.195471 3.324297 19 O 4.631580 4.005867 5.071220 5.501293 3.844844 20 H 3.346034 2.534267 2.501408 3.761402 4.909820 21 H 2.749344 4.231008 3.428454 4.431744 4.222269 22 O 4.600089 5.513185 5.798422 6.183549 3.642711 23 O 5.282000 3.020814 4.841013 5.297069 4.990264 11 12 13 14 15 11 H 0.000000 12 H 2.512822 0.000000 13 H 2.538103 1.807102 0.000000 14 H 4.333206 4.153430 4.914365 0.000000 15 C 4.338770 5.195427 4.730571 3.324269 0.000000 16 C 3.503133 3.936742 3.299864 3.273569 1.512650 17 C 2.194472 3.454082 2.705257 3.846386 2.413603 18 C 2.799306 4.662108 4.137140 4.130577 2.283266 19 O 4.005909 5.501285 5.071264 3.844833 1.397432 20 H 4.230992 4.431723 3.428473 4.222279 2.169696 21 H 2.534258 3.761435 2.501474 4.909823 3.186433 22 O 3.020944 5.297168 4.841110 4.990317 3.402694 23 O 5.513176 6.183454 5.798418 3.642610 1.219770 16 17 18 19 20 16 C 0.000000 17 C 1.549252 0.000000 18 C 2.413598 1.512654 0.000000 19 O 2.401556 2.401563 1.397436 0.000000 20 H 1.118441 2.223955 3.186419 3.160395 0.000000 21 H 2.223956 1.118441 2.169692 3.160404 2.385065 22 O 3.624331 2.507818 1.219770 2.220333 4.353030 23 O 2.507804 3.624333 3.402703 2.220343 2.899759 21 22 23 21 H 0.000000 22 O 2.899748 0.000000 23 O 4.353054 4.419336 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): 1.3098477 0.9067776 0.6726474 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 474.9046785700 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.158889355834 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 0.000169545 -0.000066259 0.000278027 2 6 0.000264923 -0.000178912 0.000236288 3 6 -0.002987139 -0.000132340 0.000630589 4 6 -0.002987095 0.000131887 0.000630812 5 6 0.000265857 0.000178924 0.000236718 6 6 0.000170636 0.000068145 0.000276959 7 1 0.000054820 -0.000007389 0.000004585 8 1 -0.000053137 -0.000005586 0.000068451 9 1 0.000068868 0.000026005 0.000072350 10 1 -0.000610527 -0.000134365 -0.000105540 11 1 0.000055049 0.000007370 0.000004663 12 1 0.000068811 -0.000025611 0.000072103 13 1 -0.000052809 0.000005675 0.000068188 14 1 -0.000610504 0.000134289 -0.000105547 15 6 0.000747210 -0.000018919 0.000009005 16 6 0.000414860 0.000056634 0.000854384 17 6 0.000414741 -0.000057972 0.000854053 18 6 0.000746644 0.000018247 0.000008540 19 8 0.002097684 -0.000000016 -0.002658444 20 1 0.000044231 0.000022318 0.000058982 21 1 0.000044166 -0.000022474 0.000058940 22 8 0.000834866 0.000219415 -0.000776935 23 8 0.000838296 -0.000219064 -0.000777172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987139 RMS 0.000733957 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 = 0.031705548 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25339 NET REACTION COORDINATE UP TO THIS POINT = 4.90156 # 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 -2.454640 -0.762648 -0.520454 2 6 0 -1.143860 -1.289252 0.076607 3 6 0 -0.971898 -0.672062 1.437287 4 6 0 -0.971857 0.672096 1.437305 5 6 0 -1.143785 1.289328 0.076640 6 6 0 -2.454600 0.762802 -0.520422 7 1 0 -1.134432 -2.406861 0.113666 8 1 0 -2.572639 -1.152985 -1.562951 9 1 0 -3.311871 -1.150601 0.086080 10 1 0 -0.855019 1.315926 2.313792 11 1 0 -1.134305 2.406936 0.113723 12 1 0 -3.311800 1.150770 0.086148 13 1 0 -2.572604 1.153190 -1.562899 14 1 0 -0.855098 -1.315921 2.313758 15 6 0 1.344197 -1.141779 -0.216848 16 6 0 0.002189 -0.774351 -0.809717 17 6 0 0.002240 0.774389 -0.809693 18 6 0 1.344289 1.141702 -0.216836 19 8 0 2.076835 -0.000071 0.119376 20 1 0 -0.085954 -1.190911 -1.844406 21 1 0 -0.085879 1.190988 -1.844370 22 8 0 1.881892 2.210347 0.021428 23 8 0 1.881683 -2.210479 0.021436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533603 0.000000 3 C 2.457536 1.503977 0.000000 4 C 2.844285 2.393318 1.344158 0.000000 5 C 2.507083 2.578580 2.393315 1.503976 0.000000 6 C 1.525450 2.507072 2.844269 2.457529 1.533606 7 H 2.201930 1.118263 2.188132 3.355359 3.696387 8 H 1.119414 2.179020 3.434398 3.859399 3.270287 9 H 1.119480 2.172461 2.744128 3.259402 3.264037 10 H 3.861633 3.446068 2.175780 1.093800 2.255869 11 H 3.491665 3.696386 3.355358 2.188133 1.118263 12 H 2.182626 3.264010 3.259361 2.744100 2.172459 13 H 2.184271 3.270292 3.859394 3.434395 2.179024 14 H 3.301122 2.255868 1.093800 2.175779 3.446064 15 C 3.829763 2.509640 2.884631 3.374977 3.490913 16 C 2.473826 1.537570 2.451191 2.844307 2.521438 17 C 2.912456 2.521446 2.844308 2.451190 1.537570 18 C 4.260351 3.490921 3.374994 2.884656 2.509668 19 O 4.639522 3.469393 3.388692 3.388697 3.469404 20 H 2.747168 2.195251 3.438548 3.876242 3.310742 21 H 3.343722 3.310751 3.876243 3.438546 2.195248 22 O 5.285626 4.626599 4.296168 3.537628 3.163234 23 O 4.603646 3.163165 3.537553 4.296116 4.626570 6 7 8 9 10 6 C 0.000000 7 H 3.491659 0.000000 8 H 2.184272 2.540018 0.000000 9 H 2.182629 2.513999 1.807145 0.000000 10 H 3.301117 4.333333 4.906616 4.133108 0.000000 11 H 2.201929 4.813797 4.189639 4.171166 2.471560 12 H 1.119481 4.171143 2.927998 2.301371 3.320459 13 H 1.119413 4.189651 2.306175 2.927985 4.243267 14 H 3.861616 2.471555 4.243274 3.320484 2.631847 15 C 4.260335 2.802370 4.141706 4.665921 4.157043 16 C 2.912446 2.193088 2.709329 3.453550 3.854915 17 C 2.473839 3.502138 3.303358 3.935902 3.283948 18 C 3.829790 4.341151 4.734970 5.198676 3.357289 19 O 4.639528 4.013092 5.077110 5.510261 3.891411 20 H 3.343713 2.532170 2.502850 3.759646 4.915924 21 H 2.747185 4.228225 3.428904 4.429074 4.230543 22 O 4.603711 5.515917 5.802164 6.186706 3.680436 23 O 5.285581 3.023908 4.844540 5.300993 5.017964 11 12 13 14 15 11 H 0.000000 12 H 2.514000 0.000000 13 H 2.540008 1.807145 0.000000 14 H 4.333333 4.133061 4.906608 0.000000 15 C 4.341155 5.198644 4.734983 3.357260 0.000000 16 C 3.502134 3.935884 3.303370 3.283951 1.512443 17 C 2.193089 3.453557 2.709360 3.854916 2.413300 18 C 2.802412 4.665945 4.141747 4.157057 2.283481 19 O 4.013120 5.510256 5.077139 3.891401 1.397605 20 H 4.228216 4.429063 3.428919 4.230549 2.167186 21 H 2.532164 3.759666 2.502889 4.915925 3.183669 22 O 3.024006 5.301069 4.844606 5.018014 3.403328 23 O 5.515906 6.186635 5.802160 3.680346 1.219750 16 17 18 19 20 16 C 0.000000 17 C 1.548740 0.000000 18 C 2.413296 1.512446 0.000000 19 O 2.401433 2.401438 1.397608 0.000000 20 H 1.118872 2.222795 3.183656 3.154710 0.000000 21 H 2.222795 1.118872 2.167182 3.154719 2.381900 22 O 3.623880 2.507156 1.219750 2.221159 4.349979 23 O 2.507146 3.623882 3.403334 2.221166 2.896978 21 22 23 21 H 0.000000 22 O 2.896967 0.000000 23 O 4.350001 4.420826 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): 1.3094009 0.9028156 0.6703370 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 474.6076306818 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.159297758692 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.000042384 -0.000019433 -0.000206557 2 6 -0.000126412 -0.000004828 0.000442180 3 6 -0.002087180 -0.000062109 0.000636226 4 6 -0.002086995 0.000061766 0.000636243 5 6 -0.000125671 0.000004776 0.000442337 6 6 0.000043137 0.000020811 -0.000207271 7 1 -0.000000552 0.000002713 0.000032427 8 1 0.000023330 -0.000004725 -0.000016431 9 1 -0.000009692 0.000002453 -0.000031639 10 1 -0.000352022 -0.000058956 -0.000027779 11 1 -0.000000381 -0.000002732 0.000032473 12 1 -0.000009669 -0.000002193 -0.000031818 13 1 0.000023543 0.000004771 -0.000016551 14 1 -0.000352049 0.000058926 -0.000027788 15 6 0.000618337 0.000011386 -0.000113362 16 6 0.000173690 0.000026864 0.000917131 17 6 0.000173698 -0.000027866 0.000916819 18 6 0.000617964 -0.000011804 -0.000113632 19 8 0.001664033 0.000000001 -0.002180051 20 1 0.000003286 0.000016403 0.000066618 21 1 0.000003261 -0.000016525 0.000066583 22 8 0.000880744 0.000055704 -0.000607930 23 8 0.000883217 -0.000055402 -0.000608230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180051 RMS 0.000573205 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 = 0.020803699 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25687 NET REACTION COORDINATE UP TO THIS POINT = 5.15843 # 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 -2.454189 -0.762772 -0.523308 2 6 0 -1.145670 -1.289341 0.080471 3 6 0 -0.988413 -0.672047 1.442610 4 6 0 -0.988370 0.672078 1.442628 5 6 0 -1.145589 1.289416 0.080505 6 6 0 -2.454144 0.762937 -0.523281 7 1 0 -1.135642 -2.406921 0.117499 8 1 0 -2.568020 -1.153299 -1.566095 9 1 0 -3.313820 -1.150505 0.079991 10 1 0 -0.884942 1.315811 2.320756 11 1 0 -1.135500 2.406995 0.117559 12 1 0 -3.313746 1.150697 0.080044 13 1 0 -2.567966 1.153508 -1.566052 14 1 0 -0.885025 -1.315808 2.320721 15 6 0 1.348771 -1.141906 -0.217762 16 6 0 0.003028 -0.774249 -0.801497 17 6 0 0.003080 0.774280 -0.801476 18 6 0 1.348859 1.141826 -0.217752 19 8 0 2.087236 -0.000071 0.105704 20 1 0 -0.086462 -1.189222 -1.837207 21 1 0 -0.086389 1.189288 -1.837175 22 8 0 1.887854 2.210448 0.017484 23 8 0 1.887659 -2.210578 0.017490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534290 0.000000 3 C 2.453888 1.503730 0.000000 4 C 2.841184 2.393194 1.344125 0.000000 5 C 2.507688 2.578757 2.393193 1.503730 0.000000 6 C 1.525709 2.507682 2.841175 2.453884 1.534293 7 H 2.202822 1.118239 2.188010 3.355279 3.696536 8 H 1.119318 2.180085 3.432065 3.857423 3.271309 9 H 1.119497 2.172591 2.737366 3.253660 3.264114 10 H 3.856390 3.445819 2.175643 1.093708 2.255517 11 H 3.492431 3.696536 3.355278 2.188011 1.118239 12 H 2.182713 3.264098 3.253637 2.737350 2.172590 13 H 2.184580 3.271311 3.857420 3.432063 2.180087 14 H 3.294940 2.255517 1.093708 2.175643 3.445817 15 C 3.834006 2.516528 2.905174 3.392590 3.496015 16 C 2.472941 1.537106 2.455487 2.847952 2.521103 17 C 2.911714 2.521108 2.847954 2.455488 1.537106 18 C 4.264274 3.496024 3.392607 2.905197 2.516548 19 O 4.647786 3.480594 3.420306 3.420308 3.480599 20 H 2.741227 2.193043 3.440667 3.877525 3.308023 21 H 3.338152 3.308027 3.877526 3.440666 2.193041 22 O 5.290163 4.631928 4.314241 3.559534 3.170811 23 O 4.608714 3.170761 3.559471 4.314194 4.631903 6 7 8 9 10 6 C 0.000000 7 H 3.492428 0.000000 8 H 2.184580 2.541213 0.000000 9 H 2.182714 2.514846 1.807160 0.000000 10 H 3.294937 4.333120 4.902741 4.123492 0.000000 11 H 2.202822 4.813916 4.190764 4.171606 2.471343 12 H 1.119497 4.171593 2.928187 2.301202 3.308646 13 H 1.119318 4.190770 2.306807 2.928179 4.238654 14 H 3.856380 2.471340 4.238658 3.308662 2.631619 15 C 4.264262 2.808019 4.142388 4.672096 4.180182 16 C 2.911708 2.192429 2.708981 3.452546 3.860738 17 C 2.472948 3.501606 3.303144 3.934922 3.290922 18 C 3.834024 4.344968 4.735776 5.204230 3.385877 19 O 4.647789 4.022439 5.079002 5.522279 3.933427 20 H 3.338151 2.530701 2.496582 3.754064 4.919494 21 H 2.741233 4.225447 3.423403 4.423400 4.235810 22 O 4.608759 5.520111 5.803217 6.193329 3.714005 23 O 5.290130 3.031320 4.845478 5.308770 5.042595 11 12 13 14 15 11 H 0.000000 12 H 2.514846 0.000000 13 H 2.541208 1.807160 0.000000 14 H 4.333119 4.123465 4.902736 0.000000 15 C 4.344967 5.204208 4.735783 3.385850 0.000000 16 C 3.501603 3.934910 3.303151 3.290922 1.512263 17 C 2.192430 3.452550 2.708998 3.860740 2.413167 18 C 2.808047 4.672114 4.142411 4.180198 2.283732 19 O 4.022454 5.522276 5.079018 3.933421 1.397766 20 H 4.225444 4.423397 3.423416 4.235811 2.164425 21 H 2.530698 3.754071 2.496600 4.919495 3.180668 22 O 3.031388 5.308825 4.845517 5.042643 3.403561 23 O 5.520098 6.193278 5.803213 3.713928 1.219756 16 17 18 19 20 16 C 0.000000 17 C 1.548528 0.000000 18 C 2.413164 1.512265 0.000000 19 O 2.401309 2.401313 1.397767 0.000000 20 H 1.119334 2.221733 3.180655 3.148642 0.000000 21 H 2.221734 1.119334 2.164422 3.148650 2.378510 22 O 3.623770 2.507119 1.219756 2.221246 4.346902 23 O 2.507113 3.623771 3.403565 2.221250 2.894861 21 22 23 21 H 0.000000 22 O 2.894851 0.000000 23 O 4.346923 4.421026 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): 1.3090238 0.8984141 0.6679707 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 474.2944573096 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.159611933729 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.000063306 -0.000011829 -0.000347410 2 6 -0.000225345 0.000008779 0.000445818 3 6 -0.001491987 -0.000031265 0.000534836 4 6 -0.001491760 0.000031104 0.000534791 5 6 -0.000224835 -0.000008818 0.000445849 6 6 0.000063763 0.000012730 -0.000347819 7 1 -0.000016493 0.000002317 0.000037293 8 1 0.000051247 -0.000000413 -0.000028303 9 1 -0.000016819 0.000000876 -0.000069328 10 1 -0.000223002 -0.000028617 0.000004315 11 1 -0.000016376 -0.000002327 0.000037316 12 1 -0.000016771 -0.000000723 -0.000069444 13 1 0.000051374 0.000000434 -0.000028334 14 1 -0.000223038 0.000028616 0.000004305 15 6 0.000438072 0.000014080 -0.000063169 16 6 0.000059540 0.000010342 0.000836071 17 6 0.000059558 -0.000011031 0.000835819 18 6 0.000437809 -0.000014386 -0.000063352 19 8 0.001170979 0.000000000 -0.001774805 20 1 -0.000006614 0.000013408 0.000062208 21 1 -0.000006625 -0.000013497 0.000062180 22 8 0.000781177 -0.000023742 -0.000524257 23 8 0.000782840 0.000023963 -0.000524579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774805 RMS 0.000450386 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 = 0.013822094 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25821 NET REACTION COORDINATE UP TO THIS POINT = 5.41664 # 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 -2.453413 -0.762859 -0.527544 2 6 0 -1.148260 -1.289409 0.085165 3 6 0 -1.003942 -0.672023 1.448403 4 6 0 -1.003896 0.672054 1.448420 5 6 0 -1.148174 1.289484 0.085198 6 6 0 -2.453364 0.763033 -0.527520 7 1 0 -1.138129 -2.406955 0.122458 8 1 0 -2.560491 -1.153426 -1.571007 9 1 0 -3.316873 -1.150578 0.070225 10 1 0 -0.911079 1.315702 2.327761 11 1 0 -1.137974 2.407028 0.122520 12 1 0 -3.316795 1.150787 0.070267 13 1 0 -2.560425 1.153639 -1.570970 14 1 0 -0.911167 -1.315701 2.327727 15 6 0 1.352884 -1.142074 -0.218458 16 6 0 0.003264 -0.774244 -0.792409 17 6 0 0.003316 0.774268 -0.792390 18 6 0 1.352970 1.141991 -0.218449 19 8 0 2.096898 -0.000071 0.091889 20 1 0 -0.087789 -1.187467 -1.829192 21 1 0 -0.087718 1.187522 -1.829164 22 8 0 1.894366 2.210222 0.013077 23 8 0 1.894184 -2.210351 0.013081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534957 0.000000 3 C 2.452261 1.503467 0.000000 4 C 2.839808 2.393041 1.344077 0.000000 5 C 2.508230 2.578894 2.393040 1.503466 0.000000 6 C 1.525892 2.508226 2.839803 2.452259 1.534958 7 H 2.203526 1.118214 2.187721 3.355069 3.696641 8 H 1.119296 2.180778 3.430952 3.856463 3.271921 9 H 1.119471 2.173104 2.734601 3.251349 3.264565 10 H 3.853827 3.445592 2.175534 1.093681 2.255214 11 H 3.493014 3.696641 3.355069 2.187721 1.118213 12 H 2.182853 3.264556 3.251336 2.734592 2.173104 13 H 2.184755 3.271923 3.856461 3.430951 2.180780 14 H 3.291919 2.255214 1.093681 2.175534 3.445591 15 C 3.837608 2.523809 2.924722 3.409392 3.501424 16 C 2.470940 1.536729 2.458891 2.850870 2.520908 17 C 2.910055 2.520911 2.850873 2.458893 1.536730 18 C 4.267616 3.501434 3.409410 2.924742 2.523822 19 O 4.655198 3.491917 3.450631 3.450631 3.491918 20 H 2.733269 2.190834 3.442041 3.878120 3.305238 21 H 3.330873 3.305237 3.878120 3.442041 2.190832 22 O 5.294777 4.637908 4.332168 3.581354 3.179624 23 O 4.614012 3.179590 3.581303 4.332127 4.637886 6 7 8 9 10 6 C 0.000000 7 H 3.493012 0.000000 8 H 2.184755 2.542100 0.000000 9 H 2.182854 2.515578 1.807142 0.000000 10 H 3.291917 4.332793 4.900770 4.119084 0.000000 11 H 2.203526 4.813984 4.191470 4.172157 2.470944 12 H 1.119471 4.172150 2.928340 2.301365 3.303172 13 H 1.119296 4.191474 2.307064 2.928336 4.236356 14 H 3.853821 2.470943 4.236358 3.303180 2.631403 15 C 4.267608 2.814480 4.140534 4.678679 4.201122 16 C 2.910052 2.192147 2.706074 3.450952 3.865146 17 C 2.470943 3.501432 3.300811 3.933546 3.296152 18 C 3.837619 4.349347 4.734293 5.210244 3.411640 19 O 4.655199 4.032298 5.078063 5.534713 3.972193 20 H 3.330877 2.529685 2.486378 3.746482 4.921781 21 H 2.733268 4.222850 3.414863 4.416088 4.239620 22 O 4.614039 5.525063 5.802517 6.201230 3.745457 23 O 5.294755 3.040648 4.844642 5.318035 5.065599 11 12 13 14 15 11 H 0.000000 12 H 2.515578 0.000000 13 H 2.542098 1.807143 0.000000 14 H 4.332793 4.119069 4.900768 0.000000 15 C 4.349341 5.210228 4.734297 3.411617 0.000000 16 C 3.501430 3.933541 3.300816 3.296150 1.512016 17 C 2.192147 3.450954 2.706081 3.865150 2.413110 18 C 2.814495 4.678691 4.140545 4.201141 2.284065 19 O 4.032303 5.534710 5.078071 3.972192 1.397870 20 H 4.222851 4.416091 3.414876 4.239620 2.161496 21 H 2.529684 3.746482 2.486381 4.921782 3.177534 22 O 3.040690 5.318071 4.844661 5.065644 3.403630 23 O 5.525047 6.201195 5.802515 3.745394 1.219767 16 17 18 19 20 16 C 0.000000 17 C 1.548511 0.000000 18 C 2.413108 1.512017 0.000000 19 O 2.400964 2.400966 1.397871 0.000000 20 H 1.119806 2.220735 3.177524 3.142184 0.000000 21 H 2.220735 1.119806 2.161494 3.142191 2.374989 22 O 3.623825 2.507352 1.219767 2.220952 4.343638 23 O 2.507348 3.623826 3.403633 2.220955 2.892832 21 22 23 21 H 0.000000 22 O 2.892823 0.000000 23 O 4.343655 4.420573 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): 1.3086445 0.8940582 0.6657002 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 473.9929705845 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.159853202775 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 0.000070766 -0.000012595 -0.000314700 2 6 -0.000207535 0.000009899 0.000366746 3 6 -0.001072235 -0.000020200 0.000407784 4 6 -0.001072060 0.000020188 0.000407729 5 6 -0.000207220 -0.000009908 0.000366717 6 6 0.000071001 0.000013120 -0.000314891 7 1 -0.000016935 0.000002166 0.000031743 8 1 0.000050600 0.000002850 -0.000017205 9 1 -0.000006909 0.000002559 -0.000070456 10 1 -0.000151718 -0.000017789 0.000007983 11 1 -0.000016868 -0.000002170 0.000031751 12 1 -0.000006872 -0.000002481 -0.000070518 13 1 0.000050663 -0.000002842 -0.000017201 14 1 -0.000151749 0.000017804 0.000007976 15 6 0.000316829 0.000012792 -0.000030728 16 6 0.000027893 0.000005530 0.000666302 17 6 0.000027904 -0.000005968 0.000666113 18 6 0.000316641 -0.000013021 -0.000030837 19 8 0.000773854 -0.000000008 -0.001311871 20 1 -0.000006666 0.000010138 0.000050062 21 1 -0.000006669 -0.000010197 0.000050043 22 8 0.000608134 -0.000042556 -0.000441122 23 8 0.000609153 0.000042689 -0.000441419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311871 RMS 0.000336490 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 = 0.013322887 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 5.67536 # 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 -2.452375 -0.762935 -0.532268 2 6 0 -1.151087 -1.289486 0.090200 3 6 0 -1.019160 -0.671997 1.454360 4 6 0 -1.019112 0.672029 1.454377 5 6 0 -1.150997 1.289561 0.090233 6 6 0 -2.452323 0.763115 -0.532246 7 1 0 -1.141022 -2.406993 0.127870 8 1 0 -2.551725 -1.153482 -1.576499 9 1 0 -3.320162 -1.150707 0.059072 10 1 0 -0.935988 1.315591 2.334750 11 1 0 -1.140856 2.407066 0.127931 12 1 0 -3.320082 1.150928 0.059109 13 1 0 -2.551651 1.153698 -1.576466 14 1 0 -0.936081 -1.315588 2.334717 15 6 0 1.356795 -1.142254 -0.218999 16 6 0 0.003317 -0.774269 -0.782955 17 6 0 0.003370 0.774287 -0.782939 18 6 0 1.356880 1.142168 -0.218992 19 8 0 2.105880 -0.000072 0.078603 20 1 0 -0.089344 -1.185686 -1.820831 21 1 0 -0.089273 1.185733 -1.820806 22 8 0 1.901156 2.209905 0.008076 23 8 0 1.900984 -2.210034 0.008076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535601 0.000000 3 C 2.451339 1.503206 0.000000 4 C 2.839035 2.392892 1.344026 0.000000 5 C 2.508751 2.579046 2.392892 1.503206 0.000000 6 C 1.526050 2.508749 2.839033 2.451338 1.535602 7 H 2.204168 1.118187 2.187381 3.354826 3.696759 8 H 1.119293 2.181323 3.430261 3.855853 3.272383 9 H 1.119422 2.173734 2.733240 3.250242 3.265143 10 H 3.852206 3.445388 2.175433 1.093682 2.254943 11 H 3.493544 3.696759 3.354826 2.187381 1.118187 12 H 2.183006 3.265138 3.250234 2.733236 2.173734 13 H 2.184877 3.272385 3.855852 3.430261 2.181324 14 H 3.290011 2.254943 1.093682 2.175434 3.445388 15 C 3.840806 2.531156 2.943881 3.425893 3.506903 16 C 2.468481 1.536391 2.462011 2.853558 2.520772 17 C 2.908018 2.520774 2.853562 2.462014 1.536391 18 C 4.270595 3.506912 3.425911 2.943897 2.531163 19 O 4.661847 3.502936 3.479952 3.479950 3.502932 20 H 2.724523 2.188632 3.443154 3.878474 3.302441 21 H 3.322933 3.302438 3.878474 3.443155 2.188631 22 O 5.299338 4.644208 4.350327 3.603445 3.188953 23 O 4.619285 3.188932 3.603406 4.350291 4.644189 6 7 8 9 10 6 C 0.000000 7 H 3.493544 0.000000 8 H 2.184877 2.542882 0.000000 9 H 2.183006 2.516275 1.807097 0.000000 10 H 3.290010 4.332435 4.899469 4.116506 0.000000 11 H 2.204168 4.814059 4.192032 4.172753 2.470494 12 H 1.119422 4.172749 2.928462 2.301635 3.299933 13 H 1.119293 4.192035 2.307180 2.928460 4.234877 14 H 3.852203 2.470494 4.234879 3.299938 2.631178 15 C 4.270589 2.821165 4.137567 4.685224 4.221314 16 C 2.908019 2.192009 2.702176 3.449092 3.869095 17 C 2.468481 3.501392 3.297656 3.931978 3.300817 18 C 3.840811 4.353891 4.731810 5.216255 3.436410 19 O 4.661846 4.042038 5.075727 5.546736 4.009256 20 H 3.322942 2.528844 2.474682 3.738107 4.923622 21 H 2.724518 4.220331 3.405184 4.408122 4.242928 22 O 4.619300 5.530366 5.800982 6.209548 3.776586 23 O 5.299324 3.050728 4.842912 5.327771 5.088403 11 12 13 14 15 11 H 0.000000 12 H 2.516276 0.000000 13 H 2.542881 1.807097 0.000000 14 H 4.332435 4.116497 4.899468 0.000000 15 C 4.353883 5.216244 4.731814 3.436393 0.000000 16 C 3.501391 3.931976 3.297662 3.300815 1.511741 17 C 2.192010 3.449092 2.702178 3.869099 2.413072 18 C 2.821171 4.685231 4.137569 4.221334 2.284422 19 O 4.042035 5.546733 5.075730 4.009260 1.397954 20 H 4.220334 4.408130 3.405200 4.242926 2.158488 21 H 2.528845 3.738103 2.474678 4.923623 3.174338 22 O 3.050750 5.327792 4.842916 5.088445 3.403654 23 O 5.530350 6.209524 5.800984 3.776537 1.219778 16 17 18 19 20 16 C 0.000000 17 C 1.548556 0.000000 18 C 2.413072 1.511742 0.000000 19 O 2.400507 2.400508 1.397955 0.000000 20 H 1.120284 2.219755 3.174328 3.135689 0.000000 21 H 2.219755 1.120284 2.158487 3.135696 2.371419 22 O 3.623923 2.507648 1.219778 2.220559 4.340165 23 O 2.507646 3.623923 3.403655 2.220561 2.890605 21 22 23 21 H 0.000000 22 O 2.890596 0.000000 23 O 4.340180 4.419939 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): 1.3082411 0.8897773 0.6634892 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 473.7001765969 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.160025769203 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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 0.000058999 -0.000012784 -0.000219227 2 6 -0.000152470 0.000011906 0.000259276 3 6 -0.000716400 -0.000017536 0.000270576 4 6 -0.000716323 0.000017616 0.000270526 5 6 -0.000152321 -0.000011898 0.000259221 6 6 0.000059087 0.000013024 -0.000219296 7 1 -0.000012471 0.000002311 0.000022359 8 1 0.000037625 0.000004201 -0.000003485 9 1 0.000003195 0.000003787 -0.000054883 10 1 -0.000100041 -0.000014571 -0.000001065 11 1 -0.000012439 -0.000002311 0.000022355 12 1 0.000003218 -0.000003754 -0.000054900 13 1 0.000037642 -0.000004197 -0.000003474 14 1 -0.000100054 0.000014595 -0.000001071 15 6 0.000221042 0.000009355 -0.000009927 16 6 0.000024389 0.000004719 0.000464278 17 6 0.000024391 -0.000004959 0.000464174 18 6 0.000220904 -0.000009511 -0.000009969 19 8 0.000446949 -0.000000013 -0.000840632 20 1 -0.000003610 0.000006762 0.000035173 21 1 -0.000003609 -0.000006795 0.000035164 22 8 0.000415890 -0.000041114 -0.000342461 23 8 0.000416407 0.000041170 -0.000342712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840632 RMS 0.000225622 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 = 0.018349907 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 5.93416 # 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 -2.451185 -0.763009 -0.537095 2 6 0 -1.153974 -1.289564 0.095366 3 6 0 -1.034414 -0.671970 1.460344 4 6 0 -1.034365 0.672005 1.460360 5 6 0 -1.153881 1.289639 0.095397 6 6 0 -2.451132 0.763193 -0.537074 7 1 0 -1.144017 -2.407031 0.133436 8 1 0 -2.542538 -1.153523 -1.582067 9 1 0 -3.323398 -1.150849 0.047543 10 1 0 -0.960786 1.315482 2.341655 11 1 0 -1.143845 2.407105 0.133494 12 1 0 -3.323316 1.151077 0.047578 13 1 0 -2.542462 1.153741 -1.582035 14 1 0 -0.960882 -1.315475 2.341623 15 6 0 1.360641 -1.142433 -0.219368 16 6 0 0.003374 -0.774296 -0.773302 17 6 0 0.003427 0.774310 -0.773289 18 6 0 1.360723 1.142346 -0.219361 19 8 0 2.114166 -0.000072 0.066471 20 1 0 -0.090851 -1.183895 -1.812278 21 1 0 -0.090779 1.183935 -1.812256 22 8 0 1.908269 2.209585 0.002191 23 8 0 1.908104 -2.209714 0.002187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536237 0.000000 3 C 2.450570 1.502958 0.000000 4 C 2.838393 2.392753 1.343975 0.000000 5 C 2.509265 2.579203 2.392753 1.502958 0.000000 6 C 1.526202 2.509265 2.838391 2.450569 1.536237 7 H 2.204792 1.118160 2.187038 3.354581 3.696879 8 H 1.119291 2.181834 3.429664 3.855321 3.272811 9 H 1.119365 2.174381 2.732175 3.249388 3.265743 10 H 3.850794 3.445199 2.175339 1.093690 2.254690 11 H 3.494060 3.696879 3.354581 2.187038 1.118160 12 H 2.183159 3.265740 3.249382 2.732171 2.174381 13 H 2.184986 3.272814 3.855322 3.429664 2.181835 14 H 3.288349 2.254690 1.093690 2.175339 3.445200 15 C 3.843817 2.538502 2.962947 3.442343 3.512389 16 C 2.465924 1.536080 2.465087 2.856210 2.520656 17 C 2.905900 2.520657 2.856214 2.465089 1.536080 18 C 4.273404 3.512398 3.442359 2.962960 2.538505 19 O 4.667847 3.513455 3.508260 3.508256 3.513450 20 H 2.715587 2.186436 3.444189 3.878756 3.299641 21 H 3.314837 3.299636 3.878756 3.444190 2.186436 22 O 5.303959 4.650812 4.369091 3.626224 3.198711 23 O 4.624628 3.198700 3.626195 4.369061 4.650798 6 7 8 9 10 6 C 0.000000 7 H 3.494060 0.000000 8 H 2.184986 2.543638 0.000000 9 H 2.183159 2.516958 1.807037 0.000000 10 H 3.288348 4.332079 4.898318 4.114325 0.000000 11 H 2.204792 4.814136 4.192560 4.173353 2.470046 12 H 1.119365 4.173350 2.928573 2.301926 3.297175 13 H 1.119291 4.192564 2.307264 2.928570 4.233580 14 H 3.850792 2.470046 4.233581 3.297179 2.630957 15 C 4.273401 2.827894 4.134232 4.691645 4.241369 16 C 2.905904 2.191918 2.698070 3.447172 3.872949 17 C 2.465924 3.501386 3.294328 3.930365 3.305366 18 C 3.843819 4.358470 4.728999 5.222162 3.460951 19 O 4.667846 4.051381 5.072772 5.558035 4.045056 20 H 3.314849 2.528047 2.462659 3.729530 4.925326 21 H 2.715581 4.217827 3.395263 4.399988 4.246080 22 O 4.624633 5.535957 5.799142 6.218112 3.808410 23 O 5.303953 3.061307 4.840828 5.337778 5.111815 11 12 13 14 15 11 H 0.000000 12 H 2.516959 0.000000 13 H 2.543637 1.807037 0.000000 14 H 4.332079 4.114318 4.898318 0.000000 15 C 4.358461 5.222155 4.729005 3.460938 0.000000 16 C 3.501386 3.930365 3.294337 3.305364 1.511470 17 C 2.191918 3.447172 2.698071 3.872953 2.413040 18 C 2.827894 4.691648 4.134231 4.241388 2.284779 19 O 4.051374 5.558031 5.072774 4.045062 1.398032 20 H 4.217832 4.399999 3.395284 4.246077 2.155437 21 H 2.528050 3.729525 2.462653 4.925327 3.171104 22 O 3.061315 5.337788 4.840824 5.111851 3.403676 23 O 5.535942 6.218097 5.799149 3.808374 1.219791 16 17 18 19 20 16 C 0.000000 17 C 1.548605 0.000000 18 C 2.413040 1.511470 0.000000 19 O 2.400017 2.400017 1.398032 0.000000 20 H 1.120768 2.218773 3.171096 3.129415 0.000000 21 H 2.218773 1.120768 2.155437 3.129420 2.367830 22 O 3.624025 2.507949 1.219791 2.220160 4.336414 23 O 2.507948 3.624025 3.403676 2.220160 2.887976 21 22 23 21 H 0.000000 22 O 2.887970 0.000000 23 O 4.336426 4.419299 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): 1.3078303 0.8855306 0.6612916 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 473.4116829450 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.160130936265 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 0.000037206 -0.000011728 -0.000109945 2 6 -0.000089701 0.000014340 0.000145218 3 6 -0.000376226 -0.000017627 0.000132491 4 6 -0.000376197 0.000017727 0.000132452 5 6 -0.000089653 -0.000014321 0.000145162 6 6 0.000037221 0.000011783 -0.000109974 7 1 -0.000006991 0.000002476 0.000012030 8 1 0.000020944 0.000004590 0.000008618 9 1 0.000011037 0.000004380 -0.000034072 10 1 -0.000052990 -0.000013832 -0.000014061 11 1 -0.000006983 -0.000002474 0.000012025 12 1 0.000011039 -0.000004373 -0.000034076 13 1 0.000020946 -0.000004592 0.000008618 14 1 -0.000052996 0.000013852 -0.000014064 15 6 0.000132631 0.000000341 0.000005575 16 6 0.000024591 0.000003966 0.000253435 17 6 0.000024583 -0.000004059 0.000253385 18 6 0.000132556 -0.000000453 0.000005578 19 8 0.000167218 -0.000000014 -0.000397598 20 1 -0.000000259 0.000003397 0.000019493 21 1 -0.000000256 -0.000003410 0.000019489 22 8 0.000216049 -0.000039666 -0.000219793 23 8 0.000216230 0.000039701 -0.000219987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397598 RMS 0.000117963 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 = 0.032108062 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 6.19290 # 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 -2.449932 -0.763083 -0.541873 2 6 0 -1.156894 -1.289640 0.100571 3 6 0 -1.049731 -0.671943 1.466273 4 6 0 -1.049682 0.671985 1.466287 5 6 0 -1.156802 1.289717 0.100597 6 6 0 -2.449879 0.763266 -0.541855 7 1 0 -1.147067 -2.407067 0.139026 8 1 0 -2.533287 -1.153569 -1.587520 9 1 0 -3.326520 -1.150989 0.036030 10 1 0 -0.985632 1.315380 2.348396 11 1 0 -1.146894 2.407143 0.139075 12 1 0 -3.326438 1.151219 0.036060 13 1 0 -2.533210 1.153782 -1.587493 14 1 0 -0.985728 -1.315361 2.348370 15 6 0 1.364386 -1.142611 -0.219357 16 6 0 0.003488 -0.774317 -0.763510 17 6 0 0.003541 0.774328 -0.763498 18 6 0 1.364467 1.142521 -0.219347 19 8 0 2.121142 -0.000073 0.057390 20 1 0 -0.092151 -1.182120 -1.803584 21 1 0 -0.092075 1.182154 -1.803565 22 8 0 1.916079 2.209296 -0.005639 23 8 0 1.915920 -2.209427 -0.005653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536862 0.000000 3 C 2.449801 1.502723 0.000000 4 C 2.837751 2.392623 1.343928 0.000000 5 C 2.509770 2.579357 2.392624 1.502723 0.000000 6 C 1.526349 2.509770 2.837750 2.449800 1.536862 7 H 2.205395 1.118132 2.186713 3.354350 3.696997 8 H 1.119288 2.182344 3.429076 3.854798 3.273240 9 H 1.119307 2.175010 2.731090 3.248517 3.266327 10 H 3.849395 3.445022 2.175248 1.093699 2.254453 11 H 3.494557 3.696997 3.354350 2.186713 1.118132 12 H 2.183305 3.266325 3.248512 2.731087 2.175010 13 H 2.185093 3.273243 3.854799 3.429075 2.182344 14 H 3.286702 2.254453 1.093699 2.175248 3.445023 15 C 3.846697 2.545746 2.981751 3.458594 3.517808 16 C 2.463437 1.535800 2.468134 2.858837 2.520553 17 C 2.903839 2.520553 2.858839 2.468135 1.535800 18 C 4.276095 3.517814 3.458605 2.981757 2.545746 19 O 4.672903 3.522835 3.534232 3.534229 3.522831 20 H 2.706777 2.184272 3.445171 3.878998 3.296872 21 H 3.306857 3.296868 3.878997 3.445172 2.184272 22 O 5.308920 4.658003 4.389087 3.650428 3.209284 23 O 4.630347 3.209280 3.650412 4.389070 4.657995 6 7 8 9 10 6 C 0.000000 7 H 3.494557 0.000000 8 H 2.185093 2.544372 0.000000 9 H 2.183305 2.517610 1.806970 0.000000 10 H 3.286701 4.331742 4.897182 4.112149 0.000000 11 H 2.205395 4.814210 4.193076 4.173930 2.469626 12 H 1.119307 4.173927 2.928677 2.302208 3.294423 13 H 1.119288 4.193079 2.307352 2.928675 4.232297 14 H 3.849394 2.469626 4.232298 3.294426 2.630741 15 C 4.276095 2.834551 4.130840 4.697860 4.261181 16 C 2.903843 2.191854 2.694078 3.445302 3.876745 17 C 2.463436 3.501389 3.291094 3.928791 3.309846 18 C 3.846697 4.363004 4.726141 5.227883 3.485132 19 O 4.672902 4.059738 5.069516 5.567951 4.078133 20 H 3.306867 2.527267 2.450846 3.721061 4.926941 21 H 2.706772 4.215350 3.385527 4.391958 4.249114 22 O 4.630347 5.542075 5.797246 6.227206 3.841938 23 O 5.308919 3.072765 4.838655 5.348384 5.136615 11 12 13 14 15 11 H 0.000000 12 H 2.517611 0.000000 13 H 2.544371 1.806970 0.000000 14 H 4.331742 4.112143 4.897182 0.000000 15 C 4.362998 5.227879 4.726148 3.485125 0.000000 16 C 3.501389 3.928792 3.291102 3.309845 1.511220 17 C 2.191854 3.445301 2.694079 3.876748 2.413015 18 C 2.834549 4.697861 4.130839 4.261193 2.285132 19 O 4.059731 5.567949 5.069518 4.078138 1.398092 20 H 4.215354 4.391967 3.385544 4.249112 2.152401 21 H 2.527269 3.721058 2.450843 4.926942 3.167890 22 O 3.072765 5.348387 4.838651 5.136637 3.403722 23 O 5.542066 6.227199 5.797254 3.841919 1.219818 16 17 18 19 20 16 C 0.000000 17 C 1.548645 0.000000 18 C 2.413015 1.511219 0.000000 19 O 2.399539 2.399539 1.398092 0.000000 20 H 1.121251 2.217797 3.167885 3.123959 0.000000 21 H 2.217797 1.121251 2.152401 3.123963 2.364274 22 O 3.624130 2.508243 1.219818 2.219760 4.332123 23 O 2.508243 3.624130 3.403722 2.219760 2.884486 21 22 23 21 H 0.000000 22 O 2.884483 0.000000 23 O 4.332130 4.418723 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): 1.3074250 0.8813060 0.6590897 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 473.1272400340 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.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) = -0.160170356846 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 0.000011851 -0.000010074 -0.000003295 2 6 -0.000026547 0.000016592 0.000031923 3 6 -0.000042403 -0.000018034 -0.000000292 4 6 -0.000042404 0.000018086 -0.000000316 5 6 -0.000026543 -0.000016582 0.000031885 6 6 0.000011847 0.000010055 -0.000003326 7 1 -0.000001397 0.000002587 0.000001780 8 1 0.000003909 0.000004643 0.000019008 9 1 0.000017209 0.000004647 -0.000012656 10 1 -0.000007210 -0.000013497 -0.000026881 11 1 -0.000001393 -0.000002585 0.000001777 12 1 0.000017214 -0.000004652 -0.000012665 13 1 0.000003910 -0.000004650 0.000019007 14 1 -0.000007211 0.000013507 -0.000026877 15 6 0.000051420 -0.000030983 0.000013843 16 6 0.000020662 0.000000715 0.000041418 17 6 0.000020646 -0.000000731 0.000041405 18 6 0.000051376 0.000030864 0.000013851 19 8 -0.000043978 -0.000000003 -0.000039169 20 1 0.000002308 0.000000159 0.000003587 21 1 0.000002306 -0.000000163 0.000003585 22 8 -0.000007774 -0.000056324 -0.000048733 23 8 -0.000007800 0.000056422 -0.000048858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056422 RMS 0.000023788 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 191 Maximum DWI gradient std dev = 0.124602863 at pt 821 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541840 2 6 0 -1.156882 -1.289637 0.100565 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049661 0.671986 1.466234 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147054 -2.407064 0.139018 8 1 0 -2.533278 -1.153571 -1.587454 9 1 0 -3.326443 -1.150988 0.036070 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146881 2.407139 0.139067 12 1 0 -3.326361 1.151219 0.036100 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315364 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121100 -0.000073 0.057346 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916016 2.209289 -0.005606 23 8 0 1.915857 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449722 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579351 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449721 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428975 3.854710 3.273203 9 H 1.119279 2.174944 2.730995 3.248437 3.266280 10 H 3.849289 3.444958 2.175230 1.093657 2.254354 11 H 3.494537 3.696991 3.354331 2.186684 1.118131 12 H 2.183290 3.266278 3.248431 2.730991 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286576 2.254354 1.093657 2.175230 3.444958 15 C 3.846660 2.545734 2.981703 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520552 17 C 2.903831 2.520552 2.858794 2.468083 1.535802 18 C 4.276061 3.517804 3.458564 2.981710 2.545734 19 O 4.672816 3.522784 3.534173 3.534170 3.522780 20 H 2.706796 2.184277 3.445122 3.878954 3.296872 21 H 3.306872 3.296868 3.878954 3.445123 2.184277 22 O 5.308834 4.657945 4.388998 3.650322 3.209209 23 O 4.630250 3.209205 3.650306 4.388980 4.657937 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286575 4.331693 4.897051 4.112041 0.000000 11 H 2.205366 4.814203 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232143 14 H 3.849287 2.469535 4.232144 3.294289 2.630749 15 C 4.276061 2.834538 4.130812 4.697787 4.261101 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463428 3.501385 3.291092 3.928753 3.309739 18 C 3.846660 4.362994 4.726118 5.227817 3.485033 19 O 4.672815 4.059693 5.069434 5.567835 4.078045 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630251 5.542023 5.797179 6.227084 3.841780 23 O 5.308833 3.072687 4.838576 5.348245 5.136497 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897051 0.000000 15 C 4.362988 5.227813 4.726124 3.485026 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694077 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261114 2.285133 19 O 4.059686 5.567832 5.069436 4.078051 1.398060 20 H 4.215352 4.391956 3.385574 4.249004 2.152370 21 H 2.527269 3.721047 2.450883 4.926851 3.167868 22 O 3.072687 5.348248 4.838572 5.136519 3.403707 23 O 5.542014 6.227076 5.797187 3.841761 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123868 0.000000 21 H 2.217795 1.121250 2.152370 3.123872 2.364273 22 O 3.624082 2.508180 1.219788 2.219753 4.332079 23 O 2.508180 3.624081 3.403707 2.219753 2.884426 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418709 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): 1.3074510 0.8813432 0.6591061 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 473.1321314093 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000003 0.000000 0.000000 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) = -0.160170357520 A.U. after 7 cycles NFock= 6 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003210 -0.000000189 -0.000012079 2 6 -0.000007577 -0.000000196 0.000013373 3 6 -0.000039295 0.000000087 0.000015096 4 6 -0.000039307 -0.000000032 0.000015078 5 6 -0.000007590 0.000000208 0.000013338 6 6 0.000003209 0.000000172 -0.000012111 7 1 -0.000000669 -0.000000008 0.000001203 8 1 0.000001977 -0.000000013 -0.000001151 9 1 -0.000000660 -0.000000029 -0.000002455 10 1 -0.000005339 -0.000000019 0.000001430 11 1 -0.000000672 0.000000009 0.000001196 12 1 -0.000000662 0.000000030 -0.000002462 13 1 0.000001980 0.000000006 -0.000001156 14 1 -0.000005336 0.000000025 0.000001433 15 6 0.000009213 -0.000000468 0.000001351 16 6 0.000000401 -0.000000038 0.000025347 17 6 0.000000405 0.000000032 0.000025341 18 6 0.000009207 0.000000454 0.000001385 19 8 0.000018322 -0.000000012 -0.000016025 20 1 -0.000000235 0.000000376 0.000001895 21 1 -0.000000230 -0.000000376 0.000001894 22 8 0.000029809 -0.000000850 -0.000035915 23 8 0.000029840 0.000000830 -0.000036007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039307 RMS 0.000012536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041476 Magnitude of analytic gradient = 0.0001041326 Magnitude of difference = 0.0000000259 Angle between gradients (degrees)= 0.0116 Pt 25 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175147435 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315364 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057344 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672816 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306872 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726118 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306881 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838574 5.348243 5.136497 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385573 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321495431 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357344 A.U. after 4 cycles NFock= 3 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003096 -0.000000191 -0.000012137 2 6 -0.000007601 -0.000000198 0.000013358 3 6 -0.000039244 0.000000083 0.000015194 4 6 -0.000039242 -0.000000029 0.000015176 5 6 -0.000007608 0.000000210 0.000013320 6 6 0.000003096 0.000000174 -0.000012165 7 1 -0.000000671 -0.000000008 0.000001200 8 1 0.000001976 -0.000000012 -0.000001166 9 1 -0.000000681 -0.000000030 -0.000002462 10 1 -0.000005331 -0.000000022 0.000001447 11 1 -0.000000672 0.000000009 0.000001194 12 1 -0.000000679 0.000000030 -0.000002466 13 1 0.000001975 0.000000008 -0.000001168 14 1 -0.000005332 0.000000029 0.000001450 15 6 0.000009154 -0.000000435 0.000001343 16 6 0.000000331 -0.000000034 0.000025269 17 6 0.000000333 0.000000025 0.000025256 18 6 0.000009157 0.000000421 0.000001355 19 8 0.000018276 -0.000000009 -0.000015959 20 1 -0.000000240 0.000000371 0.000001890 21 1 -0.000000239 -0.000000374 0.000001888 22 8 0.000030054 -0.000000786 -0.000035855 23 8 0.000030094 0.000000768 -0.000035960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039244 RMS 0.000012539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041548 Magnitude of analytic gradient = 0.0001041587 Magnitude of difference = 0.0000000590 Angle between gradients (degrees)= 0.0324 Pt 25 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175132050 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121101 -0.000073 0.057344 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981710 2.545734 19 O 4.672816 3.522785 3.534175 3.534171 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291091 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485033 19 O 4.672816 4.059693 5.069434 5.567836 4.078047 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385556 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348244 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227812 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694077 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059686 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797186 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321499913 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357353 A.U. after 2 cycles NFock= 1 Conv=0.49D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003091 -0.000000194 -0.000012122 2 6 -0.000007585 -0.000000199 0.000013347 3 6 -0.000039204 0.000000085 0.000015192 4 6 -0.000039280 -0.000000030 0.000015176 5 6 -0.000007608 0.000000209 0.000013319 6 6 0.000003099 0.000000170 -0.000012180 7 1 -0.000000669 -0.000000008 0.000001201 8 1 0.000001965 -0.000000018 -0.000001158 9 1 -0.000000673 -0.000000024 -0.000002452 10 1 -0.000005346 -0.000000020 0.000001451 11 1 -0.000000676 0.000000009 0.000001195 12 1 -0.000000682 0.000000034 -0.000002475 13 1 0.000001982 0.000000001 -0.000001172 14 1 -0.000005334 0.000000028 0.000001452 15 6 0.000009226 -0.000000441 0.000001304 16 6 0.000000318 -0.000000039 0.000025260 17 6 0.000000329 0.000000041 0.000025271 18 6 0.000009171 0.000000443 0.000001388 19 8 0.000018315 -0.000000016 -0.000016010 20 1 -0.000000243 0.000000376 0.000001888 21 1 -0.000000235 -0.000000372 0.000001889 22 8 0.000030028 -0.000000799 -0.000035850 23 8 0.000030011 0.000000765 -0.000035913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039280 RMS 0.000012536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041548 Magnitude of analytic gradient = 0.0001041301 Magnitude of difference = 0.0000001365 Angle between gradients (degrees)= 0.0739 Pt 25 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175137324 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049709 -0.671943 1.466221 4 6 0 -1.049661 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763265 -0.541822 7 1 0 -1.147052 -2.407064 0.139019 8 1 0 -2.533279 -1.153572 -1.587452 9 1 0 -3.326442 -1.150987 0.036073 10 1 0 -0.985604 1.315384 2.348289 11 1 0 -1.146881 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036099 13 1 0 -2.533200 1.153783 -1.587427 14 1 0 -0.985699 -1.315364 2.348263 15 6 0 1.364387 -1.142611 -0.219355 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763490 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057342 20 1 0 -0.092107 -1.182119 -1.803577 21 1 0 -0.092031 1.182154 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915855 -2.209421 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837681 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273204 9 H 1.119279 2.174944 2.730993 3.248434 3.266280 10 H 3.849287 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266279 3.248432 2.730991 2.174944 13 H 2.185078 3.273205 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458555 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520552 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458564 2.981711 2.545735 19 O 4.672817 3.522785 3.534175 3.534173 3.522782 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306872 3.296869 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630248 3.209203 3.650304 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185079 2.544321 0.000000 9 H 2.183290 2.517552 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112038 0.000000 11 H 2.205366 4.814204 4.193046 4.173891 2.469535 12 H 1.119279 4.173890 2.928644 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928643 4.232142 14 H 3.849287 2.469535 4.232143 3.294287 2.630749 15 C 4.276060 2.834537 4.130813 4.697786 4.261103 16 C 2.903833 2.191852 2.694076 3.445259 3.876654 17 C 2.463427 3.501385 3.291093 3.928753 3.309740 18 C 3.846659 4.362994 4.726119 5.227816 3.485034 19 O 4.672816 4.059693 5.069435 5.567836 4.078050 20 H 3.306880 2.527267 2.450887 3.721049 4.926850 21 H 2.706791 4.215348 3.385559 4.391948 4.249007 22 O 4.630250 5.542022 5.797179 6.227082 3.841780 23 O 5.308830 3.072683 4.838574 5.348242 5.136497 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112035 4.897050 0.000000 15 C 4.362988 5.227813 4.726122 3.485027 0.000000 16 C 3.501385 3.928754 3.291098 3.309738 1.511197 17 C 2.191852 3.445259 2.694075 3.876657 2.413000 18 C 2.834536 4.697787 4.130810 4.261114 2.285133 19 O 4.059687 5.567834 5.069435 4.078054 1.398060 20 H 4.215352 4.391955 3.385571 4.249005 2.152370 21 H 2.527269 3.721046 2.450882 4.926851 3.167868 22 O 3.072686 5.348247 4.838570 5.136518 3.403707 23 O 5.542013 6.227075 5.797184 3.841759 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152369 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332079 23 O 2.508179 3.624081 3.403707 2.219754 2.884426 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321479077 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357311 A.U. after 4 cycles NFock= 3 Conv=0.55D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003099 -0.000000189 -0.000012139 2 6 -0.000007605 -0.000000197 0.000013364 3 6 -0.000039270 0.000000088 0.000015197 4 6 -0.000039209 -0.000000023 0.000015169 5 6 -0.000007611 0.000000210 0.000013310 6 6 0.000003092 0.000000177 -0.000012161 7 1 -0.000000674 -0.000000008 0.000001201 8 1 0.000001982 -0.000000009 -0.000001173 9 1 -0.000000688 -0.000000036 -0.000002467 10 1 -0.000005326 -0.000000024 0.000001444 11 1 -0.000000671 0.000000009 0.000001194 12 1 -0.000000670 0.000000024 -0.000002464 13 1 0.000001970 0.000000009 -0.000001159 14 1 -0.000005334 0.000000026 0.000001453 15 6 0.000009126 -0.000000447 0.000001379 16 6 0.000000330 -0.000000043 0.000025268 17 6 0.000000331 0.000000031 0.000025246 18 6 0.000009178 0.000000424 0.000001354 19 8 0.000018260 -0.000000004 -0.000015934 20 1 -0.000000239 0.000000370 0.000001890 21 1 -0.000000240 -0.000000376 0.000001887 22 8 0.000030045 -0.000000788 -0.000035866 23 8 0.000030123 0.000000774 -0.000035995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039270 RMS 0.000012540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041403 Magnitude of analytic gradient = 0.0001041677 Magnitude of difference = 0.0000001374 Angle between gradients (degrees)= 0.0741 Pt 25 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175131577 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057344 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520552 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981710 2.545734 19 O 4.672816 3.522785 3.534175 3.534171 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485033 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348244 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227812 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059686 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321499771 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357349 A.U. after 4 cycles NFock= 3 Conv=0.51D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000000193 -0.000012138 2 6 -0.000007601 -0.000000199 0.000013353 3 6 -0.000039227 0.000000084 0.000015191 4 6 -0.000039260 -0.000000032 0.000015177 5 6 -0.000007604 0.000000209 0.000013317 6 6 0.000003094 0.000000171 -0.000012164 7 1 -0.000000672 -0.000000008 0.000001200 8 1 0.000001974 -0.000000010 -0.000001158 9 1 -0.000000672 -0.000000027 -0.000002465 10 1 -0.000005338 -0.000000018 0.000001454 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000685 0.000000032 -0.000002464 13 1 0.000001976 0.000000009 -0.000001173 14 1 -0.000005334 0.000000029 0.000001451 15 6 0.000009187 -0.000000473 0.000001352 16 6 0.000000321 -0.000000046 0.000025274 17 6 0.000000325 0.000000033 0.000025264 18 6 0.000009161 0.000000456 0.000001380 19 8 0.000018314 -0.000000008 -0.000015987 20 1 -0.000000240 0.000000372 0.000001889 21 1 -0.000000237 -0.000000375 0.000001889 22 8 0.000030039 -0.000000811 -0.000035871 23 8 0.000030057 0.000000796 -0.000035966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039260 RMS 0.000012540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041589 Magnitude of analytic gradient = 0.0001041690 Magnitude of difference = 0.0000000591 Angle between gradients (degrees)= 0.0320 Pt 25 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175134628 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049709 -0.671944 1.466221 4 6 0 -1.049660 0.671985 1.466235 5 6 0 -1.156789 1.289714 0.100592 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151218 0.036101 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057343 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672816 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294284 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838574 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321496401 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357341 A.U. after 2 cycles NFock= 1 Conv=0.71D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003094 -0.000000192 -0.000012137 2 6 -0.000007601 -0.000000199 0.000013362 3 6 -0.000039280 0.000000084 0.000015201 4 6 -0.000039214 -0.000000029 0.000015175 5 6 -0.000007609 0.000000208 0.000013321 6 6 0.000003096 0.000000174 -0.000012164 7 1 -0.000000671 -0.000000008 0.000001201 8 1 0.000001977 -0.000000011 -0.000001164 9 1 -0.000000680 -0.000000029 -0.000002464 10 1 -0.000005328 -0.000000021 0.000001448 11 1 -0.000000674 0.000000009 0.000001195 12 1 -0.000000677 0.000000030 -0.000002465 13 1 0.000001973 0.000000007 -0.000001167 14 1 -0.000005337 0.000000027 0.000001453 15 6 0.000009146 -0.000000459 0.000001368 16 6 0.000000326 -0.000000040 0.000025266 17 6 0.000000334 0.000000033 0.000025249 18 6 0.000009183 0.000000435 0.000001349 19 8 0.000018233 -0.000000008 -0.000015819 20 1 -0.000000243 0.000000371 0.000001890 21 1 -0.000000240 -0.000000375 0.000001888 22 8 0.000030060 -0.000000795 -0.000035924 23 8 0.000030132 0.000000787 -0.000036061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039280 RMS 0.000012545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041699 Magnitude of analytic gradient = 0.0001042058 Magnitude of difference = 0.0000002200 Angle between gradients (degrees)= 0.1194 Pt 25 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175130116 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763082 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153570 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985602 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036102 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315364 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774326 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121100 -0.000073 0.057347 20 1 0 -0.092106 -1.182120 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005607 23 8 0 1.915857 -2.209420 -0.005622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248437 3.266281 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186684 1.118131 12 H 2.183290 3.266278 3.248430 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981703 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903830 2.520552 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458564 2.981710 2.545734 19 O 4.672816 3.522784 3.534172 3.534169 3.522780 20 H 2.706796 2.184277 3.445122 3.878954 3.296873 21 H 3.306871 3.296868 3.878954 3.445122 2.184277 22 O 5.308833 4.657945 4.388998 3.650321 3.209208 23 O 4.630249 3.209205 3.650307 4.388980 4.657937 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112041 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173888 2.928645 2.302206 3.294285 13 H 1.119259 4.193049 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261101 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291091 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227816 3.485032 19 O 4.672815 4.059692 5.069434 5.567835 4.078044 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385556 4.391947 4.249007 22 O 4.630250 5.542023 5.797177 6.227083 3.841780 23 O 5.308832 3.072686 4.838575 5.348245 5.136497 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112033 4.897050 0.000000 15 C 4.362987 5.227812 4.726124 3.485026 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694077 3.876657 2.413000 18 C 2.834535 4.697786 4.130811 4.261114 2.285133 19 O 4.059685 5.567831 5.069436 4.078050 1.398060 20 H 4.215352 4.391956 3.385575 4.249004 2.152370 21 H 2.527269 3.721047 2.450884 4.926851 3.167868 22 O 3.072685 5.348247 4.838570 5.136520 3.403707 23 O 5.542014 6.227075 5.797186 3.841762 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123868 0.000000 21 H 2.217795 1.121250 2.152370 3.123872 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884424 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321544546 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357447 A.U. after 5 cycles NFock= 4 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003096 -0.000000190 -0.000012136 2 6 -0.000007603 -0.000000198 0.000013354 3 6 -0.000039219 0.000000084 0.000015195 4 6 -0.000039286 -0.000000031 0.000015182 5 6 -0.000007609 0.000000210 0.000013321 6 6 0.000003095 0.000000174 -0.000012172 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001974 -0.000000012 -0.000001162 9 1 -0.000000676 -0.000000028 -0.000002462 10 1 -0.000005342 -0.000000019 0.000001453 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000682 0.000000030 -0.000002468 13 1 0.000001977 0.000000007 -0.000001170 14 1 -0.000005332 0.000000029 0.000001451 15 6 0.000009211 -0.000000495 0.000001323 16 6 0.000000318 -0.000000047 0.000025276 17 6 0.000000321 0.000000037 0.000025276 18 6 0.000009159 0.000000481 0.000001385 19 8 0.000018375 -0.000000014 -0.000016062 20 1 -0.000000240 0.000000374 0.000001889 21 1 -0.000000237 -0.000000373 0.000001889 22 8 0.000030024 -0.000000830 -0.000035843 23 8 0.000030019 0.000000811 -0.000035915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039286 RMS 0.000012540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041985 Magnitude of analytic gradient = 0.0001041650 Magnitude of difference = 0.0000002279 Angle between gradients (degrees)= 0.1240 Pt 25 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175143160 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100592 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057343 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672817 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838574 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219787 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321497661 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357341 A.U. after 5 cycles NFock= 4 Conv=0.33D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000000190 -0.000012136 2 6 -0.000007598 -0.000000199 0.000013358 3 6 -0.000039244 0.000000084 0.000015197 4 6 -0.000039251 -0.000000029 0.000015179 5 6 -0.000007609 0.000000210 0.000013322 6 6 0.000003095 0.000000176 -0.000012166 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001974 -0.000000012 -0.000001164 9 1 -0.000000679 -0.000000030 -0.000002461 10 1 -0.000005335 -0.000000022 0.000001447 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000677 0.000000029 -0.000002468 13 1 0.000001976 0.000000006 -0.000001165 14 1 -0.000005334 0.000000027 0.000001454 15 6 0.000009172 -0.000000411 0.000001324 16 6 0.000000330 -0.000000037 0.000025265 17 6 0.000000336 0.000000029 0.000025257 18 6 0.000009174 0.000000409 0.000001351 19 8 0.000018259 -0.000000010 -0.000015958 20 1 -0.000000242 0.000000373 0.000001890 21 1 -0.000000239 -0.000000375 0.000001888 22 8 0.000030052 -0.000000776 -0.000035858 23 8 0.000030092 0.000000745 -0.000035950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039251 RMS 0.000012539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041713 Magnitude of analytic gradient = 0.0001041578 Magnitude of difference = 0.0000000901 Angle between gradients (degrees)= 0.0490 Pt 25 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175133978 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057343 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672816 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294284 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059686 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321498517 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357348 A.U. after 2 cycles NFock= 1 Conv=0.31D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000000192 -0.000012134 2 6 -0.000007602 -0.000000199 0.000013353 3 6 -0.000039234 0.000000084 0.000015194 4 6 -0.000039251 -0.000000030 0.000015175 5 6 -0.000007613 0.000000209 0.000013317 6 6 0.000003096 0.000000173 -0.000012169 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001974 -0.000000013 -0.000001162 9 1 -0.000000678 -0.000000028 -0.000002461 10 1 -0.000005334 -0.000000021 0.000001449 11 1 -0.000000674 0.000000009 0.000001195 12 1 -0.000000679 0.000000030 -0.000002469 13 1 0.000001977 0.000000006 -0.000001168 14 1 -0.000005332 0.000000028 0.000001452 15 6 0.000009173 -0.000000456 0.000001362 16 6 0.000000321 -0.000000041 0.000025270 17 6 0.000000326 0.000000035 0.000025265 18 6 0.000009158 0.000000447 0.000001386 19 8 0.000018335 -0.000000010 -0.000016041 20 1 -0.000000239 0.000000373 0.000001889 21 1 -0.000000236 -0.000000374 0.000001888 22 8 0.000030033 -0.000000803 -0.000035847 23 8 0.000030056 0.000000780 -0.000035945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039251 RMS 0.000012539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041590 Magnitude of analytic gradient = 0.0001041609 Magnitude of difference = 0.0000001005 Angle between gradients (degrees)= 0.0553 Pt 25 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175135510 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100592 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587452 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315364 2.348263 15 6 0 1.364387 -1.142611 -0.219355 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057342 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915855 -2.209420 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730991 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672817 3.522786 3.534176 3.534173 3.522782 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306872 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650320 3.209207 23 O 4.630248 3.209203 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517552 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849287 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726118 5.227817 3.485034 19 O 4.672816 4.059694 5.069434 5.567836 4.078049 20 H 3.306881 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542022 5.797178 6.227082 3.841779 23 O 5.308831 3.072684 4.838574 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726123 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567833 5.069436 4.078054 1.398060 20 H 4.215352 4.391956 3.385573 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136518 3.403707 23 O 5.542013 6.227075 5.797185 3.841759 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123870 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332079 23 O 2.508179 3.624081 3.403707 2.219754 2.884426 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321480729 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357300 A.U. after 4 cycles NFock= 3 Conv=0.43D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000000191 -0.000012135 2 6 -0.000007596 -0.000000198 0.000013360 3 6 -0.000039245 0.000000085 0.000015196 4 6 -0.000039244 -0.000000029 0.000015176 5 6 -0.000007604 0.000000209 0.000013321 6 6 0.000003094 0.000000175 -0.000012164 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001975 -0.000000011 -0.000001164 9 1 -0.000000679 -0.000000030 -0.000002462 10 1 -0.000005336 -0.000000021 0.000001449 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000677 0.000000029 -0.000002466 13 1 0.000001974 0.000000007 -0.000001166 14 1 -0.000005335 0.000000027 0.000001453 15 6 0.000009177 -0.000000442 0.000001316 16 6 0.000000328 -0.000000040 0.000025263 17 6 0.000000333 0.000000032 0.000025254 18 6 0.000009179 0.000000425 0.000001340 19 8 0.000018248 -0.000000008 -0.000015902 20 1 -0.000000243 0.000000372 0.000001890 21 1 -0.000000241 -0.000000374 0.000001888 22 8 0.000030051 -0.000000789 -0.000035873 23 8 0.000030091 0.000000772 -0.000035970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039245 RMS 0.000012539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041582 Magnitude of analytic gradient = 0.0001041563 Magnitude of difference = 0.0000001133 Angle between gradients (degrees)= 0.0623 Pt 25 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175130907 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057344 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672816 3.522785 3.534175 3.534171 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294284 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059686 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321500240 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357352 A.U. after 4 cycles NFock= 3 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000000191 -0.000012136 2 6 -0.000007601 -0.000000198 0.000013354 3 6 -0.000039237 0.000000084 0.000015194 4 6 -0.000039251 -0.000000030 0.000015176 5 6 -0.000007609 0.000000209 0.000013317 6 6 0.000003096 0.000000175 -0.000012166 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001974 -0.000000012 -0.000001162 9 1 -0.000000677 -0.000000029 -0.000002462 10 1 -0.000005335 -0.000000021 0.000001449 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000680 0.000000030 -0.000002467 13 1 0.000001976 0.000000007 -0.000001168 14 1 -0.000005333 0.000000028 0.000001451 15 6 0.000009173 -0.000000469 0.000001357 16 6 0.000000320 -0.000000044 0.000025273 17 6 0.000000323 0.000000034 0.000025266 18 6 0.000009162 0.000000460 0.000001381 19 8 0.000018322 -0.000000011 -0.000015989 20 1 -0.000000240 0.000000373 0.000001889 21 1 -0.000000237 -0.000000374 0.000001888 22 8 0.000030037 -0.000000813 -0.000035871 23 8 0.000030066 0.000000792 -0.000035968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039251 RMS 0.000012541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041590 Magnitude of analytic gradient = 0.0001041734 Magnitude of difference = 0.0000000575 Angle between gradients (degrees)= 0.0306 Pt 25 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175134764 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049709 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100592 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057343 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672817 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321495905 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357337 A.U. after 2 cycles NFock= 1 Conv=0.73D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000000191 -0.000012137 2 6 -0.000007597 -0.000000199 0.000013360 3 6 -0.000039253 0.000000083 0.000015198 4 6 -0.000039241 -0.000000030 0.000015178 5 6 -0.000007603 0.000000209 0.000013323 6 6 0.000003094 0.000000174 -0.000012164 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001975 -0.000000011 -0.000001164 9 1 -0.000000679 -0.000000030 -0.000002463 10 1 -0.000005336 -0.000000021 0.000001450 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000678 0.000000029 -0.000002465 13 1 0.000001974 0.000000008 -0.000001166 14 1 -0.000005337 0.000000027 0.000001453 15 6 0.000009170 -0.000000455 0.000001339 16 6 0.000000328 -0.000000041 0.000025262 17 6 0.000000333 0.000000033 0.000025250 18 6 0.000009176 0.000000436 0.000001357 19 8 0.000018224 -0.000000007 -0.000015800 20 1 -0.000000243 0.000000372 0.000001890 21 1 -0.000000241 -0.000000375 0.000001889 22 8 0.000030071 -0.000000796 -0.000035943 23 8 0.000030114 0.000000783 -0.000036042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039253 RMS 0.000012544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041708 Magnitude of analytic gradient = 0.0001041991 Magnitude of difference = 0.0000002218 Angle between gradients (degrees)= 0.1210 Pt 25 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175130199 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049709 -0.671944 1.466221 4 6 0 -1.049660 0.671985 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985602 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151218 0.036101 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121100 -0.000073 0.057347 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916015 2.209290 -0.005607 23 8 0 1.915856 -2.209420 -0.005621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186684 1.118131 12 H 2.183290 3.266278 3.248430 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981703 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458564 2.981710 2.545734 19 O 4.672816 3.522784 3.534172 3.534169 3.522780 20 H 2.706796 2.184277 3.445122 3.878954 3.296873 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657945 4.388998 3.650322 3.209208 23 O 4.630249 3.209204 3.650306 4.388980 4.657937 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112041 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173888 2.928645 2.302206 3.294284 13 H 1.119259 4.193049 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834537 4.130812 4.697786 4.261101 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291091 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227816 3.485033 19 O 4.672815 4.059692 5.069434 5.567834 4.078044 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630250 5.542023 5.797178 6.227083 3.841780 23 O 5.308832 3.072686 4.838575 5.348244 5.136497 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112033 4.897050 0.000000 15 C 4.362987 5.227812 4.726124 3.485026 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694077 3.876657 2.413000 18 C 2.834535 4.697786 4.130811 4.261114 2.285133 19 O 4.059685 5.567831 5.069436 4.078050 1.398060 20 H 4.215352 4.391956 3.385574 4.249004 2.152370 21 H 2.527269 3.721047 2.450884 4.926851 3.167868 22 O 3.072686 5.348247 4.838570 5.136520 3.403707 23 O 5.542014 6.227075 5.797186 3.841762 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123868 0.000000 21 H 2.217795 1.121250 2.152370 3.123872 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321546425 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357457 A.U. after 5 cycles NFock= 4 Conv=0.37D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003096 -0.000000191 -0.000012138 2 6 -0.000007605 -0.000000199 0.000013355 3 6 -0.000039240 0.000000083 0.000015197 4 6 -0.000039265 -0.000000031 0.000015180 5 6 -0.000007614 0.000000209 0.000013320 6 6 0.000003097 0.000000173 -0.000012172 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001974 -0.000000013 -0.000001162 9 1 -0.000000677 -0.000000028 -0.000002462 10 1 -0.000005336 -0.000000020 0.000001450 11 1 -0.000000674 0.000000009 0.000001195 12 1 -0.000000681 0.000000031 -0.000002469 13 1 0.000001978 0.000000006 -0.000001170 14 1 -0.000005333 0.000000028 0.000001452 15 6 0.000009189 -0.000000495 0.000001346 16 6 0.000000316 -0.000000046 0.000025279 17 6 0.000000322 0.000000039 0.000025275 18 6 0.000009167 0.000000488 0.000001378 19 8 0.000018384 -0.000000011 -0.000016073 20 1 -0.000000240 0.000000373 0.000001889 21 1 -0.000000236 -0.000000374 0.000001888 22 8 0.000030015 -0.000000835 -0.000035834 23 8 0.000030034 0.000000811 -0.000035924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039265 RMS 0.000012541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041974 Magnitude of analytic gradient = 0.0001041692 Magnitude of difference = 0.0000002308 Angle between gradients (degrees)= 0.1260 Pt 25 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175144279 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049709 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100592 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057343 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730991 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672817 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306872 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838574 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219787 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321497377 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357340 A.U. after 5 cycles NFock= 4 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003095 -0.000000190 -0.000012137 2 6 -0.000007598 -0.000000199 0.000013359 3 6 -0.000039245 0.000000084 0.000015197 4 6 -0.000039250 -0.000000030 0.000015179 5 6 -0.000007607 0.000000210 0.000013321 6 6 0.000003095 0.000000176 -0.000012166 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001975 -0.000000012 -0.000001164 9 1 -0.000000679 -0.000000030 -0.000002462 10 1 -0.000005335 -0.000000021 0.000001449 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000677 0.000000029 -0.000002467 13 1 0.000001975 0.000000007 -0.000001165 14 1 -0.000005334 0.000000027 0.000001453 15 6 0.000009172 -0.000000415 0.000001328 16 6 0.000000330 -0.000000037 0.000025266 17 6 0.000000336 0.000000029 0.000025255 18 6 0.000009173 0.000000402 0.000001347 19 8 0.000018256 -0.000000009 -0.000015959 20 1 -0.000000242 0.000000373 0.000001889 21 1 -0.000000240 -0.000000375 0.000001888 22 8 0.000030053 -0.000000770 -0.000035853 23 8 0.000030091 0.000000750 -0.000035953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039250 RMS 0.000012539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041715 Magnitude of analytic gradient = 0.0001041574 Magnitude of difference = 0.0000000928 Angle between gradients (degrees)= 0.0505 Pt 25 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175133905 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057343 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672816 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294284 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291091 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059686 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321498666 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357352 A.U. after 2 cycles NFock= 1 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003094 -0.000000193 -0.000012129 2 6 -0.000007600 -0.000000199 0.000013350 3 6 -0.000039225 0.000000084 0.000015193 4 6 -0.000039260 -0.000000030 0.000015176 5 6 -0.000007616 0.000000209 0.000013319 6 6 0.000003098 0.000000172 -0.000012173 7 1 -0.000000671 -0.000000008 0.000001200 8 1 0.000001970 -0.000000015 -0.000001161 9 1 -0.000000676 -0.000000026 -0.000002458 10 1 -0.000005335 -0.000000021 0.000001449 11 1 -0.000000675 0.000000009 0.000001195 12 1 -0.000000681 0.000000032 -0.000002472 13 1 0.000001980 0.000000004 -0.000001170 14 1 -0.000005330 0.000000028 0.000001452 15 6 0.000009183 -0.000000453 0.000001348 16 6 0.000000320 -0.000000040 0.000025267 17 6 0.000000327 0.000000036 0.000025268 18 6 0.000009149 0.000000449 0.000001405 19 8 0.000018336 -0.000000012 -0.000016040 20 1 -0.000000240 0.000000374 0.000001889 21 1 -0.000000235 -0.000000373 0.000001888 22 8 0.000030042 -0.000000804 -0.000035862 23 8 0.000030046 0.000000777 -0.000035935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039260 RMS 0.000012540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041590 Magnitude of analytic gradient = 0.0001041626 Magnitude of difference = 0.0000001113 Angle between gradients (degrees)= 0.0612 Pt 25 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175135530 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049709 -0.671944 1.466221 4 6 0 -1.049661 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100592 6 6 0 -2.449842 0.763265 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533279 -1.153571 -1.587452 9 1 0 -3.326442 -1.150987 0.036072 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036100 13 1 0 -2.533200 1.153783 -1.587426 14 1 0 -0.985699 -1.315364 2.348263 15 6 0 1.364387 -1.142611 -0.219355 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763490 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057342 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182154 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915855 -2.209420 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730993 3.248435 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248432 2.730991 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458555 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520552 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672817 3.522786 3.534176 3.534173 3.522782 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306872 3.296868 3.878954 3.445122 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630248 3.209203 3.650304 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517552 1.806916 0.000000 10 H 3.286575 4.331693 4.897050 4.112039 0.000000 11 H 2.205366 4.814204 4.193046 4.173891 2.469535 12 H 1.119279 4.173889 2.928644 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928643 4.232142 14 H 3.849287 2.469535 4.232143 3.294287 2.630749 15 C 4.276061 2.834537 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694076 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726118 5.227816 3.485034 19 O 4.672816 4.059694 5.069434 5.567836 4.078049 20 H 3.306881 2.527267 2.450887 3.721049 4.926850 21 H 2.706791 4.215348 3.385558 4.391947 4.249007 22 O 4.630249 5.542022 5.797179 6.227082 3.841779 23 O 5.308831 3.072684 4.838575 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112035 4.897050 0.000000 15 C 4.362988 5.227813 4.726123 3.485027 0.000000 16 C 3.501385 3.928754 3.291099 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567834 5.069436 4.078054 1.398060 20 H 4.215352 4.391956 3.385572 4.249005 2.152370 21 H 2.527269 3.721046 2.450882 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136518 3.403707 23 O 5.542013 6.227075 5.797184 3.841759 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152369 3.123870 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332079 23 O 2.508179 3.624081 3.403707 2.219754 2.884426 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321481308 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357307 A.U. after 4 cycles NFock= 3 Conv=0.45D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003096 -0.000000190 -0.000012136 2 6 -0.000007596 -0.000000198 0.000013364 3 6 -0.000039254 0.000000086 0.000015198 4 6 -0.000039236 -0.000000028 0.000015175 5 6 -0.000007603 0.000000210 0.000013318 6 6 0.000003093 0.000000176 -0.000012163 7 1 -0.000000673 -0.000000008 0.000001201 8 1 0.000001978 -0.000000011 -0.000001168 9 1 -0.000000682 -0.000000032 -0.000002464 10 1 -0.000005335 -0.000000021 0.000001448 11 1 -0.000000672 0.000000009 0.000001194 12 1 -0.000000674 0.000000027 -0.000002464 13 1 0.000001972 0.000000008 -0.000001163 14 1 -0.000005337 0.000000027 0.000001454 15 6 0.000009165 -0.000000443 0.000001328 16 6 0.000000329 -0.000000041 0.000025266 17 6 0.000000333 0.000000031 0.000025252 18 6 0.000009191 0.000000427 0.000001323 19 8 0.000018247 -0.000000007 -0.000015903 20 1 -0.000000243 0.000000372 0.000001890 21 1 -0.000000241 -0.000000375 0.000001888 22 8 0.000030043 -0.000000791 -0.000035863 23 8 0.000030100 0.000000772 -0.000035978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039254 RMS 0.000012539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041593 Magnitude of analytic gradient = 0.0001041557 Magnitude of difference = 0.0000001224 Angle between gradients (degrees)= 0.0673 Pt 25 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175130903 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541822 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587426 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057344 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468084 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672816 3.522785 3.534175 3.534171 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059686 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321500273 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357350 A.U. after 4 cycles NFock= 3 Conv=0.47D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003096 -0.000000193 -0.000012137 2 6 -0.000007602 -0.000000198 0.000013354 3 6 -0.000039235 0.000000084 0.000015194 4 6 -0.000039253 -0.000000030 0.000015176 5 6 -0.000007608 0.000000209 0.000013317 6 6 0.000003095 0.000000173 -0.000012165 7 1 -0.000000672 -0.000000008 0.000001200 8 1 0.000001974 -0.000000011 -0.000001161 9 1 -0.000000675 -0.000000028 -0.000002463 10 1 -0.000005335 -0.000000020 0.000001450 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000682 0.000000030 -0.000002465 13 1 0.000001976 0.000000008 -0.000001170 14 1 -0.000005333 0.000000029 0.000001451 15 6 0.000009177 -0.000000472 0.000001356 16 6 0.000000320 -0.000000044 0.000025274 17 6 0.000000323 0.000000034 0.000025265 18 6 0.000009159 0.000000456 0.000001381 19 8 0.000018322 -0.000000009 -0.000015989 20 1 -0.000000240 0.000000372 0.000001889 21 1 -0.000000237 -0.000000374 0.000001888 22 8 0.000030040 -0.000000809 -0.000035871 23 8 0.000030063 0.000000794 -0.000035968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039253 RMS 0.000012541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041592 Magnitude of analytic gradient = 0.0001041736 Magnitude of difference = 0.0000000576 Angle between gradients (degrees)= 0.0307 Pt 25 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175134762 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049709 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100592 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985603 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121102 -0.000073 0.057343 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005605 23 8 0 1.915856 -2.209420 -0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186683 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981704 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458565 2.981711 2.545734 19 O 4.672817 3.522785 3.534175 3.534172 3.522781 20 H 2.706795 2.184277 3.445122 3.878954 3.296872 21 H 3.306871 3.296868 3.878954 3.445123 2.184276 22 O 5.308833 4.657944 4.388997 3.650321 3.209208 23 O 4.630249 3.209204 3.650305 4.388979 4.657936 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294285 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834538 4.130812 4.697786 4.261102 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227817 3.485034 19 O 4.672816 4.059693 5.069434 5.567836 4.078048 20 H 3.306882 2.527267 2.450886 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630249 5.542023 5.797178 6.227082 3.841779 23 O 5.308831 3.072685 4.838575 5.348243 5.136496 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112034 4.897050 0.000000 15 C 4.362988 5.227813 4.726124 3.485027 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694076 3.876657 2.413000 18 C 2.834535 4.697787 4.130811 4.261115 2.285133 19 O 4.059687 5.567833 5.069436 4.078053 1.398060 20 H 4.215352 4.391956 3.385574 4.249004 2.152370 21 H 2.527269 3.721046 2.450883 4.926851 3.167868 22 O 3.072685 5.348246 4.838570 5.136519 3.403707 23 O 5.542013 6.227075 5.797185 3.841760 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123867 0.000000 21 H 2.217795 1.121250 2.152370 3.123871 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884425 21 22 23 21 H 0.000000 22 O 2.884422 0.000000 23 O 4.332086 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321496007 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357334 A.U. after 2 cycles NFock= 1 Conv=0.71D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003094 -0.000000191 -0.000012135 2 6 -0.000007596 -0.000000199 0.000013360 3 6 -0.000039258 0.000000084 0.000015199 4 6 -0.000039236 -0.000000030 0.000015177 5 6 -0.000007604 0.000000209 0.000013323 6 6 0.000003095 0.000000174 -0.000012165 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001974 -0.000000012 -0.000001163 9 1 -0.000000678 -0.000000029 -0.000002462 10 1 -0.000005335 -0.000000021 0.000001449 11 1 -0.000000673 0.000000009 0.000001195 12 1 -0.000000678 0.000000030 -0.000002466 13 1 0.000001974 0.000000007 -0.000001167 14 1 -0.000005338 0.000000027 0.000001453 15 6 0.000009166 -0.000000455 0.000001344 16 6 0.000000327 -0.000000040 0.000025262 17 6 0.000000333 0.000000033 0.000025250 18 6 0.000009180 0.000000437 0.000001350 19 8 0.000018226 -0.000000009 -0.000015804 20 1 -0.000000243 0.000000372 0.000001890 21 1 -0.000000241 -0.000000374 0.000001889 22 8 0.000030066 -0.000000797 -0.000035933 23 8 0.000030117 0.000000783 -0.000036046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039258 RMS 0.000012544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041707 Magnitude of analytic gradient = 0.0001041972 Magnitude of difference = 0.0000002171 Angle between gradients (degrees)= 0.1185 Pt 25 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175130383 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449895 -0.763083 -0.541839 2 6 0 -1.156881 -1.289637 0.100566 3 6 0 -1.049710 -0.671944 1.466221 4 6 0 -1.049660 0.671986 1.466235 5 6 0 -1.156789 1.289714 0.100591 6 6 0 -2.449842 0.763266 -0.541821 7 1 0 -1.147053 -2.407064 0.139019 8 1 0 -2.533278 -1.153571 -1.587453 9 1 0 -3.326443 -1.150988 0.036071 10 1 0 -0.985602 1.315384 2.348289 11 1 0 -1.146880 2.407140 0.139067 12 1 0 -3.326360 1.151219 0.036101 13 1 0 -2.533201 1.153784 -1.587425 14 1 0 -0.985699 -1.315365 2.348263 15 6 0 1.364387 -1.142611 -0.219354 16 6 0 0.003514 -0.774315 -0.763503 17 6 0 0.003567 0.774327 -0.763491 18 6 0 1.364468 1.142521 -0.219344 19 8 0 2.121100 -0.000073 0.057347 20 1 0 -0.092106 -1.182119 -1.803577 21 1 0 -0.092031 1.182153 -1.803558 22 8 0 1.916014 2.209290 -0.005607 23 8 0 1.915856 -2.209420 -0.005621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536824 0.000000 3 C 2.449721 1.502680 0.000000 4 C 2.837682 2.392595 1.343929 0.000000 5 C 2.509744 2.579352 2.392595 1.502680 0.000000 6 C 1.526348 2.509745 2.837681 2.449720 1.536824 7 H 2.205366 1.118131 2.186684 3.354330 3.696991 8 H 1.119259 2.182290 3.428974 3.854709 3.273203 9 H 1.119279 2.174944 2.730994 3.248436 3.266280 10 H 3.849288 3.444958 2.175230 1.093657 2.254353 11 H 3.494537 3.696991 3.354331 2.186684 1.118131 12 H 2.183290 3.266278 3.248431 2.730990 2.174944 13 H 2.185079 3.273206 3.854710 3.428974 2.182290 14 H 3.286575 2.254353 1.093657 2.175230 3.444958 15 C 3.846659 2.545734 2.981703 3.458554 3.517798 16 C 2.463428 1.535802 2.468082 2.858792 2.520551 17 C 2.903831 2.520551 2.858794 2.468083 1.535802 18 C 4.276061 3.517803 3.458564 2.981710 2.545734 19 O 4.672816 3.522784 3.534172 3.534169 3.522780 20 H 2.706796 2.184277 3.445122 3.878954 3.296873 21 H 3.306872 3.296868 3.878954 3.445123 2.184277 22 O 5.308833 4.657945 4.388998 3.650322 3.209208 23 O 4.630249 3.209204 3.650306 4.388980 4.657937 6 7 8 9 10 6 C 0.000000 7 H 3.494537 0.000000 8 H 2.185078 2.544321 0.000000 9 H 2.183290 2.517551 1.806916 0.000000 10 H 3.286574 4.331693 4.897050 4.112040 0.000000 11 H 2.205366 4.814204 4.193045 4.173892 2.469535 12 H 1.119279 4.173889 2.928645 2.302206 3.294284 13 H 1.119259 4.193048 2.307355 2.928642 4.232142 14 H 3.849286 2.469535 4.232143 3.294288 2.630749 15 C 4.276061 2.834537 4.130812 4.697786 4.261101 16 C 2.903834 2.191852 2.694075 3.445259 3.876654 17 C 2.463427 3.501385 3.291092 3.928753 3.309739 18 C 3.846659 4.362994 4.726117 5.227816 3.485033 19 O 4.672815 4.059692 5.069434 5.567834 4.078044 20 H 3.306882 2.527267 2.450887 3.721049 4.926850 21 H 2.706791 4.215348 3.385557 4.391947 4.249007 22 O 4.630250 5.542023 5.797178 6.227083 3.841780 23 O 5.308832 3.072686 4.838575 5.348244 5.136497 11 12 13 14 15 11 H 0.000000 12 H 2.517553 0.000000 13 H 2.544320 1.806916 0.000000 14 H 4.331693 4.112033 4.897050 0.000000 15 C 4.362987 5.227812 4.726124 3.485026 0.000000 16 C 3.501385 3.928754 3.291100 3.309738 1.511197 17 C 2.191852 3.445259 2.694077 3.876657 2.413000 18 C 2.834535 4.697786 4.130811 4.261114 2.285133 19 O 4.059685 5.567831 5.069436 4.078050 1.398060 20 H 4.215352 4.391956 3.385574 4.249005 2.152370 21 H 2.527269 3.721047 2.450883 4.926851 3.167868 22 O 3.072686 5.348247 4.838570 5.136520 3.403707 23 O 5.542014 6.227075 5.797186 3.841762 1.219788 16 17 18 19 20 16 C 0.000000 17 C 1.548642 0.000000 18 C 2.413000 1.511197 0.000000 19 O 2.399462 2.399462 1.398060 0.000000 20 H 1.121250 2.217795 3.167863 3.123868 0.000000 21 H 2.217795 1.121250 2.152370 3.123872 2.364273 22 O 3.624081 2.508179 1.219788 2.219754 4.332078 23 O 2.508179 3.624081 3.403707 2.219754 2.884424 21 22 23 21 H 0.000000 22 O 2.884421 0.000000 23 O 4.332085 4.418710 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): 1.3074508 0.8813436 0.6591062 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 473.1321544844 Hartrees. Integral buffers will 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\shp13\Year 3 Computuational\part 3\TS_guess_endo_IRC_100.chk" B after Tr= 0.000000 0.000000 0.000000 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) = -0.160170357452 A.U. after 5 cycles NFock= 4 Conv=0.36D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003097 -0.000000191 -0.000012137 2 6 -0.000007606 -0.000000199 0.000013355 3 6 -0.000039235 0.000000084 0.000015196 4 6 -0.000039270 -0.000000030 0.000015180 5 6 -0.000007614 0.000000210 0.000013320 6 6 0.000003097 0.000000174 -0.000012172 7 1 -0.000000672 -0.000000008 0.000001201 8 1 0.000001975 -0.000000012 -0.000001163 9 1 -0.000000678 -0.000000029 -0.000002463 10 1 -0.000005336 -0.000000021 0.000001450 11 1 -0.000000674 0.000000009 0.000001195 12 1 -0.000000680 0.000000030 -0.000002468 13 1 0.000001977 0.000000007 -0.000001169 14 1 -0.000005331 0.000000028 0.000001451 15 6 0.000009193 -0.000000496 0.000001342 16 6 0.000000317 -0.000000046 0.000025278 17 6 0.000000322 0.000000038 0.000025274 18 6 0.000009164 0.000000484 0.000001383 19 8 0.000018381 -0.000000011 -0.000016070 20 1 -0.000000239 0.000000374 0.000001889 21 1 -0.000000236 -0.000000374 0.000001888 22 8 0.000030019 -0.000000832 -0.000035838 23 8 0.000030032 0.000000811 -0.000035923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039270 RMS 0.000012540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0001041960 Magnitude of analytic gradient = 0.0001041692 Magnitude of difference = 0.0000002249 Angle between gradients (degrees)= 0.1228 Pt 25 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 191 Maximum DWI gradient std dev = 0.175144023 at pt 270 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Mon Oct 19 13:34:29 2015. Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1