Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3992. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ ENDO_TS_QST2_AM1_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall) am1 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------------------- Endo_TS_QST2_AM1_irc -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.15279 0.00293 0.21888 C -1.46723 -1.13795 -0.24308 O -1.95092 -2.21701 0.05933 C -0.27813 -0.70486 -1.02829 H 0.13783 -1.35031 -1.80605 C -0.27532 0.70361 -1.02758 H 0.14766 1.34736 -1.8029 C -1.46387 1.14133 -0.24461 O -1.94471 2.22214 0.05616 C 0.83956 0.68791 1.43941 H 0.33731 1.23677 2.25052 C 1.29833 1.35516 0.30591 H 1.14362 2.44203 0.20618 C 2.40234 0.76803 -0.50499 H 2.36175 1.16287 -1.55483 H 3.37366 1.13077 -0.06543 C 2.4017 -0.75484 -0.52166 H 2.34806 -1.12613 -1.57958 H 3.37791 -1.12788 -0.10219 C 1.30627 -1.35935 0.28848 H 1.16087 -2.4464 0.17688 C 0.84476 -0.70931 1.43082 H 0.34819 -1.27191 2.23598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.152794 0.002927 0.218880 2 6 0 -1.467225 -1.137953 -0.243077 3 8 0 -1.950922 -2.217012 0.059331 4 6 0 -0.278126 -0.704864 -1.028288 5 1 0 0.137830 -1.350306 -1.806050 6 6 0 -0.275320 0.703610 -1.027580 7 1 0 0.147660 1.347358 -1.802898 8 6 0 -1.463868 1.141330 -0.244611 9 8 0 -1.944707 2.222144 0.056157 10 6 0 0.839558 0.687913 1.439411 11 1 0 0.337309 1.236767 2.250523 12 6 0 1.298334 1.355157 0.305911 13 1 0 1.143619 2.442033 0.206176 14 6 0 2.402339 0.768030 -0.504991 15 1 0 2.361746 1.162870 -1.554833 16 1 0 3.373657 1.130773 -0.065428 17 6 0 2.401701 -0.754839 -0.521661 18 1 0 2.348059 -1.126132 -1.579580 19 1 0 3.377907 -1.127876 -0.102191 20 6 0 1.306271 -1.359353 0.288482 21 1 0 1.160870 -2.446400 0.176877 22 6 0 0.844760 -0.709305 1.430818 23 1 0 0.348185 -1.271913 2.235980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408906 0.000000 3 O 2.234801 1.220566 0.000000 4 C 2.360249 1.489322 2.503548 0.000000 5 H 3.343432 2.250373 2.931503 1.092945 0.000000 6 C 2.359985 2.329686 3.538227 1.408477 2.235012 7 H 3.344723 3.349278 4.536152 2.234486 2.697684 8 C 1.409044 2.279286 3.407061 2.329928 3.348399 9 O 2.234883 3.407020 4.439161 3.538487 4.535105 10 C 3.303494 3.389071 4.257932 3.046077 3.896123 11 H 3.442462 3.887632 4.686781 3.859960 4.815446 12 C 3.707612 3.763682 4.835169 2.917019 3.623076 13 H 4.100700 4.453609 5.595038 3.667182 4.409365 14 C 4.675319 4.321446 5.308466 3.102926 3.362752 15 H 4.987243 4.655696 5.712113 3.276371 3.365259 16 H 5.647524 5.349095 6.290816 4.199069 4.433519 17 C 4.676113 3.897817 4.628264 2.727754 2.670084 18 H 4.976636 4.042619 4.728349 2.716291 2.233082 19 H 5.654242 4.847190 5.441390 3.795151 3.667521 20 C 3.718304 2.832641 3.376003 2.161609 2.398416 21 H 4.120842 2.965683 3.122449 2.560484 2.485967 22 C 3.310800 2.886336 3.459768 2.703349 3.374603 23 H 3.456704 3.075611 3.304074 3.371833 4.048259 6 7 8 9 10 6 C 0.000000 7 H 1.092905 0.000000 8 C 1.489055 2.251162 0.000000 9 O 2.503454 2.932462 1.220584 0.000000 10 C 2.707258 3.380260 2.889167 3.466899 0.000000 11 H 3.377207 4.059362 3.078805 3.315691 1.100635 12 C 2.163122 2.402329 2.824634 3.366208 1.393023 13 H 2.560792 2.495321 2.948563 3.099777 2.165700 14 C 2.728939 2.665288 3.892905 4.618024 2.495877 15 H 2.728192 2.235565 4.043819 4.718356 3.392365 16 H 3.797794 3.670527 4.840854 5.430550 2.980323 17 C 3.090222 3.337889 4.314492 5.299770 2.892685 18 H 3.245732 3.318099 4.631880 5.684578 3.831532 19 H 4.190078 4.410633 5.349053 6.291099 3.480925 20 C 2.913634 3.611445 3.769784 4.842515 2.394526 21 H 3.665504 4.397579 4.465278 5.608430 3.394282 22 C 3.048709 3.895219 3.400246 4.273665 1.397254 23 H 3.865524 4.818021 3.906483 4.713535 2.171840 11 12 13 14 15 11 H 0.000000 12 C 2.172349 0.000000 13 H 2.506423 1.102354 0.000000 14 C 3.475186 1.490338 2.211882 0.000000 15 H 4.310979 2.151787 2.494242 1.122370 0.000000 16 H 3.820245 2.120190 2.601200 1.126169 1.800922 17 C 3.989137 2.520789 3.511767 1.522960 2.178680 18 H 4.929107 3.288433 4.167901 2.178425 2.289177 19 H 4.513539 3.264448 4.222722 2.169894 2.896596 20 C 3.395340 2.714578 3.805754 2.521254 3.297491 21 H 4.306272 3.806229 4.888551 3.512656 4.179444 22 C 2.171778 2.394399 3.394112 2.890662 3.836717 23 H 2.508746 3.395504 4.306532 3.986708 4.934862 16 17 18 19 20 16 H 0.000000 17 C 2.169880 0.000000 18 H 2.904846 1.122465 0.000000 19 H 2.258952 1.126095 1.800908 0.000000 20 C 3.255774 1.490549 2.151597 2.120821 0.000000 21 H 4.213230 2.211107 2.497532 2.594540 1.102392 22 C 3.466981 2.497661 3.390597 2.990343 1.393013 23 H 4.496983 3.476906 4.310365 3.829753 2.172170 21 22 23 21 H 0.000000 22 C 2.165593 0.000000 23 H 2.505949 1.100636 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): 1.2579357 0.8591233 0.6515012 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 468.7029132921 Hartrees. Integral buffers will 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) = -0.515010593541E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.15D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.84D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.44D-06 Max=8.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.11D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.88D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.65D-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 -- -1.55289 -1.45880 -1.44114 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19322 -1.18308 -0.97000 -0.89296 -0.87032 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64369 -0.62922 -0.60027 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55235 -0.54621 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.47998 -0.47295 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03565 -0.02016 0.02867 0.05602 0.06852 Alpha virt. eigenvalues -- 0.06915 0.09388 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14323 0.14624 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16198 0.17503 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258682 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678961 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265241 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206594 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826698 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826692 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678758 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265451 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150739 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847198 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083585 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861061 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140011 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900647 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909944 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900569 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.083218 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861416 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150193 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847224 Mulliken charges: 1 1 O -0.258682 2 C 0.321039 3 O -0.265241 4 C -0.206594 5 H 0.173302 6 C -0.207278 7 H 0.173308 8 C 0.321242 9 O -0.265451 10 C -0.150739 11 H 0.152802 12 C -0.083585 13 H 0.138939 14 C -0.140011 15 H 0.090195 16 H 0.099353 17 C -0.140036 18 H 0.090056 19 H 0.099431 20 C -0.083218 21 H 0.138584 22 C -0.150193 23 H 0.152776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258682 2 C 0.321039 3 O -0.265241 4 C -0.033292 6 C -0.033970 8 C 0.321242 9 O -0.265451 10 C 0.002063 12 C 0.055354 14 C 0.049537 17 C 0.049451 20 C 0.055366 22 C 0.002583 APT charges: 1 1 O -0.258682 2 C 0.321039 3 O -0.265241 4 C -0.206594 5 H 0.173302 6 C -0.207278 7 H 0.173308 8 C 0.321242 9 O -0.265451 10 C -0.150739 11 H 0.152802 12 C -0.083585 13 H 0.138939 14 C -0.140011 15 H 0.090195 16 H 0.099353 17 C -0.140036 18 H 0.090056 19 H 0.099431 20 C -0.083218 21 H 0.138584 22 C -0.150193 23 H 0.152776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.258682 2 C 0.321039 3 O -0.265241 4 C -0.033292 6 C -0.033970 8 C 0.321242 9 O -0.265451 10 C 0.002063 12 C 0.055354 14 C 0.049537 17 C 0.049451 20 C 0.055366 22 C 0.002583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8544 Y= -0.0140 Z= -1.9299 Tot= 6.1643 N-N= 4.687029132921D+02 E-N=-8.396071083529D+02 KE=-4.711877937312D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.289 -0.072 116.015 0.746 0.012 72.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000028496 0.000011080 -0.000011076 2 6 -0.000074183 -0.000020844 -0.000061974 3 8 -0.000003137 -0.000009550 0.000008847 4 6 0.000009840 0.000050587 -0.000048546 5 1 0.000032914 0.000016587 -0.000002225 6 6 -0.000032378 -0.000019056 -0.000028782 7 1 -0.000003566 0.000031396 0.000070982 8 6 -0.000018171 -0.000027761 0.000009059 9 8 -0.000002564 -0.000000448 -0.000012442 10 6 -0.000027032 0.000038297 0.000040970 11 1 0.000012139 0.000000783 0.000010396 12 6 -0.000034019 0.000009233 0.000038872 13 1 0.000035218 0.000003693 -0.000007777 14 6 0.000059330 -0.000002113 -0.000063949 15 1 -0.000020036 -0.000040309 -0.000030278 16 1 0.000003362 0.000013157 -0.000015169 17 6 0.000007244 -0.000003902 0.000026390 18 1 0.000006583 -0.000004105 0.000001032 19 1 -0.000004367 0.000006811 0.000010190 20 6 -0.000004613 -0.000045107 -0.000005813 21 1 -0.000007314 -0.000003441 0.000017927 22 6 0.000086471 -0.000005097 0.000039401 23 1 0.000006777 0.000000107 0.000013962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086471 RMS 0.000029230 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 0.2590 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 8 0 -2.070037 0.002899 0.206092 2 6 0 -1.384060 -1.137983 -0.254715 3 8 0 -1.869249 -2.216781 0.047802 4 6 0 -0.184041 -0.711297 -1.027436 5 1 0 0.204762 -1.343984 -1.831168 6 6 0 -0.181312 0.709985 -1.026657 7 1 0 0.214781 1.341254 -1.827859 8 6 0 -1.380763 1.141316 -0.256286 9 8 0 -1.863044 2.221886 0.044635 10 6 0 0.920428 0.683120 1.431087 11 1 0 0.430693 1.239491 2.244705 12 6 0 1.367786 1.351223 0.281169 13 1 0 1.222369 2.440760 0.193330 14 6 0 2.484869 0.768076 -0.516385 15 1 0 2.447904 1.162233 -1.566843 16 1 0 3.453186 1.132013 -0.072480 17 6 0 2.484233 -0.754920 -0.533072 18 1 0 2.434274 -1.125486 -1.591654 19 1 0 3.457486 -1.129235 -0.109227 20 6 0 1.375583 -1.355384 0.263814 21 1 0 1.239574 -2.445148 0.164043 22 6 0 0.925580 -0.704576 1.422570 23 1 0 0.441462 -1.274609 2.230069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408730 0.000000 3 O 2.234357 1.220954 0.000000 4 C 2.364032 1.489699 2.502507 0.000000 5 H 3.337549 2.247664 2.931522 1.094279 0.000000 6 C 2.363667 2.336125 3.545356 1.421284 2.239437 7 H 3.338944 3.343306 4.530000 2.238906 2.685259 8 C 1.408860 2.279302 3.407037 2.336448 3.342284 9 O 2.234462 3.407016 4.438672 3.545694 4.528784 10 C 3.302453 3.386592 4.255021 3.034565 3.906871 11 H 3.455251 3.897796 4.697013 3.858805 4.830956 12 C 3.693541 3.749130 4.823226 2.893891 3.616454 13 H 4.096739 4.449901 5.592134 3.661109 4.411168 14 C 4.674894 4.320896 5.309050 3.093994 3.374662 15 H 4.989904 4.657963 5.715122 3.275394 3.373822 16 H 5.644333 5.346498 6.289452 4.187977 4.446999 17 C 4.675685 3.897167 4.628959 2.714035 2.688502 18 H 4.979353 4.045644 4.732763 2.710252 2.252961 19 H 5.651077 4.843740 5.438890 3.778691 3.686653 20 C 3.704128 2.816339 3.364164 2.124760 2.399980 21 H 4.116822 2.960995 3.119366 2.540185 2.502851 22 C 3.309692 2.887137 3.462343 2.689579 3.393410 23 H 3.469314 3.086316 3.315021 3.364508 4.068721 6 7 8 9 10 6 C 0.000000 7 H 1.094219 0.000000 8 C 1.489363 2.248461 0.000000 9 O 2.502345 2.932422 1.220975 0.000000 10 C 2.693522 3.398795 2.890095 3.469548 0.000000 11 H 3.369976 4.079553 3.089655 3.326656 1.100619 12 C 2.126335 2.403647 2.808459 3.354440 1.403140 13 H 2.540526 2.511842 2.943978 3.096738 2.170831 14 C 2.715193 2.683616 3.892309 4.618728 2.499468 15 H 2.721967 2.255441 4.046812 4.722710 3.398576 16 H 3.781288 3.689499 4.837451 5.428060 2.979443 17 C 3.081348 3.349751 4.313991 5.300371 2.893331 18 H 3.244913 3.326672 4.634232 5.687642 3.834025 19 H 4.179146 4.424042 5.346559 6.289812 3.477624 20 C 2.890500 3.604777 3.755192 4.830487 2.392738 21 H 3.659446 4.399399 4.461566 5.605506 3.390180 22 C 3.037253 3.905886 3.397807 4.270751 1.387732 23 H 3.864289 4.833312 3.916524 4.723595 2.168061 11 12 13 14 15 11 H 0.000000 12 C 2.178555 0.000000 13 H 2.505582 1.102702 0.000000 14 C 3.473541 1.491317 2.212571 0.000000 15 H 4.313121 2.148842 2.496953 1.122581 0.000000 16 H 3.810034 2.126502 2.600003 1.125673 1.801285 17 C 3.988828 2.518984 3.511742 1.523087 2.178412 18 H 4.932049 3.283131 4.168092 2.178151 2.287894 19 H 4.507032 3.266792 4.222814 2.170611 2.897365 20 C 3.398547 2.706674 3.799888 2.519585 3.292351 21 H 4.308133 3.800341 4.886026 3.512627 4.179620 22 C 2.167998 2.392625 3.390023 2.891303 3.839145 23 H 2.514166 3.398718 4.308375 3.986362 4.937667 16 17 18 19 20 16 H 0.000000 17 C 2.170606 0.000000 18 H 2.905576 1.122681 0.000000 19 H 2.261551 1.125601 1.801268 0.000000 20 C 3.258323 1.491539 2.148590 2.127116 0.000000 21 H 4.213324 2.211790 2.500257 2.593345 1.102741 22 C 3.463672 2.501293 3.396891 2.989530 1.403128 23 H 4.490440 3.475333 4.312668 3.819666 2.178363 21 22 23 21 H 0.000000 22 C 2.170731 0.000000 23 H 2.505117 1.100619 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): 1.2600270 0.8612457 0.6525974 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 468.9026823167 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.154750 -0.000027 -0.021597 Rot= 1.000000 -0.000001 -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) = -0.523744194304E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.65D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.70D-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=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.54D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.40D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.60D-08 Max=1.24D-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=2.79D-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 8 0.000578608 0.000002391 -0.001090423 2 6 0.000432872 -0.000093307 -0.000144021 3 8 -0.000160560 0.000257041 -0.000139886 4 6 0.007562587 -0.004676406 0.006817224 5 1 -0.000880358 0.000612082 -0.000372123 6 6 0.007475209 0.004685863 0.006889315 7 1 -0.000907031 -0.000546822 -0.000298628 8 6 0.000450508 0.000036641 -0.000094826 9 8 -0.000167481 -0.000264489 -0.000155906 10 6 -0.000810378 -0.002659597 0.002131182 11 1 0.000653236 0.000105571 0.000233764 12 6 -0.007482771 -0.002149474 -0.008280886 13 1 -0.000045344 -0.000091787 -0.000021120 14 6 0.000466818 0.000064585 0.000007924 15 1 0.000170767 -0.000075063 -0.000044671 16 1 -0.000119195 0.000063719 0.000167659 17 6 0.000416170 -0.000073084 0.000087428 18 1 0.000199990 0.000032664 -0.000015814 19 1 -0.000124811 -0.000047608 0.000193900 20 6 -0.007539334 0.002158324 -0.008281801 21 1 -0.000089531 0.000092440 0.000005633 22 6 -0.000721893 0.002667469 0.002172122 23 1 0.000641921 -0.000101152 0.000233952 ------------------------------------------------------------------- Cartesian Forces: Max 0.008281801 RMS 0.002800121 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 = 0.000007749 at pt 45 Maximum DWI gradient std dev = 0.027746899 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25898 NET REACTION COORDINATE UP TO THIS POINT = 0.25898 # 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 8 0 -2.069345 0.002873 0.204745 2 6 0 -1.383221 -1.138001 -0.255103 3 8 0 -1.869500 -2.216541 0.047659 4 6 0 -0.171800 -0.718290 -1.015654 5 1 0 0.189747 -1.336547 -1.844083 6 6 0 -0.169211 0.717045 -1.014677 7 1 0 0.199664 1.334902 -1.839996 8 6 0 -1.379954 1.141265 -0.256533 9 8 0 -1.863310 2.221636 0.044482 10 6 0 0.919229 0.678575 1.434370 11 1 0 0.442974 1.242443 2.250495 12 6 0 1.355418 1.347518 0.267603 13 1 0 1.221266 2.439859 0.192964 14 6 0 2.485565 0.768114 -0.516408 15 1 0 2.451328 1.160967 -1.567694 16 1 0 3.451119 1.133449 -0.069190 17 6 0 2.484954 -0.755031 -0.532907 18 1 0 2.438340 -1.124850 -1.592133 19 1 0 3.455398 -1.130445 -0.105182 20 6 0 1.363031 -1.351646 0.250314 21 1 0 1.237929 -2.444228 0.163892 22 6 0 0.924478 -0.700011 1.425952 23 1 0 0.453720 -1.277426 2.235792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408481 0.000000 3 O 2.233923 1.221221 0.000000 4 C 2.368571 1.490683 2.501515 0.000000 5 H 3.330952 2.244662 2.931480 1.095104 0.000000 6 C 2.368025 2.343495 3.553234 1.435338 2.243659 7 H 3.332217 3.336564 4.522989 2.243462 2.671470 8 C 1.408536 2.279268 3.406912 2.343895 3.335240 9 O 2.234065 3.406962 4.438182 3.553626 4.521326 10 C 3.301533 3.384603 4.252255 3.023936 3.916773 11 H 3.468915 3.908903 4.707929 3.858776 4.845707 12 C 3.679813 3.735126 4.811547 2.871707 3.608630 13 H 4.094772 4.448055 5.590707 3.657225 4.413030 14 C 4.674705 4.320771 5.309702 3.085488 3.385720 15 H 4.991914 4.659605 5.717209 3.273707 3.380638 16 H 5.641699 5.344613 6.288487 4.177352 4.459559 17 C 4.675488 3.897002 4.629724 2.700507 2.706533 18 H 4.981942 4.048722 4.736897 2.703784 2.272545 19 H 5.648296 4.840947 5.436681 3.762365 3.705499 20 C 3.690258 2.800535 3.352368 2.087946 2.400692 21 H 4.114369 2.958414 3.117926 2.521414 2.521430 22 C 3.308832 2.888470 3.464949 2.676490 3.411471 23 H 3.482840 3.098121 3.326742 3.357947 4.088833 6 7 8 9 10 6 C 0.000000 7 H 1.094973 0.000000 8 C 1.490182 2.245005 0.000000 9 O 2.501116 2.931453 1.221247 0.000000 10 C 2.680301 3.416140 2.891276 3.472081 0.000000 11 H 3.363356 4.098764 3.101369 3.338301 1.100376 12 C 2.089553 2.403726 2.792761 3.342764 1.413892 13 H 2.521886 2.529333 2.941894 3.095848 2.175876 14 C 2.701614 2.701569 3.892174 4.619528 2.503390 15 H 2.714797 2.274729 4.049476 4.726545 3.404764 16 H 3.764854 3.707869 4.834710 5.425884 2.979609 17 C 3.073062 3.361377 4.313912 5.301068 2.894287 18 H 3.244280 3.335188 4.636644 5.690488 3.836633 19 H 4.168716 4.437039 5.344548 6.288680 3.474899 20 C 2.868354 3.597270 3.741051 4.818712 2.391808 21 H 3.655506 4.401748 4.459353 5.603769 3.386382 22 C 3.026694 3.915692 3.395800 4.268049 1.378622 23 H 3.864132 4.847768 3.927354 4.734332 2.164467 11 12 13 14 15 11 H 0.000000 12 C 2.185281 0.000000 13 H 2.504590 1.103076 0.000000 14 C 3.471731 1.492520 2.212779 0.000000 15 H 4.314938 2.145725 2.499707 1.122812 0.000000 16 H 3.800230 2.133358 2.597629 1.125063 1.801625 17 C 3.988347 2.517415 3.511569 1.523235 2.177835 18 H 4.934708 3.277794 4.168331 2.177780 2.285984 19 H 4.500501 3.269432 4.222239 2.171223 2.897872 20 C 3.402429 2.699229 3.794587 2.518199 3.286756 21 H 4.310152 3.794983 4.884202 3.512628 4.179493 22 C 2.164451 2.391622 3.386314 2.892257 3.841409 23 H 2.519935 3.402522 4.310508 3.985880 4.939909 16 17 18 19 20 16 H 0.000000 17 C 2.171374 0.000000 18 H 2.906026 1.122897 0.000000 19 H 2.264184 1.125008 1.801516 0.000000 20 C 3.261577 1.492680 2.145305 2.133847 0.000000 21 H 4.213349 2.212236 2.503072 2.591447 1.103112 22 C 3.461349 2.505043 3.403101 2.989180 1.413889 23 H 4.484379 3.473399 4.314511 3.809440 2.185058 21 22 23 21 H 0.000000 22 C 2.175624 0.000000 23 H 2.503833 1.100392 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): 1.2618560 0.8632043 0.6535929 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 469.0789665371 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= -0.000047 0.000008 -0.000062 Rot= 1.000000 0.000000 -0.000059 0.000001 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) = -0.550847228916E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.20D-04 Max=6.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.96D-05 Max=4.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.43D-06 Max=1.08D-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=6.53D-08 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-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 8 0.001191109 -0.000034928 -0.002294560 2 6 0.001110622 -0.000106617 -0.000166765 3 8 -0.000385092 0.000513898 -0.000304390 4 6 0.015176139 -0.008491910 0.014194923 5 1 -0.001642656 0.000980707 -0.000960925 6 6 0.015071748 0.008498913 0.014358176 7 1 -0.001627521 -0.000928887 -0.000951225 8 6 0.001028040 0.000073481 -0.000134200 9 8 -0.000412254 -0.000508844 -0.000291056 10 6 -0.001388887 -0.004615251 0.003657134 11 1 0.001312062 0.000270560 0.000518877 12 6 -0.015335115 -0.004654654 -0.016385973 13 1 -0.000153003 -0.000182378 -0.000039481 14 6 0.000748374 0.000071431 0.000043366 15 1 0.000401300 -0.000092664 -0.000056988 16 1 -0.000252077 0.000134914 0.000388064 17 6 0.000784161 -0.000119608 0.000116049 18 1 0.000426701 0.000080000 -0.000049194 19 1 -0.000250121 -0.000135657 0.000415754 20 6 -0.015540499 0.004731907 -0.016285887 21 1 -0.000167043 0.000182587 -0.000035491 22 6 -0.001401399 0.004594172 0.003749573 23 1 0.001305408 -0.000261172 0.000514217 ------------------------------------------------------------------- Cartesian Forces: Max 0.016385973 RMS 0.005598914 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 = 0.000006832 at pt 13 Maximum DWI gradient std dev = 0.015308764 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25892 NET REACTION COORDINATE UP TO THIS POINT = 0.51790 # 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 8 0 -2.068616 0.002852 0.203295 2 6 0 -1.382245 -1.138034 -0.255181 3 8 0 -1.869757 -2.216239 0.047466 4 6 0 -0.159382 -0.725034 -1.003759 5 1 0 0.175003 -1.328672 -1.855444 6 6 0 -0.156873 0.723795 -1.002663 7 1 0 0.185053 1.327420 -1.851194 8 6 0 -1.379048 1.141273 -0.256595 9 8 0 -1.863583 2.221338 0.044298 10 6 0 0.918114 0.674736 1.437268 11 1 0 0.455718 1.245524 2.256105 12 6 0 1.342757 1.343650 0.254114 13 1 0 1.219739 2.438572 0.192443 14 6 0 2.486130 0.768159 -0.516364 15 1 0 2.455343 1.160096 -1.568287 16 1 0 3.448615 1.134841 -0.065187 17 6 0 2.485545 -0.755111 -0.532814 18 1 0 2.442569 -1.124072 -1.592680 19 1 0 3.452924 -1.131868 -0.100949 20 6 0 1.350204 -1.347714 0.236908 21 1 0 1.236292 -2.442930 0.163400 22 6 0 0.923345 -0.696192 1.428926 23 1 0 0.466404 -1.280422 2.241343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408165 0.000000 3 O 2.233427 1.221388 0.000000 4 C 2.373178 1.492090 2.500830 0.000000 5 H 3.323432 2.241028 2.930851 1.096157 0.000000 6 C 2.372521 2.350888 3.560975 1.448832 2.247221 7 H 3.324820 3.328985 4.514939 2.247075 2.656115 8 C 1.408193 2.279310 3.406778 2.351370 3.327465 9 O 2.233606 3.406869 4.437583 3.561437 4.513029 10 C 3.300709 3.382629 4.249884 3.013132 3.925279 11 H 3.482890 3.919951 4.719081 3.858518 4.859025 12 C 3.665759 3.720722 4.799558 2.849231 3.599332 13 H 4.092204 4.445538 5.588674 3.652571 4.413326 14 C 4.674326 4.320431 5.310206 3.076673 3.395754 15 H 4.994390 4.661838 5.719859 3.272491 3.387680 16 H 5.638556 5.342216 6.287090 4.166256 4.471068 17 C 4.675120 3.896602 4.630364 2.686695 2.723403 18 H 4.984604 4.051950 4.741209 2.697444 2.291890 19 H 5.645137 4.837633 5.434043 3.745575 3.723137 20 C 3.676070 2.784313 3.340415 2.050813 2.399874 21 H 4.111674 2.955453 3.116468 2.502266 2.538432 22 C 3.307971 2.889151 3.467044 2.662910 3.427410 23 H 3.496678 3.109729 3.338637 3.351231 4.107421 6 7 8 9 10 6 C 0.000000 7 H 1.096030 0.000000 8 C 1.491515 2.241385 0.000000 9 O 2.500324 2.930681 1.221413 0.000000 10 C 2.666696 3.431815 2.892021 3.474217 0.000000 11 H 3.356640 4.117022 3.113021 3.350144 1.100047 12 C 2.052461 2.402678 2.776689 3.330912 1.423946 13 H 2.502758 2.545915 2.939101 3.094514 2.179836 14 C 2.687736 2.718364 3.891825 4.620182 2.506807 15 H 2.708129 2.293960 4.052585 4.730728 3.410573 16 H 3.747981 3.725284 4.831460 5.423275 2.978674 17 C 3.064359 3.371546 4.313659 5.301625 2.895259 18 H 3.243429 3.342607 4.639145 5.693365 3.839305 19 H 4.157789 4.448644 5.342224 6.287316 3.472059 20 C 2.845868 3.588048 3.726583 4.806627 2.391207 21 H 3.650858 4.402185 4.456783 5.601679 3.382872 22 C 3.015935 3.924190 3.393859 4.265695 1.370964 23 H 3.863797 4.860952 3.938273 4.745331 2.161763 11 12 13 14 15 11 H 0.000000 12 C 2.191902 0.000000 13 H 2.503157 1.103536 0.000000 14 C 3.469443 1.494031 2.212789 0.000000 15 H 4.316454 2.143055 2.502276 1.122989 0.000000 16 H 3.789205 2.140138 2.594990 1.124452 1.801815 17 C 3.987581 2.515953 3.511108 1.523360 2.177415 18 H 4.937176 3.272596 4.168262 2.177359 2.284334 19 H 4.493433 3.272165 4.221521 2.171949 2.898508 20 C 3.406192 2.691429 3.788794 2.516876 3.281642 21 H 4.312007 3.789162 4.881617 3.512160 4.179309 22 C 2.161750 2.391035 3.382823 2.893230 3.843971 23 H 2.526011 3.406292 4.312357 3.985088 4.942195 16 17 18 19 20 16 H 0.000000 17 C 2.172118 0.000000 18 H 2.906553 1.123074 0.000000 19 H 2.266995 1.124400 1.801705 0.000000 20 C 3.264608 1.494205 2.142584 2.140600 0.000000 21 H 4.212726 2.212256 2.505655 2.588865 1.103575 22 C 3.458618 2.508458 3.408992 2.988160 1.423937 23 H 4.477405 3.471142 4.316180 3.798382 2.191664 21 22 23 21 H 0.000000 22 C 2.179584 0.000000 23 H 2.502399 1.100064 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): 1.2638045 0.8652572 0.6546188 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 469.2753826585 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= -0.000036 0.000004 -0.000036 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) = -0.594563687376E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.17D-04 Max=6.06D-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=4.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.73D-06 Max=9.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.21D-08 Max=5.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.45D-09 Max=1.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-09 Max=2.14D-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 8 0.001697195 -0.000044064 -0.003523381 2 6 0.001793214 -0.000125001 0.000109149 3 8 -0.000599612 0.000791941 -0.000521402 4 6 0.021700634 -0.011245710 0.020410340 5 1 -0.002141981 0.001338394 -0.001267701 6 6 0.021568762 0.011246165 0.020609597 7 1 -0.002123013 -0.001284660 -0.001252615 8 6 0.001665159 0.000085474 0.000119809 9 8 -0.000640013 -0.000781881 -0.000497652 10 6 -0.001804912 -0.005487790 0.004499724 11 1 0.001920181 0.000427939 0.000755946 12 6 -0.022242257 -0.006934746 -0.023010140 13 1 -0.000238374 -0.000267030 -0.000095619 14 6 0.000837280 0.000077057 0.000040804 15 1 0.000620680 -0.000128514 -0.000081015 16 1 -0.000414180 0.000212249 0.000620741 17 6 0.000874856 -0.000131607 0.000104521 18 1 0.000647630 0.000119805 -0.000077566 19 1 -0.000409228 -0.000219666 0.000648355 20 6 -0.022528849 0.007042685 -0.022862247 21 1 -0.000252247 0.000269039 -0.000091364 22 6 -0.001841201 0.005455056 0.004613600 23 1 0.001910276 -0.000415135 0.000748115 ------------------------------------------------------------------- Cartesian Forces: Max 0.023010140 RMS 0.007933451 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 = 0.000009295 at pt 28 Maximum DWI gradient std dev = 0.009002196 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25892 NET REACTION COORDINATE UP TO THIS POINT = 0.77683 # 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 8 0 -2.067878 0.002834 0.201691 2 6 0 -1.381119 -1.138086 -0.255009 3 8 0 -1.870030 -2.215882 0.047214 4 6 0 -0.146767 -0.731320 -0.991723 5 1 0 0.161304 -1.320324 -1.864921 6 6 0 -0.144333 0.730081 -0.990516 7 1 0 0.171485 1.319409 -1.860550 8 6 0 -1.377998 1.141302 -0.256421 9 8 0 -1.863875 2.220986 0.044056 10 6 0 0.917110 0.671657 1.439712 11 1 0 0.469073 1.248763 2.261594 12 6 0 1.329725 1.339545 0.240759 13 1 0 1.217930 2.436898 0.191551 14 6 0 2.486526 0.768192 -0.516349 15 1 0 2.459790 1.159246 -1.568858 16 1 0 3.445555 1.136387 -0.060607 17 6 0 2.485960 -0.755174 -0.532766 18 1 0 2.447188 -1.123268 -1.593242 19 1 0 3.449903 -1.133480 -0.096197 20 6 0 1.337006 -1.343546 0.223640 21 1 0 1.234394 -2.441240 0.162535 22 6 0 0.922317 -0.693131 1.431434 23 1 0 0.479693 -1.283575 2.246773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407803 0.000000 3 O 2.232870 1.221482 0.000000 4 C 2.377791 1.493932 2.500591 0.000000 5 H 3.315250 2.236984 2.929949 1.097410 0.000000 6 C 2.377030 2.358105 3.568419 1.461403 2.249924 7 H 3.316769 3.320787 4.506177 2.249807 2.639756 8 C 1.407804 2.279391 3.406608 2.358668 3.319085 9 O 2.233084 3.406737 4.436873 3.568950 4.504045 10 C 3.300026 3.380696 4.247950 3.002008 3.931899 11 H 3.497380 3.931100 4.730608 3.857987 4.870632 12 C 3.651306 3.705822 4.787166 2.826220 3.588036 13 H 4.089170 4.442407 5.586117 3.646936 4.411605 14 C 4.673752 4.319823 5.310545 3.067368 3.403998 15 H 4.997190 4.664388 5.722807 3.271309 3.393959 16 H 5.634864 5.339270 6.285283 4.154525 4.480768 17 C 4.674553 3.895904 4.630841 2.672538 2.738257 18 H 4.987556 4.055493 4.745869 2.691477 2.310390 19 H 5.641441 4.833634 5.430824 3.728234 3.738740 20 C 3.661483 2.767584 3.328239 2.013333 2.396852 21 H 4.108532 2.951858 3.114729 2.482689 2.553146 22 C 3.307251 2.889272 3.468723 2.648790 3.440708 23 H 3.511029 3.121330 3.350889 3.344442 4.124166 6 7 8 9 10 6 C 0.000000 7 H 1.097273 0.000000 8 C 1.493295 2.237376 0.000000 9 O 2.499992 2.929685 1.221507 0.000000 10 C 2.652561 3.444890 2.892223 3.475939 0.000000 11 H 3.349854 4.133476 3.124679 3.362341 1.099673 12 C 2.015027 2.399464 2.760119 3.318842 1.433113 13 H 2.483197 2.560264 2.935659 3.092878 2.182768 14 C 2.673520 2.733155 3.891185 4.620677 2.509693 15 H 2.701873 2.312375 4.056036 4.735278 3.416006 16 H 3.730565 3.740699 4.827529 5.420088 2.976570 17 C 3.055152 3.379897 4.313138 5.302010 2.896171 18 H 3.242555 3.349172 4.641920 5.696494 3.842096 19 H 4.146227 4.458434 5.339376 6.285566 3.468800 20 C 2.822848 3.576817 3.711627 4.794140 2.390855 21 H 3.645229 4.400584 4.453620 5.599077 3.379641 22 C 3.004849 3.930805 3.391969 4.263773 1.364823 23 H 3.863193 4.872435 3.949307 4.756702 2.160003 11 12 13 14 15 11 H 0.000000 12 C 2.198349 0.000000 13 H 2.501505 1.104131 0.000000 14 C 3.466703 1.495943 2.212474 0.000000 15 H 4.317792 2.141090 2.504725 1.123127 0.000000 16 H 3.776863 2.146819 2.591762 1.123835 1.801965 17 C 3.986483 2.514571 3.510251 1.523455 2.176965 18 H 4.939558 3.267680 4.167895 2.176895 2.282680 19 H 4.485489 3.274835 4.220439 2.172781 2.899250 20 C 3.409785 2.683155 3.782455 2.515634 3.276837 21 H 4.313687 3.782795 4.878253 3.511292 4.178854 22 C 2.159989 2.390703 3.379613 2.894145 3.846671 23 H 2.532404 3.409897 4.314029 3.983963 4.944410 16 17 18 19 20 16 H 0.000000 17 C 2.172962 0.000000 18 H 2.907190 1.123212 0.000000 19 H 2.270150 1.123786 1.801857 0.000000 20 C 3.267544 1.496137 2.140580 2.147267 0.000000 21 H 4.211703 2.211940 2.508121 2.585664 1.104172 22 C 3.455438 2.511356 3.414515 2.986009 1.433099 23 H 4.469514 3.468451 4.317690 3.786051 2.198101 21 22 23 21 H 0.000000 22 C 2.182517 0.000000 23 H 2.500762 1.099689 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): 1.2659367 0.8674306 0.6556887 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 469.4982289743 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= -0.000011 0.000003 0.000001 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) = -0.651386897865E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.12D-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=2.60D-05 Max=3.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.99D-06 Max=8.53D-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=2.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.07D-08 Max=2.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.50D-09 Max=6.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002090399 -0.000051475 -0.004748879 2 6 0.002568616 -0.000146107 0.000650339 3 8 -0.000786643 0.001092615 -0.000804144 4 6 0.026812935 -0.012734128 0.025315041 5 1 -0.002363360 0.001636544 -0.001292811 6 6 0.026658029 0.012730189 0.025548598 7 1 -0.002342351 -0.001577315 -0.001278346 8 6 0.002402227 0.000098903 0.000645959 9 8 -0.000839510 -0.001080082 -0.000773855 10 6 -0.001977779 -0.005410214 0.004566248 11 1 0.002433822 0.000557841 0.000908014 12 6 -0.027871832 -0.008941548 -0.027856534 13 1 -0.000350069 -0.000373275 -0.000194830 14 6 0.000619918 0.000061390 -0.000014463 15 1 0.000830113 -0.000149901 -0.000095427 16 1 -0.000604975 0.000286328 0.000861861 17 6 0.000655150 -0.000124353 0.000042987 18 1 0.000858914 0.000143573 -0.000095643 19 1 -0.000598145 -0.000300161 0.000890067 20 6 -0.028225826 0.009069460 -0.027669769 21 1 -0.000365972 0.000376392 -0.000189349 22 6 -0.002025422 0.005377149 0.004686507 23 1 0.002421760 -0.000541827 0.000898428 ------------------------------------------------------------------- Cartesian Forces: Max 0.028225826 RMS 0.009719073 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 = 0.000007991 at pt 67 Maximum DWI gradient std dev = 0.006004543 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25892 NET REACTION COORDINATE UP TO THIS POINT = 1.03575 # 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 8 0 -2.067132 0.002815 0.199917 2 6 0 -1.379797 -1.138146 -0.254574 3 8 0 -1.870318 -2.215472 0.046894 4 6 0 -0.134007 -0.737105 -0.979541 5 1 0 0.148993 -1.311666 -1.872380 6 6 0 -0.131646 0.735865 -0.978226 7 1 0 0.159288 1.311066 -1.867917 8 6 0 -1.376757 1.141340 -0.255991 9 8 0 -1.864183 2.220580 0.043748 10 6 0 0.916226 0.669248 1.441673 11 1 0 0.482940 1.252126 2.266848 12 6 0 1.316358 1.335201 0.227568 13 1 0 1.215722 2.434827 0.190177 14 6 0 2.486709 0.768210 -0.516371 15 1 0 2.464662 1.158447 -1.569397 16 1 0 3.441878 1.138079 -0.055416 17 6 0 2.486157 -0.755222 -0.532764 18 1 0 2.452218 -1.122499 -1.593793 19 1 0 3.446267 -1.135263 -0.090853 20 6 0 1.323470 -1.339142 0.210539 21 1 0 1.232097 -2.439149 0.161192 22 6 0 0.921410 -0.690736 1.433450 23 1 0 0.493496 -1.286846 2.251969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407404 0.000000 3 O 2.232253 1.221526 0.000000 4 C 2.382347 1.496130 2.500784 0.000000 5 H 3.306582 2.232622 2.928839 1.098804 0.000000 6 C 2.381489 2.365052 3.575506 1.472972 2.251811 7 H 3.308232 3.312144 4.496918 2.251718 2.622755 8 C 1.407376 2.279489 3.406396 2.365694 3.310266 9 O 2.232500 3.406562 4.436058 3.576105 4.494572 10 C 3.299472 3.378705 4.246392 2.990501 3.936447 11 H 3.512242 3.942177 4.742389 3.857033 4.880344 12 C 3.636485 3.690415 4.774393 2.802699 3.574693 13 H 4.085573 4.438543 5.582961 3.640214 4.407750 14 C 4.672939 4.318865 5.310679 3.057556 3.410214 15 H 5.000311 4.667223 5.726062 3.270188 3.399351 16 H 5.630560 5.335674 6.283009 4.142134 4.488397 17 C 4.673744 3.894819 4.631113 2.658043 2.750734 18 H 4.990816 4.059321 4.750870 2.685962 2.327711 19 H 5.637139 4.828841 5.426961 3.710344 3.751929 20 C 3.646524 2.750342 3.315873 1.975595 2.391381 21 H 4.104826 2.947449 3.112567 2.462614 2.565102 22 C 3.306660 2.888798 3.470030 2.634119 3.451188 23 H 3.525757 3.132746 3.363379 3.337460 4.138787 6 7 8 9 10 6 C 0.000000 7 H 1.098658 0.000000 8 C 1.495438 2.233058 0.000000 9 O 2.500099 2.928500 1.221551 0.000000 10 C 2.637875 3.455180 2.891834 3.477283 0.000000 11 H 3.342865 4.147832 3.136154 3.374769 1.099271 12 C 1.977336 2.393837 2.743042 3.306588 1.441405 13 H 2.463136 2.571895 2.931403 3.090818 2.184768 14 C 2.658973 2.745589 3.890166 4.620970 2.512000 15 H 2.696085 2.329626 4.059782 4.740175 3.421040 16 H 3.712604 3.753729 4.822809 5.416264 2.973213 17 C 3.045434 3.386222 4.312268 5.302190 2.896929 18 H 3.241726 3.354833 4.644968 5.699915 3.844955 19 H 4.134007 4.466174 5.335893 6.283365 3.464968 20 C 2.799317 3.563551 3.696169 4.781272 2.390642 21 H 3.638514 4.396853 4.449726 5.595875 3.376616 22 C 2.993376 3.935361 3.390028 4.262225 1.360018 23 H 3.862166 4.882039 3.960278 4.768325 2.159070 11 12 13 14 15 11 H 0.000000 12 C 2.204574 0.000000 13 H 2.499663 1.104854 0.000000 14 C 3.463462 1.498214 2.211839 0.000000 15 H 4.318885 2.139843 2.507010 1.123225 0.000000 16 H 3.763141 2.153316 2.587980 1.123224 1.802083 17 C 3.984990 2.513246 3.508997 1.523520 2.176511 18 H 4.941806 3.263100 4.167258 2.176421 2.281111 19 H 4.476571 3.277361 4.218987 2.173713 2.900129 20 C 3.413146 2.674407 3.775562 2.514449 3.272376 21 H 4.315152 3.775874 4.874090 3.510028 4.178140 22 C 2.159055 2.390514 3.376610 2.894907 3.849441 23 H 2.539037 3.413273 4.315489 3.982444 4.946493 16 17 18 19 20 16 H 0.000000 17 C 2.173903 0.000000 18 H 2.907963 1.123311 0.000000 19 H 2.273623 1.123177 1.801978 0.000000 20 C 3.270323 1.498433 2.139303 2.153758 0.000000 21 H 4.210299 2.211301 2.510425 2.581897 1.104898 22 C 3.451673 2.513680 3.419648 2.982618 1.441387 23 H 4.460633 3.465265 4.318969 3.772354 2.204321 21 22 23 21 H 0.000000 22 C 2.184518 0.000000 23 H 2.498937 1.099287 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): 1.2682838 0.8697415 0.6568117 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 469.7510239980 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000014 0.000003 0.000038 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) = -0.718068487293E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.06D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.35D-06 Max=6.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.90D-07 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.52D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-09 Max=3.32D-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 8 0.002398821 -0.000058549 -0.005937322 2 6 0.003429333 -0.000160642 0.001359716 3 8 -0.000938495 0.001395937 -0.001133587 4 6 0.030714131 -0.013287435 0.029169844 5 1 -0.002361019 0.001861877 -0.001122404 6 6 0.030543084 0.013285926 0.029432620 7 1 -0.002340590 -0.001799181 -0.001108971 8 6 0.003231117 0.000105777 0.001345736 9 8 -0.001004019 -0.001382420 -0.001098997 10 6 -0.001966278 -0.004829032 0.004078191 11 1 0.002851197 0.000659482 0.000982677 12 6 -0.032389406 -0.010688861 -0.031293919 13 1 -0.000486419 -0.000488283 -0.000325872 14 6 0.000156024 0.000032015 -0.000104347 15 1 0.001023824 -0.000155083 -0.000099503 16 1 -0.000813175 0.000351703 0.001102241 17 6 0.000187710 -0.000105694 -0.000051000 18 1 0.001054628 0.000150115 -0.000103269 19 1 -0.000804837 -0.000372058 0.001131727 20 6 -0.032798434 0.010828418 -0.031073774 21 1 -0.000505368 0.000492586 -0.000319061 22 6 -0.002019847 0.004803750 0.004196987 23 1 0.002838019 -0.000640348 0.000972285 ------------------------------------------------------------------- Cartesian Forces: Max 0.032798434 RMS 0.011071675 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 = 0.000006162 at pt 45 Maximum DWI gradient std dev = 0.004345513 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25892 NET REACTION COORDINATE UP TO THIS POINT = 1.29467 # 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 8 0 -2.066377 0.002797 0.197974 2 6 0 -1.378254 -1.138208 -0.253880 3 8 0 -1.870616 -2.215012 0.046504 4 6 0 -0.121162 -0.742402 -0.967222 5 1 0 0.138263 -1.302865 -1.877840 6 6 0 -0.118872 0.741164 -0.965797 7 1 0 0.148655 1.302562 -1.873303 8 6 0 -1.375299 1.141379 -0.255303 9 8 0 -1.864502 2.220124 0.043368 10 6 0 0.915463 0.667386 1.443161 11 1 0 0.497200 1.255566 2.271763 12 6 0 1.302712 1.330641 0.214554 13 1 0 1.213053 2.432385 0.188281 14 6 0 2.486651 0.768213 -0.516431 15 1 0 2.469924 1.157737 -1.569883 16 1 0 3.437564 1.139888 -0.049621 17 6 0 2.486111 -0.755257 -0.532803 18 1 0 2.457630 -1.121811 -1.594306 19 1 0 3.441997 -1.137185 -0.084914 20 6 0 1.309651 -1.334525 0.197618 21 1 0 1.229330 -2.436684 0.159329 22 6 0 0.920624 -0.688882 1.434987 23 1 0 0.507694 -1.290190 2.256832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406974 0.000000 3 O 2.231578 1.221539 0.000000 4 C 2.386810 1.498599 2.501361 0.000000 5 H 3.297604 2.228045 2.927577 1.100294 0.000000 6 C 2.385859 2.371689 3.582225 1.483569 2.252997 7 H 3.299385 3.303232 4.487365 2.252924 2.605452 8 C 1.406918 2.279589 3.406140 2.372407 3.301185 9 O 2.231859 3.406345 4.435141 3.582888 4.484815 10 C 3.299021 3.376575 4.245128 2.978597 3.938906 11 H 3.527316 3.953019 4.754288 3.855551 4.888110 12 C 3.621354 3.674538 4.761293 2.778763 3.559412 13 H 4.081379 4.433905 5.579195 3.632436 4.401832 14 C 4.671862 4.317507 5.310584 3.047271 3.414342 15 H 5.003722 4.670301 5.729611 3.269168 3.403829 16 H 5.625624 5.331374 6.280237 4.129109 4.493865 17 C 4.672668 3.893298 4.631150 2.643248 2.760687 18 H 4.994362 4.063376 4.756161 2.680925 2.343638 19 H 5.632207 4.823212 5.422439 3.691940 3.762538 20 C 3.631253 2.732623 3.303361 1.937702 2.383418 21 H 4.100518 2.942156 3.109910 2.442036 2.574108 22 C 3.306176 2.887734 3.471020 2.618929 3.458885 23 H 3.540699 3.143815 3.375975 3.330173 4.151163 6 7 8 9 10 6 C 0.000000 7 H 1.100139 0.000000 8 C 1.497859 2.228528 0.000000 9 O 2.500592 2.927174 1.221563 0.000000 10 C 2.622665 3.462713 2.890855 3.478308 0.000000 11 H 3.335559 4.159960 3.147278 3.387294 1.098854 12 C 1.939488 2.385746 2.725496 3.294197 1.448912 13 H 2.442570 2.580614 2.926265 3.088268 2.185979 14 C 2.644128 2.755514 3.888714 4.621034 2.513722 15 H 2.690784 2.345492 4.063758 4.745366 3.425672 16 H 3.694130 3.764200 4.817256 5.411789 2.968611 17 C 3.035242 3.390467 4.311000 5.302141 2.897461 18 H 3.240997 3.359582 4.648258 5.703625 3.847820 19 H 4.121157 4.471778 5.331718 6.280677 3.460471 20 C 2.775373 3.548359 3.680244 4.768079 2.390484 21 H 3.630741 4.391061 4.445059 5.592058 3.373721 22 C 2.981501 3.937838 3.387949 4.260968 1.356303 23 H 3.860612 4.889712 3.971022 4.780067 2.158805 11 12 13 14 15 11 H 0.000000 12 C 2.210565 0.000000 13 H 2.497648 1.105698 0.000000 14 C 3.459690 1.500792 2.210914 0.000000 15 H 4.319659 2.139274 2.509102 1.123286 0.000000 16 H 3.748059 2.159576 2.583717 1.122626 1.802177 17 C 3.983060 2.511961 3.507378 1.523558 2.176085 18 H 4.943855 3.258885 4.166401 2.175971 2.279712 19 H 4.466655 3.279693 4.217185 2.174725 2.901159 20 C 3.416245 2.665229 3.768160 2.513304 3.268281 21 H 4.316377 3.768445 4.869182 3.508400 4.177214 22 C 2.158787 2.390381 3.373737 2.895444 3.852217 23 H 2.545822 3.416389 4.316712 3.980487 4.948378 16 17 18 19 20 16 H 0.000000 17 C 2.174926 0.000000 18 H 2.908884 1.123371 0.000000 19 H 2.277350 1.122582 1.802076 0.000000 20 C 3.272897 1.501040 2.138713 2.160015 0.000000 21 H 4.208542 2.210371 2.512538 2.577643 1.105745 22 C 3.447237 2.515422 3.424387 2.977984 1.448889 23 H 4.450746 3.461553 4.319938 3.757302 2.210308 21 22 23 21 H 0.000000 22 C 2.185729 0.000000 23 H 2.496943 1.098869 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): 1.2708530 0.8721948 0.6579910 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 470.0347400908 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000039 0.000003 0.000071 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792236634448E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.24D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.84D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.68D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.42D-07 Max=1.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.18D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.77D-09 Max=3.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002653299 -0.000065526 -0.007065635 2 6 0.004339567 -0.000163614 0.002151027 3 8 -0.001050474 0.001687497 -0.001490132 4 6 0.033679276 -0.013295441 0.032250428 5 1 -0.002207102 0.002018998 -0.000844414 6 6 0.033499019 0.013302580 0.032540520 7 1 -0.002188807 -0.001954572 -0.000831920 8 6 0.004115454 0.000101612 0.002131566 9 8 -0.001129103 -0.001674073 -0.001452733 10 6 -0.001842355 -0.004094523 0.003280695 11 1 0.003185603 0.000736726 0.000995994 12 6 -0.036019057 -0.012187357 -0.033750502 13 1 -0.000636222 -0.000600736 -0.000472023 14 6 -0.000475872 -0.000003852 -0.000206847 15 1 0.001197323 -0.000145896 -0.000093857 16 1 -0.001027571 0.000405698 0.001333216 17 6 -0.000447991 -0.000082525 -0.000155796 18 1 0.001230132 0.000141378 -0.000100960 19 1 -0.001018012 -0.000432502 0.001364427 20 6 -0.036470754 0.012332755 -0.033499701 21 1 -0.000658798 0.000606205 -0.000463987 22 6 -0.001899519 0.004081744 0.003395167 23 1 0.003171966 -0.000714577 0.000985467 ------------------------------------------------------------------- Cartesian Forces: Max 0.036470754 RMS 0.012116244 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 = 0.000004523 at pt 45 Maximum DWI gradient std dev = 0.003251782 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25893 NET REACTION COORDINATE UP TO THIS POINT = 1.55360 # 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 8 0 -2.065610 0.002778 0.195869 2 6 0 -1.376485 -1.138267 -0.252936 3 8 0 -1.870918 -2.214506 0.046040 4 6 0 -0.108289 -0.747260 -0.954780 5 1 0 0.129166 -1.294058 -1.881442 6 6 0 -0.106066 0.746027 -0.953245 7 1 0 0.139636 1.294037 -1.876841 8 6 0 -1.373616 1.141413 -0.254367 9 8 0 -1.864828 2.219622 0.042915 10 6 0 0.914816 0.665951 1.444210 11 1 0 0.511749 1.259049 2.276267 12 6 0 1.288848 1.325900 0.201716 13 1 0 1.209911 2.429620 0.185874 14 6 0 2.486343 0.768202 -0.516525 15 1 0 2.475523 1.157145 -1.570295 16 1 0 3.432624 1.141779 -0.043258 17 6 0 2.485812 -0.755281 -0.532878 18 1 0 2.463377 -1.121239 -1.594757 19 1 0 3.437103 -1.139208 -0.078410 20 6 0 1.295614 -1.329729 0.184878 21 1 0 1.226082 -2.433893 0.156960 22 6 0 0.919955 -0.687449 1.436078 23 1 0 0.522184 -1.293571 2.261287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406521 0.000000 3 O 2.230852 1.221533 0.000000 4 C 2.391163 1.501264 2.502262 0.000000 5 H 3.288472 2.223350 2.926217 1.101850 0.000000 6 C 2.390125 2.378016 3.588597 1.493289 2.253626 7 H 3.290378 3.294206 4.477687 2.253565 2.588121 8 C 1.406435 2.279682 3.405841 2.378806 3.291997 9 O 2.231167 3.406086 4.434133 3.589319 4.474942 10 C 3.298651 3.374250 4.244082 2.966322 3.939396 11 H 3.542464 3.963511 4.766193 3.853491 4.894003 12 C 3.605978 3.658254 4.747929 2.754536 3.542399 13 H 4.076604 4.428522 5.574851 3.623714 4.394039 14 C 4.670509 4.315731 5.310250 3.036578 3.416460 15 H 5.007374 4.673576 5.733422 3.268287 3.407433 16 H 5.620061 5.326359 6.276957 4.115508 4.497227 17 C 4.671314 3.891321 4.630938 2.628198 2.768155 18 H 4.998148 4.067593 4.761677 2.676359 2.358091 19 H 5.626652 4.816750 5.417272 3.673071 3.770589 20 C 3.615733 2.714489 3.290749 1.899746 2.373089 21 H 4.095621 2.935986 3.106741 2.421000 2.580218 22 C 3.305773 2.886112 3.471755 2.603280 3.463994 23 H 3.555721 3.154422 3.388566 3.322505 4.161330 6 7 8 9 10 6 C 0.000000 7 H 1.101687 0.000000 8 C 1.500481 2.223881 0.000000 9 O 2.501412 2.925756 1.221556 0.000000 10 C 2.606991 3.467676 2.889317 3.479072 0.000000 11 H 3.327857 4.169892 3.157934 3.399806 1.098429 12 C 1.901571 2.375311 2.707538 3.281711 1.455755 13 H 2.421543 2.586471 2.920257 3.085215 2.186554 14 C 2.629030 2.762968 3.886810 4.620852 2.514882 15 H 2.685958 2.359889 4.067897 4.750784 3.429915 16 H 3.675190 3.772132 4.810874 5.406678 2.962825 17 C 3.024643 3.392710 4.309316 5.301853 2.897724 18 H 3.240410 3.363466 4.651748 5.707598 3.850638 19 H 4.107735 4.475301 5.326838 6.277493 3.455272 20 C 2.751144 3.531447 3.663914 4.754623 2.390327 21 H 3.622024 4.383397 4.439643 5.587658 3.370895 22 C 2.969248 3.938352 3.385678 4.259927 1.353434 23 H 3.858480 4.895525 3.981422 4.791818 2.159051 11 12 13 14 15 11 H 0.000000 12 C 2.216329 0.000000 13 H 2.495478 1.106652 0.000000 14 C 3.455378 1.503626 2.209740 0.000000 15 H 4.320050 2.139322 2.510995 1.123310 0.000000 16 H 3.731684 2.165569 2.579048 1.122047 1.802254 17 C 3.980672 2.510711 3.505441 1.523571 2.175709 18 H 4.945650 3.255046 4.165384 2.175569 2.278547 19 H 4.455764 3.281803 4.215063 2.175799 2.902342 20 C 3.419082 2.655692 3.760326 2.512194 3.264561 21 H 4.317355 3.760583 4.863625 3.506458 4.176130 22 C 2.159029 2.390252 3.370935 2.895712 3.854944 23 H 2.552685 3.419244 4.317690 3.978073 4.950006 16 17 18 19 20 16 H 0.000000 17 C 2.176009 0.000000 18 H 2.909955 1.123395 0.000000 19 H 2.281262 1.122005 1.802158 0.000000 20 C 3.275242 1.503907 2.138748 2.166009 0.000000 21 H 4.206464 2.209193 2.514453 2.572979 1.106703 22 C 3.442095 2.516604 3.428744 2.972169 1.455728 23 H 4.439878 3.457304 4.320533 3.740958 2.216072 21 22 23 21 H 0.000000 22 C 2.186303 0.000000 23 H 2.494795 1.098442 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): 1.2736336 0.8747860 0.6592251 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 470.3484237512 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000062 0.000003 0.000100 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) = -0.872204076484E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-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=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.73D-07 Max=9.93D-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=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=4.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002878741 -0.000072377 -0.008120836 2 6 0.005258854 -0.000156011 0.002963949 3 8 -0.001121149 0.001959446 -0.001858257 4 6 0.035890231 -0.013019018 0.034717621 5 1 -0.001964026 0.002120325 -0.000521595 6 6 0.035709089 0.013040928 0.035036095 7 1 -0.001948570 -0.002055335 -0.000509602 8 6 0.005013997 0.000087681 0.002942280 9 8 -0.001213406 -0.001946881 -0.001819115 10 6 -0.001654972 -0.003384393 0.002345317 11 1 0.003451746 0.000794492 0.000963738 12 6 -0.038904471 -0.013434618 -0.035498719 13 1 -0.000788393 -0.000703147 -0.000619308 14 6 -0.001208574 -0.000041803 -0.000307401 15 1 0.001348301 -0.000125435 -0.000079538 16 1 -0.001240089 0.000447793 0.001548784 17 6 -0.001184148 -0.000058872 -0.000257132 18 1 0.001382983 0.000120554 -0.000089652 19 1 -0.001229513 -0.000480787 0.001581932 20 6 -0.039385040 0.013580849 -0.035217154 21 1 -0.000814841 0.000709631 -0.000610222 22 6 -0.001714780 0.003386423 0.002455294 23 1 0.003438030 -0.000769446 0.000953522 ------------------------------------------------------------------- Cartesian Forces: Max 0.039385040 RMS 0.012926444 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 = 0.000003664 at pt 29 Maximum DWI gradient std dev = 0.002483554 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 1.81254 # 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 8 0 -2.064827 0.002758 0.193608 2 6 0 -1.374490 -1.138319 -0.251759 3 8 0 -1.871217 -2.213959 0.045504 4 6 0 -0.095433 -0.751737 -0.942235 5 1 0 0.121640 -1.285328 -1.883391 6 6 0 -0.093273 0.750515 -0.940583 7 1 0 0.132171 1.285576 -1.878733 8 6 0 -1.371710 1.141441 -0.253198 9 8 0 -1.865153 2.219077 0.042389 10 6 0 0.914277 0.664839 1.444863 11 1 0 0.526522 1.262553 2.280322 12 6 0 1.274820 1.321016 0.189051 13 1 0 1.206313 2.426585 0.182999 14 6 0 2.485783 0.768179 -0.516647 15 1 0 2.481410 1.156688 -1.570614 16 1 0 3.427078 1.143724 -0.036369 17 6 0 2.485261 -0.755295 -0.532983 18 1 0 2.469411 -1.120803 -1.595125 19 1 0 3.431604 -1.141303 -0.071379 20 6 0 1.281415 -1.324794 0.172316 21 1 0 1.222366 -2.430829 0.154123 22 6 0 0.919394 -0.686333 1.436769 23 1 0 0.536902 -1.296966 2.265297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406049 0.000000 3 O 2.230079 1.221517 0.000000 4 C 2.395395 1.504058 2.503424 0.000000 5 H 3.279288 2.218612 2.924803 1.103456 0.000000 6 C 2.394276 2.384049 3.594657 1.502254 2.253826 7 H 3.281314 3.285170 4.467997 2.253769 2.570929 8 C 1.405933 2.279762 3.405501 2.384906 3.282809 9 O 2.230428 3.405787 4.433041 3.595432 4.465068 10 C 3.298341 3.371700 4.243189 2.953716 3.938109 11 H 3.557604 3.973596 4.778043 3.850852 4.898176 12 C 3.590414 3.641633 4.734364 2.730147 3.523899 13 H 4.071290 4.422454 5.569985 3.614197 4.384607 14 C 4.668875 4.313538 5.309671 3.025549 3.416731 15 H 5.011218 4.677007 5.737460 3.267577 3.410246 16 H 5.613886 5.320636 6.273170 4.101396 4.498633 17 C 4.669677 3.888891 4.630469 2.612945 2.773308 18 H 5.002127 4.071918 4.767359 2.672247 2.371117 19 H 5.620485 4.809479 5.411484 3.653785 3.776240 20 C 3.600026 2.696006 3.278077 1.861808 2.360629 21 H 4.090177 2.928990 3.103077 2.399572 2.583647 22 C 3.305431 2.883978 3.472286 2.587241 3.466796 23 H 3.570738 3.164516 3.401087 3.314421 4.169436 6 7 8 9 10 6 C 0.000000 7 H 1.103286 0.000000 8 C 1.503237 2.219189 0.000000 9 O 2.502492 2.924285 1.221539 0.000000 10 C 2.590917 3.470345 2.887265 3.479629 0.000000 11 H 3.319722 4.177772 3.168071 3.412241 1.098001 12 C 1.863659 2.362760 2.689230 3.269168 1.462062 13 H 2.400119 2.589675 2.913428 3.081677 2.186627 14 C 2.613727 2.768116 3.884455 4.620419 2.515519 15 H 2.681587 2.372861 4.072143 4.756370 3.433791 16 H 3.655829 3.777676 4.803685 5.400953 2.955934 17 C 3.013709 3.393115 4.307217 5.301325 2.897697 18 H 3.240001 3.366569 4.655398 5.711804 3.853374 19 H 4.093806 4.476888 5.321260 6.273813 3.449358 20 C 2.726760 3.513060 3.647252 4.740969 2.390147 21 H 3.612511 4.374093 4.433538 5.582731 3.368099 22 C 2.956659 3.937093 3.383180 4.259039 1.351206 23 H 3.855771 4.899624 3.991422 4.803514 2.159676 11 12 13 14 15 11 H 0.000000 12 C 2.221887 0.000000 13 H 2.493160 1.107706 0.000000 14 C 3.450528 1.506675 2.208361 0.000000 15 H 4.320011 2.139925 2.512701 1.123300 0.000000 16 H 3.714081 2.171280 2.574034 1.121489 1.802322 17 C 3.977820 2.509495 3.503241 1.523562 2.175401 18 H 4.947150 3.251586 4.164265 2.175232 2.277655 19 H 4.443930 3.283679 4.212654 2.176915 2.903676 20 C 3.421682 2.645870 3.752145 2.511117 3.261218 21 H 4.318100 3.752374 4.857526 3.504256 4.174947 22 C 2.159649 2.390100 3.368163 2.895689 3.857586 23 H 2.559583 3.421864 4.318438 3.975195 4.951337 16 17 18 19 20 16 H 0.000000 17 C 2.177135 0.000000 18 H 2.911173 1.123385 0.000000 19 H 2.285299 1.121448 1.802232 0.000000 20 C 3.277346 1.506990 2.139345 2.171720 0.000000 21 H 4.204101 2.207811 2.516179 2.567968 1.107760 22 C 3.436236 2.517264 3.432740 2.965249 1.462030 23 H 4.428064 3.452518 4.320705 3.723383 2.221631 21 22 23 21 H 0.000000 22 C 2.186376 0.000000 23 H 2.492502 1.098012 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): 1.2766051 0.8775061 0.6605106 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 470.6901267160 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000082 0.000002 0.000125 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) = -0.956601808913E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=1.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.90D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.91D-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=5.99D-07 Max=8.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.15D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=4.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003091143 -0.000078939 -0.009094855 2 6 0.006150199 -0.000141333 0.003759105 3 8 -0.001151895 0.002206995 -0.002225984 4 6 0.037399084 -0.012583241 0.036605559 5 1 -0.001677593 0.002178153 -0.000194205 6 6 0.037227860 0.012626592 0.036955638 7 1 -0.001665093 -0.002113225 -0.000182095 8 6 0.005889102 0.000067673 0.003738018 9 8 -0.001258363 -0.002195798 -0.002185890 10 6 -0.001429926 -0.002761562 0.001375202 11 1 0.003661072 0.000836860 0.000898555 12 6 -0.041074927 -0.014404653 -0.036640437 13 1 -0.000934157 -0.000790261 -0.000757975 14 6 -0.001990636 -0.000079683 -0.000397742 15 1 0.001475729 -0.000096742 -0.000057663 16 1 -0.001444841 0.000478394 0.001745020 17 6 -0.001968812 -0.000036565 -0.000346926 18 1 0.001512023 0.000090775 -0.000070370 19 1 -0.001433350 -0.000517164 0.001780113 20 6 -0.041567850 0.014546101 -0.036325754 21 1 -0.000964468 0.000797450 -0.000748022 22 6 -0.001491773 0.002779206 0.001481743 23 1 0.003647469 -0.000809033 0.000888965 ------------------------------------------------------------------- Cartesian Forces: Max 0.041567850 RMS 0.013521539 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 = 0.000003724 at pt 19 Maximum DWI gradient std dev = 0.001958978 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 2.07148 # 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 8 0 -2.064019 0.002737 0.191191 2 6 0 -1.372275 -1.138365 -0.250362 3 8 0 -1.871509 -2.213371 0.044895 4 6 0 -0.082639 -0.755890 -0.929602 5 1 0 0.115548 -1.276702 -1.883917 6 6 0 -0.080534 0.754687 -0.927826 7 1 0 0.126126 1.277209 -1.879203 8 6 0 -1.369585 1.141461 -0.251807 9 8 0 -1.865473 2.218492 0.041791 10 6 0 0.913838 0.663968 1.445166 11 1 0 0.541517 1.266075 2.283918 12 6 0 1.260677 1.316026 0.176548 13 1 0 1.202281 2.423332 0.179697 14 6 0 2.484976 0.768143 -0.516794 15 1 0 2.487553 1.156375 -1.570824 16 1 0 3.420933 1.145702 -0.028975 17 6 0 2.484461 -0.755302 -0.533112 18 1 0 2.475703 -1.120518 -1.595392 19 1 0 3.425509 -1.143449 -0.063840 20 6 0 1.267106 -1.319757 0.159926 21 1 0 1.218206 -2.427547 0.150862 22 6 0 0.918934 -0.685454 1.437108 23 1 0 0.551844 -1.300372 2.268855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405558 0.000000 3 O 2.229260 1.221495 0.000000 4 C 2.399491 1.506922 2.504785 0.000000 5 H 3.270100 2.213878 2.923364 1.105098 0.000000 6 C 2.398300 2.389811 3.600437 1.510579 2.253686 7 H 3.272239 3.276176 4.458346 2.253623 2.553938 8 C 1.405411 2.279828 3.405122 2.390727 3.273670 9 O 2.229644 3.405450 4.431868 3.601256 4.455242 10 C 3.298077 3.368906 4.242404 2.940830 3.935258 11 H 3.572723 3.983278 4.789829 3.847677 4.900818 12 C 3.574710 3.624737 4.720653 2.705716 3.504151 13 H 4.065480 4.415764 5.564654 3.604028 4.373757 14 C 4.666953 4.310933 5.308850 3.014256 3.415349 15 H 5.015216 4.680569 5.741703 3.267080 3.412375 16 H 5.607098 5.314208 6.268873 4.086832 4.498269 17 C 4.667752 3.886012 4.629744 2.597539 2.776379 18 H 5.006262 4.076317 4.773167 2.668585 2.382850 19 H 5.613706 4.801410 5.405086 3.634123 3.779719 20 C 3.584182 2.677231 3.265376 1.823960 2.346323 21 H 4.084227 2.921226 3.098941 2.377822 2.584690 22 C 3.305136 2.881374 3.472659 2.570880 3.467594 23 H 3.585738 3.174103 3.413532 3.305927 4.175695 6 7 8 9 10 6 C 0.000000 7 H 1.104924 0.000000 8 C 1.506070 2.214497 0.000000 9 O 2.503775 2.922790 1.221516 0.000000 10 C 2.574509 3.471021 2.884742 3.480026 0.000000 11 H 3.311158 4.183808 3.177694 3.424593 1.097570 12 C 1.825813 2.348367 2.670625 3.256597 1.467946 13 H 2.378360 2.590517 2.905836 3.077677 2.186315 14 C 2.598263 2.771188 3.881652 4.619734 2.515674 15 H 2.677662 2.384541 4.076462 4.762086 3.437330 16 H 3.636083 3.781057 4.795700 5.394625 2.947996 17 C 3.002510 3.391874 4.304708 5.300556 2.897372 18 H 3.239813 3.368999 4.659185 5.716220 3.856009 19 H 4.079427 4.476724 5.314985 6.269633 3.442723 20 C 2.702343 3.493439 3.630325 4.727178 2.389938 21 H 3.602348 4.363373 4.426807 5.577334 3.365312 22 C 2.943783 3.934274 3.380440 4.258255 1.349456 23 H 3.852524 4.902198 4.001022 4.815147 2.160587 11 12 13 14 15 11 H 0.000000 12 C 2.227261 0.000000 13 H 2.490702 1.108850 0.000000 14 C 3.445135 1.509903 2.206820 0.000000 15 H 4.319505 2.141033 2.514245 1.123259 0.000000 16 H 3.695267 2.176684 2.568716 1.120952 1.802391 17 C 3.974500 2.508319 3.500828 1.523533 2.175170 18 H 4.948328 3.248508 4.163102 2.174972 2.277056 19 H 4.431160 3.285315 4.209985 2.178062 2.905159 20 C 3.424083 2.635843 3.743703 2.510077 3.258254 21 H 4.318643 3.743902 4.850991 3.501844 4.173720 22 C 2.160555 2.389920 3.365401 2.895370 3.860124 23 H 2.566512 3.424285 4.318984 3.971851 4.952344 16 17 18 19 20 16 H 0.000000 17 C 2.178291 0.000000 18 H 2.912538 1.123343 0.000000 19 H 2.289421 1.120913 1.802307 0.000000 20 C 3.279199 1.510253 2.140455 2.177122 0.000000 21 H 4.201483 2.206269 2.517743 2.562653 1.108906 22 C 3.429654 2.517443 3.436403 2.957282 1.467909 23 H 4.415311 3.447191 4.320415 3.704597 2.227006 21 22 23 21 H 0.000000 22 C 2.186065 0.000000 23 H 2.490071 1.097580 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): 1.2797442 0.8803456 0.6618437 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 471.0577181275 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000099 0.000002 0.000146 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) = -0.104405431683 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=2.57D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=3.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003296942 -0.000085057 -0.009979428 2 6 0.006979492 -0.000123639 0.004510145 3 8 -0.001145809 0.002425784 -0.002583424 4 6 0.038138627 -0.012014672 0.037840871 5 1 -0.001378772 0.002201095 0.000112312 6 6 0.037990762 0.012087049 0.038226619 7 1 -0.001368988 -0.002136465 0.000125238 8 6 0.006706396 0.000045926 0.004492199 9 8 -0.001267151 -0.002416272 -0.002543052 10 6 -0.001176523 -0.002233630 0.000430419 11 1 0.003820523 0.000866242 0.000809907 12 6 -0.042449839 -0.015042187 -0.037142960 13 1 -0.001066772 -0.000857147 -0.000881415 14 6 -0.002782395 -0.000116404 -0.000472548 15 1 0.001578698 -0.000062261 -0.000028982 16 1 -0.001636584 0.000497688 0.001918715 17 6 -0.002761859 -0.000016486 -0.000419929 18 1 0.001616218 0.000054552 -0.000043791 19 1 -0.001624167 -0.000541673 0.001955563 20 6 -0.042935471 0.015171890 -0.036791960 21 1 -0.001100689 0.000864582 -0.000870734 22 6 -0.001239751 0.002266845 0.000535008 23 1 0.003807112 -0.000835761 0.000801227 ------------------------------------------------------------------- Cartesian Forces: Max 0.042935471 RMS 0.013876958 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 = 0.000004321 at pt 28 Maximum DWI gradient std dev = 0.001620255 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 2.33043 # 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 8 0 -2.063175 0.002715 0.188607 2 6 0 -1.369834 -1.138404 -0.248748 3 8 0 -1.871790 -2.212743 0.044209 4 6 0 -0.069950 -0.759763 -0.916893 5 1 0 0.110717 -1.268160 -1.883237 6 6 0 -0.067889 0.758590 -0.914984 7 1 0 0.121332 1.268921 -1.878465 8 6 0 -1.367237 1.141474 -0.250199 9 8 0 -1.865787 2.217866 0.041115 10 6 0 0.913496 0.663278 1.445156 11 1 0 0.556802 1.269631 2.287069 12 6 0 1.246456 1.310968 0.164204 13 1 0 1.197828 2.419909 0.176001 14 6 0 2.483922 0.768097 -0.516960 15 1 0 2.493953 1.156213 -1.570909 16 1 0 3.414173 1.147702 -0.021063 17 6 0 2.483413 -0.755303 -0.533260 18 1 0 2.482252 -1.120391 -1.595541 19 1 0 3.418801 -1.145633 -0.055780 20 6 0 1.252727 -1.314660 0.147704 21 1 0 1.213613 -2.424095 0.147209 22 6 0 0.918571 -0.684751 1.437133 23 1 0 0.567078 -1.303804 2.271972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405046 0.000000 3 O 2.228393 1.221469 0.000000 4 C 2.403424 1.509797 2.506291 0.000000 5 H 3.260900 2.209168 2.921921 1.106765 0.000000 6 C 2.402171 2.395312 3.605957 1.518356 2.253249 7 H 3.263148 3.267227 4.448730 2.253169 2.537108 8 C 1.404867 2.279881 3.404706 2.396276 3.264583 9 O 2.228813 3.405076 4.430614 3.606811 4.445456 10 C 3.297852 3.365854 4.241694 2.927711 3.931045 11 H 3.587883 3.992610 4.801605 3.844039 4.902126 12 C 3.558901 3.607621 4.706846 2.681347 3.483364 13 H 4.059203 4.408503 5.558902 3.593326 4.361666 14 C 4.664731 4.307914 5.307781 3.002759 3.412500 15 H 5.019349 4.684254 5.746145 3.266849 3.413935 16 H 5.599669 5.307057 6.264045 4.071861 4.496322 17 C 4.665527 3.882683 4.628757 2.582026 2.777616 18 H 5.010534 4.080777 4.779089 2.665399 2.393488 19 H 5.606290 4.792528 5.398063 3.614111 3.781275 20 C 3.568242 2.658208 3.252671 1.786268 2.330466 21 H 4.077801 2.912728 3.094348 2.355812 2.583656 22 C 3.304881 2.878332 3.472911 2.554259 3.466678 23 H 3.600782 3.183240 3.425956 3.297066 4.180347 6 7 8 9 10 6 C 0.000000 7 H 1.106589 0.000000 8 C 1.508922 2.209826 0.000000 9 O 2.505204 2.921288 1.221489 0.000000 10 C 2.557823 3.469984 2.881778 3.480300 0.000000 11 H 3.302203 4.188235 3.186861 3.436917 1.097138 12 C 1.788091 2.332417 2.651763 3.244021 1.473500 13 H 2.356325 2.589295 2.897516 3.073231 2.185715 14 C 2.582683 2.772428 3.878401 4.618792 2.515377 15 H 2.674205 2.395125 4.080843 4.767919 3.440564 16 H 3.615973 3.782518 4.786901 5.387680 2.939022 17 C 2.991107 3.389172 4.301789 5.299545 2.896747 18 H 3.239899 3.370876 4.663104 5.720843 3.858537 19 H 4.064641 4.474993 5.307996 6.264933 3.435335 20 C 2.678002 3.472795 3.613188 4.713303 2.389707 21 H 3.591655 4.351414 4.419503 5.571514 3.362531 22 C 2.930664 3.930092 3.377441 4.257547 1.348063 23 H 3.848810 4.903441 4.010275 4.826771 2.161723 11 12 13 14 15 11 H 0.000000 12 C 2.232463 0.000000 13 H 2.488104 1.110069 0.000000 14 C 3.439172 1.513279 2.205156 0.000000 15 H 4.318497 2.142618 2.515663 1.123185 0.000000 16 H 3.675175 2.181737 2.563109 1.120438 1.802471 17 C 3.970698 2.507188 3.498249 1.523487 2.175022 18 H 4.949164 3.245828 4.161950 2.174793 2.276768 19 H 4.417407 3.286696 4.207082 2.179232 2.906796 20 C 3.426332 2.625687 3.735079 2.509082 3.255685 21 H 4.319030 3.735246 4.844116 3.499271 4.172506 22 C 2.161684 2.389719 3.362641 2.894749 3.862551 23 H 2.573501 3.426555 4.319373 3.968023 4.953006 16 17 18 19 20 16 H 0.000000 17 C 2.179470 0.000000 18 H 2.914053 1.123268 0.000000 19 H 2.293603 1.120400 1.802395 0.000000 20 C 3.280786 1.513664 2.142049 2.182167 0.000000 21 H 4.198633 2.204608 2.519180 2.557054 1.110125 22 C 3.422317 2.517172 3.439766 2.948280 1.473456 23 H 4.401573 3.441296 4.319628 3.684532 2.232207 21 22 23 21 H 0.000000 22 C 2.185468 0.000000 23 H 2.487504 1.097146 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): 1.2830295 0.8832973 0.6632218 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 471.4494777326 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000114 0.000002 0.000165 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) = -0.113293358187 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=9.73D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=2.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.58D-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 8 0.003492780 -0.000090502 -0.010761984 2 6 0.007711807 -0.000106993 0.005196733 3 8 -0.001106799 0.002610044 -0.002921180 4 6 0.037947220 -0.011277251 0.038267166 5 1 -0.001087815 0.002192959 0.000380563 6 6 0.037837729 0.011386824 0.038691338 7 1 -0.001080258 -0.002128564 0.000395039 8 6 0.007430904 0.000026801 0.005184418 9 8 -0.001243749 -0.002602359 -0.002881135 10 6 -0.000893044 -0.001787612 -0.000451024 11 1 0.003932348 0.000883110 0.000704867 12 6 -0.042856819 -0.015262614 -0.036877854 13 1 -0.001180463 -0.000897858 -0.000984572 14 6 -0.003550355 -0.000151016 -0.000526470 15 1 0.001655495 -0.000023741 0.000006084 16 1 -0.001809269 0.000504917 0.002066046 17 6 -0.003529409 0.000000533 -0.000470802 18 1 0.001693717 0.000013667 -0.000010273 19 1 -0.001795776 -0.000553405 0.002104314 20 6 -0.043313128 0.015372449 -0.036488522 21 1 -0.001217515 0.000904948 -0.000973298 22 6 -0.000956746 0.001835774 -0.000346845 23 1 0.003919143 -0.000850111 0.000697392 ------------------------------------------------------------------- Cartesian Forces: Max 0.043313128 RMS 0.013935864 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= -0.0026630425 Current lowest Hessian eigenvalue = 0.0002735424 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005309 at pt 28 Maximum DWI gradient std dev = 0.001436989 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 2.58938 # 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 8 0 -2.062278 0.002692 0.185824 2 6 0 -1.367155 -1.138439 -0.246908 3 8 0 -1.872060 -2.212070 0.043437 4 6 0 -0.057418 -0.763381 -0.904120 5 1 0 0.106968 -1.259637 -1.881545 6 6 0 -0.055386 0.762252 -0.902062 7 1 0 0.117611 1.260653 -1.876707 8 6 0 -1.364652 1.141482 -0.248361 9 8 0 -1.866093 2.217195 0.040353 10 6 0 0.913253 0.662726 1.444865 11 1 0 0.572534 1.273253 2.289805 12 6 0 1.232190 1.305884 0.152015 13 1 0 1.192942 2.416360 0.171920 14 6 0 2.482611 0.768039 -0.517140 15 1 0 2.500643 1.156212 -1.570848 16 1 0 3.406741 1.149719 -0.012570 17 6 0 2.482109 -0.755298 -0.533420 18 1 0 2.489094 -1.120435 -1.595548 19 1 0 3.411427 -1.147852 -0.047133 20 6 0 1.238316 -1.309543 0.135653 21 1 0 1.208575 -2.420519 0.143173 22 6 0 0.918307 -0.684181 1.436877 23 1 0 0.582758 -1.307292 2.274679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404505 0.000000 3 O 2.227471 1.221438 0.000000 4 C 2.407137 1.512616 2.507885 0.000000 5 H 3.251633 2.204487 2.920485 1.108445 0.000000 6 C 2.405836 2.400541 3.611214 1.525636 2.252505 7 H 3.253985 3.258285 4.439093 2.252394 2.520317 8 C 1.404294 2.279924 3.404250 2.401538 3.255507 9 O 2.227930 3.404664 4.429269 3.612086 4.435653 10 C 3.297668 3.362522 4.241040 2.914398 3.925630 11 H 3.603234 4.001695 4.813490 3.840036 4.902289 12 C 3.543018 3.590328 4.692990 2.657136 3.461703 13 H 4.052462 4.400694 5.552756 3.582180 4.348449 14 C 4.662181 4.304461 5.306454 2.991112 3.408336 15 H 5.023620 4.688081 5.750806 3.266962 3.415046 16 H 5.591530 5.299120 6.258634 4.056503 4.492947 17 C 4.662973 3.878882 4.627498 2.566453 2.777246 18 H 5.014947 4.085316 4.785144 2.662759 2.403268 19 H 5.598167 4.782766 5.390362 3.593763 3.781140 20 C 3.552239 2.638960 3.239984 1.748813 2.313336 21 H 4.070903 2.903494 3.089289 2.333595 2.580827 22 C 3.304666 2.874860 3.473077 2.537435 3.464295 23 H 3.616018 3.192032 3.438487 3.287921 4.183639 6 7 8 9 10 6 C 0.000000 7 H 1.108270 0.000000 8 C 1.511727 2.205179 0.000000 9 O 2.506724 2.919789 1.221456 0.000000 10 C 2.540912 3.467478 2.878380 3.480487 0.000000 11 H 3.292935 4.191293 3.195675 3.449342 1.096703 12 C 1.750562 2.315178 2.632664 3.231457 1.478794 13 H 2.334059 2.586284 2.888466 3.068334 2.184913 14 C 2.567027 2.772060 3.874679 4.617583 2.514644 15 H 2.671284 2.404849 4.085302 4.773891 3.443524 16 H 3.595504 3.782287 4.777223 5.380064 2.928952 17 C 2.979553 3.385164 4.298442 5.298282 2.895809 18 H 3.240341 3.372323 4.667177 5.725696 3.860964 19 H 4.049468 4.471853 5.300234 6.259665 3.427116 20 C 2.653837 3.451301 3.595891 4.699395 2.389466 21 H 3.580523 4.338335 4.411650 5.565298 3.359765 22 C 2.917342 3.924708 3.374163 4.256893 1.346940 23 H 3.844727 4.903540 4.019282 4.838500 2.163051 11 12 13 14 15 11 H 0.000000 12 C 2.237489 0.000000 13 H 2.485364 1.111348 0.000000 14 C 3.432575 1.516772 2.203409 0.000000 15 H 4.316937 2.144675 2.517001 1.123078 0.000000 16 H 3.653618 2.186355 2.557210 1.119950 1.802577 17 C 3.966371 2.506111 3.495550 1.523424 2.174964 18 H 4.949638 3.243579 4.160873 2.174704 2.276810 19 H 4.402539 3.287789 4.203958 2.180423 2.908598 20 C 3.428480 2.615485 3.726355 2.508137 3.253545 21 H 4.319321 3.726489 4.836990 3.496582 4.171368 22 C 2.163006 2.389508 3.359895 2.893816 3.864873 23 H 2.580610 3.428724 4.319664 3.963671 4.953303 16 17 18 19 20 16 H 0.000000 17 C 2.180670 0.000000 18 H 2.915732 1.123160 0.000000 19 H 2.297836 1.119913 1.802509 0.000000 20 C 3.282074 1.517190 2.144123 2.186771 0.000000 21 H 4.195568 2.202869 2.520536 2.551168 1.111400 22 C 3.414146 2.516467 3.442861 2.938184 1.478739 23 H 4.386718 3.434771 4.318297 3.663004 2.237229 21 22 23 21 H 0.000000 22 C 2.184673 0.000000 23 H 2.484801 1.096710 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): 1.2864448 0.8863587 0.6646447 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 471.8644988830 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000128 0.000002 0.000182 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) = -0.122118825130 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=9.67D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.17D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.54D-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=3.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=7.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=1.88D-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 8 0.003664811 -0.000095043 -0.011421564 2 6 0.008306140 -0.000095523 0.005798711 3 8 -0.001039018 0.002750880 -0.003228683 4 6 0.036599339 -0.010299672 0.037669269 5 1 -0.000818332 0.002152619 0.000596581 6 6 0.036542141 0.010454179 0.038130319 7 1 -0.000812366 -0.002088227 0.000613272 8 6 0.008021956 0.000014858 0.005794501 9 8 -0.001192465 -0.002745050 -0.003189545 10 6 -0.000569658 -0.001405835 -0.001239133 11 1 0.003993980 0.000885736 0.000589003 12 6 -0.042055705 -0.014956830 -0.035654606 13 1 -0.001269185 -0.000904905 -0.001062444 14 6 -0.004261647 -0.000181907 -0.000552091 15 1 0.001702852 0.000017593 0.000047434 16 1 -0.001954692 0.000497891 0.002181335 17 6 -0.004238271 0.000012879 -0.000492043 18 1 0.001741114 -0.000030659 0.000030164 19 1 -0.001939931 -0.000549973 0.002220533 20 6 -0.042460663 0.015038512 -0.035229306 21 1 -0.001308715 0.000910980 -0.001050733 22 6 -0.000632666 0.001467900 -0.001134068 23 1 0.003980980 -0.000850403 0.000583094 ------------------------------------------------------------------- Cartesian Forces: Max 0.042460663 RMS 0.013620084 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 = 0.000006548 at pt 19 Maximum DWI gradient std dev = 0.001402733 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 2.84833 # 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 8 0 -2.061310 0.002667 0.182786 2 6 0 -1.364201 -1.138473 -0.244809 3 8 0 -1.872319 -2.211343 0.042563 4 6 0 -0.045117 -0.766746 -0.891290 5 1 0 0.104126 -1.251028 -1.879000 6 6 0 -0.043094 0.765678 -0.889068 7 1 0 0.114794 1.252310 -1.874084 8 6 0 -1.361797 1.141489 -0.246262 9 8 0 -1.866394 2.216469 0.039488 10 6 0 0.913124 0.662280 1.444307 11 1 0 0.588981 1.276991 2.292161 12 6 0 1.217914 1.300822 0.139992 13 1 0 1.187574 2.412732 0.167430 14 6 0 2.481019 0.767969 -0.517328 15 1 0 2.507706 1.156388 -1.570607 16 1 0 3.398522 1.151749 -0.003363 17 6 0 2.480526 -0.755290 -0.533587 18 1 0 2.496313 -1.120671 -1.595381 19 1 0 3.403274 -1.150103 -0.037763 20 6 0 1.223911 -1.304458 0.123782 21 1 0 1.203041 -2.416869 0.138732 22 6 0 0.918156 -0.683710 1.436357 23 1 0 0.599154 -1.310881 2.277012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403923 0.000000 3 O 2.226481 1.221398 0.000000 4 C 2.410534 1.515290 2.509504 0.000000 5 H 3.242195 2.199826 2.919065 1.110123 0.000000 6 C 2.409202 2.405450 3.616165 1.532427 2.251387 7 H 3.244650 3.249278 4.429338 2.251231 2.503365 8 C 1.403680 2.279964 3.403752 2.406464 3.246367 9 O 2.226981 3.404212 4.427816 3.617038 4.425729 10 C 3.297542 3.358874 4.240434 2.900923 3.919131 11 H 3.619034 4.010686 4.825677 3.835792 4.901484 12 C 3.527088 3.572891 4.679137 2.633177 3.439300 13 H 4.045232 4.392329 5.546224 3.570643 4.334151 14 C 4.659249 4.300524 5.304840 2.979355 3.402957 15 H 5.028059 4.692099 5.755740 3.267540 3.415839 16 H 5.582545 5.290269 6.252540 4.040753 4.488251 17 C 4.660040 3.874552 4.625937 2.550873 2.775458 18 H 5.019532 4.089980 4.791385 2.660803 2.412466 19 H 5.589204 4.771983 5.381873 3.573076 3.779513 20 C 3.536203 2.619491 3.227332 1.711705 2.295192 21 H 4.063506 2.893464 3.083719 2.311222 2.576440 22 C 3.304508 2.870937 3.473193 2.520462 3.460647 23 H 3.631702 3.200635 3.451343 3.278613 4.185817 6 7 8 9 10 6 C 0.000000 7 H 1.109953 0.000000 8 C 1.514401 2.200547 0.000000 9 O 2.508272 2.918298 1.221414 0.000000 10 C 2.523823 3.463696 2.874531 3.480623 0.000000 11 H 3.283470 4.193216 3.204292 3.462083 1.096264 12 C 1.713325 2.296896 2.613328 3.218923 1.483870 13 H 2.311605 2.581708 2.878627 3.062941 2.183992 14 C 2.551341 2.770270 3.870430 4.616080 2.513460 15 H 2.669032 2.413986 4.089886 4.780055 3.446236 16 H 3.574667 3.780554 4.766523 5.371667 2.917624 17 C 2.967890 3.379953 4.294621 5.296742 2.894532 18 H 3.241262 3.373477 4.671456 5.730839 3.863302 19 H 4.033905 4.467412 5.291575 6.253733 3.417910 20 C 2.629948 3.429091 3.578473 4.685511 2.389232 21 H 3.569010 4.324186 4.403240 5.558696 3.357043 22 C 2.903847 3.918237 3.370570 4.256289 1.346023 23 H 3.840396 4.902667 4.028195 4.850529 2.164564 11 12 13 14 15 11 H 0.000000 12 C 2.242310 0.000000 13 H 2.482479 1.112662 0.000000 14 C 3.425221 1.520341 2.201621 0.000000 15 H 4.314745 2.147225 2.518317 1.122932 0.000000 16 H 3.630239 2.190394 2.550988 1.119491 1.802729 17 C 3.961434 2.505093 3.492780 1.523346 2.175009 18 H 4.949715 3.241828 4.159956 2.174717 2.277222 19 H 4.386294 3.288530 4.200622 2.181637 2.910593 20 C 3.430580 2.605337 3.717623 2.507249 3.251899 21 H 4.319598 3.717721 4.829711 3.493828 4.170390 22 C 2.164511 2.389306 3.357188 2.892542 3.867100 23 H 2.587937 3.430847 4.319938 3.958708 4.953197 16 17 18 19 20 16 H 0.000000 17 C 2.181892 0.000000 18 H 2.917601 1.123013 0.000000 19 H 2.302114 1.119457 1.802670 0.000000 20 C 3.282994 1.520790 2.146696 2.190787 0.000000 21 H 4.192298 2.201096 2.521870 2.544970 1.112707 22 C 3.404984 2.515313 3.445714 2.926835 1.483801 23 H 4.370482 3.427493 4.316343 3.639660 2.242044 21 22 23 21 H 0.000000 22 C 2.183765 0.000000 23 H 2.481961 1.096269 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): 1.2899803 0.8895349 0.6661153 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 472.3029831665 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000142 0.000002 0.000200 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) = -0.130624503998 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=2.25D-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=5.46D-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=4.67D-07 Max=5.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.82D-08 Max=7.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.62D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.76D-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 8 0.003786190 -0.000098386 -0.011923750 2 6 0.008709161 -0.000093666 0.006290374 3 8 -0.000946914 0.002834074 -0.003492091 4 6 0.033842199 -0.008998385 0.035798528 5 1 -0.000580680 0.002074113 0.000747035 6 6 0.033845851 0.009203152 0.036286711 7 1 -0.000575609 -0.002009426 0.000766396 8 6 0.008426733 0.000015082 0.006296686 9 8 -0.001117923 -0.002830061 -0.003454411 10 6 -0.000189254 -0.001071797 -0.001902565 11 1 0.003997436 0.000869785 0.000467237 12 6 -0.039768494 -0.014001108 -0.033252955 13 1 -0.001325375 -0.000869078 -0.001108731 14 6 -0.004878393 -0.000205991 -0.000537902 15 1 0.001715171 0.000060761 0.000095157 16 1 -0.002061046 0.000472526 0.002255514 17 6 -0.004850525 0.000017389 -0.000472039 18 1 0.001752659 -0.000077474 0.000077716 19 1 -0.002044832 -0.000527060 0.002295060 20 6 -0.040104233 0.014048155 -0.032802470 21 1 -0.001366567 0.000873513 -0.001096841 22 6 -0.000250208 0.001146279 -0.001795983 23 1 0.003984655 -0.000832396 0.000463325 ------------------------------------------------------------------- Cartesian Forces: Max 0.040104233 RMS 0.012841729 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 = 0.000007894 at pt 19 Maximum DWI gradient std dev = 0.001538309 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 3.10728 # 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 8 0 -2.060245 0.002639 0.179395 2 6 0 -1.360909 -1.138512 -0.242385 3 8 0 -1.872570 -2.210546 0.041553 4 6 0 -0.033161 -0.769823 -0.878415 5 1 0 0.102027 -1.242183 -1.875736 6 6 0 -0.031126 0.768842 -0.876007 7 1 0 0.112718 1.243754 -1.870725 8 6 0 -1.358609 1.141499 -0.243833 9 8 0 -1.866695 2.215673 0.038489 10 6 0 0.913143 0.661917 1.443483 11 1 0 0.606586 1.280915 2.294182 12 6 0 1.203671 1.295851 0.128160 13 1 0 1.181623 2.409088 0.162466 14 6 0 2.479093 0.767886 -0.517516 15 1 0 2.515290 1.156776 -1.570131 16 1 0 3.389315 1.153778 0.006799 17 6 0 2.478612 -0.755282 -0.533749 18 1 0 2.504060 -1.121143 -1.594984 19 1 0 3.394145 -1.152380 -0.027427 20 6 0 1.209556 -1.299476 0.112121 21 1 0 1.196904 -2.413210 0.133820 22 6 0 0.918152 -0.683318 1.435573 23 1 0 0.616704 -1.314636 2.279018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403280 0.000000 3 O 2.225401 1.221341 0.000000 4 C 2.413447 1.517689 2.511065 0.000000 5 H 3.232424 2.195168 2.917663 1.111778 0.000000 6 C 2.412108 2.409937 3.620715 1.538668 2.249758 7 H 3.234985 3.240101 4.419317 2.249545 2.485965 8 C 1.403003 2.280012 3.403205 2.410945 3.237052 9 O 2.225946 3.403713 4.426223 3.621566 4.415529 10 C 3.297514 3.354848 4.239887 2.887314 3.911614 11 H 3.635698 4.019805 4.838475 3.831471 4.899880 12 C 3.511149 3.555347 4.665359 2.609589 3.416261 13 H 4.037448 4.383359 5.539289 3.558737 4.318747 14 C 4.655843 4.296006 5.302884 2.967527 3.396407 15 H 5.032733 4.696401 5.761050 3.268771 3.416466 16 H 5.572487 5.280276 6.245583 4.024573 4.482280 17 C 4.656633 3.869583 4.624018 2.535352 2.772392 18 H 5.024359 4.094852 4.797910 2.659772 2.421412 19 H 5.579176 4.759930 5.372407 3.552035 3.776553 20 C 3.520174 2.599784 3.214736 1.675124 2.276286 21 H 4.055542 2.882498 3.077541 2.288755 2.570676 22 C 3.304447 2.866508 3.473305 2.503402 3.455888 23 H 3.648244 3.209275 3.464878 3.269331 4.187138 6 7 8 9 10 6 C 0.000000 7 H 1.111619 0.000000 8 C 1.516815 2.195913 0.000000 9 O 2.509768 2.916814 1.221355 0.000000 10 C 2.506614 3.458784 2.870173 3.480756 0.000000 11 H 3.273987 4.194250 3.212935 3.475492 1.095821 12 C 1.676548 2.277813 2.593739 3.206441 1.488742 13 H 2.289016 2.575738 2.867863 3.056963 2.183047 14 C 2.535688 2.767192 3.865546 4.614228 2.511762 15 H 2.667684 2.422865 4.094679 4.786514 3.448715 16 H 3.553440 3.777469 4.754550 5.362301 2.904723 17 C 2.956159 3.373588 4.290232 5.294876 2.892852 18 H 3.242859 3.374505 4.676042 5.736381 3.865566 19 H 4.017918 4.461722 5.281797 6.246964 3.407436 20 C 2.606459 3.406281 3.560974 4.671725 2.389027 21 H 3.557142 4.308949 4.394226 5.551692 3.354422 22 C 2.890208 3.910746 3.366601 4.255745 1.345268 23 H 3.835980 4.900992 4.037231 4.863159 2.166277 11 12 13 14 15 11 H 0.000000 12 C 2.246861 0.000000 13 H 2.479446 1.113984 0.000000 14 C 3.416889 1.523925 2.199852 0.000000 15 H 4.311784 2.150321 2.519692 1.122740 0.000000 16 H 3.604423 2.193616 2.544394 1.119072 1.802952 17 C 3.955726 2.504145 3.490004 1.523255 2.175178 18 H 4.949333 3.240694 4.159327 2.174854 2.278082 19 H 4.368212 3.288802 4.197067 2.182872 2.912821 20 C 3.432693 2.595383 3.709011 2.506423 3.250860 21 H 4.319977 3.709071 4.822407 3.491077 4.169699 22 C 2.166216 2.389134 3.354578 2.890863 3.869245 23 H 2.595615 3.432982 4.320306 3.952973 4.952622 16 17 18 19 20 16 H 0.000000 17 C 2.183136 0.000000 18 H 2.919700 1.122819 0.000000 19 H 2.306417 1.119040 1.802904 0.000000 20 C 3.283428 1.524400 2.149825 2.193978 0.000000 21 H 4.188819 2.199351 2.523263 2.538416 1.114017 22 C 3.394549 2.513651 3.448343 2.913919 1.488655 23 H 4.352404 3.419245 4.313634 3.613889 2.246586 21 22 23 21 H 0.000000 22 C 2.182840 0.000000 23 H 2.478986 1.095825 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): 1.2936335 0.8928404 0.6676406 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 472.7664781780 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000159 0.000002 0.000221 Rot= 1.000000 0.000000 -0.000001 0.000001 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) = -0.138499208374 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.31D-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=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.67D-08 Max=7.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.58D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003811102 -0.000100184 -0.012211778 2 6 0.008845736 -0.000106278 0.006632741 3 8 -0.000835825 0.002836272 -0.003690908 4 6 0.029445967 -0.007302700 0.032403735 5 1 -0.000384657 0.001946280 0.000817931 6 6 0.029508046 0.007557871 0.032896717 7 1 -0.000379838 -0.001881116 0.000839954 8 6 0.008570817 0.000033016 0.006651771 9 8 -0.001025682 -0.002833998 -0.003655188 10 6 0.000273707 -0.000771341 -0.002401015 11 1 0.003927640 0.000827343 0.000344535 12 6 -0.035721417 -0.012274313 -0.029461569 13 1 -0.001338389 -0.000780055 -0.001114428 14 6 -0.005350560 -0.000217691 -0.000465839 15 1 0.001683331 0.000104569 0.000149368 16 1 -0.002110685 0.000422306 0.002273830 17 6 -0.005316555 0.000008342 -0.000392612 18 1 0.001719086 -0.000125642 0.000132663 19 1 -0.002093017 -0.000477833 0.002313108 20 6 -0.035979820 0.012284859 -0.029009696 21 1 -0.001380346 0.000782442 -0.001102825 22 6 0.000216223 0.000856238 -0.002293583 23 1 0.003915135 -0.000788387 0.000343089 ------------------------------------------------------------------- Cartesian Forces: Max 0.035979820 RMS 0.011518497 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 = 0.000009167 at pt 19 Maximum DWI gradient std dev = 0.001902240 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 3.36622 # 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 8 0 -2.059046 0.002607 0.175477 2 6 0 -1.357166 -1.138565 -0.239513 3 8 0 -1.872819 -2.209654 0.040351 4 6 0 -0.021752 -0.772529 -0.865521 5 1 0 0.100496 -1.232893 -1.871874 6 6 0 -0.019680 0.771667 -0.862906 7 1 0 0.111215 1.234796 -1.866741 8 6 0 -1.354980 1.141523 -0.240950 9 8 0 -1.867009 2.214781 0.037298 10 6 0 0.913390 0.661626 1.442369 11 1 0 0.626086 1.285119 2.295928 12 6 0 1.189537 1.291088 0.116586 13 1 0 1.174903 2.405536 0.156900 14 6 0 2.476732 0.767790 -0.517682 15 1 0 2.523648 1.157449 -1.569317 16 1 0 3.378781 1.155765 0.018325 17 6 0 2.476266 -0.755280 -0.533881 18 1 0 2.512592 -1.121934 -1.594253 19 1 0 3.383707 -1.154651 -0.015703 20 6 0 1.195328 -1.294716 0.100735 21 1 0 1.189971 -2.409650 0.128310 22 6 0 0.918375 -0.682989 1.434505 23 1 0 0.636143 -1.318642 2.280759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.402543 0.000000 3 O 2.224193 1.221251 0.000000 4 C 2.415591 1.519604 2.512445 0.000000 5 H 3.222069 2.190497 2.916271 1.113386 0.000000 6 C 2.414271 2.413808 3.624675 1.544199 2.247381 7 H 3.224744 3.230612 4.408812 2.247104 2.467718 8 C 1.402230 2.280089 3.402598 2.414783 3.227410 9 O 2.224789 3.403160 4.424440 3.625476 4.404824 10 C 3.297681 3.350349 4.239441 2.873612 3.903103 11 H 3.653914 4.029391 4.852380 3.827318 4.897673 12 C 3.495274 3.537756 4.651777 2.586555 3.392708 13 H 4.029000 4.373690 5.531922 3.546466 4.302144 14 C 4.651801 4.290727 5.300487 2.955671 3.388667 15 H 5.037762 4.701146 5.766917 3.270963 3.417154 16 H 5.560974 5.268740 6.237454 4.007883 4.475008 17 C 4.652595 3.863775 4.621632 2.519995 2.768144 18 H 5.029553 4.100075 4.804882 2.660081 2.430553 19 H 5.567706 4.746179 5.361645 3.530631 3.772395 20 C 3.504224 2.579801 3.202231 1.639394 2.256915 21 H 4.046891 2.870341 3.070573 2.266305 2.563679 22 C 3.304578 2.861464 3.473491 2.486358 3.450140 23 H 3.666328 3.218304 3.479687 3.260390 4.187915 6 7 8 9 10 6 C 0.000000 7 H 1.113242 0.000000 8 C 1.518765 2.191261 0.000000 9 O 2.511089 2.915322 1.221261 0.000000 10 C 2.489382 3.452857 2.865199 3.480967 0.000000 11 H 3.264794 4.194692 3.221955 3.490158 1.095376 12 C 1.640551 2.258214 2.573862 3.194052 1.493379 13 H 2.266399 2.568500 2.855927 3.050233 2.182210 14 C 2.520172 2.762920 3.859828 4.611927 2.509405 15 H 2.667651 2.431929 4.099825 4.793436 3.450945 16 H 3.531804 3.773156 4.740877 5.351653 2.889676 17 C 2.944413 3.366063 4.285104 5.292593 2.890635 18 H 3.245457 3.375653 4.681108 5.742519 3.867765 19 H 4.001437 4.454773 5.270513 6.239062 3.395188 20 C 2.583561 3.383001 3.543456 4.658165 2.388880 21 H 3.544932 4.292544 4.384514 5.544256 3.352013 22 C 2.876468 3.902260 3.362163 4.255305 1.344647 23 H 3.831727 4.898710 4.046728 4.876881 2.168231 11 12 13 14 15 11 H 0.000000 12 C 2.251010 0.000000 13 H 2.476282 1.115272 0.000000 14 C 3.407186 1.527419 2.198188 0.000000 15 H 4.307802 2.154061 2.521242 1.122484 0.000000 16 H 3.575127 2.195622 2.537363 1.118714 1.803292 17 C 3.948950 2.503278 3.487331 1.523156 2.175523 18 H 4.948364 3.240389 4.159206 2.175166 2.279546 19 H 4.347480 3.288392 4.193273 2.184117 2.915342 20 C 3.434888 2.585860 3.700735 2.505667 3.250634 21 H 4.320631 3.700757 4.815295 3.488436 4.169511 22 C 2.168163 2.389021 3.352173 2.888645 3.871312 23 H 2.603825 3.435198 4.320942 3.946168 4.951443 16 17 18 19 20 16 H 0.000000 17 C 2.184389 0.000000 18 H 2.922089 1.122561 0.000000 19 H 2.310672 1.118684 1.803255 0.000000 20 C 3.283157 1.527917 2.153606 2.195946 0.000000 21 H 4.185113 2.197725 2.524829 2.531450 1.115288 22 C 3.382333 2.511333 3.450735 2.898867 1.493270 23 H 4.331669 3.409638 4.309927 3.584653 2.250726 21 22 23 21 H 0.000000 22 C 2.182033 0.000000 23 H 2.475896 1.095379 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): 1.2974071 0.8963029 0.6692323 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 473.2580062286 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000181 0.000002 0.000249 Rot= 1.000000 0.000000 0.000003 0.000001 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) = -0.145388650576 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=2.34D-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=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=5.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.53D-08 Max=7.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003661226 -0.000099885 -0.012188563 2 6 0.008601951 -0.000138444 0.006759752 3 8 -0.000713607 0.002717497 -0.003791469 4 6 0.023288586 -0.005193745 0.027279565 5 1 -0.000241697 0.001751479 0.000794928 6 6 0.023389959 0.005490976 0.027739129 7 1 -0.000236741 -0.001686088 0.000818762 8 6 0.008341264 0.000074634 0.006793072 9 8 -0.000923895 -0.002716983 -0.003758023 10 6 0.000856445 -0.000492158 -0.002675961 11 1 0.003758529 0.000744861 0.000226361 12 6 -0.029717141 -0.009691202 -0.024139848 13 1 -0.001292306 -0.000628288 -0.001065929 14 6 -0.005603595 -0.000207584 -0.000307530 15 1 0.001592513 0.000146749 0.000209877 16 1 -0.002076316 0.000337544 0.002211530 17 6 -0.005563057 -0.000023779 -0.000225405 18 1 0.001625438 -0.000172970 0.000195100 19 1 -0.002057709 -0.000392172 0.002250010 20 6 -0.029905741 0.009671337 -0.023726967 21 1 -0.001334171 0.000628697 -0.001055438 22 6 0.000803642 0.000584762 -0.002570752 23 1 0.003746419 -0.000705238 0.000227799 ------------------------------------------------------------------- Cartesian Forces: Max 0.029905741 RMS 0.009599477 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 = 0.000010099 at pt 19 Maximum DWI gradient std dev = 0.002651711 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 3.62512 # 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 8 0 -2.057677 0.002568 0.170704 2 6 0 -1.352781 -1.138654 -0.235958 3 8 0 -1.873081 -2.208631 0.038845 4 6 0 -0.011283 -0.774687 -0.852698 5 1 0 0.099289 -1.222870 -1.867556 6 6 0 -0.009153 0.773991 -0.849857 7 1 0 0.110041 1.225182 -1.862265 8 6 0 -1.350729 1.141582 -0.237374 9 8 0 -1.867360 2.213758 0.035805 10 6 0 0.914058 0.661406 1.440907 11 1 0 0.648797 1.289715 2.297506 12 6 0 1.175675 1.286767 0.105428 13 1 0 1.167095 2.402294 0.150520 14 6 0 2.473740 0.767682 -0.517769 15 1 0 2.533212 1.158551 -1.567950 16 1 0 3.366356 1.157571 0.031938 17 6 0 2.473297 -0.755301 -0.533921 18 1 0 2.522349 -1.123220 -1.592973 19 1 0 3.371403 -1.156798 -0.001852 20 6 0 1.181381 -1.290410 0.089777 21 1 0 1.181901 -2.406409 0.121988 22 6 0 0.919017 -0.682717 1.433098 23 1 0 0.658783 -1.322994 2.282349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.401656 0.000000 3 O 2.222804 1.221097 0.000000 4 C 2.416445 1.520677 2.513432 0.000000 5 H 3.210716 2.185797 2.914847 1.114913 0.000000 6 C 2.415178 2.416696 3.627678 1.548682 2.243863 7 H 3.213526 3.220628 4.397507 2.243529 2.448081 8 C 1.401305 2.280238 3.401922 2.417608 3.217247 9 O 2.223461 3.402545 4.422393 3.628397 4.393279 10 C 3.298286 3.345243 4.239226 2.859938 3.893619 11 H 3.674920 4.040017 4.868249 3.823774 4.895179 12 C 3.479654 3.520270 4.638658 2.564462 3.368909 13 H 4.019732 4.363193 5.524108 3.533868 4.284233 14 C 4.646841 4.284367 5.297463 2.943878 3.379681 15 H 5.043359 4.706622 5.773657 3.274667 3.418320 16 H 5.547379 5.254966 6.227605 3.990569 4.466352 17 C 4.647643 3.856762 4.618575 2.505021 2.762810 18 H 5.035334 4.105894 4.812563 2.662475 2.440604 19 H 5.554171 4.730016 5.349077 3.508919 3.767220 20 C 3.488529 2.559514 3.189900 1.605203 2.237552 21 H 4.037376 2.856561 3.062506 2.244152 2.555602 22 C 3.305141 2.855642 3.473926 2.469570 3.443549 23 H 3.687182 3.228350 3.496855 3.252406 4.188647 6 7 8 9 10 6 C 0.000000 7 H 1.114787 0.000000 8 C 1.519896 2.186575 0.000000 9 O 2.512023 2.913772 1.221104 0.000000 10 C 2.472367 3.446047 2.859450 3.481436 0.000000 11 H 3.256496 4.195011 3.231975 3.507163 1.094942 12 C 1.606028 2.238568 2.553685 3.181858 1.497673 13 H 2.244033 2.560129 2.842409 3.042470 2.181701 14 C 2.505011 2.757544 3.852919 4.608983 2.506056 15 H 2.669675 2.441888 4.105571 4.801096 3.452830 16 H 3.509809 3.767779 4.724793 5.339225 2.871435 17 C 2.932765 3.357349 4.278934 5.289726 2.887600 18 H 3.249636 3.377386 4.686972 5.749598 3.869873 19 H 3.984372 4.446509 5.257048 6.229502 3.380231 20 C 2.561647 3.359530 3.526073 4.645097 2.388849 21 H 3.532426 4.274880 4.373968 5.536367 3.350041 22 C 2.862758 3.892806 3.357125 4.255102 1.344155 23 H 3.828081 4.896136 4.057250 4.892543 2.170491 11 12 13 14 15 11 H 0.000000 12 C 2.254510 0.000000 13 H 2.473057 1.116471 0.000000 14 C 3.395395 1.530620 2.196790 0.000000 15 H 4.302321 2.158597 2.523155 1.122138 0.000000 16 H 3.540535 2.195718 2.529851 1.118460 1.803821 17 C 3.940542 2.502525 3.484972 1.523069 2.176151 18 H 4.946542 3.241317 4.160015 2.175761 2.281934 19 H 4.322622 3.286904 4.189191 2.185313 2.918230 20 C 3.437260 2.577231 3.693231 2.505005 3.251602 21 H 4.321853 3.693218 4.808810 3.486114 4.170236 22 C 2.170417 2.389027 3.350200 2.885603 3.873265 23 H 2.612773 3.437589 4.322134 3.937722 4.949379 16 17 18 19 20 16 H 0.000000 17 C 2.185596 0.000000 18 H 2.924839 1.122213 0.000000 19 H 2.314620 1.118433 1.803798 0.000000 20 C 3.281779 1.531140 2.158193 2.196007 0.000000 21 H 4.181137 2.196378 2.526751 2.524041 1.116463 22 C 3.367399 2.508031 3.452799 2.880631 1.497543 23 H 4.306797 3.397957 4.304754 3.550141 2.254227 21 22 23 21 H 0.000000 22 C 2.181566 0.000000 23 H 2.472771 1.094945 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): 1.3012971 0.8999637 0.6709039 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 473.7812103356 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000216 0.000002 0.000290 Rot= 1.000000 0.000000 0.000008 0.000001 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) = -0.150929086201 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.35D-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=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.82D-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=4.37D-07 Max=5.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.36D-08 Max=7.68D-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 8 0.003195742 -0.000096510 -0.011676556 2 6 0.007791139 -0.000193963 0.006547693 3 8 -0.000594738 0.002405988 -0.003732241 4 6 0.015538886 -0.002784536 0.020373531 5 1 -0.000166284 0.001463023 0.000666786 6 6 0.015640993 0.003104117 0.020746999 7 1 -0.000161427 -0.001398768 0.000690240 8 6 0.007552989 0.000144993 0.006595528 9 8 -0.000827392 -0.002407640 -0.003700992 10 6 0.001612110 -0.000223698 -0.002634981 11 1 0.003444726 0.000599137 0.000118175 12 6 -0.021793801 -0.006281272 -0.017349479 13 1 -0.001162591 -0.000410687 -0.000942220 14 6 -0.005512117 -0.000161231 -0.000019971 15 1 0.001417975 0.000181675 0.000275271 16 1 -0.001914240 0.000205348 0.002025302 17 6 -0.005467356 -0.000093154 0.000072281 18 1 0.001446876 -0.000213873 0.000264143 19 1 -0.001896371 -0.000256527 0.002062719 20 6 -0.021938944 0.006247890 -0.017031365 21 1 -0.001203757 0.000409947 -0.000934177 22 6 0.001564378 0.000320315 -0.002539339 23 1 0.003433203 -0.000560574 0.000122652 ------------------------------------------------------------------- Cartesian Forces: Max 0.021938944 RMS 0.007121243 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 = 0.000010189 at pt 19 Maximum DWI gradient std dev = 0.004213492 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 3.88388 # 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 8 0 -2.056159 0.002515 0.164425 2 6 0 -1.347474 -1.138828 -0.231271 3 8 0 -1.873400 -2.207448 0.036811 4 6 0 -0.002634 -0.775946 -0.840300 5 1 0 0.097871 -1.211813 -1.863066 6 6 0 -0.000440 0.775493 -0.837222 7 1 0 0.108665 1.214682 -1.857568 8 6 0 -1.345589 1.141727 -0.232645 9 8 0 -1.867818 2.212573 0.033788 10 6 0 0.915694 0.661277 1.439003 11 1 0 0.677232 1.294735 2.299196 12 6 0 1.162520 1.283434 0.095118 13 1 0 1.157691 2.399881 0.143037 14 6 0 2.469743 0.767578 -0.517599 15 1 0 2.544697 1.160397 -1.565546 16 1 0 3.351184 1.158728 0.048881 17 6 0 2.469333 -0.755398 -0.533676 18 1 0 2.534068 -1.125382 -1.590652 19 1 0 3.356384 -1.158398 0.015422 20 6 0 1.168124 -1.287100 0.079659 21 1 0 1.172130 -2.404000 0.114558 22 6 0 0.920618 -0.682515 1.431258 23 1 0 0.687125 -1.327692 2.284075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.400526 0.000000 3 O 2.221176 1.220826 0.000000 4 C 2.415044 1.520261 2.513620 0.000000 5 H 3.197679 2.181078 2.913199 1.116303 0.000000 6 C 2.413871 2.417912 3.629029 1.551443 2.238616 7 H 3.200667 3.210014 4.385000 2.238262 2.426525 8 C 1.400135 2.280556 3.401200 2.418727 3.206400 9 O 2.221913 3.401897 4.420026 3.629626 4.380458 10 C 3.300064 3.339479 4.239666 2.846780 3.883421 11 H 3.701148 4.052767 4.887677 3.821827 4.893144 12 C 3.464888 3.503420 4.626712 2.544334 3.345777 13 H 4.009570 4.351829 5.516002 3.521247 4.265208 14 C 4.640503 4.276390 5.293490 2.932447 3.369577 15 H 5.049887 4.713355 5.781825 3.280899 3.420944 16 H 5.530780 5.237808 6.215107 3.972618 4.456349 17 C 4.641320 3.847919 4.614459 2.490996 2.756705 18 H 5.042086 4.112720 4.821335 2.668331 2.452904 19 H 5.537648 4.710363 5.334004 3.487339 3.761579 20 C 3.473657 2.539074 3.178009 1.574255 2.219299 21 H 4.026866 2.840539 3.052856 2.223148 2.546829 22 C 3.306861 2.848941 3.475117 2.453793 3.436516 23 H 3.713216 3.240714 3.518587 3.246830 4.190396 6 7 8 9 10 6 C 0.000000 7 H 1.116197 0.000000 8 C 1.519562 2.181869 0.000000 9 O 2.512163 2.911958 1.220828 0.000000 10 C 2.456328 3.438740 2.852830 3.482684 0.000000 11 H 3.250534 4.196232 3.244292 3.528708 1.094561 12 C 1.574719 2.219982 2.533401 3.170175 1.501342 13 H 2.222794 2.550995 2.826748 3.033270 2.181933 14 C 2.490788 2.751383 3.844210 4.605049 2.500932 15 H 2.675131 2.454073 4.112335 4.809910 3.453995 16 H 3.487898 3.761862 4.705234 5.324359 2.848071 17 C 2.921566 3.347635 4.271222 5.285996 2.883093 18 H 3.256488 3.380787 4.694221 5.758242 3.871704 19 H 3.966762 4.437035 5.240292 6.217401 3.360769 20 C 2.541752 3.336797 3.509343 4.633224 2.389082 21 H 3.519941 4.256184 4.362527 5.528161 3.349006 22 C 2.849586 3.882654 3.351436 4.255565 1.343823 23 H 3.826046 4.894026 4.069869 4.911721 2.173106 11 12 13 14 15 11 H 0.000000 12 C 2.256898 0.000000 13 H 2.470063 1.117485 0.000000 14 C 3.380137 1.533089 2.195981 0.000000 15 H 4.294380 2.164106 2.525740 1.121658 0.000000 16 H 3.497490 2.192701 2.522050 1.118408 1.804660 17 C 3.929355 2.501995 3.483408 1.523061 2.177316 18 H 4.943250 3.244281 4.162640 2.176896 2.285942 19 H 4.290844 3.283585 4.184720 2.186235 2.921489 20 C 3.439941 2.570587 3.687541 2.504522 3.254518 21 H 4.324142 3.687498 4.803987 3.484585 4.172723 22 C 2.173032 2.389297 3.349161 2.881077 3.874892 23 H 2.622489 3.440278 4.324382 3.926482 4.945780 16 17 18 19 20 16 H 0.000000 17 C 2.186530 0.000000 18 H 2.927953 1.121729 0.000000 19 H 2.317373 1.118381 1.804651 0.000000 20 C 3.278532 1.533633 2.163768 2.192983 0.000000 21 H 4.176796 2.195639 2.529324 2.516410 1.117452 22 C 3.347954 2.502958 3.454171 2.857274 1.501201 23 H 4.274995 3.382825 4.297166 3.507191 2.256648 21 22 23 21 H 0.000000 22 C 2.181850 0.000000 23 H 2.469913 1.094563 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): 1.3052241 0.9038397 0.6726415 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 474.3326756690 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000277 0.000002 0.000361 Rot= 1.000000 0.000000 0.000011 0.000001 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) = -0.154835123434 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=5.75D-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=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.06D-08 Max=8.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.50D-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 8 0.002154014 -0.000087783 -0.010332266 2 6 0.006096212 -0.000267976 0.005744135 3 8 -0.000509813 0.001774801 -0.003391039 4 6 0.007135477 -0.000509029 0.012109696 5 1 -0.000171558 0.001045110 0.000439042 6 6 0.007189567 0.000819969 0.012346846 7 1 -0.000168286 -0.000985853 0.000458237 8 6 0.005891902 0.000241212 0.005803945 9 8 -0.000767030 -0.001780392 -0.003360996 10 6 0.002597766 0.000036764 -0.002128141 11 1 0.002907636 0.000353240 0.000020677 12 6 -0.012657861 -0.002417022 -0.009704958 13 1 -0.000914004 -0.000148917 -0.000713437 14 6 -0.004843089 -0.000063801 0.000445249 15 1 0.001119230 0.000193391 0.000338845 16 1 -0.001556780 0.000017633 0.001639784 17 6 -0.004801656 -0.000212566 0.000547803 18 1 0.001142975 -0.000232087 0.000334181 19 1 -0.001543734 -0.000061734 0.001676290 20 6 -0.012797109 0.002396668 -0.009535503 21 1 -0.000954243 0.000148693 -0.000709602 22 6 0.002553520 0.000058752 -0.002056374 23 1 0.002896863 -0.000319073 0.000027585 ------------------------------------------------------------------- Cartesian Forces: Max 0.012797109 RMS 0.004353984 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 = 0.000008429 at pt 33 Maximum DWI gradient std dev = 0.007782129 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25820 NET REACTION COORDINATE UP TO THIS POINT = 4.14208 # 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 8 0 -2.055064 0.002436 0.155495 2 6 0 -1.341300 -1.139194 -0.224870 3 8 0 -1.873932 -2.206285 0.033845 4 6 0 0.002217 -0.775789 -0.829724 5 1 0 0.094745 -1.200318 -1.859205 6 6 0 0.004441 0.775727 -0.826423 7 1 0 0.105560 1.204015 -1.853437 8 6 0 -1.339654 1.142080 -0.226159 9 8 0 -1.868623 2.211401 0.030853 10 6 0 0.920070 0.661309 1.436698 11 1 0 0.715528 1.299437 2.301888 12 6 0 1.151345 1.282426 0.086894 13 1 0 1.146414 2.399544 0.134642 14 6 0 2.464248 0.767528 -0.516558 15 1 0 2.558656 1.163493 -1.561031 16 1 0 3.333006 1.157756 0.070399 17 6 0 2.463879 -0.755726 -0.532489 18 1 0 2.548344 -1.129127 -1.586158 19 1 0 3.338355 -1.158062 0.037507 20 6 0 1.156761 -1.286097 0.071562 21 1 0 1.160226 -2.403653 0.106178 22 6 0 0.924932 -0.682423 1.429023 23 1 0 0.725278 -1.331957 2.286834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.399091 0.000000 3 O 2.219473 1.220374 0.000000 4 C 2.410123 1.517547 2.512371 0.000000 5 H 3.182344 2.176469 2.910550 1.117416 0.000000 6 C 2.409086 2.416569 3.627774 1.551521 2.231491 7 H 3.185575 3.199416 4.371540 2.231208 2.404364 8 C 1.398663 2.281275 3.400677 2.417256 3.195492 9 O 2.220320 3.401463 4.417690 3.628214 4.366573 10 C 3.305604 3.334129 4.242351 2.836261 3.874248 11 H 3.737030 4.069640 4.913188 3.823921 4.893756 12 C 3.453134 3.489229 4.618032 2.529215 3.326818 13 H 3.999503 4.340581 5.508749 3.510260 4.247404 14 C 4.632623 4.266482 5.288318 2.922584 3.360009 15 H 5.057758 4.722007 5.791966 3.291049 3.427443 16 H 5.511197 5.216541 6.199219 3.955120 4.446371 17 C 4.633462 3.836804 4.608846 2.479624 2.751478 18 H 5.050263 4.120988 4.831274 2.679516 2.469771 19 H 5.518119 4.687043 5.316646 3.468147 3.757699 20 C 3.461674 2.519874 3.167534 1.551033 2.205243 21 H 4.016190 2.822425 3.041431 2.206091 2.538896 22 C 3.312292 2.842501 3.478839 2.441732 3.430725 23 H 3.748802 3.258307 3.549127 3.247318 4.195777 6 7 8 9 10 6 C 0.000000 7 H 1.117324 0.000000 8 C 1.516945 2.177271 0.000000 9 O 2.510866 2.909084 1.220373 0.000000 10 C 2.444010 3.432630 2.846505 3.486545 0.000000 11 H 3.250576 4.200940 3.261834 3.559089 1.094348 12 C 1.551219 2.205606 2.514513 3.160117 1.503744 13 H 2.205568 2.542661 2.809258 3.022684 2.183585 14 C 2.479261 2.746120 3.833313 4.599804 2.492183 15 H 2.685894 2.470794 4.120578 4.820062 3.453047 16 H 3.468369 3.757618 4.682088 5.307417 2.817001 17 C 2.912144 3.338736 4.261733 5.281266 2.875593 18 H 3.267585 3.388537 4.703670 5.769181 3.872286 19 H 3.949797 4.427871 5.219573 6.202092 3.334059 20 C 2.526923 3.318328 3.495250 4.624619 2.389982 21 H 3.509137 4.238829 4.351100 5.520717 3.349918 22 C 2.839109 3.873572 3.346160 4.258291 1.343762 23 H 3.828095 4.894594 4.086556 4.936918 2.175727 11 12 13 14 15 11 H 0.000000 12 C 2.257527 0.000000 13 H 2.468371 1.118149 0.000000 14 C 3.359254 1.533945 2.196411 0.000000 15 H 4.282259 2.170328 2.529339 1.120993 0.000000 16 H 3.442501 2.185283 2.515422 1.118721 1.805883 17 C 3.913326 2.502088 3.483749 1.523337 2.179515 18 H 4.937008 3.250584 4.168702 2.179086 2.292780 19 H 4.248053 3.277413 4.179785 2.186081 2.924530 20 C 3.442969 2.568574 3.686196 2.504552 3.260546 21 H 4.328022 3.686140 4.803301 3.484919 4.178483 22 C 2.175663 2.390231 3.350074 2.873523 3.875162 23 H 2.631455 3.443293 4.328209 3.910353 4.939090 16 17 18 19 20 16 H 0.000000 17 C 2.186383 0.000000 18 H 2.930820 1.121063 0.000000 19 H 2.316058 1.118694 1.805891 0.000000 20 C 3.272378 1.534512 2.170064 2.185613 0.000000 21 H 4.172036 2.196149 2.532843 2.510071 1.118097 22 C 3.321286 2.494246 3.453452 2.826157 1.503619 23 H 4.232198 3.362047 4.285415 3.452229 2.257369 21 22 23 21 H 0.000000 22 C 2.183556 0.000000 23 H 2.468395 1.094348 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): 1.3086723 0.9075950 0.6742019 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 474.8516711924 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000389 0.000001 0.000488 Rot= 1.000000 0.000001 0.000009 0.000002 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) = -0.157105468250 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=9.30D-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=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.47D-08 Max=9.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-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 8 0.000217532 -0.000068238 -0.007640627 2 6 0.003179891 -0.000312031 0.003900758 3 8 -0.000512567 0.000717021 -0.002566440 4 6 0.000833610 0.000608667 0.004432598 5 1 -0.000224497 0.000502563 0.000181734 6 6 0.000822968 -0.000338971 0.004541043 7 1 -0.000225739 -0.000455931 0.000192957 8 6 0.003025410 0.000317112 0.003966200 9 8 -0.000794850 -0.000732216 -0.002534738 10 6 0.003696757 0.000246803 -0.001012053 11 1 0.002062923 -0.000002752 -0.000084669 12 6 -0.004753800 0.000567635 -0.003221640 13 1 -0.000533482 0.000057672 -0.000372498 14 6 -0.003243112 0.000055007 0.000997499 15 1 0.000664490 0.000140426 0.000366310 16 1 -0.000954605 -0.000167609 0.000982514 17 6 -0.003219112 -0.000342187 0.001108167 18 1 0.000682651 -0.000183758 0.000372676 19 1 -0.000953863 0.000135626 0.001017500 20 6 -0.004901262 -0.000556798 -0.003192869 21 1 -0.000572079 -0.000055837 -0.000373296 22 6 0.003650149 -0.000159449 -0.000983480 23 1 0.002052587 0.000027246 -0.000077645 ------------------------------------------------------------------- Cartesian Forces: Max 0.007640627 RMS 0.002089153 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 = 0.000004259 at pt 33 Maximum DWI gradient std dev = 0.015797593 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25599 NET REACTION COORDINATE UP TO THIS POINT = 4.39807 # 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 8 0 -2.057296 0.002332 0.143877 2 6 0 -1.337267 -1.139766 -0.218401 3 8 0 -1.875180 -2.206157 0.029956 4 6 0 0.001727 -0.774699 -0.823583 5 1 0 0.088273 -1.192586 -1.856966 6 6 0 0.003896 0.775292 -0.820058 7 1 0 0.098953 1.197471 -1.850853 8 6 0 -1.335952 1.142714 -0.219508 9 8 0 -1.870473 2.211227 0.027037 10 6 0 0.931204 0.661536 1.435234 11 1 0 0.763216 1.301090 2.307116 12 6 0 1.144193 1.284780 0.082683 13 1 0 1.135813 2.402159 0.128230 14 6 0 2.458434 0.767558 -0.513562 15 1 0 2.571857 1.166935 -1.554017 16 1 0 3.317016 1.153337 0.091994 17 6 0 2.458088 -0.756506 -0.529175 18 1 0 2.562032 -1.133916 -1.578856 19 1 0 3.322291 -1.154538 0.060189 20 6 0 1.149231 -1.288402 0.067367 21 1 0 1.148455 -2.406220 0.099718 22 6 0 0.935916 -0.682427 1.427587 23 1 0 0.772681 -1.333098 2.292110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397882 0.000000 3 O 2.218911 1.219926 0.000000 4 C 2.404024 1.514075 2.510056 0.000000 5 H 3.167754 2.172521 2.905675 1.118034 0.000000 6 C 2.403155 2.414157 3.625257 1.549996 2.225947 7 H 3.171233 3.192226 4.361115 2.225802 2.390088 8 C 1.397447 2.282481 3.401167 2.414698 3.187995 9 O 2.219859 3.402014 4.417387 3.625526 4.355696 10 C 3.321639 3.335439 4.251384 2.833541 3.871289 11 H 3.784398 4.092437 4.944429 3.832759 4.900362 12 C 3.449341 3.482344 4.615846 2.523490 3.318817 13 H 3.994417 4.333764 5.505662 3.504929 4.237987 14 C 4.627053 4.258210 5.283806 2.917204 3.356272 15 H 5.066380 4.731383 5.801970 3.302884 3.439085 16 H 5.496430 5.197790 6.184574 3.942937 4.441462 17 C 4.627907 3.827295 4.603404 2.474008 2.751221 18 H 5.059354 4.129819 4.840127 2.693444 2.490035 19 H 5.503209 4.667902 5.302879 3.457091 3.759761 20 C 3.457407 2.507274 3.160812 1.540924 2.199516 21 H 4.009977 2.807831 3.031050 2.197574 2.534858 22 C 3.328082 2.843553 3.489611 2.439055 3.430313 23 H 3.795662 3.285105 3.590368 3.257871 4.207492 6 7 8 9 10 6 C 0.000000 7 H 1.117949 0.000000 8 C 1.513557 2.173302 0.000000 9 O 2.508533 2.903930 1.219924 0.000000 10 C 2.441143 3.431944 2.847753 3.497707 0.000000 11 H 3.260713 4.211970 3.288681 3.600476 1.094270 12 C 1.541037 2.199707 2.502523 3.154300 1.504391 13 H 2.197085 2.538331 2.795845 3.014042 2.186296 14 C 2.473611 2.745965 3.824209 4.595199 2.478201 15 H 2.699352 2.490842 4.129464 4.829552 3.447143 16 H 3.457097 3.759326 4.663396 5.294657 2.781774 17 C 2.907588 3.336221 4.254135 5.277617 2.863760 18 H 3.280992 3.402368 4.714356 5.780655 3.868849 19 H 3.938378 4.424244 5.201425 6.188236 3.302450 20 C 2.521537 3.310924 3.488375 4.622514 2.391831 21 H 3.504001 4.229985 4.343860 5.517248 3.352899 22 C 2.836462 3.870749 3.347454 4.267387 1.343994 23 H 3.836916 4.901207 4.109039 4.967802 2.176679 11 12 13 14 15 11 H 0.000000 12 C 2.256881 0.000000 13 H 2.469560 1.118338 0.000000 14 C 3.333863 1.533054 2.198441 0.000000 15 H 4.265856 2.175063 2.533368 1.120229 0.000000 16 H 3.383858 2.176816 2.513666 1.119235 1.806875 17 C 3.892408 2.503505 3.486797 1.524144 2.182399 18 H 4.926030 3.258999 4.177568 2.182015 2.301006 19 H 4.198530 3.270304 4.175573 2.184009 2.925414 20 C 3.445425 2.573233 3.691088 2.505687 3.268246 21 H 4.331878 3.691042 4.808480 3.487840 4.186688 22 C 2.176634 2.392081 3.353052 2.861570 3.871228 23 H 2.634248 3.445704 4.332019 3.889257 4.927463 16 17 18 19 20 16 H 0.000000 17 C 2.184287 0.000000 18 H 2.931427 1.120300 0.000000 19 H 2.308101 1.119208 1.806900 0.000000 20 C 3.265271 1.533585 2.174839 2.177191 0.000000 21 H 4.168113 2.198227 2.536646 2.508751 1.118286 22 C 3.289906 2.480205 3.447724 2.790601 1.504297 23 H 4.182884 3.336571 4.269172 3.393209 2.256827 21 22 23 21 H 0.000000 22 C 2.186292 0.000000 23 H 2.469692 1.094266 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): 1.3101568 0.9093744 0.6745297 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 475.0951900730 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000544 -0.000003 0.000614 Rot= 1.000000 0.000002 -0.000019 0.000005 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) = -0.158224823528 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=5.76D-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=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.55D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.33D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=1.64D-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 8 -0.001772528 -0.000035787 -0.004302140 2 6 0.000171846 -0.000174452 0.001277969 3 8 -0.000603653 -0.000181742 -0.001425218 4 6 -0.000631313 0.000287474 0.001060053 5 1 -0.000158994 0.000108451 0.000059985 6 6 -0.000656156 -0.000077097 0.001130895 7 1 -0.000164858 -0.000077976 0.000067175 8 6 0.000077575 0.000212897 0.001347018 9 8 -0.000898491 0.000150834 -0.001387613 10 6 0.003978082 0.000270607 0.000205568 11 1 0.001149518 -0.000213452 -0.000169801 12 6 -0.001255268 0.000842469 -0.000463738 13 1 -0.000189634 0.000062128 -0.000088389 14 6 -0.001135770 0.000047523 0.000945542 15 1 0.000230566 0.000022977 0.000249293 16 1 -0.000346120 -0.000137514 0.000328593 17 6 -0.001132296 -0.000306816 0.001059403 18 1 0.000244380 -0.000062029 0.000268224 19 1 -0.000359319 0.000120089 0.000356973 20 6 -0.001383160 -0.000826466 -0.000465603 21 1 -0.000222696 -0.000058988 -0.000088866 22 6 0.003920131 -0.000199856 0.000199797 23 1 0.001138160 0.000226725 -0.000165120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004302140 RMS 0.001068841 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 = 0.000000360 at pt 21 Maximum DWI gradient std dev = 0.029821307 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25244 NET REACTION COORDINATE UP TO THIS POINT = 4.65052 # 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 8 0 -2.065270 0.002247 0.132014 2 6 0 -1.339269 -1.140029 -0.216521 3 8 0 -1.877750 -2.207253 0.026193 4 6 0 -0.000797 -0.773888 -0.819303 5 1 0 0.083234 -1.189617 -1.854171 6 6 0 0.001275 0.775347 -0.815462 7 1 0 0.093531 1.195925 -1.847591 8 6 0 -1.338287 1.143188 -0.217284 9 8 0 -1.874088 2.212210 0.023428 10 6 0 0.948721 0.661764 1.436765 11 1 0 0.808624 1.300500 2.313829 12 6 0 1.141213 1.286955 0.082178 13 1 0 1.130149 2.404340 0.126387 14 6 0 2.455756 0.767429 -0.510685 15 1 0 2.578593 1.167833 -1.549061 16 1 0 3.309931 1.150169 0.103335 17 6 0 2.455380 -0.757460 -0.525737 18 1 0 2.569473 -1.136833 -1.573038 19 1 0 3.314722 -1.152288 0.073183 20 6 0 1.145673 -1.290524 0.066890 21 1 0 1.141110 -2.408358 0.097898 22 6 0 0.953110 -0.682356 1.429104 23 1 0 0.817479 -1.332009 2.298812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397623 0.000000 3 O 2.219967 1.219770 0.000000 4 C 2.401965 1.512915 2.508456 0.000000 5 H 3.159358 2.169763 2.901174 1.118412 0.000000 6 C 2.401250 2.413391 3.624227 1.549241 2.224122 7 H 3.162930 3.189042 4.356448 2.224058 2.385573 8 C 1.397232 2.283217 3.402316 2.413811 3.184667 9 O 2.220873 3.403104 4.419465 3.624389 4.350738 10 C 3.349848 3.348838 4.267308 2.837697 3.873880 11 H 3.834716 4.119745 4.975361 3.843795 4.909083 12 C 3.454633 3.483140 4.618091 2.522683 3.316953 13 H 3.997598 4.333379 5.506750 3.503499 4.234994 14 C 4.630145 4.257598 5.283583 2.916428 3.356165 15 H 5.074453 4.738305 5.807894 3.309997 3.446372 16 H 5.496483 5.192530 6.179827 3.938803 4.440495 17 C 4.630990 3.826400 4.602450 2.473713 2.752921 18 H 5.068091 4.137440 4.845734 2.702986 2.502640 19 H 5.502792 4.663015 5.298766 3.454328 3.762791 20 C 3.462030 2.505575 3.159611 1.538390 2.197597 21 H 4.011615 2.803533 3.026401 2.194699 2.532786 22 C 3.355853 2.858767 3.508168 2.444106 3.434224 23 H 3.845192 3.318934 3.632508 3.271654 4.219794 6 7 8 9 10 6 C 0.000000 7 H 1.118341 0.000000 8 C 1.512465 2.170434 0.000000 9 O 2.507049 2.899151 1.219768 0.000000 10 C 2.446034 3.435648 2.863225 3.517052 0.000000 11 H 3.274150 4.223708 3.322726 3.643363 1.094007 12 C 1.538492 2.197711 2.501653 3.154614 1.504268 13 H 2.194323 2.536028 2.793169 3.012135 2.187825 14 C 2.473343 2.747914 3.823878 4.595674 2.464728 15 H 2.708280 2.503087 4.137172 4.836302 3.439149 16 H 3.454255 3.762105 4.659267 5.292293 2.755338 17 C 2.907933 3.337865 4.254353 5.278714 2.852303 18 H 3.290288 3.412832 4.723045 5.788785 3.862733 19 H 3.935022 4.424877 5.196544 6.184340 3.278430 20 C 2.521114 3.309783 3.489092 4.624931 2.393068 21 H 3.502774 4.227671 4.342836 5.517845 3.354881 22 C 2.840593 3.873441 3.360611 4.283397 1.344149 23 H 3.847836 4.909909 4.135779 4.998339 2.176116 11 12 13 14 15 11 H 0.000000 12 C 2.256338 0.000000 13 H 2.471183 1.118314 0.000000 14 C 3.312867 1.532781 2.200585 0.000000 15 H 4.251154 2.177428 2.536546 1.119659 0.000000 16 H 3.341469 2.173130 2.514940 1.119431 1.807092 17 C 3.874292 2.505241 3.489769 1.524964 2.183833 18 H 4.914155 3.264111 4.183254 2.183516 2.304809 19 H 4.161393 3.267128 4.174301 2.182667 2.925153 20 C 3.446120 2.577528 3.695376 2.507006 3.272319 21 H 4.333188 3.695346 4.812795 3.490600 4.191416 22 C 2.176082 2.393278 3.355013 2.850018 3.864565 23 H 2.632567 3.446338 4.333301 3.871029 4.914963 16 17 18 19 20 16 H 0.000000 17 C 2.182896 0.000000 18 H 2.930680 1.119724 0.000000 19 H 2.302659 1.119402 1.807119 0.000000 20 C 3.262256 1.533198 2.177198 2.173458 0.000000 21 H 4.167364 2.200384 2.539493 2.510559 1.118273 22 C 3.266560 2.466548 3.439773 2.763434 1.504186 23 H 4.146521 3.315253 4.254269 3.349918 2.256305 21 22 23 21 H 0.000000 22 C 2.187815 0.000000 23 H 2.471293 1.094000 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): 1.3098952 0.9074328 0.6729829 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 474.9494127934 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000663 -0.000008 0.000530 Rot= 1.000000 0.000005 -0.000074 0.000006 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) = -0.158827594017 A.U. after 12 cycles NFock= 11 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 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=5.76D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.04D-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=4.20D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.95D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.23D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-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 8 -0.002145977 -0.000014265 -0.002713368 2 6 -0.000734796 0.000004213 -0.000028051 3 8 -0.000739908 -0.000233054 -0.000820832 4 6 -0.000408223 0.000132825 0.000851072 5 1 -0.000040967 0.000033303 0.000057295 6 6 -0.000425899 0.000018499 0.000912316 7 1 -0.000047663 -0.000012489 0.000064363 8 6 -0.000787126 0.000042032 0.000043754 9 8 -0.001008486 0.000199450 -0.000775599 10 6 0.003077013 0.000155897 0.000649962 11 1 0.000624656 -0.000128908 -0.000101223 12 6 -0.000201626 0.000181894 0.000237509 13 1 -0.000041317 0.000008928 0.000004035 14 6 -0.000164134 -0.000031222 0.000213503 15 1 0.000047123 -0.000008819 0.000056069 16 1 -0.000060082 -0.000030003 0.000060273 17 6 -0.000168687 -0.000165953 0.000324771 18 1 0.000058413 -0.000021283 0.000076750 19 1 -0.000074335 0.000020889 0.000083332 20 6 -0.000310347 -0.000176878 0.000249771 21 1 -0.000067047 -0.000006184 0.000006144 22 6 0.003007648 -0.000104016 0.000644674 23 1 0.000611768 0.000135144 -0.000096521 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077013 RMS 0.000749925 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 = 0.000000116 at pt 35 Maximum DWI gradient std dev = 0.030617482 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25380 NET REACTION COORDINATE UP TO THIS POINT = 4.90432 # 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 8 0 -2.075754 0.002187 0.119439 2 6 0 -1.343905 -1.139996 -0.217518 3 8 0 -1.881911 -2.208054 0.022458 4 6 0 -0.002665 -0.773189 -0.813088 5 1 0 0.082036 -1.187302 -1.849007 6 6 0 -0.000695 0.775542 -0.808869 7 1 0 0.091801 1.195064 -1.841883 8 6 0 -1.343201 1.143440 -0.217805 9 8 0 -1.879498 2.212853 0.019949 10 6 0 0.966848 0.661929 1.440883 11 1 0 0.846020 1.300415 2.320735 12 6 0 1.141502 1.287483 0.084290 13 1 0 1.129365 2.404848 0.127896 14 6 0 2.455231 0.767092 -0.511128 15 1 0 2.578713 1.167365 -1.549190 16 1 0 3.309282 1.149187 0.103596 17 6 0 2.454791 -0.758266 -0.525422 18 1 0 2.570462 -1.138660 -1.571882 19 1 0 3.313336 -1.152008 0.075475 20 6 0 1.145273 -1.291022 0.069107 21 1 0 1.138470 -2.408837 0.099561 22 6 0 0.970742 -0.682209 1.433232 23 1 0 0.853897 -1.331418 2.305734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397757 0.000000 3 O 2.220844 1.219749 0.000000 4 C 2.401773 1.512672 2.507697 0.000000 5 H 3.153683 2.167326 2.898518 1.118834 0.000000 6 C 2.401189 2.413131 3.623801 1.548738 2.222946 7 H 3.157220 3.186271 4.353450 2.222918 2.382397 8 C 1.397436 2.283436 3.403006 2.413476 3.181898 9 O 2.221589 3.403652 4.420909 3.623935 4.347605 10 C 3.382145 3.367018 4.285343 2.842518 3.876328 11 H 3.881734 4.146577 5.003303 3.852395 4.915196 12 C 3.464673 3.487261 4.622081 2.522057 3.314312 13 H 4.005701 4.336161 5.509788 3.502408 4.231854 14 C 4.638159 4.261059 5.286493 2.916316 3.352854 15 H 5.079963 4.741751 5.810396 3.312266 3.444959 16 H 5.505858 5.195731 6.182729 3.937617 4.436998 17 C 4.638962 3.830224 4.605328 2.474280 2.750620 18 H 5.074389 4.142049 4.848624 2.707456 2.504282 19 H 5.511478 4.666464 5.301758 3.453825 3.761140 20 C 3.471302 2.510173 3.163379 1.537589 2.195538 21 H 4.018043 2.805830 3.028029 2.193277 2.530833 22 C 3.387564 2.879606 3.529322 2.449847 3.437733 23 H 3.891175 3.351683 3.669671 3.282129 4.228287 6 7 8 9 10 6 C 0.000000 7 H 1.118781 0.000000 8 C 1.512292 2.167839 0.000000 9 O 2.506532 2.896262 1.219748 0.000000 10 C 2.451618 3.438967 2.884341 3.539224 0.000000 11 H 3.284332 4.231706 3.355818 3.681658 1.093802 12 C 1.537670 2.195577 2.507141 3.160204 1.504050 13 H 2.192989 2.533801 2.797184 3.016914 2.188176 14 C 2.473922 2.745882 3.828284 4.600233 2.456967 15 H 2.712000 2.504230 4.141807 4.840546 3.434256 16 H 3.453715 3.760210 4.663574 5.297341 2.740940 17 C 2.909006 3.336508 4.258621 5.283090 2.845573 18 H 3.295027 3.415103 4.728452 5.793851 3.858815 19 H 3.934503 4.423042 5.199849 6.187964 3.265075 20 C 2.520867 3.307916 3.493054 4.629125 2.393245 21 H 3.501887 4.225260 4.344892 5.520370 3.355324 22 C 2.845302 3.875960 3.378350 4.301467 1.344165 23 H 3.856211 4.915957 4.161780 5.025746 2.175812 11 12 13 14 15 11 H 0.000000 12 C 2.255917 0.000000 13 H 2.471558 1.118282 0.000000 14 C 3.300521 1.533366 2.201935 0.000000 15 H 4.242198 2.179051 2.538620 1.119392 0.000000 16 H 3.317564 2.172273 2.515813 1.119502 1.807142 17 C 3.863538 2.506305 3.491256 1.525425 2.184379 18 H 4.906654 3.266650 4.185983 2.184117 2.306151 19 H 4.140437 3.266199 4.174171 2.182520 2.925525 20 C 3.446001 2.578552 3.696372 2.507687 3.273729 21 H 4.333323 3.696353 4.813777 3.491894 4.193078 22 C 2.175779 2.393426 3.355441 2.843363 3.860225 23 H 2.631888 3.446182 4.333422 3.860405 4.907071 16 17 18 19 20 16 H 0.000000 17 C 2.182704 0.000000 18 H 2.930414 1.119445 0.000000 19 H 2.301371 1.119469 1.807159 0.000000 20 C 3.261709 1.533666 2.178812 2.172525 0.000000 21 H 4.167970 2.201747 2.541195 2.512019 1.118251 22 C 3.254337 2.458559 3.434845 2.748083 1.503979 23 H 4.126951 3.302546 4.244956 3.324918 2.255888 21 22 23 21 H 0.000000 22 C 2.188162 0.000000 23 H 2.471641 1.093794 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): 1.3094542 0.9034483 0.6706650 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 474.6510998995 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000667 -0.000008 0.000351 Rot= 1.000000 0.000007 -0.000120 0.000007 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) = -0.159246559457 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-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=6.64D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-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 8 -0.001711009 -0.000008754 -0.002232514 2 6 -0.000616967 0.000028583 -0.000147716 3 8 -0.000808531 -0.000070184 -0.000655419 4 6 -0.000171994 0.000082024 0.000916484 5 1 -0.000000585 0.000024634 0.000065759 6 6 -0.000184738 0.000026396 0.000965859 7 1 -0.000006479 -0.000009289 0.000070991 8 6 -0.000651213 0.000006956 -0.000083106 9 8 -0.001016631 0.000040895 -0.000603627 10 6 0.002180191 0.000082266 0.000653073 11 1 0.000367856 -0.000057115 -0.000027076 12 6 0.000175637 0.000007840 0.000440612 13 1 0.000010375 -0.000001822 0.000031417 14 6 -0.000036892 -0.000049143 -0.000262230 15 1 -0.000028333 -0.000007220 -0.000024588 16 1 0.000014398 -0.000005211 -0.000043091 17 6 -0.000043994 -0.000091511 -0.000160376 18 1 -0.000018453 -0.000017042 -0.000008882 19 1 0.000005386 -0.000000427 -0.000021123 20 6 0.000085252 -0.000004715 0.000458899 21 1 -0.000009294 0.000003471 0.000034446 22 6 0.002110933 -0.000040594 0.000653864 23 1 0.000355087 0.000059959 -0.000021657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232514 RMS 0.000589617 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 = 0.020049417 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25712 NET REACTION COORDINATE UP TO THIS POINT = 5.16144 # 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 8 0 -2.086154 0.002123 0.105824 2 6 0 -1.348363 -1.139990 -0.218696 3 8 0 -1.887308 -2.208244 0.018303 4 6 0 -0.003466 -0.772666 -0.805083 5 1 0 0.082814 -1.184924 -1.842099 6 6 0 -0.001599 0.775851 -0.800485 7 1 0 0.091985 1.194055 -1.834445 8 6 0 -1.347895 1.143696 -0.218450 9 8 0 -1.886081 2.212862 0.016169 10 6 0 0.983670 0.662085 1.446183 11 1 0 0.876602 1.300575 2.327700 12 6 0 1.143654 1.287591 0.088040 13 1 0 1.131460 2.404931 0.131557 14 6 0 2.454844 0.766690 -0.514386 15 1 0 2.573715 1.166521 -1.553058 16 1 0 3.311634 1.148880 0.096488 17 6 0 2.454334 -0.758937 -0.527815 18 1 0 2.566424 -1.140159 -1.574252 19 1 0 3.314870 -1.152159 0.070602 20 6 0 1.146713 -1.291098 0.073027 21 1 0 1.138741 -2.408886 0.103492 22 6 0 0.986974 -0.682022 1.438581 23 1 0 0.883284 -1.331030 2.312781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397880 0.000000 3 O 2.221019 1.219753 0.000000 4 C 2.401591 1.512457 2.507530 0.000000 5 H 3.147683 2.164654 2.896491 1.119286 0.000000 6 C 2.401129 2.413027 3.623691 1.548525 2.221874 7 H 3.151132 3.183239 4.350392 2.221866 2.379009 8 C 1.397630 2.283686 3.403311 2.413312 3.178936 9 O 2.221583 3.403809 4.421107 3.623820 4.344497 10 C 3.414078 3.384918 4.303503 2.846251 3.877599 11 H 3.924364 4.170246 5.028352 3.858390 4.918843 12 C 3.476263 3.492475 4.627359 2.521550 3.311215 13 H 4.015867 4.340353 5.514270 3.501782 4.228715 14 C 4.646491 4.264651 5.290394 2.915032 3.346362 15 H 5.081544 4.741647 5.810244 3.310857 3.437648 16 H 5.518265 5.201330 6.189135 3.936376 4.430579 17 C 4.647229 3.834223 4.609619 2.473428 2.744615 18 H 5.076804 4.142836 4.848996 2.707583 2.498412 19 H 5.523103 4.672214 5.308550 3.452853 3.755753 20 C 3.482086 2.516613 3.170084 1.537128 2.193367 21 H 4.026527 2.810621 3.033890 2.192569 2.529503 22 C 3.418832 2.900017 3.550780 2.454224 3.439953 23 H 3.932622 3.380106 3.702744 3.289251 4.233807 6 7 8 9 10 6 C 0.000000 7 H 1.119252 0.000000 8 C 1.512147 2.165002 0.000000 9 O 2.506631 2.894043 1.219756 0.000000 10 C 2.455853 3.441019 2.905021 3.561645 0.000000 11 H 3.291217 4.236794 3.384653 3.715893 1.093712 12 C 1.537192 2.193332 2.514450 3.168689 1.503797 13 H 2.192356 2.532172 2.803644 3.025849 2.188057 14 C 2.473064 2.740128 3.832823 4.606140 2.453390 15 H 2.711315 2.497783 4.142551 4.842219 3.431930 16 H 3.452712 3.754555 4.670163 5.306105 2.734604 17 C 2.908871 3.331989 4.262941 5.288356 2.842327 18 H 3.296142 3.411613 4.730337 5.796291 3.856970 19 H 3.933825 4.418247 5.205370 6.194854 3.258557 20 C 2.520699 3.305584 3.498036 4.634524 2.393128 21 H 3.501442 4.222852 4.348315 5.524285 3.355253 22 C 2.848875 3.877289 3.395675 4.319497 1.344132 23 H 3.861915 4.919521 4.184442 5.050047 2.175678 11 12 13 14 15 11 H 0.000000 12 C 2.255562 0.000000 13 H 2.471355 1.118253 0.000000 14 C 3.294439 1.534103 2.202820 0.000000 15 H 4.237741 2.180123 2.540017 1.119301 0.000000 16 H 3.306160 2.172429 2.516356 1.119520 1.807164 17 C 3.858081 2.507077 3.492108 1.525686 2.184666 18 H 4.902847 3.268250 4.187668 2.184454 2.306789 19 H 4.129835 3.266016 4.174192 2.182621 2.926066 20 C 3.445762 2.578735 3.696524 2.508138 3.274200 21 H 4.333118 3.696512 4.813903 3.492589 4.193667 22 C 2.175639 2.393300 3.355363 2.840332 3.858078 23 H 2.631655 3.445931 4.333212 3.855269 4.903064 16 17 18 19 20 16 H 0.000000 17 C 2.182769 0.000000 18 H 2.930258 1.119342 0.000000 19 H 2.301186 1.119486 1.807169 0.000000 20 C 3.262043 1.534301 2.179883 2.172605 0.000000 21 H 4.168837 2.202649 2.542197 2.513161 1.118231 22 C 3.249224 2.454745 3.432450 2.740710 1.503738 23 H 4.118105 3.296130 4.240096 3.312397 2.255546 21 22 23 21 H 0.000000 22 C 2.188048 0.000000 23 H 2.471435 1.093704 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): 1.3090803 0.8990357 0.6682929 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 474.3370638971 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000584 -0.000006 0.000223 Rot= 1.000000 0.000008 -0.000150 0.000007 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) = -0.159571050158 A.U. after 12 cycles NFock= 11 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 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=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.37D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-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 8 -0.001216944 -0.000007160 -0.001827919 2 6 -0.000440423 0.000025372 -0.000093176 3 8 -0.000740841 0.000010369 -0.000573751 4 6 -0.000057624 0.000048620 0.000843350 5 1 0.000009160 0.000019463 0.000062453 6 6 -0.000067302 0.000026691 0.000879986 7 1 0.000004249 -0.000008395 0.000065775 8 6 -0.000465610 -0.000001150 -0.000038763 9 8 -0.000881834 -0.000037900 -0.000516436 10 6 0.001575476 0.000050323 0.000551221 11 1 0.000236885 -0.000027836 0.000003580 12 6 0.000266547 -0.000006159 0.000446451 13 1 0.000024041 -0.000001920 0.000036448 14 6 -0.000059061 -0.000035761 -0.000399432 15 1 -0.000056384 -0.000009316 -0.000034232 16 1 0.000019310 -0.000002790 -0.000081014 17 6 -0.000064950 -0.000061741 -0.000313101 18 1 -0.000047774 -0.000010388 -0.000024143 19 1 0.000015733 -0.000001236 -0.000060407 20 6 0.000195298 0.000010439 0.000467924 21 1 0.000009469 0.000002817 0.000039962 22 6 0.001516512 -0.000012254 0.000556365 23 1 0.000226067 0.000029912 0.000008860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827919 RMS 0.000466252 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 = 0.000000032 at pt 47 Maximum DWI gradient std dev = 0.013447102 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25837 NET REACTION COORDINATE UP TO THIS POINT = 5.41980 # 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 8 0 -2.095827 0.002046 0.092053 2 6 0 -1.352389 -1.140055 -0.219677 3 8 0 -1.893342 -2.208122 0.013614 4 6 0 -0.003663 -0.772294 -0.796194 5 1 0 0.084441 -1.182565 -1.834342 6 6 0 -0.001904 0.776202 -0.791257 7 1 0 0.092968 1.192898 -1.826227 8 6 0 -1.352113 1.143961 -0.218867 9 8 0 -1.893104 2.212538 0.012019 10 6 0 0.999517 0.662275 1.451927 11 1 0 0.903440 1.300801 2.334650 12 6 0 1.146569 1.287687 0.092579 13 1 0 1.134767 2.404996 0.136267 14 6 0 2.454127 0.766297 -0.519053 15 1 0 2.565792 1.165509 -1.558742 16 1 0 3.315083 1.148839 0.085667 17 6 0 2.453564 -0.759521 -0.531558 18 1 0 2.559503 -1.141454 -1.578346 19 1 0 3.317525 -1.152377 0.062103 20 6 0 1.148943 -1.291142 0.077820 21 1 0 1.140345 -2.408894 0.108630 22 6 0 1.002211 -0.681786 1.444424 23 1 0 0.908872 -1.330590 2.319908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397953 0.000000 3 O 2.220810 1.219763 0.000000 4 C 2.401196 1.512178 2.507644 0.000000 5 H 3.141317 2.161812 2.894535 1.119748 0.000000 6 C 2.400848 2.412998 3.623748 1.548505 2.220867 7 H 3.144639 3.180052 4.347111 2.220875 2.375492 8 C 1.397766 2.284016 3.403444 2.413226 3.175873 9 O 2.221210 3.403812 4.420660 3.623868 4.341250 10 C 3.444752 3.402075 4.321638 2.849282 3.878191 11 H 3.963787 4.191793 5.051904 3.862996 4.921215 12 C 3.487981 3.498032 4.633355 2.521205 3.308064 13 H 4.026520 4.345115 5.519542 3.501524 4.225763 14 C 4.653989 4.267712 5.294468 2.912868 3.338183 15 H 5.080302 4.739289 5.808405 3.307364 3.427318 16 H 5.531105 5.207452 6.196940 3.934781 4.422547 17 C 4.654657 3.837623 4.614244 2.471469 2.736596 18 H 5.076408 4.141120 4.847674 2.705154 2.488605 19 H 5.535158 4.678423 5.316962 3.451293 3.748366 20 C 3.493003 2.523487 3.178124 1.536751 2.191191 21 H 4.035557 2.816284 3.041808 2.192241 2.528627 22 C 3.448823 2.919483 3.572275 2.457711 3.441423 23 H 3.970828 3.405744 3.733826 3.294618 4.237852 6 7 8 9 10 6 C 0.000000 7 H 1.119732 0.000000 8 C 1.511934 2.162005 0.000000 9 O 2.506980 2.891937 1.219769 0.000000 10 C 2.459207 3.442338 2.924677 3.583839 0.000000 11 H 3.296383 4.240449 3.410655 3.747870 1.093684 12 C 1.536806 2.191091 2.522116 3.178278 1.503527 13 H 2.192097 2.530990 2.810855 3.036524 2.187768 14 C 2.471089 2.732355 3.836692 4.612165 2.451831 15 H 2.708072 2.487399 4.140739 4.842036 3.430830 16 H 3.451123 3.746905 4.677123 5.316210 2.732263 17 C 2.907785 3.325736 4.266638 5.293593 2.840769 18 H 3.295105 3.405060 4.729909 5.796915 3.856105 19 H 3.932715 4.411787 5.211298 6.202887 3.255416 20 C 2.520646 3.303170 3.503288 4.640490 2.392976 21 H 3.501338 4.220613 4.352284 5.528904 3.355049 22 C 2.851710 3.877928 3.412145 4.337251 1.344085 23 H 3.866191 4.921801 4.204858 5.072590 2.175573 11 12 13 14 15 11 H 0.000000 12 C 2.255253 0.000000 13 H 2.470960 1.118225 0.000000 14 C 3.291496 1.534812 2.203517 0.000000 15 H 4.235590 2.180821 2.541105 1.119283 0.000000 16 H 3.301067 2.172965 2.516797 1.119494 1.807151 17 C 3.855251 2.507757 3.492761 1.525870 2.184821 18 H 4.900886 3.269418 4.188922 2.184656 2.307054 19 H 4.124361 3.266173 4.174306 2.182775 2.926574 20 C 3.445536 2.578872 3.696626 2.508549 3.274283 21 H 4.332796 3.696621 4.813972 3.493114 4.193850 22 C 2.175525 2.393147 3.355155 2.839058 3.856980 23 H 2.631438 3.445703 4.332887 3.852849 4.901002 16 17 18 19 20 16 H 0.000000 17 C 2.182892 0.000000 18 H 2.930065 1.119312 0.000000 19 H 2.301338 1.119463 1.807149 0.000000 20 C 3.262779 1.534926 2.180589 2.173074 0.000000 21 H 4.169829 2.203364 2.542891 2.514182 1.118210 22 C 3.247582 2.452952 3.431266 2.737324 1.503480 23 H 4.114517 3.292879 4.237539 3.306215 2.255250 21 22 23 21 H 0.000000 22 C 2.187768 0.000000 23 H 2.471047 1.093677 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): 1.3087037 0.8946685 0.6660161 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 474.0346289014 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000515 -0.000004 0.000159 Rot= 1.000000 0.000010 -0.000164 0.000006 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) = -0.159822179826 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=5.72D-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=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.12D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-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 8 -0.000816336 -0.000005965 -0.001367146 2 6 -0.000321344 0.000018671 -0.000055025 3 8 -0.000596497 0.000031586 -0.000493089 4 6 -0.000025031 0.000029485 0.000682205 5 1 0.000009041 0.000014283 0.000051326 6 6 -0.000032357 0.000018018 0.000706082 7 1 0.000005008 -0.000007015 0.000052988 8 6 -0.000338480 -0.000005334 -0.000011086 9 8 -0.000679312 -0.000056002 -0.000430233 10 6 0.001143834 0.000038879 0.000423319 11 1 0.000162993 -0.000016917 0.000007224 12 6 0.000241355 -0.000006710 0.000368897 13 1 0.000022582 -0.000001896 0.000030998 14 6 -0.000069508 -0.000019199 -0.000362154 15 1 -0.000055844 -0.000010525 -0.000021412 16 1 0.000007814 -0.000003989 -0.000081757 17 6 -0.000073169 -0.000045724 -0.000293717 18 1 -0.000048836 -0.000004944 -0.000015902 19 1 0.000008154 0.000000901 -0.000063903 20 6 0.000189073 0.000012302 0.000393308 21 1 0.000012456 0.000002524 0.000034995 22 6 0.001099517 -0.000001603 0.000431823 23 1 0.000154887 0.000019175 0.000012259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367146 RMS 0.000352017 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 95 Maximum DWI gradient std dev = 0.012883497 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 5.67866 # 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 8 0 -2.104829 0.001950 0.078774 2 6 0 -1.356233 -1.140177 -0.220531 3 8 0 -1.899776 -2.207923 0.008217 4 6 0 -0.003662 -0.772022 -0.786899 5 1 0 0.086353 -1.180298 -1.826175 6 6 0 -0.002024 0.776517 -0.781693 7 1 0 0.094153 1.191600 -1.817716 8 6 0 -1.356095 1.144195 -0.219108 9 8 0 -1.900261 2.212103 0.007432 10 6 0 1.015025 0.662546 1.457805 11 1 0 0.928974 1.301147 2.341507 12 6 0 1.149709 1.287810 0.097402 13 1 0 1.138423 2.405086 0.141311 14 6 0 2.453132 0.765929 -0.524255 15 1 0 2.556587 1.164424 -1.565069 16 1 0 3.318754 1.148930 0.073376 17 6 0 2.452537 -0.760056 -0.535777 18 1 0 2.551311 -1.142672 -1.583007 19 1 0 3.320466 -1.152573 0.052207 20 6 0 1.151438 -1.291174 0.083035 21 1 0 1.142438 -2.408885 0.114369 22 6 0 1.017125 -0.681465 1.450477 23 1 0 0.933186 -1.330022 2.327094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398010 0.000000 3 O 2.220487 1.219773 0.000000 4 C 2.400692 1.511873 2.507841 0.000000 5 H 3.134935 2.158880 2.892355 1.120217 0.000000 6 C 2.400448 2.412986 3.623852 1.548549 2.219882 7 H 3.138066 3.176760 4.343563 2.219902 2.371926 8 C 1.397877 2.284372 3.403522 2.413162 3.172789 9 O 2.220747 3.403779 4.420026 3.623955 4.337872 10 C 3.474422 3.418989 4.340158 2.852088 3.878535 11 H 4.001479 4.212632 5.075396 3.867139 4.923124 12 C 3.499400 3.503705 4.639769 2.520944 3.304910 13 H 4.037036 4.350072 5.525234 3.501421 4.222893 14 C 4.660721 4.270451 5.298597 2.910346 3.329330 15 H 5.077634 4.735940 5.805784 3.303067 3.415838 16 H 5.543541 5.213626 6.205301 3.933011 4.413843 17 C 4.661321 3.840652 4.618969 2.469032 2.727738 18 H 5.074575 4.138267 4.845506 2.701677 2.477209 19 H 5.546841 4.684661 5.326033 3.449456 3.740130 20 C 3.503635 2.530487 3.186837 1.536411 2.189014 21 H 4.044519 2.822258 3.050692 2.192065 2.527935 22 C 3.477819 2.938624 3.594232 2.460906 3.442618 23 H 4.007322 3.430434 3.764782 3.299394 4.241367 6 7 8 9 10 6 C 0.000000 7 H 1.120217 0.000000 8 C 1.511688 2.158938 0.000000 9 O 2.507375 2.889684 1.219780 0.000000 10 C 2.462262 3.443391 2.943847 3.606051 0.000000 11 H 3.300966 4.243590 3.435538 3.779195 1.093684 12 C 1.536462 2.188865 2.529794 3.188217 1.503261 13 H 2.191984 2.529987 2.818221 3.047747 2.187425 14 C 2.468638 2.723787 3.840106 4.618023 2.451000 15 H 2.703819 2.475510 4.137765 4.840855 3.430169 16 H 3.449260 3.738462 4.683992 5.326612 2.731369 17 C 2.906269 3.318781 4.269910 5.298647 2.839826 18 H 3.293161 3.397284 4.728404 5.796594 3.855584 19 H 3.931376 4.404640 5.217181 6.211202 3.253524 20 C 2.520629 3.300737 3.508565 4.646668 2.392827 21 H 3.501358 4.218453 4.356404 5.533804 3.354809 22 C 2.854288 3.878316 3.428225 4.355027 1.344033 23 H 3.869972 4.923617 4.224418 5.094694 2.175474 11 12 13 14 15 11 H 0.000000 12 C 2.254975 0.000000 13 H 2.470508 1.118195 0.000000 14 C 3.289698 1.535490 2.204149 0.000000 15 H 4.234283 2.181362 2.542079 1.119283 0.000000 16 H 3.298278 2.173619 2.517218 1.119443 1.807108 17 C 3.853384 2.508393 3.493347 1.526029 2.184924 18 H 4.899596 3.270398 4.190001 2.184800 2.307172 19 H 4.120785 3.266450 4.174468 2.182940 2.927041 20 C 3.445332 2.579024 3.696742 2.508960 3.274241 21 H 4.332442 3.696741 4.814048 3.493595 4.193908 22 C 2.175421 2.392998 3.354911 2.838421 3.856264 23 H 2.631212 3.445498 4.332528 3.851421 4.899656 16 17 18 19 20 16 H 0.000000 17 C 2.183032 0.000000 18 H 2.929849 1.119304 0.000000 19 H 2.301601 1.119417 1.807104 0.000000 20 C 3.263657 1.535537 2.181145 2.173671 0.000000 21 H 4.170861 2.204016 2.543483 2.515152 1.118187 22 C 3.247191 2.451895 3.430520 2.735412 1.503224 23 H 4.112831 3.290794 4.235838 3.302378 2.254982 21 22 23 21 H 0.000000 22 C 2.187434 0.000000 23 H 2.470605 1.093677 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): 1.3083018 0.8903798 0.6638014 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 473.7411602617 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000483 -0.000002 0.000136 Rot= 1.000000 0.000012 -0.000170 0.000005 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) = -0.160004388451 A.U. after 12 cycles NFock= 11 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 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=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-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=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.91D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.04D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000486114 -0.000004749 -0.000896536 2 6 -0.000228491 0.000010369 -0.000028763 3 8 -0.000426671 0.000032674 -0.000397009 4 6 -0.000021883 0.000016921 0.000487274 5 1 0.000005660 0.000009246 0.000037245 6 6 -0.000026855 0.000007444 0.000499489 7 1 0.000002481 -0.000005277 0.000037505 8 6 -0.000237964 -0.000007370 0.000005039 9 8 -0.000463505 -0.000052287 -0.000329802 10 6 0.000778587 0.000036147 0.000285028 11 1 0.000109371 -0.000013454 -0.000001670 12 6 0.000178527 -0.000008190 0.000261628 13 1 0.000016347 -0.000002028 0.000021565 14 6 -0.000060220 -0.000006858 -0.000259724 15 1 -0.000042442 -0.000009962 -0.000006047 16 1 -0.000003610 -0.000004984 -0.000064944 17 6 -0.000062106 -0.000033273 -0.000209220 18 1 -0.000037329 -0.000001501 -0.000003927 19 1 -0.000000745 0.000002484 -0.000050757 20 6 0.000143735 0.000014790 0.000288308 21 1 0.000010057 0.000002661 0.000025976 22 6 0.000749195 0.000001246 0.000296000 23 1 0.000103974 0.000015949 0.000003341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896536 RMS 0.000240931 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 = 0.000000035 at pt 45 Maximum DWI gradient std dev = 0.017417101 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 5.93760 # 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 8 0 -2.113156 0.001810 0.066561 2 6 0 -1.360050 -1.140364 -0.221284 3 8 0 -1.906687 -2.207760 0.001724 4 6 0 -0.003644 -0.771846 -0.777350 5 1 0 0.088327 -1.178190 -1.817726 6 6 0 -0.002154 0.776743 -0.771992 7 1 0 0.095204 1.190125 -1.809111 8 6 0 -1.359964 1.144363 -0.219125 9 8 0 -1.907526 2.211624 0.002289 10 6 0 1.030540 0.663000 1.463639 11 1 0 0.954324 1.301767 2.348134 12 6 0 1.152897 1.287975 0.102220 13 1 0 1.142131 2.405221 0.146249 14 6 0 2.451971 0.765566 -0.529642 15 1 0 2.546934 1.163240 -1.571581 16 1 0 3.322346 1.149102 0.060583 17 6 0 2.451362 -0.760580 -0.540042 18 1 0 2.542672 -1.143955 -1.587666 19 1 0 3.323390 -1.152712 0.042000 20 6 0 1.154008 -1.291170 0.088525 21 1 0 1.144696 -2.408835 0.120537 22 6 0 1.032058 -0.680963 1.456632 23 1 0 0.957351 -1.329184 2.334343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398065 0.000000 3 O 2.220143 1.219786 0.000000 4 C 2.400160 1.511573 2.508063 0.000000 5 H 3.128812 2.155889 2.889723 1.120695 0.000000 6 C 2.400004 2.412978 3.623968 1.548599 2.218899 7 H 3.131628 3.173349 4.339622 2.218926 2.368340 8 C 1.397978 2.284728 3.403588 2.413105 3.169751 9 O 2.220291 3.403754 4.419384 3.624044 4.334365 10 C 3.503116 3.435987 4.359560 2.854883 3.878802 11 H 4.037932 4.233466 5.099785 3.871205 4.924889 12 C 3.510355 3.509471 4.646645 2.520733 3.301737 13 H 4.047175 4.355131 5.531345 3.501370 4.220016 14 C 4.666815 4.273074 5.302916 2.907755 3.320265 15 H 5.074335 4.732275 5.802903 3.298608 3.404061 16 H 5.555268 5.219764 6.214079 3.931207 4.404908 17 C 4.667337 3.843528 4.623899 2.466475 2.718605 18 H 5.072078 4.135004 4.842999 2.697925 2.465342 19 H 5.557838 4.690851 5.335584 3.447543 3.731604 20 C 3.513779 2.537561 3.196174 1.536097 2.186832 21 H 4.053113 2.828360 3.060309 2.191945 2.527305 22 C 3.505831 2.957809 3.617193 2.464065 3.443732 23 H 4.042573 3.455030 3.796804 3.304054 4.244724 6 7 8 9 10 6 C 0.000000 7 H 1.120705 0.000000 8 C 1.511441 2.155844 0.000000 9 O 2.507755 2.887137 1.219793 0.000000 10 C 2.465246 3.444359 2.962754 3.628500 0.000000 11 H 3.305402 4.246555 3.459988 3.810644 1.093692 12 C 1.536146 2.186658 2.537391 3.198328 1.503006 13 H 2.191915 2.529020 2.825551 3.059184 2.187077 14 C 2.466087 2.715076 3.843274 4.623769 2.450339 15 H 2.699366 2.463356 4.134410 4.839255 3.429615 16 H 3.447337 3.729864 4.690659 5.337032 2.730795 17 C 2.904635 3.311686 4.272938 5.303586 2.839024 18 H 3.290979 3.389257 4.726507 5.795871 3.855139 19 H 3.929965 4.397349 5.222887 6.219551 3.251928 20 C 2.520608 3.298319 3.513762 4.652955 2.392690 21 H 3.501397 4.216336 4.360494 5.538835 3.354568 22 C 2.856793 3.878627 3.444088 4.373023 1.343982 23 H 3.873615 4.925284 4.243652 5.116964 2.175380 11 12 13 14 15 11 H 0.000000 12 C 2.254717 0.000000 13 H 2.470056 1.118165 0.000000 14 C 3.288169 1.536149 2.204762 0.000000 15 H 4.233174 2.181859 2.543015 1.119285 0.000000 16 H 3.296016 2.174289 2.517640 1.119384 1.807049 17 C 3.851747 2.509001 3.493905 1.526181 2.185015 18 H 4.898461 3.271310 4.191017 2.184928 2.307255 19 H 4.117669 3.266745 4.174643 2.183103 2.927484 20 C 3.445146 2.579181 3.696861 2.509383 3.274191 21 H 4.332089 3.696864 4.814125 3.494070 4.193955 22 C 2.175325 2.392854 3.354662 2.837937 3.855647 23 H 2.630989 3.445305 4.332168 3.850230 4.898489 16 17 18 19 20 16 H 0.000000 17 C 2.183174 0.000000 18 H 2.929629 1.119299 0.000000 19 H 2.301889 1.119363 1.807044 0.000000 20 C 3.264567 1.536148 2.181668 2.174294 0.000000 21 H 4.171890 2.204651 2.544055 2.516092 1.118162 22 C 3.247077 2.451014 3.429878 2.733850 1.502978 23 H 4.111579 3.288992 4.234348 3.299109 2.254732 21 22 23 21 H 0.000000 22 C 2.187094 0.000000 23 H 2.470158 1.093685 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): 1.3078905 0.8861320 0.6616045 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 473.4524118400 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000471 0.000000 0.000132 Rot= 1.000000 0.000017 -0.000172 0.000004 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) = -0.160119075545 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.75D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.02D-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 8 -0.000202826 -0.000003383 -0.000451379 2 6 -0.000143400 -0.000002864 -0.000008039 3 8 -0.000242930 0.000034267 -0.000276478 4 6 -0.000023670 0.000007270 0.000281777 5 1 0.000001830 0.000004574 0.000022163 6 6 -0.000025638 -0.000000731 0.000284643 7 1 -0.000000442 -0.000003205 0.000021357 8 6 -0.000145770 -0.000004517 0.000016107 9 8 -0.000248381 -0.000046490 -0.000208558 10 6 0.000431861 0.000035711 0.000145912 11 1 0.000061065 -0.000012629 -0.000014602 12 6 0.000108564 -0.000010360 0.000147656 13 1 0.000009315 -0.000002151 0.000011205 14 6 -0.000039774 0.000001178 -0.000142400 15 1 -0.000025015 -0.000008648 0.000007519 16 1 -0.000012483 -0.000005574 -0.000042496 17 6 -0.000040849 -0.000022770 -0.000108566 18 1 -0.000021774 0.000000723 0.000007019 19 1 -0.000007875 0.000003228 -0.000031998 20 6 0.000088635 0.000017491 0.000174855 21 1 0.000006211 0.000002886 0.000015762 22 6 0.000415367 0.000000866 0.000158148 23 1 0.000057979 0.000015127 -0.000009607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451379 RMS 0.000133039 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 = 0.000000028 at pt 63 Maximum DWI gradient std dev = 0.029237659 at pt 146 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 6.19648 # 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 8 0 -2.120346 0.001499 0.056881 2 6 0 -1.363880 -1.140728 -0.222010 3 8 0 -1.914540 -2.207793 -0.007321 4 6 0 -0.003623 -0.771835 -0.767568 5 1 0 0.090521 -1.176450 -1.808941 6 6 0 -0.002396 0.776796 -0.762329 7 1 0 0.095661 1.188320 -1.800643 8 6 0 -1.363630 1.144350 -0.218537 9 8 0 -1.914934 2.211003 -0.003473 10 6 0 1.046130 0.664141 1.469150 11 1 0 0.979761 1.303423 2.354077 12 6 0 1.156171 1.288279 0.106561 13 1 0 1.145978 2.405515 0.150241 14 6 0 2.450738 0.765042 -0.535329 15 1 0 2.537134 1.161415 -1.578511 16 1 0 3.325851 1.149377 0.047212 17 6 0 2.450121 -0.761263 -0.543898 18 1 0 2.534072 -1.145887 -1.591671 19 1 0 3.326147 -1.152748 0.032439 20 6 0 1.156527 -1.291028 0.094537 21 1 0 1.146892 -2.408632 0.127670 22 6 0 1.046927 -0.679779 1.462970 23 1 0 0.981343 -1.327323 2.341919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398107 0.000000 3 O 2.219786 1.219815 0.000000 4 C 2.399642 1.511296 2.508298 0.000000 5 H 3.123586 2.152884 2.886135 1.121175 0.000000 6 C 2.399563 2.412981 3.624101 1.548640 2.217926 7 H 3.125640 3.169670 4.334801 2.217952 2.364790 8 C 1.398064 2.285081 3.403672 2.413052 3.167026 9 O 2.219852 3.403750 4.418798 3.624124 4.330866 10 C 3.529896 3.453363 4.381043 2.857781 3.879025 11 H 4.072195 4.254732 5.126579 3.875359 4.926584 12 C 3.520488 3.515493 4.654542 2.520574 3.298431 13 H 4.056708 4.360481 5.538431 3.501358 4.216972 14 C 4.672100 4.275680 5.307749 2.905136 3.310906 15 H 5.070703 4.728410 5.799794 3.294014 3.391846 16 H 5.565858 5.225957 6.223766 3.929417 4.395694 17 C 4.672462 3.846323 4.629323 2.463939 2.709321 18 H 5.069302 4.131589 4.840244 2.694245 2.453381 19 H 5.567510 4.696940 5.345981 3.445645 3.722971 20 C 3.522775 2.544650 3.206601 1.535817 2.184656 21 H 4.060615 2.834402 3.070982 2.191858 2.526787 22 C 3.531691 2.977183 3.642371 2.467271 3.444821 23 H 4.075247 3.479744 3.831488 3.308721 4.248054 6 7 8 9 10 6 C 0.000000 7 H 1.121188 0.000000 8 C 1.511212 2.152794 0.000000 9 O 2.508110 2.884128 1.219810 0.000000 10 C 2.468116 3.445243 2.980910 3.650931 0.000000 11 H 3.309676 4.249303 3.483550 3.842005 1.093701 12 C 1.535859 2.184513 2.544759 3.208616 1.502766 13 H 2.191865 2.527979 2.832784 3.070936 2.186750 14 C 2.463643 2.706764 3.846249 4.629554 2.449702 15 H 2.695051 2.451705 4.131075 4.837695 3.429083 16 H 3.445490 3.721587 4.697007 5.347471 2.730291 17 C 2.903132 3.305112 4.275735 5.308496 2.838191 18 H 3.289101 3.382017 4.724697 5.795234 3.854711 19 H 3.928613 4.390538 5.228160 6.227764 3.250185 20 C 2.520559 3.296106 3.518561 4.659153 2.392579 21 H 3.501416 4.214445 4.364203 5.543736 3.354349 22 C 2.859134 3.878901 3.459147 4.390865 1.343935 23 H 3.877037 4.926836 4.261924 5.138972 2.175282 11 12 13 14 15 11 H 0.000000 12 C 2.254480 0.000000 13 H 2.469642 1.118136 0.000000 14 C 3.286685 1.536783 2.205347 0.000000 15 H 4.232119 2.182343 2.543951 1.119287 0.000000 16 H 3.293857 2.174931 2.518004 1.119326 1.806985 17 C 3.850083 2.509587 3.494438 1.526329 2.185106 18 H 4.897339 3.272273 4.192078 2.185052 2.307341 19 H 4.114402 3.266941 4.174715 2.183259 2.927977 20 C 3.444988 2.579336 3.696978 2.509808 3.274086 21 H 4.331764 3.696984 4.814200 3.494537 4.193931 22 C 2.175241 2.392705 3.354417 2.837498 3.855038 23 H 2.630774 3.445108 4.331817 3.849113 4.897354 16 17 18 19 20 16 H 0.000000 17 C 2.183314 0.000000 18 H 2.929349 1.119291 0.000000 19 H 2.302172 1.119306 1.806977 0.000000 20 C 3.265544 1.536761 2.182199 2.174909 0.000000 21 H 4.172980 2.205274 2.544587 2.517035 1.118137 22 C 3.247103 2.450124 3.429240 2.732208 1.502746 23 H 4.110527 3.287198 4.232850 3.295798 2.254492 21 22 23 21 H 0.000000 22 C 2.186767 0.000000 23 H 2.469724 1.093694 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): 1.3074858 0.8819254 0.6594144 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 473.1686702783 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000463 0.000007 0.000134 Rot= 1.000000 0.000037 -0.000172 0.000005 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) = -0.160168001363 A.U. after 12 cycles NFock= 11 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 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=5.77D-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=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.63D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-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 8 0.000020463 -0.000001173 -0.000077163 2 6 -0.000065513 -0.000037301 0.000007604 3 8 -0.000028093 0.000057332 -0.000110610 4 6 -0.000023600 -0.000000863 0.000073250 5 1 -0.000001575 0.000000630 0.000006776 6 6 -0.000019201 -0.000003487 0.000071037 7 1 -0.000002432 -0.000000725 0.000005353 8 6 -0.000058319 0.000010794 0.000019591 9 8 -0.000029366 -0.000046204 -0.000052665 10 6 0.000093943 0.000032141 0.000013269 11 1 0.000014506 -0.000012976 -0.000027518 12 6 0.000039533 -0.000013076 0.000036849 13 1 0.000002379 -0.000002347 0.000001293 14 6 -0.000014755 0.000005913 -0.000027664 15 1 -0.000007440 -0.000007499 0.000019912 16 1 -0.000020224 -0.000006587 -0.000020068 17 6 -0.000015843 -0.000013924 -0.000009688 18 1 -0.000005435 0.000002297 0.000016148 19 1 -0.000012824 0.000003057 -0.000011852 20 6 0.000031606 0.000019356 0.000059339 21 1 0.000002012 0.000003233 0.000005172 22 6 0.000087089 -0.000002729 0.000024089 23 1 0.000013090 0.000014139 -0.000022453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110610 RMS 0.000034330 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 = 0.000000020 at pt 177 Maximum DWI gradient std dev = 0.088669492 at pt 607 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 6.45441 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000670 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.071668 0.002924 0.208937 2 6 0 -1.386507 -1.137954 -0.254170 3 8 0 -1.868712 -2.217274 0.048129 4 6 0 -0.208328 -0.698462 -1.051871 5 1 0 0.234781 -1.356659 -1.803663 6 6 0 -0.205445 0.697204 -1.051234 7 1 0 0.244422 1.353431 -1.800668 8 6 0 -1.383089 1.141313 -0.255667 9 8 0 -1.862487 2.222371 0.044949 10 6 0 0.922572 0.692674 1.425004 11 1 0 0.407808 1.234012 2.233610 12 6 0 1.392765 1.359060 0.307922 13 1 0 1.228752 2.443275 0.196292 14 6 0 2.483693 0.767953 -0.516328 15 1 0 2.439471 1.163476 -1.565554 16 1 0 3.458011 1.129502 -0.081107 17 6 0 2.483052 -0.754789 -0.532981 18 1 0 2.425728 -1.126809 -1.590237 19 1 0 3.462211 -1.126548 -0.117885 20 6 0 1.400842 -1.363353 0.290419 21 1 0 1.246049 -2.447683 0.166980 22 6 0 0.927823 -0.714065 1.416335 23 1 0 0.418791 -1.269248 2.219160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409083 0.000000 3 O 2.235247 1.220180 0.000000 4 C 2.356611 1.489156 2.504729 0.000000 5 H 3.349437 2.253294 2.931634 1.093051 0.000000 6 C 2.356447 2.323365 3.531181 1.395670 2.231211 7 H 3.350620 3.355381 4.542392 2.230682 2.710108 8 C 1.409229 2.279270 3.407085 2.323527 3.354648 9 O 2.235306 3.407024 4.439651 3.531363 4.541515 10 C 3.304549 3.391559 4.260851 3.057631 3.885500 11 H 3.429676 3.877478 4.676563 3.861148 4.800113 12 C 3.721719 3.778277 4.847153 2.940396 3.629717 13 H 4.104661 4.457319 5.597942 3.673366 4.407640 14 C 4.675744 4.321996 5.307883 3.111937 3.350941 15 H 4.984583 4.653431 5.709106 3.277426 3.356849 16 H 5.650721 5.351697 6.292185 4.210211 4.420114 17 C 4.676542 3.898466 4.627570 2.741522 2.651716 18 H 4.973921 4.039595 4.723936 2.722419 2.213284 19 H 5.657414 4.850646 5.443894 3.811619 3.648438 20 C 3.732516 2.848982 3.387900 2.198465 2.396856 21 H 4.124861 2.970372 3.125532 2.580811 2.469095 22 C 3.311922 2.885549 3.457200 2.717190 3.355834 23 H 3.444097 3.064914 3.293144 3.379159 4.027977 6 7 8 9 10 6 C 0.000000 7 H 1.093007 0.000000 8 C 1.488962 2.254067 0.000000 9 O 2.504703 2.932648 1.220196 0.000000 10 C 2.721065 3.361762 2.888253 3.464257 0.000000 11 H 3.384441 4.039351 3.067964 3.304743 1.100850 12 C 2.199916 2.401015 2.840847 3.378036 1.383121 13 H 2.581086 2.478813 2.953149 3.102815 2.160575 14 C 2.742734 2.647007 3.893500 4.617320 2.492296 15 H 2.734505 2.215762 4.040825 4.714003 3.386159 16 H 3.814307 3.651601 4.844261 5.433043 2.981215 17 C 3.099175 3.326121 4.314992 5.299169 2.892051 18 H 3.246632 3.309677 4.629529 5.681516 3.829057 19 H 4.201060 4.397296 5.351552 6.292390 3.484228 20 C 2.937020 3.618130 3.784420 4.854584 2.396513 21 H 3.671675 4.395835 4.468992 5.611354 3.398398 22 C 3.060208 3.884673 3.402695 4.276586 1.406776 23 H 3.866792 4.802901 3.896453 4.703491 2.175688 11 12 13 14 15 11 H 0.000000 12 C 2.166576 0.000000 13 H 2.507376 1.102218 0.000000 14 C 3.476876 1.489604 2.211200 0.000000 15 H 4.308860 2.154938 2.491551 1.122171 0.000000 16 H 3.830480 2.114068 2.602412 1.126691 1.800600 17 C 3.989485 2.522737 3.511798 1.522833 2.178955 18 H 4.926183 3.293868 4.167726 2.178707 2.290460 19 H 4.520083 3.262233 4.222639 2.169191 2.895850 20 C 3.392405 2.722481 3.811678 2.523068 3.302764 21 H 4.304473 3.812176 4.891077 3.512690 4.179283 22 C 2.175628 2.396371 3.398214 2.890034 3.834306 23 H 2.503325 3.392559 4.304748 3.987092 4.932074 16 17 18 19 20 16 H 0.000000 17 C 2.169168 0.000000 18 H 2.904139 1.122263 0.000000 19 H 2.256353 1.126615 1.800588 0.000000 20 C 3.253352 1.489804 2.154811 2.114718 0.000000 21 H 4.213143 2.210433 2.494827 2.595751 1.102257 22 C 3.470291 2.494039 3.384309 2.991170 1.383116 23 H 4.503563 3.478523 4.308084 3.839863 2.166407 21 22 23 21 H 0.000000 22 C 2.160460 0.000000 23 H 2.506892 1.100849 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): 1.2557945 0.8569627 0.6503891 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 468.4980299782 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= -0.006001 -0.000027 -0.004632 Rot= 0.999999 -0.000092 0.001516 -0.000066 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.522447474984E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=9.74D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.08D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.13D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.48D-07 Max=3.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.32D-08 Max=7.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.30D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.13D-09 Max=4.32D-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 8 -0.000616978 0.000021428 0.001044556 2 6 -0.000942668 -0.000041023 0.000067628 3 8 0.000234750 -0.000133621 0.000123297 4 6 -0.005579669 0.001814500 -0.006419172 5 1 0.000426256 0.000046137 0.000820505 6 6 -0.005584511 -0.001776958 -0.006423284 7 1 0.000383367 -0.000003168 0.000880260 8 6 -0.000857177 -0.000000787 0.000156162 9 8 0.000243086 0.000120901 0.000097531 10 6 0.000248887 0.001975426 -0.000887857 11 1 -0.000398072 -0.000146463 -0.000270711 12 6 0.006183330 0.002241379 0.005960372 13 1 0.000268099 0.000039648 0.000131245 14 6 -0.000119716 0.000005359 0.000081626 15 1 -0.000229550 -0.000015211 0.000017563 16 1 0.000116822 -0.000058123 -0.000242976 17 6 -0.000173246 -0.000009908 0.000179639 18 1 -0.000205673 -0.000031093 0.000052496 19 1 0.000106365 0.000082620 -0.000218252 20 6 0.006279393 -0.002300210 0.005877242 21 1 0.000228405 -0.000039981 0.000156698 22 6 0.000388254 -0.001936300 -0.000922439 23 1 -0.000399753 0.000145448 -0.000262131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006423284 RMS 0.002169810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008937 at pt 1 Maximum DWI gradient std dev = 0.042182224 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 0.25894 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.072650 0.002922 0.210664 2 6 0 -1.388415 -1.137891 -0.254326 3 8 0 -1.868403 -2.217589 0.048397 4 6 0 -0.220504 -0.693320 -1.064769 5 1 0 0.248420 -1.361894 -1.790506 6 6 0 -0.217618 0.692196 -1.064060 7 1 0 0.257585 1.359314 -1.786953 8 6 0 -1.384901 1.141204 -0.255587 9 8 0 -1.862172 2.222668 0.045193 10 6 0 0.923352 0.696986 1.422642 11 1 0 0.396954 1.231446 2.228329 12 6 0 1.405741 1.363419 0.320896 13 1 0 1.235426 2.445441 0.199984 14 6 0 2.483452 0.767883 -0.516182 15 1 0 2.433805 1.163353 -1.565058 16 1 0 3.461478 1.128289 -0.087337 17 6 0 2.482838 -0.754793 -0.532588 18 1 0 2.420655 -1.127466 -1.589187 19 1 0 3.465546 -1.124882 -0.123309 20 6 0 1.413906 -1.367812 0.303312 21 1 0 1.252242 -2.449851 0.170863 22 6 0 0.928809 -0.718292 1.413938 23 1 0 0.408140 -1.266657 2.214007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409201 0.000000 3 O 2.235780 1.219745 0.000000 4 C 2.354130 1.489455 2.505615 0.000000 5 H 3.354812 2.255937 2.931675 1.092508 0.000000 6 C 2.353968 2.318545 3.525550 1.385519 2.228048 7 H 3.355632 3.360698 4.547809 2.227875 2.721225 8 C 1.409282 2.279098 3.407003 2.318636 3.359942 9 O 2.235834 3.406980 4.440262 3.525631 4.546808 10 C 3.305548 3.394593 4.263472 3.070598 3.875414 11 H 3.417482 3.868446 4.666882 3.863996 4.785238 12 C 3.736617 3.794040 4.859825 2.965622 3.636584 13 H 4.112102 4.464438 5.603622 3.683904 4.408177 14 C 4.676701 4.323412 5.307583 3.122089 3.339943 15 H 4.980756 4.650066 5.704648 3.277634 3.347179 16 H 5.655248 5.355830 6.294518 4.222632 4.407441 17 C 4.677503 3.900102 4.627161 2.755913 2.635063 18 H 4.970616 4.036208 4.718693 2.727493 2.194104 19 H 5.661722 4.855746 5.447431 3.828780 3.631201 20 C 3.747475 2.866501 3.400097 2.235594 2.396344 21 H 4.131898 2.979109 3.131672 2.604067 2.457290 22 C 3.313121 2.885948 3.454995 2.732313 3.338505 23 H 3.432132 3.055627 3.282802 3.387370 4.008828 6 7 8 9 10 6 C 0.000000 7 H 1.092446 0.000000 8 C 1.489223 2.256194 0.000000 9 O 2.505463 2.931810 1.219762 0.000000 10 C 2.735969 3.344163 2.888220 3.461822 0.000000 11 H 3.392390 4.019734 3.058265 3.294275 1.100851 12 C 2.236949 2.400273 2.858216 3.390217 1.375019 13 H 2.604422 2.466529 2.962211 3.109454 2.156242 14 C 2.757114 2.630425 3.895053 4.616924 2.489574 15 H 2.739167 2.196264 4.037044 4.708554 3.380136 16 H 3.831437 3.634143 4.849316 5.436587 2.984651 17 C 3.109455 3.315816 4.316358 5.298889 2.891814 18 H 3.247678 3.301826 4.626835 5.677781 3.826441 19 H 4.213370 4.385198 5.355322 6.294367 3.488827 20 C 2.962298 3.625397 3.800112 4.867326 2.399362 21 H 3.682116 4.396831 4.475718 5.616742 3.402602 22 C 3.073149 3.874622 3.405627 4.279285 1.415315 23 H 3.869677 4.788118 3.887375 4.693981 2.178898 11 12 13 14 15 11 H 0.000000 12 C 2.161797 0.000000 13 H 2.508187 1.101997 0.000000 14 C 3.478607 1.488901 2.210128 0.000000 15 H 4.306180 2.157259 2.489023 1.122053 0.000000 16 H 3.842429 2.109027 2.602450 1.127092 1.800278 17 C 3.989827 2.524955 3.512008 1.522765 2.178919 18 H 4.922728 3.298936 4.167921 2.178905 2.290984 19 H 4.527553 3.260638 4.221985 2.168275 2.894677 20 C 3.390579 2.731301 3.818826 2.525211 3.307235 21 H 4.303095 3.819306 4.895407 3.513078 4.179086 22 C 2.178894 2.399110 3.402485 2.889809 3.831452 23 H 2.498169 3.390631 4.303530 3.987506 4.928449 16 17 18 19 20 16 H 0.000000 17 C 2.168406 0.000000 18 H 2.902981 1.122120 0.000000 19 H 2.253463 1.127027 1.800168 0.000000 20 C 3.252027 1.489005 2.157049 2.109561 0.000000 21 H 4.213132 2.209622 2.492321 2.596304 1.102037 22 C 3.475356 2.491045 3.378134 2.993907 1.375023 23 H 4.511633 3.479966 4.305099 3.851088 2.161609 21 22 23 21 H 0.000000 22 C 2.155955 0.000000 23 H 2.507368 1.100868 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): 1.2531543 0.8544547 0.6490922 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 468.2363898171 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000140 0.000004 0.000127 Rot= 1.000000 0.000002 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) = -0.540924878292E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=8.35D-09 Max=1.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.04D-09 Max=3.29D-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 8 -0.001007640 -0.000001998 0.001936792 2 6 -0.001627114 0.000074946 -0.000175869 3 8 0.000364656 -0.000314210 0.000304725 4 6 -0.009056908 0.002667202 -0.010096695 5 1 0.000623382 -0.000101500 0.001027205 6 6 -0.009009251 -0.002598885 -0.010089031 7 1 0.000605811 0.000097536 0.001027182 8 6 -0.001583309 -0.000078640 -0.000078048 9 8 0.000366503 0.000312061 0.000304890 10 6 0.000379318 0.002584759 -0.001292472 11 1 -0.000668846 -0.000196659 -0.000393201 12 6 0.010078619 0.003567937 0.009324985 13 1 0.000495217 0.000152373 0.000308331 14 6 -0.000065131 -0.000007252 0.000294797 15 1 -0.000385454 0.000019789 0.000071520 16 1 0.000233769 -0.000108913 -0.000434872 17 6 -0.000030246 -0.000027499 0.000395179 18 1 -0.000370736 -0.000038695 0.000087534 19 1 0.000230006 0.000123745 -0.000410277 20 6 0.010149785 -0.003612815 0.009276163 21 1 0.000492863 -0.000152378 0.000307226 22 6 0.000443124 -0.002556550 -0.001313124 23 1 -0.000658420 0.000195644 -0.000382939 ------------------------------------------------------------------- Cartesian Forces: Max 0.010149785 RMS 0.003442399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012869 at pt 14 Maximum DWI gradient std dev = 0.023021453 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.51779 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.073653 0.002922 0.212751 2 6 0 -1.390764 -1.137739 -0.254797 3 8 0 -1.868051 -2.217957 0.048781 4 6 0 -0.232796 -0.689287 -1.077981 5 1 0 0.259634 -1.366838 -1.778647 6 6 0 -0.229849 0.688238 -1.077272 7 1 0 0.268586 1.364165 -1.775156 8 6 0 -1.387194 1.141054 -0.255944 9 8 0 -1.861817 2.223035 0.045582 10 6 0 0.923910 0.700530 1.420768 11 1 0 0.386011 1.228901 2.222886 12 6 0 1.419130 1.368020 0.333500 13 1 0 1.244294 2.448356 0.205675 14 6 0 2.483568 0.767858 -0.515725 15 1 0 2.427476 1.163554 -1.564111 16 1 0 3.465881 1.126719 -0.094535 17 6 0 2.482996 -0.754806 -0.532011 18 1 0 2.414504 -1.127913 -1.587983 19 1 0 3.469866 -1.123075 -0.130206 20 6 0 1.427396 -1.372473 0.315853 21 1 0 1.261111 -2.452777 0.176528 22 6 0 0.929441 -0.721802 1.412036 23 1 0 0.397357 -1.264139 2.208716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409272 0.000000 3 O 2.236396 1.219358 0.000000 4 C 2.352424 1.489843 2.506090 0.000000 5 H 3.359485 2.257968 2.931031 1.092015 0.000000 6 C 2.352324 2.314818 3.521033 1.377528 2.225951 7 H 3.360185 3.365184 4.552315 2.225781 2.731020 8 C 1.409342 2.278796 3.406910 2.314849 3.364549 9 O 2.236453 3.406893 4.440998 3.521040 4.551435 10 C 3.306259 3.397715 4.265555 3.084365 3.866721 11 H 3.404940 3.859641 4.657076 3.867569 4.771384 12 C 3.752013 3.810567 4.872971 2.992264 3.644865 13 H 4.121768 4.473885 5.611220 3.697887 4.411666 14 C 4.678041 4.325486 5.307574 3.133374 3.331333 15 H 4.976391 4.646419 5.699788 3.278168 3.338929 16 H 5.660723 5.361012 6.297478 4.236183 4.397053 17 C 4.678875 3.902500 4.627066 2.770902 2.621454 18 H 4.966386 4.032065 4.712480 2.731427 2.176443 19 H 5.667107 4.862249 5.451987 3.846577 3.616955 20 C 3.762936 2.884921 3.412644 2.272830 2.398047 21 H 4.141549 2.991289 3.140559 2.629724 2.450495 22 C 3.313923 2.886985 3.452955 2.748097 3.323427 23 H 3.419827 3.046678 3.272179 3.395574 3.991062 6 7 8 9 10 6 C 0.000000 7 H 1.091952 0.000000 8 C 1.489654 2.258184 0.000000 9 O 2.505937 2.931103 1.219372 0.000000 10 C 2.751639 3.329234 2.889053 3.459687 0.000000 11 H 3.400389 4.002053 3.049029 3.283548 1.100866 12 C 2.274096 2.402123 2.876528 3.402728 1.368554 13 H 2.630032 2.459913 2.974368 3.118385 2.152671 14 C 2.772058 2.616848 3.897379 4.616814 2.487382 15 H 2.743048 2.178437 4.032805 4.702302 3.374109 16 H 3.849215 3.619884 4.855779 5.441131 2.989882 17 C 3.120772 3.307425 4.318434 5.298920 2.891729 18 H 3.248359 3.294003 4.623359 5.673122 3.823305 19 H 4.226782 4.374977 5.360329 6.297158 3.494703 20 C 2.988945 3.633779 3.816633 4.880538 2.402431 21 H 3.696073 4.400367 4.485106 5.624326 3.406638 22 C 3.086879 3.866030 3.408693 4.281400 1.422369 23 H 3.873355 4.774495 3.878676 4.684378 2.181294 11 12 13 14 15 11 H 0.000000 12 C 2.157886 0.000000 13 H 2.508558 1.101832 0.000000 14 C 3.480273 1.488088 2.209138 0.000000 15 H 4.302697 2.158586 2.486520 1.121978 0.000000 16 H 3.855708 2.104906 2.602364 1.127440 1.799804 17 C 3.990226 2.527313 3.512665 1.522751 2.179087 18 H 4.918545 3.303414 4.168489 2.179095 2.291628 19 H 4.536408 3.259769 4.221505 2.167265 2.893326 20 C 3.389455 2.740562 3.826800 2.527456 3.311473 21 H 4.302108 3.827283 4.901248 3.513702 4.179483 22 C 2.181293 2.402164 3.406515 2.889751 3.828332 23 H 2.493107 3.389501 4.302568 3.987965 4.924358 16 17 18 19 20 16 H 0.000000 17 C 2.167392 0.000000 18 H 2.901576 1.122041 0.000000 19 H 2.250081 1.127378 1.799701 0.000000 20 C 3.251123 1.488179 2.158421 2.105434 0.000000 21 H 4.212751 2.208649 2.489795 2.596303 1.101871 22 C 3.481424 2.488763 3.372010 2.998882 1.368557 23 H 4.520730 3.481507 4.301437 3.864035 2.157694 21 22 23 21 H 0.000000 22 C 2.152384 0.000000 23 H 2.507731 1.100882 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): 1.2501899 0.8516834 0.6476673 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9311820112 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000143 -0.000001 0.000114 Rot= 1.000000 0.000001 0.000028 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) = -0.565101955027E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.95D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.98D-06 Max=4.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.10D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.68D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.97D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=7.40D-09 Max=1.02D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.82D-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 8 -0.001194664 0.000003896 0.002663100 2 6 -0.002327807 0.000173925 -0.000634597 3 8 0.000446715 -0.000460469 0.000527774 4 6 -0.010543408 0.002414693 -0.011790534 5 1 0.000577087 -0.000148134 0.000972780 6 6 -0.010491962 -0.002360975 -0.011787688 7 1 0.000563299 0.000143572 0.000961915 8 6 -0.002277019 -0.000169263 -0.000544681 9 8 0.000449762 0.000460679 0.000537007 10 6 0.000267440 0.002445088 -0.001165245 11 1 -0.000764716 -0.000207655 -0.000436360 12 6 0.011865951 0.004178056 0.010547236 13 1 0.000771217 0.000249549 0.000509109 14 6 0.000324292 0.000014290 0.000551584 15 1 -0.000507293 0.000009465 0.000096640 16 1 0.000342572 -0.000130958 -0.000592260 17 6 0.000357873 -0.000042438 0.000649398 18 1 -0.000496333 -0.000026857 0.000115381 19 1 0.000336470 0.000149084 -0.000572347 20 6 0.011955957 -0.004223527 0.010491783 21 1 0.000773525 -0.000250647 0.000506851 22 6 0.000325506 -0.002427088 -0.001182465 23 1 -0.000754464 0.000205713 -0.000424381 ------------------------------------------------------------------- Cartesian Forces: Max 0.011955957 RMS 0.003984572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009566 at pt 45 Maximum DWI gradient std dev = 0.014324795 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.77665 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.074678 0.002928 0.215226 2 6 0 -1.393705 -1.137512 -0.255811 3 8 0 -1.867667 -2.218392 0.049325 4 6 0 -0.245097 -0.686251 -1.091398 5 1 0 0.268130 -1.371212 -1.768851 6 6 0 -0.242094 0.685260 -1.090693 7 1 0 0.276895 1.368424 -1.765478 8 6 0 -1.390076 1.140836 -0.256862 9 8 0 -1.861429 2.223471 0.046137 10 6 0 0.924228 0.703354 1.419367 11 1 0 0.375382 1.226499 2.217521 12 6 0 1.432780 1.372682 0.345719 13 1 0 1.256156 2.452089 0.213672 14 6 0 2.484188 0.767860 -0.515001 15 1 0 2.420194 1.163552 -1.562935 16 1 0 3.471310 1.125124 -0.103063 17 6 0 2.483653 -0.754836 -0.531178 18 1 0 2.407349 -1.128129 -1.586543 19 1 0 3.475202 -1.121219 -0.138501 20 6 0 1.441151 -1.377190 0.328012 21 1 0 1.273024 -2.456528 0.184488 22 6 0 0.929822 -0.724609 1.410617 23 1 0 0.386873 -1.261767 2.203500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409327 0.000000 3 O 2.237105 1.219037 0.000000 4 C 2.351510 1.490349 2.506280 0.000000 5 H 3.363564 2.259557 2.930035 1.091565 0.000000 6 C 2.351460 2.312084 3.517574 1.371515 2.224703 7 H 3.364173 3.368933 4.556085 2.224534 2.739652 8 C 1.409390 2.278351 3.406796 2.312072 3.368403 9 O 2.237159 3.406779 4.441869 3.517528 4.555321 10 C 3.306658 3.401149 4.267117 3.098752 3.859925 11 H 3.392507 3.851699 4.647539 3.872021 4.759282 12 C 3.767693 3.827783 4.886370 3.019898 3.654692 13 H 4.134349 4.486358 5.621269 3.715662 4.418622 14 C 4.679916 4.328473 5.307995 3.145739 3.325460 15 H 4.971195 4.642121 5.694092 3.278398 3.331488 16 H 5.667328 5.367608 6.301349 4.250831 4.389408 17 C 4.680780 3.905914 4.627415 2.786508 2.611570 18 H 4.961272 4.027275 4.705369 2.734208 2.160691 19 H 5.673622 4.870347 5.457593 3.864949 3.606362 20 C 3.778689 2.904256 3.425429 2.309882 2.402676 21 H 4.154151 3.007508 3.152605 2.658280 2.450154 22 C 3.314406 2.888987 3.451152 2.764414 3.311336 23 H 3.407627 3.038767 3.261679 3.403962 3.975632 6 7 8 9 10 6 C 0.000000 7 H 1.091512 0.000000 8 C 1.490196 2.259759 0.000000 9 O 2.506137 2.930100 1.219049 0.000000 10 C 2.767857 3.317317 2.890871 3.457803 0.000000 11 H 3.408591 3.986743 3.040847 3.272948 1.100891 12 C 2.311067 2.406915 2.895750 3.415465 1.363578 13 H 2.658534 2.459739 2.990540 3.130442 2.149872 14 C 2.787626 2.607012 3.900727 4.617150 2.485843 15 H 2.745825 2.162574 4.027965 4.695193 3.368059 16 H 3.867591 3.609308 4.863843 5.446718 2.997217 17 C 3.133150 3.301743 4.321411 5.299372 2.891842 18 H 3.248660 3.286887 4.619165 5.667568 3.819616 19 H 4.241264 4.367441 5.366733 6.300847 3.501926 20 C 3.016577 3.643706 3.833846 4.894001 2.405603 21 H 3.713826 4.407368 4.497546 5.634388 3.410489 22 C 3.101236 3.859362 3.412081 4.282997 1.428000 23 H 3.877914 4.762645 3.870844 4.675036 2.182960 11 12 13 14 15 11 H 0.000000 12 C 2.154786 0.000000 13 H 2.508634 1.101704 0.000000 14 C 3.481966 1.487316 2.208089 0.000000 15 H 4.298496 2.159093 2.484280 1.121978 0.000000 16 H 3.870421 2.101974 2.601551 1.127714 1.799319 17 C 3.990719 2.529746 3.513676 1.522782 2.179165 18 H 4.913660 3.307185 4.169409 2.179192 2.291838 19 H 4.546591 3.259678 4.220985 2.166213 2.891752 20 C 3.388997 2.749942 3.835449 2.529790 3.315053 21 H 4.301589 3.835931 4.908732 3.514667 4.180247 22 C 2.182961 2.405328 3.410363 2.889900 3.824705 23 H 2.488332 3.389040 4.302068 3.988529 4.919614 16 17 18 19 20 16 H 0.000000 17 C 2.166333 0.000000 18 H 2.899978 1.122036 0.000000 19 H 2.246625 1.127653 1.799217 0.000000 20 C 3.250992 1.487395 2.158956 2.102503 0.000000 21 H 4.212289 2.207613 2.487546 2.595566 1.101742 22 C 3.488825 2.487141 3.365840 3.005998 1.363580 23 H 4.531140 3.483091 4.297046 3.878465 2.154594 21 22 23 21 H 0.000000 22 C 2.149587 0.000000 23 H 2.507813 1.100907 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): 1.2469457 0.8486250 0.6461086 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5806079516 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000157 -0.000001 0.000102 Rot= 1.000000 0.000001 0.000014 -0.000001 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) = -0.591157310279E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=9.95D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.90D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.51D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.57D-06 Max=5.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=8.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.65D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.64D-09 Max=8.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001211816 0.000008333 0.003163398 2 6 -0.002899793 0.000242336 -0.001181418 3 8 0.000477632 -0.000544820 0.000741921 4 6 -0.010756448 0.001812406 -0.012055384 5 1 0.000398874 -0.000148317 0.000771545 6 6 -0.010710916 -0.001772183 -0.012056723 7 1 0.000386695 0.000142041 0.000758423 8 6 -0.002846327 -0.000232358 -0.001102579 9 8 0.000484026 0.000546989 0.000758278 10 6 0.000104094 0.001967916 -0.000888651 11 1 -0.000749164 -0.000191752 -0.000427600 12 6 0.012225002 0.004168620 0.010476128 13 1 0.001010530 0.000318880 0.000692624 14 6 0.000818808 0.000035385 0.000790778 15 1 -0.000582323 -0.000010703 0.000118942 16 1 0.000416609 -0.000128068 -0.000699894 17 6 0.000848583 -0.000054427 0.000883416 18 1 -0.000574306 -0.000005165 0.000138847 19 1 0.000409506 0.000148743 -0.000683754 20 6 0.012317396 -0.004212731 0.010424057 21 1 0.001016109 -0.000320563 0.000689260 22 6 0.000156840 -0.001960146 -0.000895914 23 1 -0.000739611 0.000189584 -0.000415700 ------------------------------------------------------------------- Cartesian Forces: Max 0.012317396 RMS 0.004056840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006053 at pt 45 Maximum DWI gradient std dev = 0.010472049 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 1.03551 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.075686 0.002936 0.218072 2 6 0 -1.397264 -1.137227 -0.257452 3 8 0 -1.867270 -2.218878 0.050045 4 6 0 -0.257354 -0.684018 -1.104842 5 1 0 0.273689 -1.374982 -1.761510 6 6 0 -0.254304 0.683068 -1.104144 7 1 0 0.282287 1.372069 -1.758283 8 6 0 -1.393575 1.140565 -0.258418 9 8 0 -1.861025 2.223959 0.046874 10 6 0 0.924342 0.705552 1.418326 11 1 0 0.365329 1.224318 2.212326 12 6 0 1.446547 1.377198 0.357554 13 1 0 1.271085 2.456524 0.224033 14 6 0 2.485384 0.767880 -0.514010 15 1 0 2.412046 1.163287 -1.561510 16 1 0 3.477657 1.123693 -0.112810 17 6 0 2.484880 -0.754872 -0.530084 18 1 0 2.399292 -1.128061 -1.584839 19 1 0 3.481444 -1.119495 -0.148059 20 6 0 1.455022 -1.381758 0.339794 21 1 0 1.288040 -2.460989 0.194799 22 6 0 0.929995 -0.726800 1.409572 23 1 0 0.376953 -1.259617 2.198453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409380 0.000000 3 O 2.237884 1.218781 0.000000 4 C 2.351242 1.490927 2.506270 0.000000 5 H 3.367041 2.260708 2.928754 1.091170 0.000000 6 C 2.351226 2.310134 3.514982 1.367089 2.224067 7 H 3.367572 3.371936 4.559117 2.223891 2.747066 8 C 1.409439 2.277795 3.406669 2.310094 3.371502 9 O 2.237930 3.406649 4.442842 3.514902 4.558468 10 C 3.306728 3.404984 4.268205 3.113468 3.855298 11 H 3.380440 3.844922 4.638486 3.877251 4.749329 12 C 3.783409 3.845494 4.899766 3.048031 3.666132 13 H 4.149820 4.501884 5.633731 3.736983 4.429178 14 C 4.682354 4.332459 5.308905 3.159066 3.322605 15 H 4.965185 4.637216 5.687591 3.278228 3.324963 16 H 5.674963 5.375643 6.306152 4.266410 4.384860 17 C 4.683244 3.910442 4.628290 2.802715 2.605822 18 H 4.955308 4.021925 4.697476 2.735935 2.147177 19 H 5.681162 4.879966 5.464122 3.883772 3.599748 20 C 3.794482 2.924385 3.438364 2.346496 2.410616 21 H 4.169667 3.027826 3.167894 2.689783 2.456718 22 C 3.314559 2.891980 3.449536 2.780989 3.302519 23 H 3.395789 3.032209 3.251519 3.412538 3.962988 6 7 8 9 10 6 C 0.000000 7 H 1.091124 0.000000 8 C 1.490803 2.260907 0.000000 9 O 2.506140 2.928838 1.218792 0.000000 10 C 2.784343 3.308674 2.893691 3.456112 0.000000 11 H 3.416997 3.974224 3.034029 3.262685 1.100931 12 C 2.347610 2.415014 2.915769 3.428346 1.359796 13 H 2.689984 2.466443 3.010800 3.145724 2.147666 14 C 2.803808 2.601326 3.905194 4.618011 2.484886 15 H 2.747584 2.148996 4.022600 4.687329 3.361876 16 H 3.886442 3.602730 4.873437 5.453220 3.006433 17 C 3.146481 3.299056 4.325378 5.300302 2.892130 18 H 3.248512 3.280617 4.614314 5.661168 3.815313 19 H 4.256659 4.362949 5.374556 6.305446 3.510432 20 C 3.044710 3.655243 3.851555 4.907460 2.408675 21 H 3.735127 4.417964 4.513053 5.646877 3.414128 22 C 3.115936 3.854878 3.415877 4.284124 1.432390 23 H 3.883253 4.752946 3.864176 4.666169 2.184060 11 12 13 14 15 11 H 0.000000 12 C 2.152343 0.000000 13 H 2.508392 1.101617 0.000000 14 C 3.483658 1.486632 2.206978 0.000000 15 H 4.293555 2.158878 2.482422 1.122044 0.000000 16 H 3.886254 2.100218 2.599782 1.127906 1.798841 17 C 3.991302 2.532145 3.514976 1.522837 2.179101 18 H 4.908070 3.310127 4.170626 2.179146 2.291503 19 H 4.557965 3.260357 4.220433 2.165234 2.890078 20 C 3.389017 2.759027 3.844431 2.532108 3.317847 21 H 4.301545 3.844905 4.917629 3.515912 4.181314 22 C 2.184061 2.408397 3.414001 2.890237 3.820502 23 H 2.484001 3.389061 4.302036 3.989195 4.914203 16 17 18 19 20 16 H 0.000000 17 C 2.165348 0.000000 18 H 2.898299 1.122098 0.000000 19 H 2.243468 1.127845 1.798739 0.000000 20 C 3.251644 1.486701 2.158754 2.100755 0.000000 21 H 4.211768 2.206516 2.485697 2.593873 1.101655 22 C 3.497507 2.486105 3.359515 3.015015 1.359797 23 H 4.542738 3.484685 4.291906 3.894049 2.152153 21 22 23 21 H 0.000000 22 C 2.147388 0.000000 23 H 2.507589 1.100946 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): 1.2435264 0.8453015 0.6444326 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1914505189 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000173 -0.000001 0.000088 Rot= 1.000000 0.000001 -0.000001 -0.000001 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) = -0.616849868523E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.91D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.40D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.28D-07 Max=8.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.46D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.21D-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 8 -0.001117043 0.000010882 0.003416079 2 6 -0.003295533 0.000270343 -0.001677893 3 8 0.000457173 -0.000564905 0.000913610 4 6 -0.010282665 0.001251260 -0.011464751 5 1 0.000192317 -0.000128217 0.000523613 6 6 -0.010247977 -0.001224882 -0.011469125 7 1 0.000181927 0.000121935 0.000510147 8 6 -0.003243459 -0.000257510 -0.001611683 9 8 0.000468037 0.000568997 0.000935792 10 6 -0.000032133 0.001456278 -0.000642942 11 1 -0.000669328 -0.000161781 -0.000389833 12 6 0.011743039 0.003758649 0.009765794 13 1 0.001180484 0.000348265 0.000827558 14 6 0.001296044 0.000045723 0.000971452 15 1 -0.000611140 -0.000032999 0.000137754 16 1 0.000450433 -0.000105502 -0.000750697 17 6 0.001320995 -0.000055309 0.001057617 18 1 -0.000605211 0.000018921 0.000158040 19 1 0.000442746 0.000127653 -0.000737733 20 6 0.011828969 -0.003800360 0.009722092 21 1 0.001187838 -0.000350261 0.000823411 22 6 0.000015318 -0.001456944 -0.000639638 23 1 -0.000660833 0.000159764 -0.000378664 ------------------------------------------------------------------- Cartesian Forces: Max 0.011828969 RMS 0.003872748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003419 at pt 34 Maximum DWI gradient std dev = 0.008113997 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 1.29437 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.076650 0.002947 0.221225 2 6 0 -1.401421 -1.136909 -0.259722 3 8 0 -1.866890 -2.219390 0.050942 4 6 0 -0.269546 -0.682375 -1.118158 5 1 0 0.276406 -1.378138 -1.756727 6 6 0 -0.266461 0.681452 -1.117471 7 1 0 0.284850 1.375105 -1.753661 8 6 0 -1.397671 1.140264 -0.260616 9 8 0 -1.860632 2.224475 0.047793 10 6 0 0.924303 0.707242 1.417534 11 1 0 0.356089 1.222424 2.207391 12 6 0 1.460322 1.381391 0.369018 13 1 0 1.288872 2.461446 0.236584 14 6 0 2.487184 0.767903 -0.512769 15 1 0 2.403233 1.162742 -1.559817 16 1 0 3.484727 1.122591 -0.123508 17 6 0 2.486707 -0.754902 -0.528740 18 1 0 2.390551 -1.127696 -1.582851 19 1 0 3.488398 -1.118070 -0.158600 20 6 0 1.468896 -1.386001 0.351211 21 1 0 1.305937 -2.465940 0.207286 22 6 0 0.930011 -0.728494 1.408787 23 1 0 0.367836 -1.257752 2.193664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409438 0.000000 3 O 2.238699 1.218580 0.000000 4 C 2.351433 1.491527 2.506135 0.000000 5 H 3.369950 2.261486 2.927300 1.090835 0.000000 6 C 2.351438 2.308745 3.513039 1.363830 2.223794 7 H 3.370412 3.374252 4.561465 2.223610 2.753257 8 C 1.409494 2.277177 3.406539 2.308692 3.373905 9 O 2.238734 3.406515 4.443870 3.512943 4.560925 10 C 3.306495 3.409263 4.268900 3.128265 3.852857 11 H 3.369006 3.839524 4.630117 3.883162 4.741677 12 C 3.798963 3.863512 4.912955 3.076242 3.679055 13 H 4.167877 4.520195 5.648320 3.761330 4.443060 14 C 4.685348 4.337464 5.310334 3.173226 3.322719 15 H 4.958486 4.631849 5.680431 3.277692 3.319372 16 H 5.683429 5.385011 6.311820 4.282733 4.383420 17 C 4.686258 3.916100 4.629748 2.819505 2.604190 18 H 4.948629 4.016193 4.689016 2.736854 2.136015 19 H 5.689526 4.890901 5.471373 3.902913 3.597018 20 C 3.810114 2.945166 3.451400 2.382502 2.421878 21 H 4.187779 3.051919 3.186230 2.723978 2.469939 22 C 3.314411 2.895911 3.448067 2.797591 3.296925 23 H 3.384581 3.027206 3.241914 3.421327 3.953282 6 7 8 9 10 6 C 0.000000 7 H 1.090796 0.000000 8 C 1.491424 2.261683 0.000000 9 O 2.506021 2.927414 1.218590 0.000000 10 C 2.800863 3.303244 2.897457 3.454569 0.000000 11 H 3.425627 3.964633 3.028775 3.252971 1.100979 12 C 2.383556 2.426425 2.936445 3.441324 1.356901 13 H 2.724133 2.479772 3.034838 3.164043 2.145877 14 C 2.820584 2.599766 3.910797 4.619452 2.484421 15 H 2.748558 2.137807 4.016877 4.678913 3.355492 16 H 3.905634 3.600052 4.884355 5.460435 3.017134 17 C 3.160641 3.299324 4.330352 5.301739 2.892569 18 H 3.247969 3.275235 4.608967 5.654078 3.810405 19 H 4.272784 4.361521 5.383694 6.310890 3.520021 20 C 3.072922 3.668264 3.869568 4.920707 2.411492 21 H 3.759454 4.431880 4.531351 5.661501 3.417518 22 C 3.130730 3.852588 3.420127 4.284859 1.435774 23 H 3.889274 4.745545 3.858884 4.657976 2.184773 11 12 13 14 15 11 H 0.000000 12 C 2.150399 0.000000 13 H 2.507856 1.101569 0.000000 14 C 3.485316 1.486055 2.205804 0.000000 15 H 4.287915 2.158075 2.481025 1.122164 0.000000 16 H 3.902747 2.099470 2.596917 1.128016 1.798395 17 C 3.991963 2.534400 3.516451 1.522889 2.178863 18 H 4.901840 3.312194 4.172048 2.178924 2.290588 19 H 4.570250 3.261714 4.219837 2.164431 2.888442 20 C 3.389340 2.767463 3.853363 2.534300 3.319804 21 H 4.301937 3.853822 4.927503 3.517324 4.182588 22 C 2.184774 2.411216 3.417391 2.890739 3.815725 23 H 2.480241 3.389385 4.302430 3.989949 4.908181 16 17 18 19 20 16 H 0.000000 17 C 2.164541 0.000000 18 H 2.896670 1.122217 0.000000 19 H 2.240939 1.127954 1.798292 0.000000 20 C 3.252994 1.486116 2.157954 2.100020 0.000000 21 H 4.211188 2.205358 2.484326 2.591093 1.101607 22 C 3.507281 2.485561 3.352974 3.025527 1.356901 23 H 4.555253 3.486253 4.286065 3.910315 2.150213 21 22 23 21 H 0.000000 22 C 2.145610 0.000000 23 H 2.507080 1.100993 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): 1.2400383 0.8417434 0.6426582 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7724533333 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000191 -0.000001 0.000076 Rot= 1.000000 0.000001 -0.000014 -0.000001 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) = -0.641054283607E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.43D-07 Max=9.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=3.75D-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 8 -0.000973769 0.000011734 0.003435294 2 6 -0.003506830 0.000262716 -0.002032511 3 8 0.000387328 -0.000533933 0.001025205 4 6 -0.009511295 0.000843075 -0.010460625 5 1 0.000015196 -0.000101904 0.000294706 6 6 -0.009487689 -0.000828622 -0.010468417 7 1 0.000006357 0.000096211 0.000281757 8 6 -0.003459206 -0.000249021 -0.001979440 9 8 0.000403286 0.000539681 0.001052043 10 6 -0.000113248 0.001035295 -0.000475009 11 1 -0.000562190 -0.000127006 -0.000338739 12 6 0.010857277 0.003163773 0.008806042 13 1 0.001270972 0.000339478 0.000902506 14 6 0.001685609 0.000044576 0.001081676 15 1 -0.000599868 -0.000051481 0.000152932 16 1 0.000450003 -0.000073842 -0.000749989 17 6 0.001705598 -0.000045392 0.001160691 18 1 -0.000595293 0.000039327 0.000172759 19 1 0.000442157 0.000096239 -0.000739451 20 6 0.010932864 -0.003202505 0.008772336 21 1 0.001278866 -0.000341531 0.000897912 22 6 -0.000071309 -0.001042178 -0.000463085 23 1 -0.000554816 0.000125311 -0.000328595 ------------------------------------------------------------------- Cartesian Forces: Max 0.010932864 RMS 0.003572549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001727 at pt 34 Maximum DWI gradient std dev = 0.006344244 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 1.55325 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.077560 0.002958 0.224582 2 6 0 -1.406115 -1.136585 -0.262554 3 8 0 -1.866568 -2.219904 0.051999 4 6 0 -0.281689 -0.681143 -1.131246 5 1 0 0.276600 -1.380703 -1.754350 6 6 0 -0.278577 0.680235 -1.130574 7 1 0 0.284899 1.377556 -1.751457 8 6 0 -1.402307 1.139958 -0.263385 9 8 0 -1.860292 2.224995 0.048878 10 6 0 0.924170 0.708540 1.416898 11 1 0 0.347819 1.220854 2.202783 12 6 0 1.474045 1.385146 0.380127 13 1 0 1.309083 2.466593 0.250968 14 6 0 2.489585 0.767919 -0.511305 15 1 0 2.394038 1.161945 -1.557837 16 1 0 3.492306 1.121905 -0.134806 17 6 0 2.489132 -0.754914 -0.527175 18 1 0 2.381417 -1.127064 -1.580565 19 1 0 3.495852 -1.117037 -0.169760 20 6 0 1.482711 -1.389807 0.362282 21 1 0 1.326271 -2.471119 0.221596 22 6 0 0.929931 -0.729804 1.408169 23 1 0 0.359682 -1.256207 2.189200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409503 0.000000 3 O 2.239513 1.218417 0.000000 4 C 2.351897 1.492108 2.505932 0.000000 5 H 3.372353 2.261986 2.925803 1.090564 0.000000 6 C 2.351912 2.307734 3.511552 1.361382 2.223688 7 H 3.372753 3.375983 4.563220 2.223494 2.758274 8 C 1.409556 2.276546 3.406417 2.307678 3.375713 9 O 2.239537 3.406389 4.444904 3.511455 4.562784 10 C 3.306032 3.413982 4.269304 3.142984 3.852415 11 H 3.358424 3.835582 4.622575 3.889681 4.736251 12 C 3.814254 3.881686 4.925824 3.104255 3.693208 13 H 4.188024 4.540804 5.664592 3.788049 4.459710 14 C 4.688871 4.343442 5.312294 3.188113 3.325514 15 H 4.951309 4.626247 5.672851 3.276960 3.314698 16 H 5.692504 5.395518 6.318236 4.299640 4.384830 17 C 4.689796 3.922836 4.631820 2.836863 2.606313 18 H 4.941455 4.010317 4.680271 2.737309 2.127155 19 H 5.698493 4.902884 5.479146 3.922279 3.597781 20 C 3.825479 2.966456 3.464536 2.417837 2.436169 21 H 4.207985 3.079175 3.207195 2.760386 2.489012 22 C 3.314034 2.900672 3.446738 2.814075 3.294244 23 H 3.374222 3.023813 3.233038 3.430366 3.946389 6 7 8 9 10 6 C 0.000000 7 H 1.090531 0.000000 8 C 1.492022 2.262183 0.000000 9 O 2.505835 2.925953 1.218426 0.000000 10 C 2.817271 3.300715 2.902062 3.453164 0.000000 11 H 3.434517 3.957843 3.025139 3.243973 1.101027 12 C 2.418843 2.440856 2.957638 3.454399 1.354640 13 H 2.760507 2.498932 3.062051 3.184988 2.144365 14 C 2.837940 2.601975 3.917486 4.621504 2.484354 15 H 2.749086 2.128955 4.011025 4.670218 3.348900 16 H 3.925071 3.600886 4.896334 5.468167 3.028857 17 C 3.175525 3.302263 4.336291 5.303695 2.893134 18 H 3.247213 3.270736 4.603359 5.646545 3.804969 19 H 4.289483 4.362910 5.393955 6.317061 3.530405 20 C 3.100941 3.682519 3.887737 4.933628 2.413968 21 H 3.786151 4.448561 4.551947 5.677808 3.420624 22 C 3.145460 3.852307 3.424826 4.285306 1.438382 23 H 3.895906 4.740367 3.855046 4.650594 2.185253 11 12 13 14 15 11 H 0.000000 12 C 2.148825 0.000000 13 H 2.507085 1.101554 0.000000 14 C 3.486916 1.485578 2.204572 0.000000 15 H 4.281675 2.156829 2.480123 1.122325 0.000000 16 H 3.919427 2.099483 2.592965 1.128054 1.798002 17 C 3.992687 2.536426 3.517973 1.522917 2.178453 18 H 4.895095 3.313432 4.173581 2.178527 2.289156 19 H 4.583100 3.263587 4.219168 2.163860 2.886955 20 C 3.389834 2.775024 3.861911 2.536283 3.320966 21 H 4.302689 3.862350 4.937829 3.518780 4.183977 22 C 2.185253 2.413699 3.420501 2.891380 3.810448 23 H 2.477127 3.389881 4.303179 3.990777 4.901668 16 17 18 19 20 16 H 0.000000 17 C 2.163969 0.000000 18 H 2.895194 1.122376 0.000000 19 H 2.239217 1.127991 1.797898 0.000000 20 C 3.254883 1.485633 2.156701 2.100050 0.000000 21 H 4.210528 2.204146 2.483465 2.587233 1.101591 22 C 3.517864 2.485417 3.346216 3.037065 1.354640 23 H 4.568342 3.487770 4.279627 3.926782 2.148644 21 22 23 21 H 0.000000 22 C 2.144113 0.000000 23 H 2.506346 1.101041 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): 1.2365683 0.8379797 0.6408005 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3318201438 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000211 0.000000 0.000068 Rot= 1.000000 0.000001 -0.000025 -0.000001 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) = -0.663305491881E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.46D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=3.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000834431 0.000011374 0.003264192 2 6 -0.003553150 0.000231043 -0.002213154 3 8 0.000274241 -0.000471180 0.001075016 4 6 -0.008662673 0.000573481 -0.009331184 5 1 -0.000113782 -0.000075880 0.000113731 6 6 -0.008648414 -0.000568140 -0.009342904 7 1 -0.000121384 0.000070916 0.000101592 8 6 -0.003511731 -0.000217903 -0.002172887 9 8 0.000295578 0.000477932 0.001105219 10 6 -0.000135304 0.000725918 -0.000372502 11 1 -0.000452508 -0.000093812 -0.000285331 12 6 0.009840614 0.002543171 0.007804718 13 1 0.001288923 0.000302774 0.000921545 14 6 0.001964308 0.000036539 0.001129722 15 1 -0.000558379 -0.000062982 0.000164193 16 1 0.000427106 -0.000043328 -0.000710482 17 6 0.001979744 -0.000029961 0.001201314 18 1 -0.000554583 0.000052686 0.000182867 19 1 0.000419455 0.000064935 -0.000701671 20 6 0.009905018 -0.002578374 0.007780228 21 1 0.001296493 -0.000304711 0.000916829 22 6 -0.000098956 -0.000736958 -0.000354744 23 1 -0.000446183 0.000092461 -0.000276306 ------------------------------------------------------------------- Cartesian Forces: Max 0.009905018 RMS 0.003237338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000718 at pt 34 Maximum DWI gradient std dev = 0.005109530 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 1.81215 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.078433 0.002970 0.228021 2 6 0 -1.411258 -1.136275 -0.265825 3 8 0 -1.866359 -2.220398 0.053191 4 6 0 -0.293820 -0.680194 -1.144065 5 1 0 0.274675 -1.382725 -1.754090 6 6 0 -0.290693 0.679291 -1.143416 7 1 0 0.282833 1.379471 -1.751379 8 6 0 -1.407395 1.139667 -0.266605 9 8 0 -1.860056 2.225496 0.050104 10 6 0 0.924013 0.709544 1.416354 11 1 0 0.340578 1.219610 2.198527 12 6 0 1.487700 1.388422 0.390909 13 1 0 1.331166 2.471715 0.266747 14 6 0 2.492561 0.767921 -0.509645 15 1 0 2.384774 1.160963 -1.555557 16 1 0 3.500215 1.121627 -0.146345 17 6 0 2.492128 -0.754903 -0.525414 18 1 0 2.372208 -1.126232 -1.577971 19 1 0 3.503629 -1.116398 -0.181172 20 6 0 1.496453 -1.393132 0.373035 21 1 0 1.348481 -2.476274 0.237289 22 6 0 0.929823 -0.730825 1.407653 23 1 0 0.352550 -1.254986 2.185085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409570 0.000000 3 O 2.240291 1.218282 0.000000 4 C 2.352483 1.492643 2.505699 0.000000 5 H 3.374320 2.262308 2.924377 1.090352 0.000000 6 C 2.352502 2.306970 3.510382 1.359488 2.223617 7 H 3.374664 3.377247 4.564489 2.223416 2.762210 8 C 1.409620 2.275946 3.406311 2.306919 3.377045 9 O 2.240304 3.406279 4.445899 3.510294 4.564149 10 C 3.305460 3.419104 4.269538 3.157568 3.853693 11 H 3.348839 3.833035 4.615918 3.896747 4.732830 12 C 3.829271 3.899917 4.938355 3.131953 3.708330 13 H 4.209699 4.563126 5.682051 3.816477 4.478467 14 C 4.692898 4.350312 5.314793 3.203661 3.330607 15 H 4.943917 4.620668 5.665139 3.276286 3.310934 16 H 5.702005 5.406937 6.325272 4.317025 4.388705 17 C 4.693833 3.930554 4.634530 2.854788 2.611686 18 H 4.934057 4.004553 4.671546 2.737687 2.120484 19 H 5.707876 4.915657 5.487305 3.941835 3.601548 20 C 3.840566 2.988127 3.477812 2.452540 2.453061 21 H 4.229714 3.108839 3.230257 2.798427 2.512867 22 C 3.313547 2.906129 3.445582 2.830394 3.294057 23 H 3.364852 3.021932 3.224989 3.439683 3.942015 6 7 8 9 10 6 C 0.000000 7 H 1.090323 0.000000 8 C 1.492570 2.262505 0.000000 9 O 2.505622 2.924564 1.218290 0.000000 10 C 2.833522 3.300674 2.907374 3.451926 0.000000 11 H 3.443694 3.953561 3.023025 3.235787 1.101072 12 C 2.453508 2.457881 2.979224 3.467609 1.352832 13 H 2.798530 2.522861 3.091687 3.208030 2.143040 14 C 2.855875 2.607449 3.925165 4.624188 2.484597 15 H 2.749544 2.122321 4.005296 4.661541 3.342134 16 H 3.944717 3.604742 4.909116 5.476279 3.041160 17 C 3.191070 3.307495 4.343116 5.306176 2.893796 18 H 3.246504 3.267125 4.597758 5.638862 3.799122 19 H 4.306657 4.366742 5.405117 6.323833 3.541267 20 C 3.128650 3.697747 3.905963 4.946202 2.416082 21 H 3.814554 4.467346 4.574253 5.695295 3.423420 22 C 3.160069 3.853755 3.429937 4.285580 1.440407 23 H 3.903089 4.737190 3.852603 4.644084 2.185611 11 12 13 14 15 11 H 0.000000 12 C 2.147527 0.000000 13 H 2.506154 1.101564 0.000000 14 C 3.488446 1.485182 2.203302 0.000000 15 H 4.274965 2.155275 2.479708 1.122511 0.000000 16 H 3.935903 2.100009 2.588080 1.128034 1.797675 17 C 3.993460 2.538181 3.519434 1.522906 2.177903 18 H 4.887989 3.313960 4.175162 2.177986 2.287340 19 H 4.596172 3.265788 4.218387 2.163519 2.885680 20 C 3.390412 2.781626 3.869841 2.538013 3.321443 21 H 4.303706 3.870253 4.948108 3.520175 4.185415 22 C 2.185610 2.415824 3.423304 2.892131 3.804781 23 H 2.474661 3.390462 4.304185 3.991662 4.894808 16 17 18 19 20 16 H 0.000000 17 C 2.163630 0.000000 18 H 2.893929 1.122561 0.000000 19 H 2.238299 1.127970 1.797570 0.000000 20 C 3.257120 1.485233 2.155135 2.100591 0.000000 21 H 4.209754 2.202900 2.483103 2.582448 1.101598 22 C 3.528938 2.485584 3.339278 3.049182 1.352833 23 H 4.581664 3.489224 4.272726 3.943054 2.147353 21 22 23 21 H 0.000000 22 C 2.142806 0.000000 23 H 2.505460 1.101085 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): 1.2331744 0.8340312 0.6388672 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8757174131 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000232 0.000000 0.000064 Rot= 1.000000 0.000001 -0.000032 -0.000001 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) = -0.683491192585E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.65D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.53D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.08D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.08D-09 Max=3.84D-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 8 -0.000731273 0.000010307 0.002960866 2 6 -0.003470154 0.000187779 -0.002235242 3 8 0.000128925 -0.000393794 0.001072175 4 6 -0.007844025 0.000399503 -0.008236088 5 1 -0.000198368 -0.000053004 -0.000016466 6 6 -0.007836983 -0.000400464 -0.008251828 7 1 -0.000205001 0.000048730 -0.000027759 8 6 -0.003435550 -0.000176088 -0.002206774 9 8 0.000155587 0.000400752 0.001104358 10 6 -0.000102748 0.000510092 -0.000310609 11 1 -0.000353854 -0.000066033 -0.000236508 12 6 0.008837632 0.001986874 0.006861836 13 1 0.001250628 0.000251366 0.000897266 14 6 0.002139128 0.000027235 0.001134067 15 1 -0.000498031 -0.000067078 0.000171451 16 1 0.000393235 -0.000019975 -0.000646949 17 6 0.002150828 -0.000015007 0.001198153 18 1 -0.000494641 0.000058424 0.000188496 19 1 0.000386056 0.000040079 -0.000639301 20 6 0.008891526 -0.002018075 0.006844552 21 1 0.001257391 -0.000253109 0.000892678 22 6 -0.000071831 -0.000523489 -0.000289776 23 1 -0.000348476 0.000064973 -0.000228598 ------------------------------------------------------------------- Cartesian Forces: Max 0.008891526 RMS 0.002908738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000148 at pt 34 Maximum DWI gradient std dev = 0.004396209 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25892 NET REACTION COORDINATE UP TO THIS POINT = 2.07107 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.079310 0.002982 0.231423 2 6 0 -1.416754 -1.135997 -0.269396 3 8 0 -1.866319 -2.220855 0.054487 4 6 0 -0.305993 -0.679439 -1.156621 5 1 0 0.270996 -1.384264 -1.755639 6 6 0 -0.302858 0.678533 -1.156002 7 1 0 0.279018 1.380909 -1.753120 8 6 0 -1.412840 1.139407 -0.270138 9 8 0 -1.859980 2.225961 0.051441 10 6 0 0.923915 0.710328 1.415866 11 1 0 0.334341 1.218660 2.194610 12 6 0 1.501302 1.391233 0.401395 13 1 0 1.354549 2.476617 0.283478 14 6 0 2.496079 0.767908 -0.507810 15 1 0 2.375725 1.159877 -1.552967 16 1 0 3.508336 1.121685 -0.157811 17 6 0 2.495663 -0.754867 -0.523479 18 1 0 2.363214 -1.125283 -1.575067 19 1 0 3.511615 -1.116088 -0.192517 20 6 0 1.510134 -1.395991 0.383498 21 1 0 1.371989 -2.481208 0.253927 22 6 0 0.929772 -0.731632 1.407199 23 1 0 0.346415 -1.254055 2.181304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409635 0.000000 3 O 2.241009 1.218165 0.000000 4 C 2.353087 1.493119 2.505466 0.000000 5 H 3.375916 2.262533 2.923107 1.090191 0.000000 6 C 2.353104 2.306372 3.509436 1.357975 2.223511 7 H 3.376212 3.378150 4.565371 2.223304 2.765186 8 C 1.409683 2.275407 3.406226 2.306331 3.378007 9 O 2.241012 3.406192 4.446821 3.509364 4.565120 10 C 3.304936 3.424581 4.269730 3.172036 3.856431 11 H 3.340313 3.831719 4.610129 3.904300 4.731141 12 C 3.844074 3.918150 4.950594 3.159337 3.724222 13 H 4.232371 4.586586 5.700234 3.846034 4.498721 14 C 4.697421 4.357977 5.317837 3.219841 3.337651 15 H 4.936576 4.615354 5.657578 3.275940 3.308113 16 H 5.711811 5.419050 6.332816 4.334833 4.394679 17 C 4.698360 3.939141 4.637893 2.873297 2.619828 18 H 4.926703 3.999131 4.663118 2.738346 2.115905 19 H 5.717559 4.929009 5.495788 3.961601 3.607891 20 C 3.855433 3.010074 3.491287 2.486710 2.472146 21 H 4.252431 3.140151 3.254873 2.837541 2.540439 22 C 3.313107 2.912158 3.444667 2.846578 3.295976 23 H 3.356534 3.021364 3.217801 3.449285 3.939818 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 C 1.493058 2.262730 0.000000 9 O 2.505410 2.923331 1.218174 0.000000 10 C 2.849647 3.302732 2.913270 3.450923 0.000000 11 H 3.453168 3.951451 3.022236 3.228448 1.101110 12 C 2.487654 2.477099 3.001099 3.481013 1.351353 13 H 2.837642 2.550505 3.122990 3.232625 2.141851 14 C 2.874402 2.615707 3.933719 4.627518 2.485064 15 H 2.750287 2.117804 3.999912 4.653155 3.335238 16 H 3.964590 3.611191 4.922490 5.484708 3.053671 17 C 3.207248 3.314675 4.350730 5.309189 2.894520 18 H 3.246121 3.264440 4.592411 5.631316 3.792984 19 H 4.324254 4.372660 5.416968 6.331100 3.552306 20 C 3.156049 3.713752 3.924189 4.958474 2.417854 21 H 3.844083 4.487624 4.597692 5.713498 3.425898 22 C 3.174577 3.856673 3.435415 4.285808 1.441998 23 H 3.910763 4.735744 3.851390 4.638428 2.185910 11 12 13 14 15 11 H 0.000000 12 C 2.146439 0.000000 13 H 2.505136 1.101590 0.000000 14 C 3.489895 1.484847 2.202025 0.000000 15 H 4.267908 2.153526 2.479745 1.122710 0.000000 16 H 3.951903 2.100847 2.582514 1.127973 1.797423 17 C 3.994263 2.539663 3.520768 1.522856 2.177263 18 H 4.880662 3.313932 4.176755 2.177352 2.285301 19 H 4.609175 3.268141 4.217468 2.163369 2.884630 20 C 3.391020 2.787295 3.877022 2.539483 3.321386 21 H 4.304880 3.877404 4.957944 3.521446 4.186867 22 C 2.185908 2.417611 3.425791 2.892957 3.798838 23 H 2.472781 3.391074 4.305345 3.992584 4.887734 16 17 18 19 20 16 H 0.000000 17 C 2.163485 0.000000 18 H 2.892885 1.122759 0.000000 19 H 2.238045 1.127907 1.797319 0.000000 20 C 3.259527 1.484895 2.153370 2.101443 0.000000 21 H 4.208841 2.201649 2.483199 2.576987 1.101621 22 C 3.540203 2.485975 3.332210 3.061504 1.351354 23 H 4.594926 3.490603 4.265487 3.958857 2.146275 21 22 23 21 H 0.000000 22 C 2.141637 0.000000 23 H 2.504493 1.101122 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): 1.2298884 0.8299090 0.6368592 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4079344690 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000252 0.000001 0.000062 Rot= 1.000000 0.000001 -0.000037 -0.000001 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) = -0.701675611970E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.38D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.23D-07 Max=8.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.02D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.91D-09 Max=3.63D-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 8 -0.000676072 0.000008942 0.002584304 2 6 -0.003299347 0.000142793 -0.002140350 3 8 -0.000034251 -0.000313403 0.001030521 4 6 -0.007098082 0.000285384 -0.007246848 5 1 -0.000250275 -0.000034399 -0.000105528 6 6 -0.007096446 -0.000290344 -0.007266276 7 1 -0.000256153 0.000030739 -0.000116021 8 6 -0.003271294 -0.000132962 -0.002122177 9 8 -0.000002692 0.000319832 0.001063319 10 6 -0.000023757 0.000362662 -0.000268813 11 1 -0.000271256 -0.000045039 -0.000195355 12 6 0.007911395 0.001529983 0.006017123 13 1 0.001175040 0.000196781 0.000844487 14 6 0.002230544 0.000020391 0.001114216 15 1 -0.000429428 -0.000065347 0.000175039 16 1 0.000356554 -0.000005071 -0.000572335 17 6 0.002239489 -0.000004358 0.001170852 18 1 -0.000426233 0.000058074 0.000190210 19 1 0.000350031 0.000023291 -0.000565477 20 6 0.007956038 -0.001556930 0.006004670 21 1 0.001180822 -0.000198323 0.000840182 22 6 0.000002097 -0.000376900 -0.000247228 23 1 -0.000266726 0.000044203 -0.000188515 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956038 RMS 0.002605395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000177 at pt 15 Maximum DWI gradient std dev = 0.004138983 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 2.33001 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.080245 0.002994 0.234681 2 6 0 -1.422514 -1.135758 -0.273134 3 8 0 -1.866500 -2.221261 0.055857 4 6 0 -0.318256 -0.678823 -1.168944 5 1 0 0.265836 -1.385382 -1.758750 6 6 0 -0.315121 0.677907 -1.168366 7 1 0 0.273721 1.381932 -1.756434 8 6 0 -1.418555 1.139184 -0.273850 9 8 0 -1.860115 2.226375 0.052855 10 6 0 0.923969 0.710948 1.415417 11 1 0 0.329042 1.217950 2.190996 12 6 0 1.514868 1.393626 0.411617 13 1 0 1.378715 2.481169 0.300772 14 6 0 2.500105 0.767885 -0.505807 15 1 0 2.367116 1.158760 -1.550058 16 1 0 3.516603 1.121983 -0.168961 17 6 0 2.499704 -0.754813 -0.521378 18 1 0 2.354664 -1.124291 -1.571849 19 1 0 3.519744 -1.116018 -0.203546 20 6 0 1.523774 -1.398429 0.393700 21 1 0 1.396276 -2.485791 0.271122 22 6 0 0.929868 -0.732278 1.406788 23 1 0 0.341212 -1.253362 2.177820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409696 0.000000 3 O 2.241645 1.218062 0.000000 4 C 2.353645 1.493537 2.505257 0.000000 5 H 3.377196 2.262718 2.922046 1.090074 0.000000 6 C 2.353659 2.305892 3.508657 1.356734 2.223337 7 H 3.377450 3.378780 4.565955 2.223127 2.767326 8 C 1.409740 2.274946 3.406164 2.305862 3.378688 9 O 2.241639 3.406127 4.447641 3.508604 4.565783 10 C 3.304639 3.430381 4.270008 3.186458 3.860451 11 H 3.332859 3.831426 4.605149 3.912281 4.730944 12 C 3.858757 3.936354 4.962623 3.186466 3.740784 13 H 4.255600 4.610685 5.718764 3.876252 4.519995 14 C 4.702445 4.366341 5.321438 3.236646 3.346399 15 H 4.929515 4.610493 5.650400 3.276154 3.306296 16 H 5.721868 5.431678 6.340790 4.353046 4.402477 17 C 4.703385 3.948486 4.641919 2.892407 2.630376 18 H 4.919628 3.994229 4.655212 2.739576 2.113363 19 H 5.727487 4.942788 5.504587 3.981630 3.616509 20 C 3.870172 3.032207 3.505018 2.520469 2.493115 21 H 4.275695 3.172440 3.280552 2.877245 2.570831 22 C 3.312890 2.918671 3.444091 2.862703 3.299715 23 H 3.349280 3.021876 3.211471 3.459165 3.939505 6 7 8 9 10 6 C 0.000000 7 H 1.090051 0.000000 8 C 1.493486 2.262914 0.000000 9 O 2.505223 2.922305 1.218071 0.000000 10 C 2.865724 3.306611 2.919663 3.450250 0.000000 11 H 3.462933 3.951221 3.022543 3.221952 1.101141 12 C 2.521401 2.498205 3.023174 3.494667 1.350121 13 H 2.877361 2.580974 3.155287 3.258283 2.140774 14 C 2.893541 2.626387 3.943040 4.631503 2.485668 15 H 2.751601 2.115348 3.995046 4.645279 3.328251 16 H 3.984737 3.619934 4.936302 5.493449 3.066097 17 C 3.224054 3.323558 4.359042 5.312744 2.895267 18 H 3.246301 3.262751 4.587516 5.624143 3.786654 19 H 4.342262 4.380397 5.429335 6.338787 3.563270 20 C 3.183199 3.730431 3.942386 4.970522 2.419327 21 H 3.874272 4.508923 4.621765 5.732035 3.428064 22 C 3.189049 3.860878 3.441222 4.286114 1.443263 23 H 3.918869 4.735788 3.851201 4.633561 2.186179 11 12 13 14 15 11 H 0.000000 12 C 2.145515 0.000000 13 H 2.504093 1.101624 0.000000 14 C 3.491249 1.484557 2.200779 0.000000 15 H 4.260602 2.151664 2.480176 1.122912 0.000000 16 H 3.967259 2.101857 2.576548 1.127882 1.797249 17 C 3.995064 2.540899 3.521949 1.522777 2.176586 18 H 4.873216 3.313503 4.178340 2.176678 2.283189 19 H 4.621884 3.270514 4.216408 2.163357 2.883793 20 C 3.391622 2.792127 3.883421 2.540718 3.320940 21 H 4.306112 3.883771 4.967079 3.522564 4.188315 22 C 2.186176 2.419102 3.427970 2.893812 3.792709 23 H 2.471378 3.391679 4.306559 3.993509 4.880543 16 17 18 19 20 16 H 0.000000 17 C 2.163479 0.000000 18 H 2.892048 1.122961 0.000000 19 H 2.238270 1.127815 1.797146 0.000000 20 C 3.261967 1.484604 2.151491 2.102464 0.000000 21 H 4.207789 2.200431 2.483693 2.571129 1.101652 22 C 3.551403 2.486507 3.325056 3.073742 1.350122 23 H 4.607901 3.491892 4.258012 3.974020 2.145363 21 22 23 21 H 0.000000 22 C 2.140579 0.000000 23 H 2.503505 1.101152 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): 1.2267231 0.8256169 0.6347725 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.9303111058 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000268 0.000001 0.000062 Rot= 1.000000 0.000001 -0.000040 -0.000001 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) = -0.718007530983E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.59D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.38D-06 Max=5.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.06D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.93D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.59D-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 8 -0.000665192 0.000007557 0.002184635 2 6 -0.003079996 0.000102427 -0.001976387 3 8 -0.000200477 -0.000236780 0.000963934 4 6 -0.006435739 0.000208000 -0.006384385 5 1 -0.000280943 -0.000020234 -0.000165540 6 6 -0.006438131 -0.000215290 -0.006406846 7 1 -0.000286240 0.000017112 -0.000175298 8 6 -0.003057785 -0.000094579 -0.001966734 9 8 -0.000164756 0.000242212 0.000996137 10 6 0.000090680 0.000262358 -0.000233232 11 1 -0.000204426 -0.000030462 -0.000162022 12 6 0.007081592 0.001174051 0.005279055 13 1 0.001079245 0.000146613 0.000776314 14 6 0.002261123 0.000017100 0.001084925 15 1 -0.000360718 -0.000060183 0.000175524 16 1 0.000321599 0.000003015 -0.000496114 17 6 0.002268252 0.000001064 0.001134336 18 1 -0.000357607 0.000054027 0.000188773 19 1 0.000315834 0.000013207 -0.000489865 20 6 0.007118351 -0.001196786 0.005269315 21 1 0.001084046 -0.000147968 0.000772357 22 6 0.000111961 -0.000276251 -0.000212682 23 1 -0.000200672 0.000029791 -0.000156199 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118351 RMS 0.002334132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 68 Maximum DWI gradient std dev = 0.004191298 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 2.58895 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.081298 0.003004 0.237714 2 6 0 -1.428464 -1.135562 -0.276934 3 8 0 -1.866949 -2.221605 0.057272 4 6 0 -0.330648 -0.678310 -1.181071 5 1 0 0.259365 -1.386142 -1.763256 6 6 0 -0.327520 0.677379 -1.180542 7 1 0 0.267114 1.382602 -1.761151 8 6 0 -1.424465 1.139002 -0.277638 9 8 0 -1.860507 2.226728 0.054317 10 6 0 0.924274 0.711443 1.415012 11 1 0 0.324616 1.217419 2.187647 12 6 0 1.528413 1.395664 0.421598 13 1 0 1.403233 2.485304 0.318309 14 6 0 2.504609 0.767856 -0.503632 15 1 0 2.359106 1.157663 -1.546829 16 1 0 3.524983 1.122434 -0.179622 17 6 0 2.504222 -0.754747 -0.519109 18 1 0 2.346718 -1.123308 -1.568320 19 1 0 3.527989 -1.116105 -0.214086 20 6 0 1.537385 -1.400509 0.403663 21 1 0 1.420907 -2.489954 0.288554 22 6 0 0.930212 -0.732801 1.406422 23 1 0 0.336873 -1.252847 2.174595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409748 0.000000 3 O 2.242185 1.217970 0.000000 4 C 2.354128 1.493902 2.505090 0.000000 5 H 3.378212 2.262899 2.921222 1.089991 0.000000 6 C 2.354138 2.305503 3.508010 1.355693 2.223086 7 H 3.378430 3.379207 4.566311 2.222875 2.768755 8 C 1.409790 2.274568 3.406117 2.305483 3.379157 9 O 2.242171 3.406080 4.448338 3.507977 4.566208 10 C 3.304752 3.436494 4.270498 3.200920 3.865664 11 H 3.326480 3.831967 4.600907 3.920641 4.732064 12 C 3.873413 3.954513 4.974520 3.213413 3.757993 13 H 4.279050 4.635030 5.737354 3.906781 4.541964 14 C 4.707987 4.375324 5.325600 3.254075 3.356706 15 H 4.922908 4.606214 5.643769 3.277095 3.305555 16 H 5.732162 5.444691 6.349145 4.371666 4.411928 17 C 4.708924 3.958496 4.646614 2.912134 2.643094 18 H 4.913010 3.989966 4.647988 2.741582 2.112847 19 H 5.737650 4.956890 5.513721 4.001975 3.627223 20 C 3.884876 3.054451 3.519045 2.553918 2.515766 21 H 4.299170 3.205163 3.306886 2.917155 2.603364 22 C 3.313077 2.925621 3.443959 2.878863 3.305109 23 H 3.343086 3.023270 3.205991 3.469318 3.940869 6 7 8 9 10 6 C 0.000000 7 H 1.089971 0.000000 8 C 1.493861 2.263094 0.000000 9 O 2.505076 2.921514 1.217979 0.000000 10 C 2.881848 3.312149 2.926508 3.450012 0.000000 11 H 3.472985 3.952671 3.023750 3.216296 1.101167 12 C 2.554853 2.521000 3.045373 3.508609 1.349079 13 H 2.917302 2.613594 3.188034 3.284594 2.139800 14 C 2.913306 2.639252 3.953030 4.636147 2.486330 15 H 2.753688 2.114938 3.990815 4.638071 3.321198 16 H 4.005208 3.630789 4.950446 5.502517 3.078223 17 C 3.241488 3.334004 4.367972 5.316848 2.895993 18 H 3.247214 3.262134 4.583201 5.617511 3.780202 19 H 4.360685 4.389790 5.442091 6.346847 3.573965 20 C 3.210171 3.747762 3.960536 4.982425 2.420552 21 H 3.904771 4.530918 4.646077 5.750619 3.429941 22 C 3.203573 3.866283 3.447348 4.286620 1.444281 23 H 3.927357 4.737146 3.851843 4.629416 2.186422 11 12 13 14 15 11 H 0.000000 12 C 2.144721 0.000000 13 H 2.503073 1.101659 0.000000 14 C 3.492487 1.484303 2.199601 0.000000 15 H 4.253121 2.149744 2.480940 1.123112 0.000000 16 H 3.981876 2.102953 2.570441 1.127772 1.797155 17 C 3.995830 2.541929 3.522978 1.522682 2.175909 18 H 4.865716 3.312796 4.179906 2.176004 2.281106 19 H 4.634141 3.272825 4.215232 2.163436 2.883143 20 C 3.392191 2.796245 3.889065 2.541754 3.320224 21 H 4.307322 3.889381 4.975378 3.523534 4.189744 22 C 2.186417 2.420348 3.429860 2.894651 3.786460 23 H 2.470331 3.392252 4.307748 3.994399 4.873293 16 17 18 19 20 16 H 0.000000 17 C 2.163565 0.000000 18 H 2.891392 1.123160 0.000000 19 H 2.238807 1.127704 1.797055 0.000000 20 C 3.264354 1.484348 2.149553 2.103569 0.000000 21 H 4.206622 2.199280 2.484518 2.565132 1.101684 22 C 3.562340 2.487098 3.317842 3.085678 1.349080 23 H 4.620427 3.493071 4.250373 3.988448 2.144582 21 22 23 21 H 0.000000 22 C 2.139625 0.000000 23 H 2.502541 1.101177 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): 1.2236790 0.8211559 0.6326017 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.4434396646 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000281 0.000001 0.000060 Rot= 1.000000 0.000001 -0.000041 -0.000001 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) = -0.732673134513E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.38D-06 Max=5.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.89D-07 Max=7.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.84D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000686669 0.000006296 0.001798533 2 6 -0.002844026 0.000069673 -0.001784711 3 8 -0.000357097 -0.000167634 0.000883755 4 6 -0.005854499 0.000153723 -0.005645529 5 1 -0.000298650 -0.000010107 -0.000206217 6 6 -0.005859906 -0.000162247 -0.005670198 7 1 -0.000303508 0.000007456 -0.000215293 8 6 -0.002826725 -0.000063701 -0.001781700 9 8 -0.000318179 0.000171871 0.000914353 10 6 0.000228012 0.000193713 -0.000195127 11 1 -0.000150663 -0.000020996 -0.000135011 12 6 0.006348497 0.000904765 0.004642151 13 1 0.000976329 0.000104504 0.000702561 14 6 0.002249968 0.000016638 0.001054279 15 1 -0.000297029 -0.000053726 0.000173562 16 1 0.000290290 0.000006728 -0.000424219 17 6 0.002256023 0.000002313 0.001096832 18 1 -0.000293972 0.000048473 0.000184979 19 1 0.000285299 0.000007553 -0.000418491 20 6 0.006378639 -0.000923572 0.004633521 21 1 0.000980232 -0.000105701 0.000698947 22 6 0.000245255 -0.000206472 -0.000176823 23 1 -0.000147621 0.000020450 -0.000130155 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378639 RMS 0.002096193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 68 Maximum DWI gradient std dev = 0.004390535 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 2.84790 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.082523 0.003014 0.240463 2 6 0 -1.434551 -1.135407 -0.280725 3 8 0 -1.867696 -2.221881 0.058704 4 6 0 -0.343190 -0.677878 -1.193032 5 1 0 0.251689 -1.386600 -1.769049 6 6 0 -0.340077 0.676928 -1.192561 7 1 0 0.259298 1.382977 -1.767166 8 6 0 -1.430518 1.138857 -0.281428 9 8 0 -1.861187 2.227010 0.055799 10 6 0 0.924925 0.711842 1.414672 11 1 0 0.321020 1.217011 2.184552 12 6 0 1.541932 1.397408 0.431353 13 1 0 1.427762 2.488998 0.335837 14 6 0 2.509561 0.767828 -0.501281 15 1 0 2.351790 1.156611 -1.543285 16 1 0 3.533460 1.122976 -0.189683 17 6 0 2.509187 -0.754678 -0.516667 18 1 0 2.339471 -1.122363 -1.564489 19 1 0 3.536335 -1.116292 -0.224024 20 6 0 1.550965 -1.402290 0.413399 21 1 0 1.445539 -2.493675 0.305975 22 6 0 0.930898 -0.733228 1.406119 23 1 0 0.333354 -1.252453 2.171612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409789 0.000000 3 O 2.242620 1.217888 0.000000 4 C 2.354527 1.494224 2.504976 0.000000 5 H 3.379010 2.263098 2.920645 1.089938 0.000000 6 C 2.354535 2.305185 3.507475 1.354809 2.222763 7 H 3.379200 3.379480 4.566497 2.222553 2.769588 8 C 1.409830 2.274268 3.406079 2.305174 3.379463 9 O 2.242599 3.406041 4.448897 3.507459 4.566453 10 C 3.305441 3.442939 4.271313 3.215518 3.872051 11 H 3.321187 3.833209 4.597356 3.929357 4.734401 12 C 3.888116 3.972614 4.986349 3.240234 3.775870 13 H 4.302477 4.659324 5.755800 3.937361 4.564423 14 C 4.714059 4.384856 5.330320 3.272120 3.368498 15 H 4.916876 4.602584 5.637786 3.278863 3.305951 16 H 5.742699 5.457996 6.357849 4.390694 4.422938 17 C 4.714991 3.969093 4.651972 2.932477 2.657834 18 H 4.906970 3.986410 4.641546 2.744489 2.114356 19 H 5.748056 4.971246 5.523206 4.022673 3.639926 20 C 3.899618 3.076742 3.533381 2.587125 2.539969 21 H 4.322610 3.237905 3.333547 2.956973 2.637539 22 C 3.313836 2.933009 3.444378 2.895159 3.312085 23 H 3.337962 3.025417 3.201373 3.479752 3.943788 6 7 8 9 10 6 C 0.000000 7 H 1.089920 0.000000 8 C 1.494190 2.263292 0.000000 9 O 2.504981 2.920967 1.217897 0.000000 10 C 2.898122 3.319272 2.933804 3.450317 0.000000 11 H 3.483335 3.955682 3.025731 3.211496 1.101187 12 C 2.588077 2.545357 3.067632 3.522854 1.348189 13 H 2.957170 2.647870 3.220817 3.311230 2.138928 14 C 2.933694 2.654158 3.963612 4.641442 2.486981 15 H 2.756673 2.116574 3.987286 4.631630 3.314102 16 H 4.026041 3.643650 4.964851 5.511929 3.089893 17 C 3.259545 3.345940 4.377452 5.321499 2.896659 18 H 3.248963 3.262657 4.579540 5.611521 3.773679 19 H 4.379528 4.400750 5.455146 6.355251 3.584252 20 C 3.237019 3.765764 3.978625 4.994244 2.421576 21 H 3.935321 4.553405 4.670335 5.769045 3.431557 22 C 3.218237 3.872867 3.453810 4.287436 1.445108 23 H 3.936201 4.739720 3.853182 4.625942 2.186635 11 12 13 14 15 11 H 0.000000 12 C 2.144033 0.000000 13 H 2.502114 1.101693 0.000000 14 C 3.493590 1.484076 2.198518 0.000000 15 H 4.245520 2.147800 2.481972 1.123307 0.000000 16 H 3.995698 2.104086 2.564401 1.127649 1.797141 17 C 3.996526 2.542793 3.523873 1.522583 2.175258 18 H 4.858202 3.311903 4.181434 2.175354 2.279107 19 H 4.645836 3.275034 4.213982 2.163572 2.882653 20 C 3.392711 2.799770 3.894011 2.542628 3.319324 21 H 4.308455 3.894295 4.982794 3.524372 4.191138 22 C 2.186628 2.421392 3.431489 2.895430 3.780133 23 H 2.469529 3.392775 4.308858 3.995217 4.866018 16 17 18 19 20 16 H 0.000000 17 C 2.163709 0.000000 18 H 2.890891 1.123356 0.000000 19 H 2.239534 1.127580 1.797044 0.000000 20 C 3.266644 1.484121 2.147590 2.104708 0.000000 21 H 4.205384 2.198226 2.485608 2.559201 1.101714 22 C 3.572870 2.487682 3.310592 3.097161 1.348191 23 H 4.632391 3.494119 4.242626 4.002086 2.143907 21 22 23 21 H 0.000000 22 C 2.138771 0.000000 23 H 2.501636 1.101196 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): 1.2207494 0.8165267 0.6303424 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9473003898 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000289 0.000001 0.000057 Rot= 1.000000 0.000001 -0.000041 -0.000001 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) = -0.745870074304E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=3.44D-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 8 -0.000726316 0.000005216 0.001448732 2 6 -0.002613776 0.000044973 -0.001594416 3 8 -0.000495125 -0.000107947 0.000797844 4 6 -0.005347355 0.000114580 -0.005018091 5 1 -0.000308535 -0.000003315 -0.000233918 6 6 -0.005355028 -0.000123645 -0.005044125 7 1 -0.000313071 0.000001068 -0.000242352 8 6 -0.002600481 -0.000040656 -0.001596322 9 8 -0.000454068 0.000111020 0.000826101 10 6 0.000376022 0.000146073 -0.000149329 11 1 -0.000106839 -0.000015130 -0.000112374 12 6 0.005705377 0.000703183 0.004096118 13 1 0.000875020 0.000071263 0.000629671 14 6 0.002211107 0.000017695 0.001024825 15 1 -0.000240861 -0.000047350 0.000169753 16 1 0.000263049 0.000008095 -0.000359705 17 6 0.002216565 0.000001106 0.001061049 18 1 -0.000237863 0.000042837 0.000179504 19 1 0.000258790 0.000004404 -0.000354473 20 6 0.005729958 -0.000718516 0.004087546 21 1 0.000878135 -0.000072325 0.000626359 22 6 0.000389745 -0.000157299 -0.000133969 23 1 -0.000104449 0.000014670 -0.000108426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729958 RMS 0.001890219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 68 Maximum DWI gradient std dev = 0.004619042 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 3.10685 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.083958 0.003023 0.242899 2 6 0 -1.440742 -1.135287 -0.284469 3 8 0 -1.868757 -2.222084 0.060127 4 6 0 -0.355891 -0.677510 -1.204849 5 1 0 0.242875 -1.386812 -1.776050 6 6 0 -0.352798 0.676539 -1.204445 7 1 0 0.250339 1.383111 -1.774397 8 6 0 -1.436679 1.138744 -0.285181 9 8 0 -1.862170 2.227219 0.057273 10 6 0 0.926008 0.712167 1.414431 11 1 0 0.318244 1.216682 2.181723 12 6 0 1.555411 1.398909 0.440887 13 1 0 1.452038 2.492257 0.353166 14 6 0 2.514925 0.767804 -0.498748 15 1 0 2.345215 1.155614 -1.539442 16 1 0 3.542020 1.123570 -0.199080 17 6 0 2.514566 -0.754610 -0.514049 18 1 0 2.332973 -1.121465 -1.560374 19 1 0 3.544770 -1.116542 -0.233298 20 6 0 1.564498 -1.403825 0.422912 21 1 0 1.469908 -2.496958 0.323191 22 6 0 0.932011 -0.733580 1.405913 23 1 0 0.330646 -1.252138 2.168883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409820 0.000000 3 O 2.242949 1.217815 0.000000 4 C 2.354849 1.494510 2.504923 0.000000 5 H 3.379637 2.263326 2.920311 1.089908 0.000000 6 C 2.354855 2.304927 3.507034 1.354052 2.222380 7 H 3.379803 3.379640 4.566561 2.222174 2.769933 8 C 1.409859 2.274035 3.406039 2.304924 3.379649 9 O 2.242922 3.406000 4.449309 3.507033 4.566564 10 C 3.306851 3.449761 4.272549 3.230340 3.879633 11 H 3.317013 3.835087 4.594481 3.938438 4.737913 12 C 3.902909 3.990641 4.998149 3.266961 3.794442 13 H 4.325704 4.683357 5.773956 3.967801 4.587244 14 C 4.720663 4.394880 5.335583 3.290760 3.381728 15 H 4.911494 4.599636 5.632497 3.281504 3.307528 16 H 5.753486 5.471530 6.366875 4.410122 4.435449 17 C 4.721589 3.980211 4.657970 2.953417 2.674491 18 H 4.901586 3.983597 4.635938 2.748360 2.117884 19 H 5.758713 4.985810 5.533046 4.043738 3.654537 20 C 3.914441 3.099026 3.548013 2.620121 2.565620 21 H 4.345839 3.270364 3.360275 2.996472 2.672985 22 C 3.315305 2.940869 3.445444 2.911686 3.320618 23 H 3.333939 3.028267 3.197658 3.490501 3.948206 6 7 8 9 10 6 C 0.000000 7 H 1.089892 0.000000 8 C 1.494483 2.263518 0.000000 9 O 2.504945 2.920656 1.217824 0.000000 10 C 2.914641 3.327961 2.941588 3.451261 0.000000 11 H 3.494022 3.960202 3.028439 3.207597 1.101203 12 C 2.621106 2.571175 3.089897 3.537389 1.347424 13 H 2.996735 2.683433 3.253333 3.337930 2.138157 14 C 2.954687 2.670999 3.974718 4.647367 2.487571 15 H 2.760618 2.120251 3.984492 4.626006 3.306987 16 H 4.047247 3.658436 4.979467 5.521688 3.100999 17 C 3.278202 3.359323 4.387426 5.326681 2.897238 18 H 3.251595 3.264363 4.576564 5.606219 3.767124 19 H 4.398785 4.413222 5.468441 6.363975 3.594038 20 C 3.263775 3.784467 3.996638 5.006019 2.422437 21 H 3.965730 4.576260 4.694326 5.787168 3.432945 22 C 3.233131 3.880647 3.460648 4.288661 1.445784 23 H 3.945406 4.743463 3.855150 4.623123 2.186812 11 12 13 14 15 11 H 0.000000 12 C 2.143432 0.000000 13 H 2.501240 1.101723 0.000000 14 C 3.494542 1.483871 2.197550 0.000000 15 H 4.237854 2.145853 2.483213 1.123496 0.000000 16 H 4.008694 2.105229 2.558575 1.127517 1.797204 17 C 3.997125 2.543526 3.524652 1.522491 2.174641 18 H 4.850706 3.310880 4.182902 2.174740 2.277207 19 H 4.656902 3.277128 4.212707 2.163748 2.882297 20 C 3.393173 2.802806 3.898329 2.543372 3.318294 21 H 4.309477 3.898581 4.989337 3.525098 4.192475 22 C 2.186804 2.422273 3.432889 2.896119 3.773766 23 H 2.468884 3.393238 4.309854 3.995935 4.858748 16 17 18 19 20 16 H 0.000000 17 C 2.163891 0.000000 18 H 2.890518 1.123545 0.000000 19 H 2.240375 1.127447 1.797111 0.000000 20 C 3.268821 1.483916 2.145624 2.105854 0.000000 21 H 4.204121 2.197284 2.486902 2.553484 1.101740 22 C 3.582898 2.488208 3.303332 3.108084 1.347427 23 H 4.643723 3.495020 4.234825 4.014905 2.143319 21 22 23 21 H 0.000000 22 C 2.138018 0.000000 23 H 2.500815 1.101211 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): 1.2179222 0.8117333 0.6279933 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4417036614 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000294 0.000001 0.000053 Rot= 1.000000 0.000001 -0.000041 -0.000001 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) = -0.757791729346E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.55D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.35D-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 8 -0.000771649 0.000004326 0.001146128 2 6 -0.002402249 0.000027350 -0.001422189 3 8 -0.000609590 -0.000058627 0.000710912 4 6 -0.004906437 0.000085768 -0.004487840 5 1 -0.000313562 0.000000942 -0.000252419 6 6 -0.004915740 -0.000094933 -0.004514420 7 1 -0.000317857 -0.000002848 -0.000260234 8 6 -0.002392128 -0.000024418 -0.001427517 9 8 -0.000567475 0.000060714 0.000736337 10 6 0.000524565 0.000112308 -0.000093413 11 1 -0.000070372 -0.000011553 -0.000092456 12 6 0.005143494 0.000551589 0.003629829 13 1 0.000780355 0.000046127 0.000561359 14 6 0.002154000 0.000019128 0.000996046 15 1 -0.000192877 -0.000041665 0.000164576 16 1 0.000239601 0.000008374 -0.000303660 17 6 0.002159069 -0.000001034 0.001026575 18 1 -0.000189966 0.000037769 0.000172859 19 1 0.000235992 0.000002536 -0.000298912 20 6 0.005163388 -0.000563976 0.003620741 21 1 0.000782791 -0.000047084 0.000558296 22 6 0.000535215 -0.000121944 -0.000081252 23 1 -0.000068567 0.000011150 -0.000089347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163388 RMS 0.001713548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000346 at pt 68 Maximum DWI gradient std dev = 0.004808922 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 3.36579 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.085627 0.003031 0.245012 2 6 0 -1.447016 -1.135196 -0.288152 3 8 0 -1.870133 -2.222217 0.061517 4 6 0 -0.368748 -0.677196 -1.216540 5 1 0 0.232980 -1.386827 -1.784187 6 6 0 -0.365682 0.676200 -1.216210 7 1 0 0.240295 1.383056 -1.782771 8 6 0 -1.442929 1.138658 -0.288882 9 8 0 -1.863460 2.227357 0.058712 10 6 0 0.927593 0.712431 1.414340 11 1 0 0.316303 1.216401 2.179204 12 6 0 1.568823 1.400206 0.450203 13 1 0 1.475867 2.495101 0.370152 14 6 0 2.520665 0.767787 -0.496037 15 1 0 2.339395 1.154669 -1.535325 16 1 0 3.550649 1.124192 -0.207786 17 6 0 2.520320 -0.754546 -0.511261 18 1 0 2.327235 -1.120612 -1.556000 19 1 0 3.553279 -1.116834 -0.241883 20 6 0 1.577958 -1.405152 0.432202 21 1 0 1.493819 -2.499824 0.340062 22 6 0 0.933621 -0.733870 1.405850 23 1 0 0.328759 -1.251870 2.166449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409840 0.000000 3 O 2.243175 1.217748 0.000000 4 C 2.355104 1.494767 2.504930 0.000000 5 H 3.380132 2.263587 2.920202 1.089898 0.000000 6 C 2.355109 2.304719 3.506676 1.353400 2.221954 7 H 3.380280 3.379718 4.566541 2.221754 2.769893 8 C 1.409877 2.273857 3.405989 2.304720 3.379746 9 O 2.243143 3.405950 4.449579 3.506687 4.566581 10 C 3.309089 3.457018 4.274290 3.245473 3.888438 11 H 3.314005 3.837596 4.592296 3.947921 4.742594 12 C 3.917806 4.008580 5.009934 3.293602 3.813728 13 H 4.348599 4.706980 5.791723 3.997958 4.610348 14 C 4.727783 4.405343 5.341356 3.309956 3.396350 15 H 4.906801 4.597372 5.627911 3.285025 3.310305 16 H 5.764515 5.485248 6.376194 4.429928 4.449403 17 C 4.728702 3.991795 4.664569 2.974915 2.692962 18 H 4.896894 3.981535 4.631175 2.753212 2.123403 19 H 5.769613 5.000543 5.543223 4.065162 3.670965 20 C 3.929361 3.121258 3.562910 2.652911 2.592620 21 H 4.368724 3.302329 3.386860 3.035480 2.709411 22 C 3.317594 2.949261 3.447237 2.928534 3.330703 23 H 3.331059 3.031840 3.194908 3.501625 3.954100 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 C 1.494745 2.263775 0.000000 9 O 2.504965 2.920563 1.217757 0.000000 10 C 2.931495 3.338209 2.949916 3.452927 0.000000 11 H 3.505104 3.966207 3.031895 3.204666 1.101216 12 C 2.653945 2.598356 3.112122 3.552183 1.346763 13 H 3.035827 2.719993 3.285366 3.364489 2.137485 14 C 2.976245 2.689670 3.986293 4.653884 2.488068 15 H 2.765539 2.125937 3.982443 4.621212 3.299891 16 H 4.068816 3.675055 4.994257 5.531778 3.111473 17 C 3.297422 3.374106 4.397842 5.332367 2.897713 18 H 3.255118 3.267277 4.574278 5.601617 3.760581 19 H 4.418432 4.427149 5.481929 6.372992 3.603265 20 C 3.290445 3.803886 4.014559 5.017765 2.423165 21 H 3.995855 4.599402 4.717903 5.804887 3.434133 22 C 3.248336 3.889651 3.467920 4.290374 1.446339 23 H 3.955007 4.748368 3.857739 4.620974 2.186950 11 12 13 14 15 11 H 0.000000 12 C 2.142904 0.000000 13 H 2.500466 1.101746 0.000000 14 C 3.495337 1.483687 2.196702 0.000000 15 H 4.230182 2.143919 2.484610 1.123679 0.000000 16 H 4.020848 2.106363 2.553062 1.127378 1.797338 17 C 3.997614 2.544153 3.525334 1.522409 2.174061 18 H 4.843266 3.309768 4.184289 2.174164 2.275407 19 H 4.667297 3.279106 4.211449 2.163951 2.882053 20 C 3.393571 2.805431 3.902083 2.544010 3.317172 21 H 4.310372 3.902306 4.995048 3.525728 4.193732 22 C 2.186942 2.423020 3.434088 2.896698 3.767398 23 H 2.468335 3.393636 4.310723 3.996536 4.851517 16 17 18 19 20 16 H 0.000000 17 C 2.164101 0.000000 18 H 2.890254 1.123729 0.000000 19 H 2.241287 1.127308 1.797249 0.000000 20 C 3.270883 1.483730 2.143671 2.106991 0.000000 21 H 4.202877 2.196463 2.488344 2.548078 1.101760 22 C 3.592360 2.488645 3.296101 3.118380 1.346766 23 H 4.654378 3.495768 4.227027 4.026888 2.142803 21 22 23 21 H 0.000000 22 C 2.137362 0.000000 23 H 2.500088 1.101223 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): 1.2151818 0.8067831 0.6255563 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.9265484207 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000296 0.000001 0.000049 Rot= 1.000000 0.000001 -0.000040 -0.000001 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) = -0.768617389940E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.33D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.39D-07 Max=6.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.66D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=3.25D-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 8 -0.000813657 0.000003608 0.000893052 2 6 -0.002214889 0.000015281 -0.001274891 3 8 -0.000699059 -0.000019722 0.000625346 4 6 -0.004523997 0.000064206 -0.004040989 5 1 -0.000315425 0.000003427 -0.000263994 6 6 -0.004534399 -0.000073181 -0.004067404 7 1 -0.000319531 -0.000005051 -0.000271200 8 6 -0.002207272 -0.000013430 -0.001282459 9 8 -0.000656883 0.000021051 0.000647680 10 6 0.000666338 0.000087655 -0.000027122 11 1 -0.000039442 -0.000009316 -0.000074154 12 6 0.004653794 0.000435877 0.003232576 13 1 0.000694687 0.000027726 0.000499389 14 6 0.002084731 0.000020240 0.000966557 15 1 -0.000152707 -0.000036787 0.000158420 16 1 0.000219418 0.000008212 -0.000255985 17 6 0.002089428 -0.000003130 0.000992074 18 1 -0.000149922 0.000033421 0.000165434 19 1 0.000216361 0.000001308 -0.000251712 20 6 0.004669702 -0.000445866 0.003222752 21 1 0.000696548 -0.000028602 0.000496522 22 6 0.000674324 -0.000095871 -0.000018092 23 1 -0.000038150 0.000008943 -0.000071800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004669702 RMS 0.001562856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000308 at pt 68 Maximum DWI gradient std dev = 0.004925318 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 3.62473 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.087538 0.003038 0.246810 2 6 0 -1.453364 -1.135127 -0.291779 3 8 0 -1.871810 -2.222283 0.062848 4 6 0 -0.381753 -0.676927 -1.228116 5 1 0 0.222064 -1.386695 -1.793378 6 6 0 -0.378718 0.675906 -1.227865 7 1 0 0.229226 1.382860 -1.792204 8 6 0 -1.449257 1.138591 -0.292534 9 8 0 -1.865044 2.227427 0.060090 10 6 0 0.929733 0.712648 1.414453 11 1 0 0.315223 1.216148 2.177055 12 6 0 1.582138 1.401329 0.459301 13 1 0 1.499103 2.497557 0.386692 14 6 0 2.526732 0.767777 -0.493162 15 1 0 2.334319 1.153773 -1.530966 16 1 0 3.559322 1.124830 -0.215801 17 6 0 2.526402 -0.754488 -0.508313 18 1 0 2.322243 -1.119802 -1.551402 19 1 0 3.561840 -1.117155 -0.249780 20 6 0 1.591315 -1.406301 0.441270 21 1 0 1.517126 -2.502300 0.356483 22 6 0 0.935782 -0.734111 1.405986 23 1 0 0.327722 -1.251633 2.164369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409850 0.000000 3 O 2.243309 1.217688 0.000000 4 C 2.355305 1.495000 2.504992 0.000000 5 H 3.380531 2.263878 2.920289 1.089902 0.000000 6 C 2.355309 2.304552 3.506389 1.352836 2.221501 7 H 3.380663 3.379740 4.566467 2.221309 2.769564 8 C 1.409885 2.273722 3.405925 2.304557 3.379780 9 O 2.243273 3.405887 4.449716 3.506408 4.566535 10 C 3.312229 3.464774 4.276599 3.260994 3.898489 11 H 3.312211 3.840774 4.590838 3.957865 4.748453 12 C 3.932796 4.026413 5.021702 3.320149 3.833724 13 H 4.371061 4.730093 5.809029 4.027725 4.633675 14 C 4.735385 4.416194 5.347595 3.329656 3.412302 15 H 4.902805 4.595780 5.624012 3.289411 3.314280 16 H 5.775764 5.499110 6.385766 4.450076 4.464728 17 C 4.736296 4.003787 4.671714 2.996914 2.713125 18 H 4.892903 3.980213 4.627240 2.759030 2.130854 19 H 5.780735 5.015412 5.553701 4.086914 3.689099 20 C 3.944364 3.143401 3.578025 2.685485 2.620855 21 H 4.391167 3.333649 3.413138 3.073870 2.746573 22 C 3.320774 2.958250 3.449818 2.945787 3.342332 23 H 3.329371 3.036199 3.193194 3.513203 3.961460 6 7 8 9 10 6 C 0.000000 7 H 1.089889 0.000000 8 C 1.494983 2.264063 0.000000 9 O 2.505037 2.920659 1.217697 0.000000 10 C 2.948769 3.350007 2.958856 3.455378 0.000000 11 H 3.516660 3.973689 3.036162 3.202779 1.101225 12 C 2.686582 2.626783 3.134269 3.567193 1.346190 13 H 3.074316 2.757304 3.316769 3.390740 2.136907 14 C 2.998311 2.710051 3.998280 4.660940 2.488461 15 H 2.771424 2.133575 3.981129 4.617233 3.292863 16 H 4.090717 3.693395 5.009185 5.542164 3.121275 17 C 3.317153 3.390229 4.408647 5.338511 2.898080 18 H 3.259514 3.271395 4.572669 5.597698 3.754098 19 H 4.438435 4.442461 5.495571 6.382265 3.611901 20 C 3.317020 3.824018 4.032371 5.029482 2.423782 21 H 4.025590 4.622771 4.740964 5.822133 3.435145 22 C 3.263928 3.899898 3.475686 4.292642 1.446797 23 H 3.965061 4.754442 3.860984 4.619531 2.187050 11 12 13 14 15 11 H 0.000000 12 C 2.142438 0.000000 13 H 2.499795 1.101764 0.000000 14 C 3.495979 1.483520 2.195974 0.000000 15 H 4.222566 2.142014 2.486113 1.123857 0.000000 16 H 4.032155 2.107480 2.547917 1.127235 1.797535 17 C 3.997990 2.544692 3.525929 1.522340 2.173517 18 H 4.835926 3.308592 4.185577 2.173624 2.273698 19 H 4.677002 3.280971 4.210240 2.164174 2.881902 20 C 3.393906 2.807703 3.905328 2.544560 3.315984 21 H 4.311138 3.905523 4.999980 3.526274 4.194894 22 C 2.187042 2.423652 3.435108 2.897163 3.761077 23 H 2.467845 3.393968 4.311460 3.997015 4.844369 16 17 18 19 20 16 H 0.000000 17 C 2.164330 0.000000 18 H 2.890080 1.123908 0.000000 19 H 2.242243 1.127164 1.797450 0.000000 20 C 3.272831 1.483562 2.141747 2.108109 0.000000 21 H 4.201684 2.195759 2.489888 2.543037 1.101774 22 C 3.601224 2.488981 3.288947 3.128012 1.346194 23 H 4.664335 3.496366 4.219295 4.038034 2.142349 21 22 23 21 H 0.000000 22 C 2.136798 0.000000 23 H 2.499460 1.101232 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): 1.2125101 0.8016879 0.6230367 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.4019429019 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000297 0.000001 0.000044 Rot= 1.000000 0.000001 -0.000040 -0.000001 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) = -0.778506722019E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=4.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.25D-07 Max=6.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000846904 0.000003040 0.000686526 2 6 -0.002052089 0.000007276 -0.001153062 3 8 -0.000764703 0.000009436 0.000542192 4 6 -0.004192606 0.000047883 -0.003664869 5 1 -0.000315123 0.000004777 -0.000270165 6 6 -0.004203645 -0.000056443 -0.003690539 7 1 -0.000319059 -0.000006170 -0.000276758 8 6 -0.002046418 -0.000006224 -0.001161978 9 8 -0.000723355 -0.000008635 0.000561358 10 6 0.000796865 0.000069011 0.000048141 11 1 -0.000012846 -0.000007813 -0.000056869 12 6 0.004227306 0.000345894 0.002894366 13 1 0.000618641 0.000014616 0.000444263 14 6 0.002007227 0.000020752 0.000935338 15 1 -0.000119509 -0.000032622 0.000151603 16 1 0.000201931 0.000007888 -0.000215955 17 6 0.002011463 -0.000004729 0.000956511 18 1 -0.000116895 0.000029722 0.000157536 19 1 0.000199322 0.000000424 -0.000212142 20 6 0.004239803 -0.000353993 0.002883811 21 1 0.000620020 -0.000015433 0.000441550 22 6 0.000802565 -0.000076105 0.000054317 23 1 -0.000011990 0.000007447 -0.000055175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239803 RMS 0.001434573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004953435 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 3.88368 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.089681 0.003045 0.248312 2 6 0 -1.459781 -1.135076 -0.295363 3 8 0 -1.873766 -2.222292 0.064095 4 6 0 -0.394891 -0.676696 -1.239587 5 1 0 0.210194 -1.386456 -1.803532 6 6 0 -0.391892 0.675649 -1.239419 7 1 0 0.217199 1.382565 -1.802600 8 6 0 -1.455657 1.138540 -0.296149 9 8 0 -1.866901 2.227440 0.061380 10 6 0 0.932465 0.712824 1.414828 11 1 0 0.315034 1.215915 2.175347 12 6 0 1.595324 1.402297 0.468185 13 1 0 1.521645 2.499654 0.402714 14 6 0 2.533077 0.767773 -0.490140 15 1 0 2.329956 1.152923 -1.526404 16 1 0 3.568013 1.125473 -0.223144 17 6 0 2.532761 -0.754436 -0.505227 18 1 0 2.317967 -1.119030 -1.546617 19 1 0 3.570423 -1.117496 -0.257010 20 6 0 1.604536 -1.407293 0.450118 21 1 0 1.539726 -2.504417 0.372383 22 6 0 0.938529 -0.734312 1.406377 23 1 0 0.327561 -1.251415 2.162713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409850 0.000000 3 O 2.243364 1.217634 0.000000 4 C 2.355463 1.495213 2.505100 0.000000 5 H 3.380858 2.264196 2.920538 1.089917 0.000000 6 C 2.355468 2.304421 3.506160 1.352348 2.221037 7 H 3.380978 3.379725 4.566364 2.220854 2.769030 8 C 1.409884 2.273620 3.405846 2.304427 3.379773 9 O 2.243325 3.405808 4.449739 3.506186 4.566450 10 C 3.316310 3.473087 4.279523 3.276974 3.909794 11 H 3.311671 3.844677 4.590152 3.968343 4.755502 12 C 3.947849 4.044124 5.033440 3.346588 3.854403 13 H 4.393014 4.752629 5.825826 4.057027 4.657175 14 C 4.743418 4.427380 5.354244 3.349800 3.429502 15 H 4.899493 4.594836 5.620769 3.294626 3.319433 16 H 5.787194 5.513077 6.395545 4.470524 4.481335 17 C 4.744319 4.016133 4.679338 3.019350 2.734842 18 H 4.889600 3.979608 4.624090 2.765778 2.140147 19 H 5.792042 5.030382 5.564429 4.108951 3.708802 20 C 3.959421 3.165420 3.593302 2.717827 2.650200 21 H 4.413089 3.364227 3.438976 3.111551 2.784258 22 C 3.324886 2.967899 3.453232 2.963521 3.355484 23 H 3.328913 3.041426 3.192591 3.525321 3.970278 6 7 8 9 10 6 C 0.000000 7 H 1.089906 0.000000 8 C 1.495200 2.264374 0.000000 9 O 2.505152 2.920909 1.217642 0.000000 10 C 2.966535 3.363332 2.968468 3.458660 0.000000 11 H 3.528776 3.982639 3.041320 3.202012 1.101232 12 C 2.718999 2.656329 3.156304 3.582367 1.345692 13 H 3.112109 2.795153 3.347442 3.416555 2.136415 14 C 3.020819 2.731998 4.010623 4.668469 2.488751 15 H 2.778238 2.143074 3.980528 4.614028 3.285957 16 H 4.112907 3.713319 5.024218 5.552799 3.130391 17 C 3.337330 3.407606 4.419790 5.345059 2.898346 18 H 3.264747 3.276695 4.571710 5.594429 3.747727 19 H 4.458748 4.459066 5.509330 6.391750 3.619936 20 C 3.343487 3.844834 4.050057 5.041158 2.424302 21 H 4.054857 4.646316 4.763443 5.838861 3.436001 22 C 3.279976 3.911396 3.484006 4.295513 1.447173 23 H 3.975637 4.761695 3.864940 4.618842 2.187117 11 12 13 14 15 11 H 0.000000 12 C 2.142028 0.000000 13 H 2.499225 1.101775 0.000000 14 C 3.496480 1.483370 2.195358 0.000000 15 H 4.215074 2.140154 2.487680 1.124029 0.000000 16 H 4.042625 2.108571 2.543167 1.127089 1.797783 17 C 3.998259 2.545155 3.526445 1.522284 2.173005 18 H 4.828740 3.307375 4.186753 2.173118 2.272074 19 H 4.686014 3.282725 4.209098 2.164412 2.881827 20 C 3.394179 2.809663 3.908114 2.545032 3.314752 21 H 4.311777 3.908284 5.004196 3.526744 4.195949 22 C 2.187109 2.424186 3.435971 2.897519 3.754854 23 H 2.467394 3.394236 4.312071 3.997381 4.837356 16 17 18 19 20 16 H 0.000000 17 C 2.164573 0.000000 18 H 2.889981 1.124081 0.000000 19 H 2.243227 1.127018 1.797703 0.000000 20 C 3.274665 1.483411 2.139867 2.109200 0.000000 21 H 4.200560 2.195165 2.491489 2.538388 1.101782 22 C 3.609477 2.489218 3.281924 3.136965 1.345696 23 H 4.673590 3.496827 4.211695 4.048351 2.141949 21 22 23 21 H 0.000000 22 C 2.136318 0.000000 23 H 2.498928 1.101237 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): 1.2098872 0.7964625 0.6204426 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8682381314 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000296 0.000001 0.000041 Rot= 1.000000 0.000001 -0.000040 -0.000001 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) = -0.787597542708E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=5.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.59D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000868857 0.000002600 0.000520955 2 6 -0.001911451 0.000002123 -0.001054014 3 8 -0.000809301 0.000030051 0.000461920 4 6 -0.003905162 0.000035407 -0.003348014 5 1 -0.000313247 0.000005462 -0.000272078 6 6 -0.003916421 -0.000043374 -0.003372478 7 1 -0.000317009 -0.000006666 -0.000278058 8 6 -0.001907306 -0.000001624 -0.001063611 9 8 -0.000769519 -0.000029569 0.000477980 10 6 0.000913937 0.000054405 0.000129932 11 1 0.000010218 -0.000006700 -0.000040347 12 6 0.003855335 0.000274759 0.002605993 13 1 0.000551836 0.000005530 0.000395741 14 6 0.001924174 0.000020643 0.000902090 15 1 -0.000092294 -0.000029021 0.000144389 16 1 0.000186614 0.000007502 -0.000182573 17 6 0.001927801 -0.000005727 0.000919524 18 1 -0.000089893 0.000026540 0.000149407 19 1 0.000184357 -0.000000238 -0.000179208 20 6 0.003864933 -0.000281419 0.002594853 21 1 0.000552822 -0.000006305 0.000393156 22 6 0.000917716 -0.000060700 0.000133651 23 1 0.000010717 0.000006322 -0.000039213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916421 RMS 0.001325195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004892347 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 4.14262 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.092038 0.003052 0.249546 2 6 0 -1.466263 -1.135038 -0.298921 3 8 0 -1.875971 -2.222255 0.065235 4 6 0 -0.408149 -0.676498 -1.250965 5 1 0 0.197445 -1.386147 -1.814546 6 6 0 -0.405189 0.675424 -1.250881 7 1 0 0.204291 1.382207 -1.813855 8 6 0 -1.462125 1.138500 -0.299741 9 8 0 -1.869005 2.227406 0.062559 10 6 0 0.935808 0.712968 1.415520 11 1 0 0.315757 1.215695 2.174151 12 6 0 1.608351 1.403127 0.476856 13 1 0 1.543422 2.501426 0.418169 14 6 0 2.539643 0.767775 -0.486995 15 1 0 2.326268 1.152118 -1.521678 16 1 0 3.576691 1.126114 -0.229847 17 6 0 2.539340 -0.754389 -0.502024 18 1 0 2.314363 -1.118295 -1.541685 19 1 0 3.578999 -1.117852 -0.263606 20 6 0 1.617591 -1.408144 0.458749 21 1 0 1.561551 -2.506208 0.387712 22 6 0 0.941883 -0.734478 1.407078 23 1 0 0.328302 -1.251214 2.161553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409843 0.000000 3 O 2.243355 1.217584 0.000000 4 C 2.355589 1.495410 2.505244 0.000000 5 H 3.381136 2.264530 2.920908 1.089940 0.000000 6 C 2.355594 2.304317 3.505981 1.351925 2.220576 7 H 3.381245 3.379689 4.566247 2.220404 2.768363 8 C 1.409876 2.273542 3.405752 2.304324 3.379741 9 O 2.243315 3.405716 4.449667 3.506010 4.566345 10 C 3.321344 3.482007 4.283095 3.293475 3.922345 11 H 3.312414 3.849367 4.590283 3.979429 4.763747 12 C 3.962923 4.061694 5.045129 3.372904 3.875724 13 H 4.414395 4.774547 5.842087 4.085810 4.680801 14 C 4.751817 4.438846 5.361239 3.370320 3.447850 15 H 4.896837 4.594508 5.618140 3.300630 3.325726 16 H 5.798757 5.527112 6.405480 4.491219 4.499115 17 C 4.752708 4.028771 4.687364 3.042149 2.757953 18 H 4.886952 3.979683 4.621669 2.773405 2.151172 19 H 5.803482 5.045414 5.575351 4.131225 3.729920 20 C 3.974492 3.187288 3.608685 2.749919 2.680518 21 H 4.434431 3.393998 3.464272 3.148463 2.822280 22 C 3.329941 2.978262 3.457503 2.981802 3.370123 23 H 3.329715 3.047604 3.193163 3.538070 3.980539 6 7 8 9 10 6 C 0.000000 7 H 1.089930 0.000000 8 C 1.495399 2.264702 0.000000 9 O 2.505301 2.921275 1.217592 0.000000 10 C 2.984858 3.378144 2.978805 3.462803 0.000000 11 H 3.541539 3.993036 3.047452 3.202431 1.101235 12 C 2.751176 2.686853 3.178199 3.597649 1.345259 13 H 3.149143 2.833347 3.377318 3.441832 2.135998 14 C 3.043697 2.755350 4.023263 4.676400 2.488947 15 H 2.785934 2.154320 3.980607 4.611547 3.279232 16 H 4.135336 3.734668 5.039316 5.563628 3.138820 17 C 3.357886 3.426134 4.431215 5.351949 2.898521 18 H 3.270773 3.283137 4.571368 5.591769 3.741523 19 H 4.479319 4.476854 5.523165 6.401397 3.627371 20 C 3.369826 3.866291 4.067598 5.052776 2.424738 21 H 4.083605 4.669991 4.785300 5.855044 3.436718 22 C 3.296540 3.924131 3.492926 4.299021 1.447483 23 H 3.986809 4.770131 3.869668 4.618954 2.187154 11 12 13 14 15 11 H 0.000000 12 C 2.141667 0.000000 13 H 2.498747 1.101781 0.000000 14 C 3.496855 1.483236 2.194841 0.000000 15 H 4.207772 2.138352 2.489274 1.124196 0.000000 16 H 4.052274 2.109628 2.538817 1.126943 1.798071 17 C 3.998433 2.545550 3.526888 1.522238 2.172524 18 H 4.821760 3.306135 4.187811 2.172644 2.270532 19 H 4.694342 3.284368 4.208036 2.164660 2.881812 20 C 3.394393 2.811344 3.910484 2.545434 3.313496 21 H 4.312299 3.910631 5.007759 3.527144 4.196893 22 C 2.187146 2.424634 3.436694 2.897778 3.748783 23 H 2.466974 3.394445 4.312565 3.997643 4.830534 16 17 18 19 20 16 H 0.000000 17 C 2.164826 0.000000 18 H 2.889941 1.124249 0.000000 19 H 2.244222 1.126871 1.797996 0.000000 20 C 3.276386 1.483274 2.138046 2.110257 0.000000 21 H 4.199516 2.194669 2.493111 2.534135 1.101785 22 C 3.617118 2.489365 3.275091 3.145241 1.345264 23 H 4.682149 3.497165 4.204292 4.057857 2.141595 21 22 23 21 H 0.000000 22 C 2.135912 0.000000 23 H 2.498483 1.101240 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): 1.2072938 0.7911248 0.6177837 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.3260109015 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000294 0.000001 0.000038 Rot= 1.000000 0.000000 -0.000041 -0.000001 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) = -0.796006001642E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.27D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.99D-07 Max=5.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.13D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.57D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=2.95D-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 8 -0.000878958 0.000002264 0.000389887 2 6 -0.001789550 -0.000001057 -0.000973874 3 8 -0.000836364 0.000043600 0.000384851 4 6 -0.003654923 0.000025813 -0.003080159 5 1 -0.000310141 0.000005800 -0.000270660 6 6 -0.003666056 -0.000033045 -0.003103062 7 1 -0.000313710 -0.000006843 -0.000276022 8 6 -0.001786588 0.000001231 -0.000983674 9 8 -0.000798739 -0.000043277 0.000397969 10 6 0.001016897 0.000042598 0.000215380 11 1 0.000030314 -0.000005804 -0.000024541 12 6 0.003529740 0.000217906 0.002359153 13 1 0.000493398 -0.000000555 0.000353214 14 6 0.001837567 0.000020026 0.000867067 15 1 -0.000070079 -0.000025857 0.000136986 16 1 0.000173029 0.000007076 -0.000154789 17 6 0.001840446 -0.000006210 0.000881291 18 1 -0.000067933 0.000023753 0.000141237 19 1 0.000171035 -0.000000730 -0.000151862 20 6 0.003536902 -0.000223509 0.002347648 21 1 0.000494070 -0.000000187 0.000350746 22 6 0.001019111 -0.000048390 0.000217079 23 1 0.000030534 0.000005397 -0.000023865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666056 RMS 0.001231495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000178 at pt 68 Maximum DWI gradient std dev = 0.004751660 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 4.40157 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.094582 0.003058 0.250541 2 6 0 -1.472803 -1.135009 -0.302469 3 8 0 -1.878396 -2.222181 0.066245 4 6 0 -0.421515 -0.676327 -1.262259 5 1 0 0.183896 -1.385797 -1.826316 6 6 0 -0.418595 0.675227 -1.262259 7 1 0 0.190584 1.381815 -1.825857 8 6 0 -1.468655 1.138468 -0.303326 9 8 0 -1.871328 2.227336 0.063603 10 6 0 0.939770 0.713083 1.416578 11 1 0 0.317409 1.215488 2.173529 12 6 0 1.621191 1.403832 0.485320 13 1 0 1.564391 2.502906 0.433026 14 6 0 2.546377 0.767781 -0.483752 15 1 0 2.323207 1.151358 -1.516826 16 1 0 3.585325 1.126746 -0.235949 17 6 0 2.546084 -0.754346 -0.498731 18 1 0 2.311381 -1.117596 -1.536645 19 1 0 3.587533 -1.118216 -0.269610 20 6 0 1.630455 -1.408868 0.467169 21 1 0 1.582556 -2.507705 0.402442 22 6 0 0.945851 -0.734617 1.408140 23 1 0 0.329961 -1.251028 2.160953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409831 0.000000 3 O 2.243298 1.217538 0.000000 4 C 2.355691 1.495592 2.505412 0.000000 5 H 3.381377 2.264874 2.921365 1.089968 0.000000 6 C 2.355697 2.304236 3.505840 1.351557 2.220130 7 H 3.381477 3.379641 4.566127 2.219968 2.767621 8 C 1.409862 2.273480 3.405647 2.304243 3.379694 9 O 2.243257 3.405612 4.449524 3.505871 4.566232 10 C 3.327321 3.491571 4.287334 3.310547 3.936115 11 H 3.314449 3.854901 4.591272 3.991192 4.773182 12 C 3.977972 4.079108 5.056749 3.399080 3.897629 13 H 4.435158 4.795823 5.857794 4.114041 4.704509 14 C 4.760513 4.450537 5.368518 3.391151 3.467231 15 H 4.894797 4.594761 5.616079 3.307375 3.333105 16 H 5.810395 5.541175 6.415518 4.512111 4.517948 17 C 4.761391 4.041642 4.695717 3.065241 2.782291 18 H 4.884916 3.980395 4.619913 2.781857 2.163801 19 H 5.815001 5.060470 5.586404 4.153683 3.752289 20 C 3.989531 3.208979 3.624121 2.781747 2.711667 21 H 4.455148 3.422925 3.488945 3.184568 2.860470 22 C 3.335930 2.989378 3.462643 3.000686 3.386194 23 H 3.331788 3.054810 3.194962 3.551532 3.992218 6 7 8 9 10 6 C 0.000000 7 H 1.089959 0.000000 8 C 1.495583 2.265037 0.000000 9 O 2.505471 2.921720 1.217546 0.000000 10 C 3.003790 3.394387 2.989904 3.467819 0.000000 11 H 3.555028 4.004852 3.054631 3.204090 1.101235 12 C 2.783097 2.718209 3.199927 3.612989 1.344883 13 H 3.185378 2.871714 3.406358 3.466493 2.135647 14 C 3.066871 2.779936 4.036142 4.684657 2.489062 15 H 2.794456 2.167184 3.981326 4.609729 3.272742 16 H 4.157951 3.757277 5.054442 5.574593 3.146573 17 C 3.378754 3.445697 4.442865 5.359121 2.898621 18 H 3.277541 3.290666 4.571605 5.589671 3.735536 19 H 4.500094 4.495700 5.537038 6.411155 3.634217 20 C 3.396024 3.888330 4.084980 5.064319 2.425098 21 H 4.111799 4.693748 4.806514 5.870668 3.437314 22 C 3.313669 3.938077 3.502484 4.303189 1.447738 23 H 3.998646 4.779743 3.875227 4.619910 2.187166 11 12 13 14 15 11 H 0.000000 12 C 2.141348 0.000000 13 H 2.498351 1.101782 0.000000 14 C 3.497125 1.483115 2.194410 0.000000 15 H 4.200721 2.136623 2.490865 1.124357 0.000000 16 H 4.061124 2.110646 2.534860 1.126799 1.798387 17 C 3.998526 2.545883 3.527263 1.522201 2.172073 18 H 4.815039 3.304891 4.188750 2.172200 2.269071 19 H 4.702001 3.285901 4.207056 2.164913 2.881845 20 C 3.394554 2.812774 3.912480 2.545774 3.312235 21 H 4.312716 3.912606 5.010737 3.527478 4.197725 22 C 2.187160 2.425004 3.437294 2.897954 3.742918 23 H 2.466581 3.394599 4.312953 3.997818 4.823955 16 17 18 19 20 16 H 0.000000 17 C 2.165083 0.000000 18 H 2.889950 1.124411 0.000000 19 H 2.245216 1.126727 1.798316 0.000000 20 C 3.277992 1.483152 2.136299 2.111274 0.000000 21 H 4.198555 2.194258 2.494724 2.530270 1.101784 22 C 3.624158 2.489436 3.268501 3.152852 1.344887 23 H 4.690025 3.497400 4.197148 4.066576 2.141284 21 22 23 21 H 0.000000 22 C 2.135571 0.000000 23 H 2.498117 1.101239 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): 1.2047116 0.7856934 0.6150703 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7760207096 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000292 0.000001 0.000037 Rot= 1.000000 0.000000 -0.000041 -0.000001 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) = -0.803828290593E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.25D-06 Max=4.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.55D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=2.86D-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 8 -0.000877888 0.000002013 0.000287051 2 6 -0.001682908 -0.000002887 -0.000908797 3 8 -0.000849517 0.000051617 0.000311326 4 6 -0.003435680 0.000018415 -0.002852234 5 1 -0.000305999 0.000005978 -0.000266660 6 6 -0.003446385 -0.000024799 -0.002873328 7 1 -0.000309346 -0.000006880 -0.000271409 8 6 -0.001680863 0.000002902 -0.000918447 9 8 -0.000814489 -0.000051312 0.000321737 10 6 0.001106012 0.000032846 0.000301657 11 1 0.000047858 -0.000005036 -0.000009505 12 6 0.003243188 0.000172236 0.002146562 13 1 0.000442270 -0.000004433 0.000315924 14 6 0.001749012 0.000019029 0.000830792 15 1 -0.000051972 -0.000023039 0.000129554 16 1 0.000160835 0.000006618 -0.000131613 17 6 0.001751020 -0.000006313 0.000842241 18 1 -0.000050121 0.000021279 0.000133162 19 1 0.000159032 -0.000001081 -0.000129122 20 6 0.003248362 -0.000177091 0.002134943 21 1 0.000442700 0.000003717 0.000313575 22 6 0.001107009 -0.000038373 0.000301780 23 1 0.000047870 0.000004593 -0.000009190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446385 RMS 0.001150642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004548147 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25894 NET REACTION COORDINATE UP TO THIS POINT = 4.66051 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.097282 0.003063 0.251328 2 6 0 -1.479396 -1.134986 -0.306021 3 8 0 -1.881010 -2.222082 0.067107 4 6 0 -0.434973 -0.676179 -1.273479 5 1 0 0.169633 -1.385430 -1.838731 6 6 0 -0.432095 0.675054 -1.273560 7 1 0 0.176167 1.381413 -1.838496 8 6 0 -1.475240 1.138441 -0.306918 9 8 0 -1.873840 2.227241 0.064494 10 6 0 0.944347 0.713175 1.418041 11 1 0 0.319994 1.215293 2.173537 12 6 0 1.633823 1.404425 0.493582 13 1 0 1.584525 2.504125 0.447266 14 6 0 2.553224 0.767790 -0.480434 15 1 0 2.320724 1.150643 -1.511886 16 1 0 3.593883 1.127361 -0.241489 17 6 0 2.552939 -0.754308 -0.495370 18 1 0 2.308969 -1.116935 -1.531533 19 1 0 3.595994 -1.118582 -0.275064 20 6 0 1.643104 -1.409479 0.475384 21 1 0 1.602717 -2.508944 0.416555 22 6 0 0.950431 -0.734732 1.409601 23 1 0 0.332545 -1.250857 2.160969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409814 0.000000 3 O 2.243208 1.217496 0.000000 4 C 2.355775 1.495760 2.505595 0.000000 5 H 3.381591 2.265219 2.921873 1.089997 0.000000 6 C 2.355781 2.304174 3.505730 1.351237 2.219704 7 H 3.381683 3.379590 4.566012 2.219555 2.766850 8 C 1.409843 2.273431 3.405533 2.304179 3.379642 9 O 2.243167 3.405501 4.449329 3.505761 4.566118 10 C 3.334214 3.501802 4.292248 3.328229 3.951062 11 H 3.317772 3.861324 4.593148 4.003694 4.783792 12 C 3.992949 4.096352 5.068281 3.425104 3.920054 13 H 4.455267 4.816449 5.872945 4.141699 4.728249 14 C 4.769433 4.462399 5.376017 3.412226 3.487525 15 H 4.893326 4.595554 5.614540 3.314813 3.341509 16 H 5.822050 5.555226 6.425609 4.533149 4.537708 17 C 4.770295 4.054687 4.704321 3.088555 2.807682 18 H 4.883445 3.981698 4.618758 2.791071 2.177894 19 H 5.826540 5.075511 5.597532 4.176272 3.775741 20 C 4.004492 3.230471 3.639559 2.813299 2.743506 21 H 4.475206 3.450985 3.512941 3.219848 2.898677 22 C 3.342826 3.001270 3.468653 3.020214 3.403633 23 H 3.335131 3.063102 3.198024 3.565777 4.005278 6 7 8 9 10 6 C 0.000000 7 H 1.089989 0.000000 8 C 1.495753 2.265372 0.000000 9 O 2.505654 2.922212 1.217503 0.000000 10 C 3.023370 3.411990 3.001789 3.473710 0.000000 11 H 3.569311 4.018045 3.062912 3.207025 1.101232 12 C 2.814745 2.750250 3.221462 3.628339 1.344555 13 H 3.220792 2.910096 3.434537 3.490483 2.135353 14 C 3.090272 2.805577 4.049199 4.693170 2.489112 15 H 2.803747 2.181525 3.982642 4.608515 3.266537 16 H 4.180700 3.780973 5.069557 5.585639 3.153670 17 C 3.399865 3.466169 4.454687 5.366512 2.898658 18 H 3.284997 3.299214 4.572378 5.588086 3.729810 19 H 4.521021 4.515475 5.550908 6.420975 3.640491 20 C 3.422066 3.910884 4.102189 5.075771 2.425391 21 H 4.139420 4.717539 4.827075 5.885732 3.437801 22 C 3.331401 3.953187 3.512705 4.308028 1.447945 23 H 4.011210 4.790513 3.881661 4.621743 2.187160 11 12 13 14 15 11 H 0.000000 12 C 2.141067 0.000000 13 H 2.498027 1.101779 0.000000 14 C 3.497305 1.483007 2.194053 0.000000 15 H 4.193977 2.134980 2.492425 1.124511 0.000000 16 H 4.069205 2.111617 2.531281 1.126658 1.798718 17 C 3.998554 2.546159 3.527574 1.522171 2.171650 18 H 4.808622 3.303659 4.189575 2.171786 2.267693 19 H 4.709012 3.287323 4.206159 2.165166 2.881913 20 C 3.394668 2.813977 3.914143 2.546057 3.310987 21 H 4.313039 3.914250 5.013196 3.527753 4.198451 22 C 2.187155 2.425306 3.437784 2.898061 3.737303 23 H 2.466214 3.394706 4.313250 3.997920 4.817668 16 17 18 19 20 16 H 0.000000 17 C 2.165341 0.000000 18 H 2.889997 1.124567 0.000000 19 H 2.246195 1.126586 1.798652 0.000000 20 C 3.279482 1.483042 2.134637 2.112244 0.000000 21 H 4.197675 2.193918 2.496303 2.526776 1.101779 22 C 3.630610 2.489444 3.262204 3.159817 1.344560 23 H 4.697239 3.497549 4.190317 4.074537 2.141010 21 22 23 21 H 0.000000 22 C 2.135286 0.000000 23 H 2.497819 1.101236 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): 1.2021250 0.7801875 0.6123129 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2191593785 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000290 0.000001 0.000037 Rot= 1.000000 0.000000 -0.000042 -0.000001 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) = -0.811143144140E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.77D-07 Max=5.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.08D-07 Max=9.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.52D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.79D-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 8 -0.000867017 0.000001822 0.000206825 2 6 -0.001588515 -0.000003792 -0.000855409 3 8 -0.000852107 0.000055512 0.000241704 4 6 -0.003241854 0.000012720 -0.002656413 5 1 -0.000300924 0.000006093 -0.000260685 6 6 -0.003251904 -0.000018176 -0.002675530 7 1 -0.000304018 -0.000006866 -0.000264835 8 6 -0.001587152 0.000003799 -0.000864651 9 8 -0.000819981 -0.000055127 0.000249679 10 6 0.001182020 0.000024686 0.000386248 11 1 0.000063174 -0.000004365 0.000004665 12 6 0.002989327 0.000135519 0.001962037 13 1 0.000397408 -0.000006703 0.000283120 14 6 0.001659866 0.000017791 0.000793839 15 1 -0.000037207 -0.000020495 0.000122200 16 1 0.000149775 0.000006122 -0.000112187 17 6 0.001660908 -0.000006176 0.000802868 18 1 -0.000035681 0.000019050 0.000125275 19 1 0.000148101 -0.000001307 -0.000110132 20 6 0.002992935 -0.000139871 0.001950559 21 1 0.000397665 0.000006013 0.000280902 22 6 0.001182135 -0.000030127 0.000385209 23 1 0.000063048 0.000003879 0.000004712 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251904 RMS 0.001080243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 68 Maximum DWI gradient std dev = 0.004302674 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 4.91946 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.100105 0.003069 0.251937 2 6 0 -1.486035 -1.134967 -0.309591 3 8 0 -1.883785 -2.221965 0.067806 4 6 0 -0.448511 -0.676051 -1.284631 5 1 0 0.154740 -1.385061 -1.851687 6 6 0 -0.445674 0.674903 -1.284791 7 1 0 0.161127 1.381017 -1.851660 8 6 0 -1.481873 1.138419 -0.310527 9 8 0 -1.876518 2.227129 0.065216 10 6 0 0.949529 0.713247 1.419941 11 1 0 0.323508 1.215109 2.174217 12 6 0 1.646227 1.404917 0.501646 13 1 0 1.603812 2.505118 0.460880 14 6 0 2.560137 0.767800 -0.477065 15 1 0 2.318772 1.149975 -1.506892 16 1 0 3.602339 1.127953 -0.246507 17 6 0 2.559855 -0.754272 -0.491966 18 1 0 2.307076 -1.116311 -1.526382 19 1 0 3.604355 -1.118944 -0.280010 20 6 0 1.655520 -1.409988 0.483399 21 1 0 1.622024 -2.509956 0.430043 22 6 0 0.955612 -0.734829 1.411495 23 1 0 0.336050 -1.250701 2.161646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409795 0.000000 3 O 2.243095 1.217456 0.000000 4 C 2.355846 1.495915 2.505783 0.000000 5 H 3.381784 2.265557 2.922404 1.090027 0.000000 6 C 2.355852 2.304126 3.505642 1.350957 2.219306 7 H 3.381869 3.379540 4.565906 2.219168 2.766085 8 C 1.409821 2.273389 3.405414 2.304130 3.379589 9 O 2.243056 3.405384 4.449101 3.505673 4.566009 10 C 3.341984 3.512712 4.297837 3.346547 3.967131 11 H 3.322364 3.868669 4.595932 4.016980 4.795546 12 C 4.007810 4.113414 5.079712 3.450962 3.942928 13 H 4.474696 4.836423 5.887542 4.168773 4.751974 14 C 4.778506 4.474380 5.383682 3.433487 3.508608 15 H 4.892377 4.596852 5.613479 3.322895 3.350869 16 H 5.833668 5.569231 6.435705 4.554286 4.558265 17 C 4.779350 4.067851 4.713110 3.112026 2.833957 18 H 4.882487 3.983543 4.618141 2.800988 2.193308 19 H 5.838043 5.090500 5.608681 4.198945 3.800109 20 C 4.019332 3.251744 3.654957 2.844564 2.775894 21 H 4.494582 3.478172 3.536220 3.254294 2.936767 22 C 3.350594 3.013949 3.475522 3.040413 3.422360 23 H 3.339728 3.072523 3.202372 3.580864 4.019672 6 7 8 9 10 6 C 0.000000 7 H 1.090021 0.000000 8 C 1.495909 2.265700 0.000000 9 O 2.505840 2.922724 1.217463 0.000000 10 C 3.043622 3.430870 3.014466 3.480468 0.000000 11 H 3.584438 4.032564 3.072333 3.211258 1.101227 12 C 2.846108 2.782830 3.242785 3.643657 1.344270 13 H 3.255372 2.948352 3.461847 3.513762 2.135108 14 C 3.113833 2.832101 4.062381 4.701874 2.489110 15 H 2.813750 2.197198 3.984511 4.607846 3.260661 16 H 4.203534 3.805587 5.084626 5.596716 3.160131 17 C 3.421158 3.487424 4.466628 5.374068 2.898646 18 H 3.293092 3.308708 4.573647 5.586970 3.724383 19 H 4.542049 4.536045 5.564740 6.430812 3.646211 20 C 3.447940 3.933881 4.119215 5.087120 2.425626 21 H 4.166457 4.741314 4.846984 5.900243 3.438195 22 C 3.349762 3.969406 3.523599 4.313539 1.448113 23 H 4.024547 4.802412 3.889007 4.624476 2.187138 11 12 13 14 15 11 H 0.000000 12 C 2.140819 0.000000 13 H 2.497763 1.101773 0.000000 14 C 3.497413 1.482911 2.193758 0.000000 15 H 4.187587 2.133433 2.493934 1.124658 0.000000 16 H 4.076547 2.112537 2.528061 1.126522 1.799055 17 C 3.998530 2.546385 3.527826 1.522145 2.171256 18 H 4.802551 3.302455 4.190291 2.171400 2.266400 19 H 4.715399 3.288635 4.205343 2.165415 2.882005 20 C 3.394740 2.814980 3.915512 2.546289 3.309769 21 H 4.313282 3.915602 5.015201 3.527972 4.199079 22 C 2.187135 2.425548 3.438180 2.898112 3.731979 23 H 2.465874 3.394771 4.313467 3.997963 4.811715 16 17 18 19 20 16 H 0.000000 17 C 2.165594 0.000000 18 H 2.890070 1.124716 0.000000 19 H 2.247148 1.126450 1.798995 0.000000 20 C 3.280855 1.482943 2.133070 2.113162 0.000000 21 H 4.196874 2.193639 2.497827 2.523633 1.101770 22 C 3.636494 2.489404 3.256240 3.166160 1.344275 23 H 4.703811 3.497628 4.183844 4.081771 2.140768 21 22 23 21 H 0.000000 22 C 2.135048 0.000000 23 H 2.497579 1.101231 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): 1.1995218 0.7746255 0.6095212 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.6564001566 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000287 0.000001 0.000039 Rot= 1.000000 0.000000 -0.000043 -0.000001 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) = -0.818014595956E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.67D-07 Max=5.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=1.06D-07 Max=9.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.74D-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 8 -0.000848055 0.000001687 0.000144399 2 6 -0.001503914 -0.000004083 -0.000810950 3 8 -0.000847024 0.000056481 0.000176303 4 6 -0.003068630 0.000008357 -0.002486086 5 1 -0.000294987 0.000006186 -0.000253229 6 6 -0.003077838 -0.000012838 -0.002503133 7 1 -0.000297803 -0.000006834 -0.000256805 8 6 -0.001503061 0.000004173 -0.000819591 9 8 -0.000817971 -0.000055938 0.000182146 10 6 0.001245838 0.000017833 0.000467070 11 1 0.000076518 -0.000003777 0.000017867 12 6 0.002762863 0.000106062 0.001800494 13 1 0.000357880 -0.000007818 0.000254128 14 6 0.001571274 0.000016413 0.000756702 15 1 -0.000025149 -0.000018180 0.000115001 16 1 0.000139661 0.000005592 -0.000095802 17 6 0.001571282 -0.000005910 0.000763606 18 1 -0.000023977 0.000017023 0.000117635 19 1 0.000138067 -0.000001426 -0.000094186 20 6 0.002765300 -0.000110093 0.001789398 21 1 0.000358023 0.000007155 0.000252058 22 6 0.001245391 -0.000023310 0.000465250 23 1 0.000076313 0.000003246 0.000017726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077838 RMS 0.001018322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004037050 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 5.17840 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.103022 0.003074 0.252394 2 6 0 -1.492711 -1.134950 -0.313188 3 8 0 -1.886699 -2.221839 0.068329 4 6 0 -0.462116 -0.675938 -1.295721 5 1 0 0.139305 -1.384703 -1.865079 6 6 0 -0.459318 0.674771 -1.295954 7 1 0 0.145553 1.380639 -1.865246 8 6 0 -1.488546 1.138399 -0.314162 9 8 0 -1.879339 2.227007 0.065757 10 6 0 0.955300 0.713301 1.422297 11 1 0 0.327936 1.214937 2.175596 12 6 0 1.658390 1.405320 0.509517 13 1 0 1.622251 2.505914 0.473864 14 6 0 2.567074 0.767811 -0.473665 15 1 0 2.317307 1.149355 -1.501873 16 1 0 3.610669 1.128516 -0.251042 17 6 0 2.566790 -0.754240 -0.488536 18 1 0 2.305653 -1.115727 -1.521221 19 1 0 3.612589 -1.119297 -0.284489 20 6 0 1.667692 -1.410410 0.491220 21 1 0 1.640479 -2.510773 0.442904 22 6 0 0.961380 -0.734909 1.413841 23 1 0 0.340467 -1.250560 2.163015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409773 0.000000 3 O 2.242970 1.217419 0.000000 4 C 2.355906 1.496059 2.505969 0.000000 5 H 3.381960 2.265882 2.922937 1.090057 0.000000 6 C 2.355912 2.304088 3.505572 1.350712 2.218938 7 H 3.382037 3.379494 4.565808 2.218812 2.765349 8 C 1.409797 2.273353 3.405294 2.304091 3.379539 9 O 2.242933 3.405266 4.448853 3.505601 4.565907 10 C 3.350586 3.524300 4.304094 3.365512 3.984257 11 H 3.328194 3.876954 4.599631 4.031083 4.808406 12 C 4.022515 4.130285 5.091030 3.476646 3.966176 13 H 4.493430 4.855752 5.901596 4.195259 4.775634 14 C 4.787669 4.486436 5.391461 3.454877 3.530355 15 H 4.891903 4.598615 5.612855 3.331573 3.361110 16 H 5.845198 5.583156 6.445769 4.575477 4.579493 17 C 4.788491 4.081083 4.722024 3.135593 2.860950 18 H 4.881992 3.985886 4.618005 2.811549 2.209898 19 H 5.849459 5.105405 5.619809 4.221656 3.825233 20 C 4.034013 3.272782 3.670279 2.875533 2.808696 21 H 4.513261 3.504489 3.558760 3.287908 2.974617 22 C 3.359188 3.027413 3.483234 3.061298 3.442290 23 H 3.345551 3.083098 3.208015 3.596830 4.035344 6 7 8 9 10 6 C 0.000000 7 H 1.090051 0.000000 8 C 1.496053 2.266014 0.000000 9 O 2.506023 2.923234 1.217426 0.000000 10 C 3.064558 3.450936 3.027933 3.488077 0.000000 11 H 3.600446 4.048348 3.082914 3.216795 1.101219 12 C 2.877172 2.815809 3.263878 3.658909 1.344022 13 H 3.289114 2.986355 3.488286 3.536308 2.134903 14 C 3.137493 2.859338 4.075638 4.710712 2.489068 15 H 2.824408 2.214056 3.986889 4.607670 3.255145 16 H 4.226408 3.830959 5.099615 5.607783 3.165984 17 C 3.442575 3.509333 4.478642 5.381741 2.898596 18 H 3.301772 3.319070 4.575371 5.586280 3.719287 19 H 4.563132 4.557281 5.578499 6.440629 3.651400 20 C 3.473636 3.957245 4.136049 5.098358 2.425810 21 H 4.192907 4.765023 4.866251 5.914213 3.438507 22 C 3.368765 3.986669 3.535169 4.319718 1.448247 23 H 4.038691 4.815401 3.897284 4.628121 2.187106 11 12 13 14 15 11 H 0.000000 12 C 2.140601 0.000000 13 H 2.497552 1.101763 0.000000 14 C 3.497462 1.482825 2.193513 0.000000 15 H 4.181587 2.131989 2.495373 1.124798 0.000000 16 H 4.083182 2.113401 2.525177 1.126393 1.799388 17 C 3.998465 2.546566 3.528026 1.522124 2.170891 18 H 4.796855 3.301292 4.190905 2.171044 2.265195 19 H 4.721187 3.289838 4.204604 2.165657 2.882111 20 C 3.394777 2.815805 3.916626 2.546476 3.308597 21 H 4.313456 3.916701 5.016815 3.528143 4.199618 22 C 2.187103 2.425739 3.438494 2.898120 3.726979 23 H 2.465561 3.394802 4.313617 3.997960 4.806130 16 17 18 19 20 16 H 0.000000 17 C 2.165839 0.000000 18 H 2.890164 1.124857 0.000000 19 H 2.248063 1.126321 1.799334 0.000000 20 C 3.282112 1.482855 2.131608 2.114024 0.000000 21 H 4.196145 2.193409 2.499280 2.520819 1.101759 22 C 3.641829 2.489328 3.250643 3.171906 1.344026 23 H 4.709766 3.497652 4.177766 4.088311 2.140555 21 22 23 21 H 0.000000 22 C 2.134850 0.000000 23 H 2.497388 1.101222 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): 1.1968929 0.7690245 0.6067039 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0887541110 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000285 0.000001 0.000042 Rot= 1.000000 0.000000 -0.000044 -0.000001 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) = -0.824494647434E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=3.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.58D-07 Max=4.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=1.04D-07 Max=8.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.44D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.69D-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 8 -0.000822827 0.000001585 0.000095787 2 6 -0.001427212 -0.000003951 -0.000773211 3 8 -0.000836627 0.000055456 0.000115357 4 6 -0.002911954 0.000005045 -0.002335810 5 1 -0.000288261 0.000006264 -0.000244695 6 6 -0.002920211 -0.000008537 -0.002350776 7 1 -0.000290782 -0.000006791 -0.000247735 8 6 -0.001426707 0.000004207 -0.000781132 9 8 -0.000810709 -0.000054710 0.000119386 10 6 0.001298422 0.000012103 0.000542493 11 1 0.000088093 -0.000003267 0.000030005 12 6 0.002559532 0.000082515 0.001657885 13 1 0.000322896 -0.000008120 0.000228387 14 6 0.001484178 0.000014973 0.000719774 15 1 -0.000015295 -0.000016062 0.000108009 16 1 0.000130360 0.000005032 -0.000081900 17 6 0.001483110 -0.000005586 0.000724784 18 1 -0.000014499 0.000015170 0.000110280 19 1 0.000128803 -0.000001457 -0.000080727 20 6 0.002561155 -0.000086359 0.001647383 21 1 0.000322977 0.000007488 0.000226483 22 6 0.001297695 -0.000017691 0.000540218 23 1 0.000087862 0.000002691 0.000029756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920211 RMS 0.000963289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003771231 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 5.43735 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.106004 0.003080 0.252721 2 6 0 -1.499419 -1.134934 -0.316819 3 8 0 -1.889732 -2.221709 0.068670 4 6 0 -0.475772 -0.675838 -1.306750 5 1 0 0.123411 -1.384364 -1.878813 6 6 0 -0.473012 0.674656 -1.307051 7 1 0 0.129530 1.380286 -1.879154 8 6 0 -1.495250 1.138382 -0.317830 9 8 0 -1.882285 2.226883 0.066110 10 6 0 0.961637 0.713340 1.425120 11 1 0 0.333259 1.214775 2.177692 12 6 0 1.670302 1.405647 0.517199 13 1 0 1.639852 2.506543 0.486222 14 6 0 2.573996 0.767822 -0.470251 15 1 0 2.316283 1.148785 -1.496855 16 1 0 3.618854 1.129045 -0.255130 17 6 0 2.573705 -0.754210 -0.485101 18 1 0 2.304653 -1.115183 -1.516077 19 1 0 3.620678 -1.119637 -0.288541 20 6 0 1.679610 -1.410755 0.498854 21 1 0 1.658092 -2.511424 0.455145 22 6 0 0.967715 -0.734977 1.416653 23 1 0 0.345778 -1.250434 2.165095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409751 0.000000 3 O 2.242840 1.217385 0.000000 4 C 2.355958 1.496190 2.506148 0.000000 5 H 3.382119 2.266190 2.923454 1.090084 0.000000 6 C 2.355964 2.304059 3.505515 1.350497 2.218602 7 H 3.382189 3.379453 4.565721 2.218487 2.764657 8 C 1.409773 2.273320 3.405173 2.304060 3.379494 9 O 2.242805 3.405148 4.448599 3.505541 4.565813 10 C 3.359972 3.536561 4.311006 3.385125 4.002369 11 H 3.335225 3.886184 4.604247 4.046021 4.822323 12 C 4.037033 4.146959 5.102228 3.502143 3.989726 13 H 4.511462 4.874449 5.915123 4.221157 4.799181 14 C 4.796866 4.498526 5.399315 3.476344 3.552650 15 H 4.891859 4.600809 5.612634 3.340803 3.372154 16 H 5.856596 5.596975 6.455767 4.596680 4.601271 17 C 4.797661 4.094338 4.731013 3.159202 2.888507 18 H 4.881911 3.988680 4.618299 2.822694 2.227522 19 H 5.860747 5.120198 5.630878 4.244362 3.850964 20 C 4.048504 3.293573 3.685500 2.906197 2.841787 21 H 4.531239 3.529947 3.580552 3.320696 3.012121 22 C 3.368563 3.041651 3.491767 3.082868 3.463329 23 H 3.352567 3.094833 3.214947 3.613698 4.052232 6 7 8 9 10 6 C 0.000000 7 H 1.090079 0.000000 8 C 1.496185 2.266310 0.000000 9 O 2.506198 2.923726 1.217391 0.000000 10 C 3.086174 3.472095 3.042175 3.496514 0.000000 11 H 3.617352 4.065329 3.094659 3.223628 1.101209 12 C 2.907925 2.849058 3.284726 3.674069 1.343806 13 H 3.322022 3.023992 3.513863 3.558111 2.134732 14 C 3.161197 2.887132 4.088926 4.719638 2.488996 15 H 2.835664 2.231958 3.989736 4.607942 3.250018 16 H 4.249279 3.856937 5.114498 5.618806 3.171254 17 C 3.464064 3.531777 4.490688 5.389489 2.898518 18 H 3.310987 3.330218 4.577512 5.585979 3.714542 19 H 4.584228 4.579059 5.592158 6.450393 3.656082 20 C 3.499144 3.980902 4.152687 5.109479 2.425950 21 H 4.218772 4.788618 4.884889 5.927661 3.438750 22 C 3.388409 4.004901 3.547407 4.326555 1.448354 23 H 4.053663 4.829431 3.906500 4.632681 2.187065 11 12 13 14 15 11 H 0.000000 12 C 2.140409 0.000000 13 H 2.497383 1.101752 0.000000 14 C 3.497466 1.482748 2.193311 0.000000 15 H 4.176007 2.130654 2.496729 1.124928 0.000000 16 H 4.089145 2.114204 2.522608 1.126272 1.799712 17 C 3.998370 2.546709 3.528180 1.522105 2.170553 18 H 4.791557 3.300181 4.191426 2.170715 2.264079 19 H 4.726405 3.290934 4.203939 2.165887 2.882223 20 C 3.394785 2.816477 3.917520 2.546623 3.307484 21 H 4.313572 3.917581 5.018096 3.528271 4.200077 22 C 2.187064 2.425885 3.438738 2.898094 3.722328 23 H 2.465273 3.394803 4.313712 3.997920 4.800940 16 17 18 19 20 16 H 0.000000 17 C 2.166073 0.000000 18 H 2.890271 1.124989 0.000000 19 H 2.248930 1.126200 1.799663 0.000000 20 C 3.283252 1.482776 2.130255 2.114825 0.000000 21 H 4.195484 2.193219 2.500649 2.518310 1.101746 22 C 3.646639 2.489225 3.245437 3.177084 1.343810 23 H 4.715128 3.497633 4.172111 4.094192 2.140367 21 22 23 21 H 0.000000 22 C 2.134685 0.000000 23 H 2.497237 1.101212 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): 1.1942328 0.7633999 0.6038684 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.5172347888 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000282 0.000001 0.000046 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) = -0.830625655114E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.15D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.50D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.63D-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 8 -0.000793103 0.000001496 0.000057756 2 6 -0.001356949 -0.000003545 -0.000740474 3 8 -0.000822778 0.000053141 0.000059016 4 6 -0.002768547 0.000002574 -0.002201249 5 1 -0.000280833 0.000006319 -0.000235413 6 6 -0.002775794 -0.000005082 -0.002214169 7 1 -0.000283057 -0.000006732 -0.000237968 8 6 -0.001356665 0.000004046 -0.000747587 9 8 -0.000799949 -0.000052181 0.000061532 10 6 0.001340672 0.000007363 0.000611290 11 1 0.000098064 -0.000002831 0.000041009 12 6 0.002375978 0.000063771 0.001531067 13 1 0.000291820 -0.000007869 0.000205448 14 6 0.001399339 0.000013531 0.000683340 15 1 -0.000007257 -0.000014123 0.000101266 16 1 0.000121770 0.000004453 -0.000070056 17 6 0.001397160 -0.000005253 0.000686650 18 1 -0.000006852 0.000013474 0.000103241 19 1 0.000120216 -0.000001416 -0.000069328 20 6 0.002377101 -0.000067523 0.001521342 21 1 0.000291886 0.000007273 0.000203727 22 6 0.001339922 -0.000013100 0.000608859 23 1 0.000097858 0.000002215 0.000040701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775794 RMS 0.000913877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003521835 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 5.69630 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.109028 0.003085 0.252937 2 6 0 -1.506150 -1.134919 -0.320489 3 8 0 -1.892871 -2.221579 0.068822 4 6 0 -0.489465 -0.675750 -1.317717 5 1 0 0.107135 -1.384049 -1.892800 6 6 0 -0.486739 0.674556 -1.318078 7 1 0 0.113138 1.379965 -1.893296 8 6 0 -1.501979 1.138366 -0.321534 9 8 0 -1.885342 2.226760 0.066270 10 6 0 0.968518 0.713366 1.428412 11 1 0 0.339449 1.214624 2.180508 12 6 0 1.681958 1.405908 0.524698 13 1 0 1.656633 2.507031 0.497961 14 6 0 2.580874 0.767833 -0.466840 15 1 0 2.315661 1.148265 -1.491862 16 1 0 3.626880 1.129534 -0.258808 17 6 0 2.580570 -0.754182 -0.481675 18 1 0 2.304032 -1.114680 -1.510969 19 1 0 3.628606 -1.119960 -0.292205 20 6 0 1.691271 -1.411035 0.506305 21 1 0 1.674883 -2.511936 0.466775 22 6 0 0.974593 -0.735034 1.419933 23 1 0 0.351957 -1.250321 2.167893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409728 0.000000 3 O 2.242711 1.217352 0.000000 4 C 2.356004 1.496311 2.506317 0.000000 5 H 3.382263 2.266477 2.923943 1.090110 0.000000 6 C 2.356010 2.304035 3.505466 1.350308 2.218297 7 H 3.382327 3.379416 4.565643 2.218194 2.764020 8 C 1.409747 2.273289 3.405055 2.304036 3.379453 9 O 2.242679 3.405033 4.448346 3.505489 4.565727 10 C 3.370093 3.549477 4.318557 3.405375 4.021390 11 H 3.343411 3.896353 4.609768 4.061796 4.837242 12 C 4.051337 4.163432 5.113304 3.527445 4.013505 13 H 4.528794 4.892530 5.928143 4.246471 4.822570 14 C 4.806048 4.510615 5.407209 3.497843 3.575380 15 H 4.892201 4.603399 5.612782 3.350536 3.383925 16 H 5.867828 5.610664 6.465675 4.617860 4.623487 17 C 4.806811 4.107580 4.740039 3.182802 2.916485 18 H 4.882198 3.991884 4.618978 2.834366 2.246043 19 H 5.871869 5.134855 5.641862 4.267025 3.877164 20 C 4.062782 3.314110 3.700600 2.936547 2.875051 21 H 4.548520 3.554565 3.601603 3.352669 3.049189 22 C 3.378670 3.056641 3.501095 3.105109 3.485384 23 H 3.360734 3.107720 3.223150 3.631473 4.070264 6 7 8 9 10 6 C 0.000000 7 H 1.090106 0.000000 8 C 1.496306 2.266586 0.000000 9 O 2.506362 2.924190 1.217358 0.000000 10 C 3.108454 3.494249 3.057171 3.505754 0.000000 11 H 3.635157 4.083434 3.107554 3.231737 1.101197 12 C 2.938357 2.882458 3.305320 3.689117 1.343618 13 H 3.354103 3.061171 3.538594 3.579175 2.134590 14 C 3.184895 2.915340 4.102207 4.728611 2.488903 15 H 2.847463 2.250765 3.993012 4.608618 3.245294 16 H 4.272110 3.883382 5.129251 5.629758 3.175972 17 C 3.485576 3.554641 4.502731 5.397280 2.898421 18 H 3.320688 3.342071 4.580032 5.586032 3.710163 19 H 4.605297 4.601264 5.605694 6.460082 3.660283 20 C 3.524456 4.004781 4.169126 5.120483 2.426053 21 H 4.244059 4.812055 4.902916 5.940610 3.438934 22 C 3.408685 4.024029 3.560301 4.334034 1.448438 23 H 4.069466 4.844450 3.916651 4.638149 2.187018 11 12 13 14 15 11 H 0.000000 12 C 2.140239 0.000000 13 H 2.497249 1.101739 0.000000 14 C 3.497436 1.482679 2.193142 0.000000 15 H 4.170866 2.129431 2.497991 1.125050 0.000000 16 H 4.094472 2.114944 2.520332 1.126159 1.800019 17 C 3.998254 2.546818 3.528294 1.522087 2.170244 18 H 4.786673 3.299133 4.191863 2.170415 2.263055 19 H 4.731082 3.291926 4.203344 2.166103 2.882333 20 C 3.394769 2.817018 3.918228 2.546738 3.306441 21 H 4.313642 3.918278 5.019097 3.528362 4.200467 22 C 2.187018 2.425993 3.438924 2.898044 3.718041 23 H 2.465009 3.394782 4.313762 3.997854 4.796160 16 17 18 19 20 16 H 0.000000 17 C 2.166292 0.000000 18 H 2.890386 1.125113 0.000000 19 H 2.249743 1.126087 1.799975 0.000000 20 C 3.284277 1.482705 2.129014 2.115564 0.000000 21 H 4.194886 2.193063 2.501924 2.516084 1.101732 22 C 3.650947 2.489104 3.240636 3.181724 1.343622 23 H 4.719927 3.497582 4.166896 4.099451 2.140201 21 22 23 21 H 0.000000 22 C 2.134548 0.000000 23 H 2.497120 1.101200 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): 1.1915391 0.7577656 0.6010210 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.9428320262 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000281 0.000001 0.000051 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.836442344288E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.42D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.45D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.58D-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 8 -0.000760490 0.000001449 0.000027752 2 6 -0.001292009 -0.000003005 -0.000711398 3 8 -0.000806873 0.000050067 0.000007316 4 6 -0.002635823 0.000000754 -0.002078994 5 1 -0.000272813 0.000006352 -0.000225665 6 6 -0.002642062 -0.000002325 -0.002090013 7 1 -0.000274739 -0.000006643 -0.000227774 8 6 -0.001291879 0.000003713 -0.000717678 9 8 -0.000787013 -0.000048836 0.000008641 10 6 0.001373427 0.000003511 0.000672619 11 1 0.000106566 -0.000002465 0.000050812 12 6 0.002209608 0.000048919 0.001417640 13 1 0.000264145 -0.000007267 0.000184964 14 6 0.001317332 0.000012123 0.000647619 15 1 -0.000000736 -0.000012349 0.000094810 16 1 0.000113813 0.000003866 -0.000059950 17 6 0.001314028 -0.000004940 0.000649387 18 1 -0.000000734 0.000011928 0.000096543 19 1 0.000112235 -0.000001321 -0.000059667 20 6 0.002210490 -0.000052639 0.001408826 21 1 0.000264233 0.000006711 0.000183442 22 6 0.001372868 -0.000009414 0.000670264 23 1 0.000106424 0.000001814 0.000050504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642062 RMS 0.000869085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 69 Maximum DWI gradient std dev = 0.003300590 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 5.95525 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.112072 0.003091 0.253057 2 6 0 -1.512897 -1.134903 -0.324200 3 8 0 -1.896103 -2.221452 0.068782 4 6 0 -0.503179 -0.675670 -1.328616 5 1 0 0.090553 -1.383759 -1.906960 6 6 0 -0.500484 0.674469 -1.329031 7 1 0 0.096452 1.379675 -1.907593 8 6 0 -1.508725 1.138352 -0.325277 9 8 0 -1.888502 2.226641 0.066235 10 6 0 0.975915 0.713382 1.432168 11 1 0 0.346473 1.214482 2.184037 12 6 0 1.693357 1.406113 0.532019 13 1 0 1.672617 2.507404 0.509097 14 6 0 2.587683 0.767843 -0.463444 15 1 0 2.315401 1.147795 -1.486912 16 1 0 3.634737 1.129982 -0.262110 17 6 0 2.587359 -0.754157 -0.478272 18 1 0 2.303746 -1.114217 -1.505917 19 1 0 3.636361 -1.120263 -0.295518 20 6 0 1.702675 -1.411260 0.513582 21 1 0 1.690880 -2.512333 0.477810 22 6 0 0.981988 -0.735082 1.423677 23 1 0 0.358975 -1.250222 2.171403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409704 0.000000 3 O 2.242586 1.217321 0.000000 4 C 2.356044 1.496421 2.506472 0.000000 5 H 3.382394 2.266740 2.924396 1.090133 0.000000 6 C 2.356049 2.304016 3.505423 1.350141 2.218023 7 H 3.382450 3.379385 4.565573 2.217931 2.763441 8 C 1.409721 2.273259 3.404941 2.304015 3.379417 9 O 2.242557 3.404922 4.448100 3.505443 4.565648 10 C 3.380899 3.563028 4.326726 3.426239 4.041243 11 H 3.352700 3.907444 4.616177 4.078396 4.853103 12 C 4.065413 4.179705 5.124260 3.552542 4.037448 13 H 4.545438 4.910018 5.940683 4.271210 4.845762 14 C 4.815176 4.522675 5.415117 3.519330 3.598443 15 H 4.892888 4.606351 5.613268 3.360725 3.396344 16 H 5.878868 5.624206 6.475476 4.638983 4.646038 17 C 4.815902 4.120777 4.749069 3.206348 2.944756 18 H 4.882808 3.995453 4.619998 2.846504 2.265328 19 H 5.882801 5.149359 5.652742 4.289609 3.903707 20 C 4.076831 3.334389 3.715570 2.966577 2.908388 21 H 4.565120 3.578369 3.621929 3.383845 3.085751 22 C 3.389463 3.072357 3.511188 3.127997 3.508359 23 H 3.370003 3.121736 3.232596 3.650145 4.089368 6 7 8 9 10 6 C 0.000000 7 H 1.090130 0.000000 8 C 1.496416 2.266838 0.000000 9 O 2.506511 2.924617 1.217327 0.000000 10 C 3.131372 3.517301 3.072890 3.515766 0.000000 11 H 3.653847 4.102589 3.121572 3.241090 1.101183 12 C 2.968459 2.915907 3.325656 3.704043 1.343454 13 H 3.385371 3.097815 3.562503 3.599517 2.134472 14 C 3.208541 2.943831 4.115450 4.737603 2.488797 15 H 2.859750 2.270347 3.996677 4.609660 3.240982 16 H 4.294865 3.910169 5.143857 5.640623 3.180168 17 C 3.507069 3.577823 4.514743 5.405087 2.898311 18 H 3.330824 3.354548 4.582894 5.586406 3.706157 19 H 4.626305 4.623790 5.619087 6.469678 3.664032 20 C 3.549563 4.028817 4.185367 5.131373 2.426125 21 H 4.268777 4.835295 4.920358 5.953087 3.439071 22 C 3.429571 4.043975 3.573828 4.342138 1.448502 23 H 4.086092 4.860400 3.927722 4.644509 2.186967 11 12 13 14 15 11 H 0.000000 12 C 2.140089 0.000000 13 H 2.497144 1.101724 0.000000 14 C 3.497380 1.482618 2.193001 0.000000 15 H 4.166172 2.128321 2.499151 1.125161 0.000000 16 H 4.099201 2.115619 2.518325 1.126055 1.800307 17 C 3.998124 2.546898 3.528374 1.522071 2.169962 18 H 4.782208 3.298154 4.192224 2.170142 2.262122 19 H 4.735250 3.292819 4.202816 2.166303 2.882437 20 C 3.394735 2.817449 3.918782 2.546824 3.305476 21 H 4.313675 3.918821 5.019867 3.528422 4.200797 22 C 2.186968 2.426070 3.439061 2.897976 3.714127 23 H 2.464768 3.394742 4.313777 3.997768 4.791801 16 17 18 19 20 16 H 0.000000 17 C 2.166496 0.000000 18 H 2.890505 1.125226 0.000000 19 H 2.250494 1.125984 1.800268 0.000000 20 C 3.285190 1.482642 2.127886 2.116239 0.000000 21 H 4.194343 2.192932 2.503099 2.514118 1.101716 22 C 3.654780 2.488973 3.236249 3.185858 1.343458 23 H 4.724190 3.497507 4.162129 4.104126 2.140055 21 22 23 21 H 0.000000 22 C 2.134435 0.000000 23 H 2.497029 1.101186 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): 1.1888118 0.7521333 0.5981667 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3664921787 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000279 0.000001 0.000057 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.841973427873E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.34D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.88D-08 Max=8.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.47D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.53D-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 8 -0.000726349 0.000001402 0.000003782 2 6 -0.001231574 -0.000002344 -0.000684974 3 8 -0.000789931 0.000046543 -0.000039744 4 6 -0.002511805 -0.000000555 -0.001966505 5 1 -0.000264311 0.000006348 -0.000215661 6 6 -0.002517078 -0.000000126 -0.001975755 7 1 -0.000265960 -0.000006528 -0.000217385 8 6 -0.001231521 0.000003303 -0.000690434 9 8 -0.000772854 -0.000045070 -0.000039331 10 6 0.001397451 0.000000465 0.000725938 11 1 0.000113713 -0.000002164 0.000059392 12 6 0.002058396 0.000037196 0.001315760 13 1 0.000239474 -0.000006469 0.000166670 14 6 0.001238590 0.000010787 0.000612777 15 1 0.000004497 -0.000010735 0.000088673 16 1 0.000106427 0.000003281 -0.000051341 17 6 0.001234148 -0.000004664 0.000613138 18 1 0.000004090 0.000010525 0.000090213 19 1 0.000104800 -0.000001188 -0.000051500 20 6 0.002059262 -0.000040923 0.001307959 21 1 0.000239613 0.000005956 0.000165354 22 6 0.001397255 -0.000006524 0.000723847 23 1 0.000113665 0.000001485 0.000059126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517078 RMS 0.000828127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003114532 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 6.21420 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.115122 0.003097 0.253093 2 6 0 -1.519655 -1.134887 -0.327952 3 8 0 -1.899422 -2.221331 0.068552 4 6 0 -0.516899 -0.675597 -1.339442 5 1 0 0.073731 -1.383497 -1.921224 6 6 0 -0.514231 0.674393 -1.339904 7 1 0 0.079538 1.379419 -1.921975 8 6 0 -1.515482 1.138339 -0.329058 9 8 0 -1.891755 2.226528 0.066005 10 6 0 0.983800 0.713388 1.436377 11 1 0 0.354292 1.214350 2.188260 12 6 0 1.704504 1.406271 0.539169 13 1 0 1.687839 2.507681 0.519650 14 6 0 2.594404 0.767851 -0.460076 15 1 0 2.315462 1.147375 -1.482019 16 1 0 3.642418 1.130386 -0.265074 17 6 0 2.594051 -0.754134 -0.474904 18 1 0 2.303753 -1.113794 -1.500934 19 1 0 3.643936 -1.120545 -0.298520 20 6 0 1.713827 -1.411440 0.520691 21 1 0 1.706119 -2.512636 0.488275 22 6 0 0.989874 -0.735123 1.427874 23 1 0 0.366795 -1.250135 2.175612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409681 0.000000 3 O 2.242467 1.217292 0.000000 4 C 2.356079 1.496521 2.506612 0.000000 5 H 3.382510 2.266980 2.924808 1.090154 0.000000 6 C 2.356084 2.304000 3.505384 1.349993 2.217779 7 H 3.382560 3.379358 4.565510 2.217696 2.762923 8 C 1.409696 2.273230 3.404832 2.303998 3.379385 9 O 2.242441 3.404816 4.447866 3.505402 4.565577 10 C 3.392343 3.577186 4.335492 3.447687 4.061851 11 H 3.363036 3.919427 4.623450 4.095797 4.869844 12 C 4.079251 4.195781 5.135101 3.577428 4.061497 13 H 4.561416 4.926941 5.952772 4.295388 4.868725 14 C 4.824220 4.534682 5.423018 3.540768 3.621746 15 H 4.893880 4.609632 5.614062 3.371324 3.409336 16 H 5.889698 5.637588 6.485160 4.660017 4.668829 17 C 4.824903 4.133902 4.758079 3.229800 2.973206 18 H 4.883698 3.999347 4.621320 2.859051 2.285253 19 H 5.893522 5.163695 5.663505 4.312082 3.930481 20 C 4.090644 3.354411 3.730405 2.996280 2.941708 21 H 4.581060 3.601393 3.641559 3.414245 3.121751 22 C 3.400894 3.088765 3.522016 3.151499 3.532161 23 H 3.380322 3.136846 3.243248 3.669688 4.109469 6 7 8 9 10 6 C 0.000000 7 H 1.090151 0.000000 8 C 1.496516 2.267067 0.000000 9 O 2.506646 2.925004 1.217297 0.000000 10 C 3.154893 3.541160 3.089297 3.526517 0.000000 11 H 3.673395 4.122714 3.136674 3.251646 1.101168 12 C 2.998224 2.949316 3.345731 3.718842 1.343311 13 H 3.415846 3.133870 3.585621 3.619162 2.134373 14 C 3.232096 2.972494 4.128631 4.746590 2.488683 15 H 2.872467 2.290581 4.000691 4.611032 3.237083 16 H 4.317513 3.937188 5.158303 5.651390 3.183877 17 C 3.528503 3.601228 4.526697 5.412891 2.898193 18 H 3.341343 3.367569 4.586060 5.587068 3.702521 19 H 4.647219 4.646544 5.632326 6.479171 3.667357 20 C 3.574459 4.052951 4.201414 5.142156 2.426173 21 H 4.292942 4.858309 4.937243 5.965123 3.439168 22 C 3.451038 4.064664 3.587963 4.350845 1.448549 23 H 4.103519 4.877221 3.939689 4.651739 2.186913 11 12 13 14 15 11 H 0.000000 12 C 2.139956 0.000000 13 H 2.497061 1.101709 0.000000 14 C 3.497305 1.482562 2.192882 0.000000 15 H 4.161925 2.127321 2.500205 1.125263 0.000000 16 H 4.103373 2.116229 2.516567 1.125962 1.800571 17 C 3.997986 2.546956 3.528427 1.522057 2.169707 18 H 4.778159 3.297248 4.192516 2.169897 2.261279 19 H 4.738942 3.293618 4.202350 2.166485 2.882530 20 C 3.394686 2.817787 3.919208 2.546886 3.304595 21 H 4.313677 3.919238 5.020449 3.528458 4.201076 22 C 2.186915 2.426121 3.439158 2.897896 3.710588 23 H 2.464549 3.394688 4.313763 3.997669 4.787862 16 17 18 19 20 16 H 0.000000 17 C 2.166683 0.000000 18 H 2.890626 1.125330 0.000000 19 H 2.251180 1.125890 1.800538 0.000000 20 C 3.285996 1.482585 2.126869 2.116849 0.000000 21 H 4.193852 2.192822 2.504172 2.512389 1.101700 22 C 3.658167 2.488837 3.232272 3.189520 1.343314 23 H 4.727952 3.497416 4.157810 4.108257 2.139924 21 22 23 21 H 0.000000 22 C 2.134340 0.000000 23 H 2.496959 1.101170 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): 1.1860534 0.7465135 0.5953093 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7891026597 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000278 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.847242855208E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.27D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.74D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.49D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.48D-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 8 -0.000691802 0.000001365 -0.000015659 2 6 -0.001174997 -0.000001643 -0.000660450 3 8 -0.000772650 0.000042832 -0.000082238 4 6 -0.002394996 -0.000001465 -0.001861868 5 1 -0.000255449 0.000006310 -0.000205573 6 6 -0.002399382 0.000001612 -0.001869536 7 1 -0.000256846 -0.000006383 -0.000206969 8 6 -0.001174983 0.000002844 -0.000665117 9 8 -0.000758131 -0.000041128 -0.000082478 10 6 0.001413444 -0.000001864 0.000770979 11 1 0.000119603 -0.000001922 0.000066744 12 6 0.001920730 0.000027971 0.001223992 13 1 0.000217483 -0.000005593 0.000150352 14 6 0.001163418 0.000009543 0.000578953 15 1 0.000008624 -0.000009277 0.000082883 16 1 0.000099560 0.000002709 -0.000044040 17 6 0.001157827 -0.000004432 0.000578016 18 1 0.000007805 0.000009264 0.000084270 19 1 0.000097864 -0.000001032 -0.000044636 20 6 0.001921760 -0.000031725 0.001217271 21 1 0.000217696 0.000005121 0.000149248 22 6 0.001413745 -0.000004331 0.000769306 23 1 0.000119677 0.000001224 0.000066551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399382 RMS 0.000790375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002965513 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 6.47315 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.118167 0.003103 0.253054 2 6 0 -1.526417 -1.134869 -0.331744 3 8 0 -1.902823 -2.221216 0.068131 4 6 0 -0.530610 -0.675531 -1.350185 5 1 0 0.056728 -1.383261 -1.935529 6 6 0 -0.527965 0.674329 -1.350689 7 1 0 0.062455 1.379196 -1.936381 8 6 0 -1.522244 1.138327 -0.332876 9 8 0 -1.895097 2.226424 0.065583 10 6 0 0.992142 0.713387 1.441019 11 1 0 0.362864 1.214225 2.193153 12 6 0 1.715407 1.406391 0.546155 13 1 0 1.702339 2.507883 0.529647 14 6 0 2.601021 0.767857 -0.456744 15 1 0 2.315804 1.147004 -1.477196 16 1 0 3.649920 1.130744 -0.267736 17 6 0 2.600632 -0.754113 -0.471580 18 1 0 2.304009 -1.113410 -1.496030 19 1 0 3.651328 -1.120806 -0.301250 20 6 0 1.724735 -1.411583 0.527642 21 1 0 1.720640 -2.512865 0.498195 22 6 0 0.998220 -0.735159 1.432508 23 1 0 0.375377 -1.250060 2.180494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409659 0.000000 3 O 2.242357 1.217264 0.000000 4 C 2.356110 1.496611 2.506738 0.000000 5 H 3.382613 2.267195 2.925178 1.090172 0.000000 6 C 2.356115 2.303986 3.505348 1.349862 2.217562 7 H 3.382657 3.379334 4.565453 2.217488 2.762463 8 C 1.409671 2.273201 3.404729 2.303983 3.379358 9 O 2.242334 3.404716 4.447648 3.505363 4.565512 10 C 3.404378 3.591919 4.344829 3.469681 4.083137 11 H 3.374362 3.932268 4.631556 4.113966 4.887399 12 C 4.092849 4.211666 5.145836 3.602096 4.085600 13 H 4.576756 4.943330 5.964442 4.319023 4.891435 14 C 4.833156 4.546618 5.430899 3.562123 3.645208 15 H 4.895138 4.613206 5.615137 3.382283 3.422826 16 H 5.900307 5.650802 6.494721 4.680936 4.691778 17 C 4.833791 4.146934 4.767052 3.253122 3.001736 18 H 4.884827 4.003522 4.622907 2.871946 2.305700 19 H 5.904023 5.177854 5.674146 4.334413 3.957385 20 C 4.104221 3.374182 3.745108 3.025655 2.974939 21 H 4.596371 3.623679 3.660532 3.443898 3.157154 22 C 3.412918 3.105825 3.533545 3.175572 3.556700 23 H 3.391637 3.153003 3.255060 3.690067 4.130487 6 7 8 9 10 6 C 0.000000 7 H 1.090170 0.000000 8 C 1.496606 2.267271 0.000000 9 O 2.506766 2.925349 1.217269 0.000000 10 C 3.178975 3.565733 3.106351 3.537973 0.000000 11 H 3.693762 4.143732 3.152811 3.263355 1.101152 12 C 3.027647 2.982612 3.365552 3.733516 1.343186 13 H 3.445554 3.169298 3.607987 3.638148 2.134290 14 C 3.255524 3.001229 4.141727 4.755556 2.488566 15 H 2.885559 2.311352 4.005017 4.612700 3.233587 16 H 4.340026 3.964342 5.172580 5.662051 3.187133 17 C 3.549844 3.624775 4.538577 5.420675 2.898073 18 H 3.352195 3.381059 4.589495 5.587989 3.699248 19 H 4.668010 4.669440 5.645399 6.488554 3.670290 20 C 3.599140 4.077135 4.217275 5.152842 2.426200 21 H 4.316573 4.881074 4.953603 5.976752 3.439233 22 C 3.473050 4.086021 3.602676 4.360131 1.448583 23 H 4.121716 4.894851 3.952517 4.659811 2.186857 11 12 13 14 15 11 H 0.000000 12 C 2.139837 0.000000 13 H 2.496997 1.101693 0.000000 14 C 3.497219 1.482513 2.192781 0.000000 15 H 4.158119 2.126430 2.501150 1.125354 0.000000 16 H 4.107028 2.116776 2.515035 1.125878 1.800811 17 C 3.997844 2.546995 3.528456 1.522042 2.169478 18 H 4.774515 3.296417 4.192748 2.169677 2.260523 19 H 4.742194 3.294330 4.201944 2.166650 2.882608 20 C 3.394626 2.818050 3.919530 2.546929 3.303801 21 H 4.313657 3.919553 5.020880 3.528472 4.201313 22 C 2.186860 2.426152 3.439224 2.897810 3.707417 23 H 2.464349 3.394624 4.313729 3.997562 4.784335 16 17 18 19 20 16 H 0.000000 17 C 2.166851 0.000000 18 H 2.890745 1.125423 0.000000 19 H 2.251800 1.125805 1.800783 0.000000 20 C 3.286698 1.482533 2.125961 2.117397 0.000000 21 H 4.193407 2.192729 2.505140 2.510876 1.101684 22 C 3.661139 2.488701 3.228698 3.192745 1.343189 23 H 4.731246 3.497316 4.153928 4.111887 2.139808 21 22 23 21 H 0.000000 22 C 2.134261 0.000000 23 H 2.496905 1.101154 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): 1.1832681 0.7409146 0.5924518 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.2114799054 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000277 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.852270744904E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.60D-08 Max=8.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.50D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=2.43D-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 8 -0.000657700 0.000001322 -0.000031689 2 6 -0.001121793 -0.000000923 -0.000637266 3 8 -0.000755481 0.000039088 -0.000120274 4 6 -0.002284275 -0.000002075 -0.001763680 5 1 -0.000246338 0.000006239 -0.000195531 6 6 -0.002287890 0.000002980 -0.001769968 7 1 -0.000247512 -0.000006215 -0.000196649 8 6 -0.001121798 0.000002366 -0.000641208 9 8 -0.000743261 -0.000037177 -0.000120937 10 6 0.001422051 -0.000003558 0.000807711 11 1 0.000124330 -0.000001734 0.000072887 12 6 0.001795269 0.000020722 0.001141163 13 1 0.000197903 -0.000004720 0.000135832 14 6 0.001092007 0.000008402 0.000546256 15 1 0.000011803 -0.000007969 0.000077459 16 1 0.000093164 0.000002160 -0.000037886 17 6 0.001085259 -0.000004250 0.000544114 18 1 0.000010569 0.000008143 0.000078725 19 1 0.000091381 -0.000000864 -0.000038913 20 6 0.001796602 -0.000024512 0.001135557 21 1 0.000198208 0.000004291 0.000134940 22 6 0.001422956 -0.000002740 0.000806566 23 1 0.000124546 0.000001025 0.000072791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287890 RMS 0.000755321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 69 Maximum DWI gradient std dev = 0.002851661 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 6.73211 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.121198 0.003109 0.252945 2 6 0 -1.533180 -1.134852 -0.335574 3 8 0 -1.906302 -2.221110 0.067525 4 6 0 -0.544297 -0.675469 -1.360839 5 1 0 0.039599 -1.383050 -1.949825 6 6 0 -0.541672 0.674273 -1.361377 7 1 0 0.045257 1.379004 -1.950763 8 6 0 -1.529007 1.138317 -0.336729 9 8 0 -1.898524 2.226329 0.064973 10 6 0 1.000912 0.713379 1.446072 11 1 0 0.372145 1.214109 2.198680 12 6 0 1.726076 1.406479 0.552986 13 1 0 1.716163 2.508025 0.539121 14 6 0 2.607523 0.767862 -0.453458 15 1 0 2.316391 1.146680 -1.472449 16 1 0 3.657244 1.131057 -0.270134 17 6 0 2.607089 -0.754094 -0.468309 18 1 0 2.304474 -1.113062 -1.491212 19 1 0 3.658534 -1.121044 -0.303749 20 6 0 1.735414 -1.411695 0.534443 21 1 0 1.734493 -2.513035 0.507606 22 6 0 1.006998 -0.735190 1.437556 23 1 0 0.384679 -1.249995 2.186018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409636 0.000000 3 O 2.242256 1.217237 0.000000 4 C 2.356137 1.496693 2.506847 0.000000 5 H 3.382703 2.267387 2.925504 1.090188 0.000000 6 C 2.356141 2.303973 3.505313 1.349746 2.217370 7 H 3.382742 3.379314 4.565401 2.217305 2.762060 8 C 1.409646 2.273173 3.404633 2.303970 3.379334 9 O 2.242237 3.404622 4.447447 3.505325 4.565452 10 C 3.416959 3.607193 4.354711 3.492180 4.105028 11 H 3.386615 3.945925 4.640460 4.132862 4.905703 12 C 4.106214 4.227370 5.156476 3.626545 4.109714 13 H 4.591496 4.959220 5.975732 4.342138 4.913877 14 C 4.841968 4.558469 5.438749 3.583367 3.668757 15 H 4.896625 4.617041 5.616464 3.393556 3.436743 16 H 5.910692 5.663844 6.504159 4.701715 4.714813 17 C 4.842547 4.159859 4.775976 3.276283 3.030261 18 H 4.886154 4.007938 4.624723 2.885131 2.326560 19 H 5.914299 5.191830 5.684662 4.356577 3.984333 20 C 4.117568 3.393712 3.759688 3.054701 3.008022 21 H 4.611093 3.645274 3.678896 3.472839 3.191942 22 C 3.425492 3.123495 3.545738 3.200171 3.581889 23 H 3.403889 3.170153 3.267977 3.711236 4.152347 6 7 8 9 10 6 C 0.000000 7 H 1.090186 0.000000 8 C 1.496686 2.267453 0.000000 9 O 2.506871 2.925651 1.217242 0.000000 10 C 3.203571 3.590936 3.124011 3.550097 0.000000 11 H 3.714901 4.165564 3.169925 3.276162 1.101135 12 C 3.056729 3.015737 3.385125 3.748072 1.343077 13 H 3.474529 3.204081 3.629647 3.656519 2.134221 14 C 3.278797 3.029955 4.154726 4.764490 2.488450 15 H 2.898970 2.332554 4.009615 4.614631 3.230480 16 H 4.362380 3.991547 5.186684 5.672608 3.189972 17 C 3.571065 3.648392 4.550366 5.428432 2.897954 18 H 3.363328 3.394944 4.593160 5.589136 3.696322 19 H 4.688654 4.692406 5.658302 6.497828 3.672865 20 C 3.623605 4.101326 4.232959 5.163441 2.426211 21 H 4.339695 4.903576 4.969477 5.988013 3.439273 22 C 3.495567 4.107975 3.617933 4.369970 1.448607 23 H 4.140646 4.913227 3.966167 4.668691 2.186801 11 12 13 14 15 11 H 0.000000 12 C 2.139730 0.000000 13 H 2.496946 1.101677 0.000000 14 C 3.497126 1.482468 2.192693 0.000000 15 H 4.154736 2.125642 2.501988 1.125435 0.000000 16 H 4.110209 2.117261 2.513709 1.125803 1.801026 17 C 3.997703 2.547019 3.528468 1.522029 2.169274 18 H 4.771260 3.295661 4.192927 2.169481 2.259852 19 H 4.745044 3.294960 4.201592 2.166796 2.882670 20 C 3.394559 2.818251 3.919770 2.546957 3.303095 21 H 4.313620 3.919786 5.021192 3.528471 4.201516 22 C 2.186805 2.426167 3.439265 2.897720 3.704602 23 H 2.464168 3.394554 4.313679 3.997451 4.781207 16 17 18 19 20 16 H 0.000000 17 C 2.167001 0.000000 18 H 2.890863 1.125506 0.000000 19 H 2.252353 1.125730 1.801003 0.000000 20 C 3.287304 1.482487 2.125156 2.117884 0.000000 21 H 4.193001 2.192648 2.506007 2.509555 1.101667 22 C 3.663726 2.488567 3.225509 3.195570 1.343079 23 H 4.734107 3.497209 4.150468 4.115057 2.139703 21 22 23 21 H 0.000000 22 C 2.134194 0.000000 23 H 2.496864 1.101136 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): 1.1804612 0.7353436 0.5895962 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.6343593003 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000276 0.000000 0.000076 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) = -0.857074071329E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.14D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.51D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.37D-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 8 -0.000624691 0.000001300 -0.000045149 2 6 -0.001071534 -0.000000226 -0.000615023 3 8 -0.000738692 0.000035425 -0.000153985 4 6 -0.002178821 -0.000002454 -0.001670916 5 1 -0.000237078 0.000006139 -0.000185629 6 6 -0.002181758 0.000004040 -0.001676017 7 1 -0.000238059 -0.000006025 -0.000186520 8 6 -0.001071579 0.000001875 -0.000618300 9 8 -0.000728511 -0.000033335 -0.000154869 10 6 0.001423872 -0.000004700 0.000836279 11 1 0.000127959 -0.000001593 0.000077847 12 6 0.001680866 0.000015022 0.001066284 13 1 0.000180478 -0.000003909 0.000122933 14 6 0.001024491 0.000007383 0.000514807 15 1 0.000014161 -0.000006805 0.000072411 16 1 0.000087206 0.000001635 -0.000032745 17 6 0.001016571 -0.000004119 0.000511532 18 1 0.000012512 0.000007155 0.000073588 19 1 0.000085318 -0.000000694 -0.000034200 20 6 0.001682606 -0.000018848 0.001061798 21 1 0.000180894 0.000003518 0.000122258 22 6 0.001425457 -0.000001664 0.000835752 23 1 0.000128333 0.000000883 0.000077864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181758 RMS 0.000722549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002768206 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 6.99106 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.124211 0.003115 0.252773 2 6 0 -1.539940 -1.134833 -0.339439 3 8 0 -1.909858 -2.221013 0.066737 4 6 0 -0.557947 -0.675412 -1.371392 5 1 0 0.022389 -1.382863 -1.964067 6 6 0 -0.555339 0.674227 -1.371960 7 1 0 0.027987 1.378840 -1.965076 8 6 0 -1.535767 1.138308 -0.340613 9 8 0 -1.902037 2.226244 0.064181 10 6 0 1.010079 0.713365 1.451511 11 1 0 0.382086 1.213999 2.204803 12 6 0 1.736527 1.406542 0.559673 13 1 0 1.729360 2.508119 0.548106 14 6 0 2.613905 0.767865 -0.450222 15 1 0 2.317183 1.146402 -1.467784 16 1 0 3.664394 1.131325 -0.272303 17 6 0 2.613416 -0.754078 -0.465096 18 1 0 2.305108 -1.112749 -1.486483 19 1 0 3.665558 -1.121262 -0.306054 20 6 0 1.745877 -1.411783 0.541106 21 1 0 1.747728 -2.513158 0.516543 22 6 0 1.016178 -0.735218 1.442993 23 1 0 0.394656 -1.249940 2.192147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409615 0.000000 3 O 2.242165 1.217212 0.000000 4 C 2.356161 1.496765 2.506943 0.000000 5 H 3.382781 2.267555 2.925788 1.090202 0.000000 6 C 2.356164 2.303961 3.505279 1.349641 2.217201 7 H 3.382814 3.379297 4.565353 2.217145 2.761710 8 C 1.409622 2.273145 3.404543 2.303957 3.379313 9 O 2.242148 3.404535 4.447264 3.505289 4.565398 10 C 3.430044 3.622973 4.365112 3.515137 4.127454 11 H 3.399734 3.960349 4.650123 4.152434 4.924688 12 C 4.119356 4.242903 5.167037 3.650775 4.133802 13 H 4.605679 4.974652 5.986678 4.364759 4.936042 14 C 4.850649 4.570226 5.446565 3.604476 3.692332 15 H 4.898306 4.621103 5.618017 3.405095 3.451023 16 H 5.920854 5.676713 6.513479 4.722336 4.737870 17 C 4.851164 4.172665 4.784846 3.299258 3.058710 18 H 4.887640 4.012554 4.626735 2.898550 2.347734 19 H 5.924351 5.205622 5.695058 4.378552 4.011249 20 C 4.130696 3.413012 3.774159 3.083423 3.040911 21 H 4.625269 3.666230 3.696702 3.501107 3.226110 22 C 3.438576 3.141734 3.558561 3.225245 3.607647 23 H 3.417018 3.188234 3.281941 3.733142 4.174969 6 7 8 9 10 6 C 0.000000 7 H 1.090200 0.000000 8 C 1.496759 2.267612 0.000000 9 O 2.506960 2.925913 1.217216 0.000000 10 C 3.228630 3.616688 3.142231 3.562850 0.000000 11 H 3.736757 4.188133 3.187951 3.290003 1.101117 12 C 3.085473 3.048645 3.404464 3.762521 1.342980 13 H 3.502808 3.238214 3.650652 3.674326 2.134162 14 C 3.301890 3.058602 4.167616 4.773385 2.488337 15 H 2.912647 2.354092 4.014449 4.616794 3.227743 16 H 4.384556 4.018732 5.200614 5.683064 3.192431 17 C 3.592140 3.672020 4.562054 5.436153 2.897838 18 H 3.374693 3.409156 4.597020 5.590482 3.693724 19 H 4.709130 4.715378 5.671034 6.506994 3.675114 20 C 3.647856 4.125491 4.248479 5.173970 2.426209 21 H 4.362337 4.925809 4.984903 5.998945 3.439294 22 C 3.518545 4.130460 3.633699 4.380337 1.448621 23 H 4.160260 4.932285 3.980594 4.678342 2.186745 11 12 13 14 15 11 H 0.000000 12 C 2.139634 0.000000 13 H 2.496906 1.101661 0.000000 14 C 3.497029 1.482427 2.192616 0.000000 15 H 4.151754 2.124951 2.502723 1.125507 0.000000 16 H 4.112960 2.117688 2.512567 1.125738 1.801216 17 C 3.997564 2.547031 3.528465 1.522016 2.169092 18 H 4.768371 3.294976 4.193057 2.169309 2.259260 19 H 4.747529 3.295518 4.201293 2.166924 2.882712 20 C 3.394487 2.818402 3.919944 2.546973 3.302475 21 H 4.313571 3.919954 5.021410 3.528458 4.201692 22 C 2.186749 2.426168 3.439286 2.897629 3.702125 23 H 2.464003 3.394479 4.313619 3.997339 4.778458 16 17 18 19 20 16 H 0.000000 17 C 2.167134 0.000000 18 H 2.890979 1.125580 0.000000 19 H 2.252841 1.125664 1.801197 0.000000 20 C 3.287818 1.482445 2.124448 2.118315 0.000000 21 H 4.192630 2.192577 2.506778 2.508408 1.101650 22 C 3.665961 2.488439 3.222685 3.198032 1.342982 23 H 4.736573 3.497101 4.147405 4.117811 2.139609 21 22 23 21 H 0.000000 22 C 2.134138 0.000000 23 H 2.496833 1.101118 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): 1.1776389 0.7298060 0.5867438 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0583906200 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000276 0.000000 0.000082 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) = -0.861667173179E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.03D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.09D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.36D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.51D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=2.32D-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 8 -0.000593191 0.000001265 -0.000056623 2 6 -0.001023958 0.000000425 -0.000593440 3 8 -0.000722382 0.000031927 -0.000183518 4 6 -0.002077968 -0.000002666 -0.001582801 5 1 -0.000227744 0.000006015 -0.000175928 6 6 -0.002080361 0.000004862 -0.001586915 7 1 -0.000228567 -0.000005823 -0.000176634 8 6 -0.001024007 0.000001406 -0.000596133 9 8 -0.000714001 -0.000029683 -0.000184470 10 6 0.001419470 -0.000005388 0.000856999 11 1 0.000130586 -0.000001488 0.000081691 12 6 0.001576424 0.000010528 0.000998416 13 1 0.000165007 -0.000003190 0.000111520 14 6 0.000960895 0.000006469 0.000484675 15 1 0.000015837 -0.000005776 0.000067739 16 1 0.000081647 0.000001146 -0.000028479 17 6 0.000951787 -0.000004034 0.000480325 18 1 0.000013771 0.000006297 0.000068853 19 1 0.000079640 -0.000000531 -0.000030355 20 6 0.001578676 -0.000014381 0.000995062 21 1 0.000165537 0.000002834 0.000111051 22 6 0.001421773 -0.000001002 0.000857133 23 1 0.000131127 0.000000786 0.000081831 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080361 RMS 0.000691704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 69 Maximum DWI gradient std dev = 0.002709986 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 7.25002 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.127205 0.003122 0.252538 2 6 0 -1.546694 -1.134814 -0.343335 3 8 0 -1.913492 -2.220924 0.065773 4 6 0 -0.571548 -0.675358 -1.381838 5 1 0 0.005137 -1.382698 -1.978218 6 6 0 -0.568955 0.674188 -1.382431 7 1 0 0.010683 1.378705 -1.979287 8 6 0 -1.542522 1.138300 -0.344525 9 8 0 -1.905632 2.226168 0.063213 10 6 0 1.019612 0.713347 1.457306 11 1 0 0.392640 1.213895 2.211479 12 6 0 1.746775 1.406585 0.566227 13 1 0 1.741984 2.508178 0.556643 14 6 0 2.620163 0.767866 -0.447042 15 1 0 2.318147 1.146167 -1.463202 16 1 0 3.671374 1.131550 -0.274280 17 6 0 2.619608 -0.754064 -0.461947 18 1 0 2.305871 -1.112466 -1.481845 19 1 0 3.672402 -1.121461 -0.308204 20 6 0 1.756141 -1.411852 0.547642 21 1 0 1.760400 -2.513246 0.525048 22 6 0 1.025729 -0.735243 1.448791 23 1 0 0.405260 -1.249893 2.198839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409593 0.000000 3 O 2.242082 1.217187 0.000000 4 C 2.356181 1.496830 2.507023 0.000000 5 H 3.382847 2.267702 2.926032 1.090214 0.000000 6 C 2.356183 2.303949 3.505246 1.349548 2.217054 7 H 3.382875 3.379281 4.565309 2.217005 2.761409 8 C 1.409599 2.273118 3.404460 2.303945 3.379295 9 O 2.242069 3.404455 4.447099 3.505254 4.565347 10 C 3.443594 3.639221 4.376004 3.538507 4.150349 11 H 3.413655 3.975490 4.660503 4.172633 4.944291 12 C 4.132292 4.258280 5.177532 3.674788 4.157837 13 H 4.619351 4.989664 5.997321 4.386917 4.957930 14 C 4.859192 4.581883 5.454345 3.625433 3.715883 15 H 4.900150 4.625362 5.619772 3.416857 3.465605 16 H 5.930802 5.689412 6.522688 4.742783 4.760897 17 C 4.859635 4.185346 4.793659 3.322029 3.087024 18 H 4.889252 4.017333 4.628912 2.912148 2.369132 19 H 5.934185 5.219231 5.705339 4.400319 4.038071 20 C 4.143623 3.432100 3.788536 3.111825 3.073570 21 H 4.638949 3.686603 3.714010 3.528744 3.259667 22 C 3.452129 3.160496 3.571976 3.250745 3.633896 23 H 3.430963 3.207182 3.296891 3.755729 4.198279 6 7 8 9 10 6 C 0.000000 7 H 1.090212 0.000000 8 C 1.496823 2.267749 0.000000 9 O 2.507037 2.926135 1.217192 0.000000 10 C 3.254102 3.642913 3.160966 3.576196 0.000000 11 H 3.759273 4.211362 3.206824 3.304815 1.101098 12 C 3.113885 3.081304 3.423583 3.776880 1.342895 13 H 3.530433 3.271705 3.671055 3.691626 2.134112 14 C 3.324786 3.087116 4.180392 4.782241 2.488228 15 H 2.926542 2.375881 4.019486 4.619162 3.225352 16 H 4.406537 4.045837 5.214374 5.693426 3.194547 17 C 3.613050 3.695607 4.573637 5.443838 2.897726 18 H 3.386243 3.423633 4.601040 5.591998 3.691431 19 H 4.729421 4.738304 5.683596 6.516060 3.677070 20 C 3.671895 4.149603 4.263850 5.184443 2.426198 21 H 4.384531 4.947776 4.999924 6.009587 3.439299 22 C 3.541938 4.153410 3.649939 4.391202 1.448628 23 H 4.180512 4.951965 3.995750 4.688723 2.186689 11 12 13 14 15 11 H 0.000000 12 C 2.139548 0.000000 13 H 2.496873 1.101645 0.000000 14 C 3.496932 1.482390 2.192548 0.000000 15 H 4.149149 2.124350 2.503360 1.125569 0.000000 16 H 4.115322 2.118060 2.511590 1.125681 1.801381 17 C 3.997431 2.547034 3.528452 1.522003 2.168932 18 H 4.765820 3.294359 4.193145 2.169158 2.258743 19 H 4.749687 3.296010 4.201042 2.167034 2.882735 20 C 3.394413 2.818514 3.920066 2.546979 3.301940 21 H 4.313514 3.920071 5.021557 3.528435 4.201847 22 C 2.186695 2.426160 3.439292 2.897540 3.699966 23 H 2.463853 3.394401 4.313553 3.997229 4.776064 16 17 18 19 20 16 H 0.000000 17 C 2.167249 0.000000 18 H 2.891093 1.125644 0.000000 19 H 2.253266 1.125607 1.801366 0.000000 20 C 3.288247 1.482407 2.123829 2.118692 0.000000 21 H 4.192289 2.192514 2.507457 2.507414 1.101634 22 C 3.667878 2.488317 3.220200 3.200167 1.342897 23 H 4.738680 3.496994 4.144713 4.120191 2.139524 21 22 23 21 H 0.000000 22 C 2.134090 0.000000 23 H 2.496807 1.101099 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): 1.1748081 0.7243060 0.5838950 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.4841307371 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000275 0.000000 0.000088 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.866062147573E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.03D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.25D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.27D-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 8 -0.000563459 0.000001227 -0.000066548 2 6 -0.000978768 0.000001063 -0.000572302 3 8 -0.000706582 0.000028606 -0.000209063 4 6 -0.001981220 -0.000002760 -0.001498757 5 1 -0.000218404 0.000005873 -0.000166473 6 6 -0.001983177 0.000005486 -0.001502041 7 1 -0.000219100 -0.000005611 -0.000167033 8 6 -0.000978857 0.000000944 -0.000574491 9 8 -0.000699744 -0.000026252 -0.000209946 10 6 0.001409371 -0.000005686 0.000870277 11 1 0.000132274 -0.000001415 0.000084483 12 6 0.001480963 0.000006961 0.000936745 13 1 0.000151268 -0.000002579 0.000101422 14 6 0.000901218 0.000005668 0.000455934 15 1 0.000016944 -0.000004871 0.000063432 16 1 0.000076463 0.000000692 -0.000024959 17 6 0.000890900 -0.000003993 0.000450552 18 1 0.000014458 0.000005559 0.000064506 19 1 0.000074320 -0.000000379 -0.000027259 20 6 0.001483769 -0.000010831 0.000934483 21 1 0.000151927 0.000002255 0.000101162 22 6 0.001412443 -0.000000687 0.000871126 23 1 0.000132991 0.000000731 0.000084751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983177 RMS 0.000662489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002671386 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 7.50898 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.130180 0.003128 0.252245 2 6 0 -1.553442 -1.134794 -0.347258 3 8 0 -1.917205 -2.220844 0.064640 4 6 0 -0.585091 -0.675306 -1.392169 5 1 0 -0.012121 -1.382553 -1.992248 6 6 0 -0.582510 0.674156 -1.392782 7 1 0 -0.006621 1.378594 -1.993367 8 6 0 -1.549270 1.138293 -0.348462 9 8 0 -1.909313 2.226102 0.062076 10 6 0 1.029482 0.713326 1.463428 11 1 0 0.403759 1.213798 2.218660 12 6 0 1.756840 1.406611 0.572658 13 1 0 1.754089 2.508209 0.564770 14 6 0 2.626298 0.767866 -0.443919 15 1 0 2.319253 1.145973 -1.458702 16 1 0 3.678193 1.131732 -0.276095 17 6 0 2.625666 -0.754052 -0.458864 18 1 0 2.306730 -1.112211 -1.477295 19 1 0 3.679073 -1.121642 -0.310235 20 6 0 1.766226 -1.411906 0.554063 21 1 0 1.772567 -2.513308 0.533159 22 6 0 1.035624 -0.735265 1.454921 23 1 0 0.416445 -1.249853 2.206050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409573 0.000000 3 O 2.242010 1.217164 0.000000 4 C 2.356198 1.496887 2.507091 0.000000 5 H 3.382903 2.267829 2.926237 1.090224 0.000000 6 C 2.356199 2.303938 3.505212 1.349465 2.216925 7 H 3.382926 3.379268 4.565269 2.216884 2.761153 8 C 1.409577 2.273091 3.404385 2.303933 3.379279 9 O 2.241999 3.404382 4.446953 3.505219 4.565301 10 C 3.457572 3.655902 4.387359 3.562244 4.173649 11 H 3.428317 3.991297 4.671557 4.193403 4.964448 12 C 4.145039 4.273517 5.187978 3.698589 4.181794 13 H 4.632563 5.004300 6.007701 4.408644 4.979545 14 C 4.867602 4.593439 5.462091 3.646223 3.739369 15 H 4.902130 4.629791 5.621708 3.428804 3.480434 16 H 5.940546 5.701948 6.531795 4.763045 4.783851 17 C 4.867963 4.197899 4.802417 3.344580 3.115157 18 H 4.890957 4.022241 4.631226 2.925878 2.390676 19 H 5.943812 5.232662 5.715514 4.421865 4.064745 20 C 4.156368 3.450995 3.802838 3.139919 3.105974 21 H 4.652181 3.706450 3.730879 3.555796 3.292628 22 C 3.466117 3.179738 3.585948 3.276619 3.660563 23 H 3.445666 3.226930 3.312761 3.778936 4.222201 6 7 8 9 10 6 C 0.000000 7 H 1.090222 0.000000 8 C 1.496880 2.267868 0.000000 9 O 2.507100 2.926321 1.217168 0.000000 10 C 3.279937 3.669540 3.180174 3.590096 0.000000 11 H 3.782387 4.235179 3.226475 3.320529 1.101079 12 C 3.141974 3.113689 3.442501 3.791165 1.342820 13 H 3.557450 3.304571 3.690913 3.708476 2.134069 14 C 3.347472 3.115451 4.193053 4.791059 2.488126 15 H 2.940610 2.397846 4.024693 4.621710 3.223280 16 H 4.428314 4.072815 5.227968 5.703703 3.196354 17 C 3.633782 3.719114 4.585111 5.451488 2.897621 18 H 3.397934 3.438317 4.605189 5.593658 3.689417 19 H 4.749515 4.761139 5.695993 6.525033 3.678766 20 C 3.695730 4.173641 4.279087 5.194876 2.426180 21 H 4.406310 4.969481 5.014583 6.019980 3.439293 22 C 3.565703 4.176765 3.666618 4.402541 1.448629 23 H 4.201347 4.972205 4.011585 4.699791 2.186635 11 12 13 14 15 11 H 0.000000 12 C 2.139468 0.000000 13 H 2.496846 1.101629 0.000000 14 C 3.496836 1.482357 2.192486 0.000000 15 H 4.146891 2.123832 2.503904 1.125622 0.000000 16 H 4.117336 2.118382 2.510761 1.125632 1.801522 17 C 3.997303 2.547029 3.528430 1.521991 2.168792 18 H 4.763580 3.293805 4.193194 2.169027 2.258295 19 H 4.751554 3.296444 4.200835 2.167129 2.882735 20 C 3.394337 2.818595 3.920149 2.546978 3.301485 21 H 4.313451 3.920149 5.021650 3.528405 4.201989 22 C 2.186641 2.426144 3.439286 2.897454 3.698102 23 H 2.463717 3.394323 4.313482 3.997121 4.773999 16 17 18 19 20 16 H 0.000000 17 C 2.167348 0.000000 18 H 2.891206 1.125700 0.000000 19 H 2.253633 1.125557 1.801511 0.000000 20 C 3.288598 1.482373 2.123294 2.119020 0.000000 21 H 4.191971 2.192458 2.508053 2.506554 1.101618 22 C 3.669505 2.488204 3.218026 3.202012 1.342821 23 H 4.740463 3.496890 4.142361 4.122240 2.139447 21 22 23 21 H 0.000000 22 C 2.134049 0.000000 23 H 2.496787 1.101080 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): 1.1719758 0.7188466 0.5810499 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.9120456977 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000276 0.000000 0.000095 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.870269172936E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.98D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=9.15D-08 Max=8.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.21D-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 8 -0.000535671 0.000001178 -0.000075218 2 6 -0.000935719 0.000001637 -0.000551488 3 8 -0.000691249 0.000025521 -0.000230785 4 6 -0.001888158 -0.000002761 -0.001418326 5 1 -0.000209103 0.000005715 -0.000157286 6 6 -0.001889782 0.000005947 -0.001420942 7 1 -0.000209700 -0.000005394 -0.000157729 8 6 -0.000935860 0.000000522 -0.000553229 9 8 -0.000685737 -0.000023086 -0.000231518 10 6 0.001394077 -0.000005683 0.000876622 11 1 0.000133105 -0.000001367 0.000086306 12 6 0.001393517 0.000004114 0.000880466 13 1 0.000139073 -0.000002076 0.000092503 14 6 0.000845397 0.000004968 0.000428631 15 1 0.000017596 -0.000004081 0.000059472 16 1 0.000071628 0.000000276 -0.000022069 17 6 0.000833838 -0.000003989 0.000422239 18 1 0.000014686 0.000004935 0.000060525 19 1 0.000069331 -0.000000248 -0.000024792 20 6 0.001396942 -0.000007987 0.000879284 21 1 0.000139862 0.000001779 0.000092443 22 6 0.001397925 -0.000000629 0.000878190 23 1 0.000134003 0.000000708 0.000086702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889782 RMS 0.000634646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002647794 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 7.76794 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.133138 0.003135 0.251894 2 6 0 -1.560182 -1.134773 -0.351204 3 8 0 -1.920997 -2.220773 0.063345 4 6 0 -0.598567 -0.675257 -1.402377 5 1 0 -0.029359 -1.382426 -2.006131 6 6 0 -0.595998 0.674131 -1.403007 7 1 0 -0.023898 1.378506 -2.007293 8 6 0 -1.556011 1.138288 -0.352420 9 8 0 -1.913078 2.226045 0.060778 10 6 0 1.039661 0.713301 1.469846 11 1 0 0.415397 1.213706 2.226300 12 6 0 1.766738 1.406625 0.578977 13 1 0 1.765729 2.508219 0.572527 14 6 0 2.632312 0.767863 -0.440856 15 1 0 2.320472 1.145817 -1.454281 16 1 0 3.684860 1.131874 -0.277779 17 6 0 2.631590 -0.754041 -0.455849 18 1 0 2.307653 -1.111980 -1.472831 19 1 0 3.685578 -1.121809 -0.312179 20 6 0 1.776151 -1.411949 0.560379 21 1 0 1.784282 -2.513349 0.540919 22 6 0 1.045835 -0.735287 1.461353 23 1 0 0.428167 -1.249821 2.213734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409553 0.000000 3 O 2.241945 1.217142 0.000000 4 C 2.356213 1.496938 2.507147 0.000000 5 H 3.382949 2.267936 2.926406 1.090232 0.000000 6 C 2.356212 2.303926 3.505179 1.349390 2.216814 7 H 3.382967 3.379255 4.565231 2.216779 2.760938 8 C 1.409555 2.273065 3.404316 2.303922 3.379264 9 O 2.241937 3.404315 4.446825 3.505184 4.565258 10 C 3.471945 3.672981 4.399152 3.586301 4.197296 11 H 3.443660 4.007717 4.683242 4.214689 4.985096 12 C 4.157620 4.288629 5.198392 3.722185 4.205657 13 H 4.645365 5.018601 6.017855 4.429973 5.000894 14 C 4.875882 4.604896 5.469807 3.666838 3.762755 15 H 4.904223 4.634366 5.623805 3.440900 3.495463 16 H 5.950102 5.714328 6.540814 4.783115 4.806696 17 C 4.876151 4.210327 4.811124 3.366903 3.143070 18 H 4.892728 4.027247 4.633654 2.939695 2.412297 19 H 5.953245 5.245921 5.725594 4.443179 4.091228 20 C 4.168952 3.469716 3.817086 3.167714 3.138106 21 H 4.665019 3.725828 3.747369 3.582311 3.325018 22 C 3.480506 3.199418 3.600443 3.302819 3.687584 23 H 3.461069 3.247410 3.329488 3.802705 4.246666 6 7 8 9 10 6 C 0.000000 7 H 1.090230 0.000000 8 C 1.496931 2.267968 0.000000 9 O 2.507151 2.926472 1.217146 0.000000 10 C 3.306086 3.696505 3.199810 3.604516 0.000000 11 H 3.806039 4.259513 3.246834 3.337081 1.101060 12 C 3.169752 3.145785 3.461238 3.805395 1.342754 13 H 3.583904 3.336838 3.710282 3.724933 2.134031 14 C 3.369941 3.143575 4.205602 4.799844 2.488031 15 H 2.954812 2.419925 4.030047 4.624418 3.221501 16 H 4.449878 4.099626 5.241407 5.713908 3.197886 17 C 3.654327 3.742506 4.596478 5.459105 2.897522 18 H 3.409729 3.453158 4.609439 5.595439 3.687656 19 H 4.769402 4.783847 5.708232 6.533924 3.680233 20 C 3.719368 4.197589 4.294207 5.205287 2.426157 21 H 4.427709 4.990935 5.028923 6.030163 3.439279 22 C 3.589795 4.200470 3.683701 4.414324 1.448626 23 H 4.222715 4.992948 4.028048 4.711506 2.186582 11 12 13 14 15 11 H 0.000000 12 C 2.139396 0.000000 13 H 2.496823 1.101614 0.000000 14 C 3.496743 1.482327 2.192430 0.000000 15 H 4.144949 2.123389 2.504362 1.125666 0.000000 16 H 4.119041 2.118658 2.510062 1.125591 1.801641 17 C 3.997183 2.547020 3.528401 1.521979 2.168669 18 H 4.761619 3.293307 4.193210 2.168913 2.257909 19 H 4.753167 3.296828 4.200670 2.167207 2.882714 20 C 3.394262 2.818650 3.920201 2.546971 3.301107 21 H 4.313386 3.920198 5.021702 3.528370 4.202121 22 C 2.186589 2.426123 3.439272 2.897373 3.696509 23 H 2.463593 3.394246 4.313409 3.997017 4.772236 16 17 18 19 20 16 H 0.000000 17 C 2.167433 0.000000 18 H 2.891319 1.125747 0.000000 19 H 2.253945 1.125515 1.801634 0.000000 20 C 3.288877 1.482342 2.122833 2.119304 0.000000 21 H 4.191672 2.192405 2.508574 2.505811 1.101602 22 C 3.670875 2.488099 3.216134 3.203601 1.342754 23 H 4.741957 3.496790 4.140317 4.123996 2.139375 21 22 23 21 H 0.000000 22 C 2.134012 0.000000 23 H 2.496770 1.101061 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): 1.1691490 0.7134297 0.5782080 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3425127119 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000276 0.000000 0.000101 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874296792122E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.93D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=9.05D-08 Max=7.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000509860 0.000001143 -0.000082857 2 6 -0.000894605 0.000002171 -0.000530894 3 8 -0.000676300 0.000022666 -0.000248890 4 6 -0.001798420 -0.000002712 -0.001341121 5 1 -0.000199880 0.000005549 -0.000148387 6 6 -0.001799840 0.000006287 -0.001343241 7 1 -0.000200403 -0.000005175 -0.000148743 8 6 -0.000894832 0.000000092 -0.000532244 9 8 -0.000671916 -0.000020178 -0.000249401 10 6 0.001374075 -0.000005437 0.000876585 11 1 0.000133133 -0.000001337 0.000087234 12 6 0.001313187 0.000001823 0.000828845 13 1 0.000128226 -0.000001676 0.000084615 14 6 0.000793353 0.000004362 0.000402803 15 1 0.000017896 -0.000003389 0.000055835 16 1 0.000067121 -0.000000108 -0.000019693 17 6 0.000780499 -0.000004023 0.000395405 18 1 0.000014558 0.000004414 0.000056886 19 1 0.000064652 -0.000000134 -0.000022843 20 6 0.001317266 -0.000005685 0.000828701 21 1 0.000129153 0.000001402 0.000084750 22 6 0.001378714 -0.000000767 0.000878893 23 1 0.000134223 0.000000711 0.000087762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799840 RMS 0.000607959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002636760 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 8.02691 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.136085 0.003141 0.251486 2 6 0 -1.566916 -1.134752 -0.355169 3 8 0 -1.924873 -2.220710 0.061897 4 6 0 -0.611970 -0.675210 -1.412457 5 1 0 -0.046551 -1.382315 -2.019847 6 6 0 -0.609411 0.674111 -1.413102 7 1 0 -0.041128 1.378438 -2.021045 8 6 0 -1.562747 1.138284 -0.356395 9 8 0 -1.916931 2.225997 0.059328 10 6 0 1.050123 0.713274 1.476530 11 1 0 0.427506 1.213620 2.234352 12 6 0 1.776490 1.406628 0.585195 13 1 0 1.776955 2.508214 0.579952 14 6 0 2.638212 0.767859 -0.437850 15 1 0 2.321784 1.145698 -1.449937 16 1 0 3.691386 1.131976 -0.279354 17 6 0 2.637385 -0.754033 -0.452902 18 1 0 2.308614 -1.111769 -1.468447 19 1 0 3.691926 -1.121964 -0.314065 20 6 0 1.785935 -1.411982 0.566602 21 1 0 1.795599 -2.513376 0.548366 22 6 0 1.056336 -0.735307 1.468057 23 1 0 0.440381 -1.249795 2.221844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409534 0.000000 3 O 2.241889 1.217120 0.000000 4 C 2.356224 1.496983 2.507191 0.000000 5 H 3.382986 2.268027 2.926543 1.090238 0.000000 6 C 2.356223 2.303915 3.505146 1.349323 2.216718 7 H 3.382999 3.379245 4.565195 2.216689 2.760759 8 C 1.409534 2.273040 3.404254 2.303910 3.379252 9 O 2.241883 3.404255 4.446715 3.505150 4.565217 10 C 3.486681 3.690422 4.411355 3.610636 4.221238 11 H 3.459626 4.024697 4.695515 4.236437 5.006178 12 C 4.170057 4.303633 5.208791 3.745584 4.229412 13 H 4.657806 5.032606 6.027821 4.450937 5.021987 14 C 4.884044 4.616261 5.477502 3.687274 3.786016 15 H 4.906411 4.639068 5.626050 3.453118 3.510650 16 H 5.959486 5.726565 6.549757 4.802990 4.829405 17 C 4.884208 4.222635 4.819788 3.388992 3.170737 18 H 4.894542 4.032325 4.636175 2.953563 2.433936 19 H 5.962501 5.259018 5.735592 4.464255 4.117486 20 C 4.181401 3.488284 3.831300 3.195224 3.169953 21 H 4.677513 3.744794 3.763537 3.608333 3.356864 22 C 3.495268 3.219497 3.615427 3.329297 3.714897 23 H 3.477116 3.268558 3.347009 3.826975 4.271605 6 7 8 9 10 6 C 0.000000 7 H 1.090237 0.000000 8 C 1.496975 2.268051 0.000000 9 O 2.507192 2.926593 1.217125 0.000000 10 C 3.332501 3.723749 3.219835 3.619420 0.000000 11 H 3.830167 4.284295 3.267836 3.354403 1.101041 12 C 3.197232 3.177580 3.479814 3.819589 1.342694 13 H 3.609840 3.368532 3.729218 3.741055 2.133997 14 C 3.392191 3.171462 4.218045 4.808605 2.487943 15 H 2.969117 2.442066 4.035526 4.627271 3.219988 16 H 4.471228 4.126244 5.254701 5.724055 3.199173 17 C 3.674679 3.765759 4.607742 5.466695 2.897430 18 H 3.421593 3.468109 4.613766 5.597322 3.686119 19 H 4.789078 4.806400 5.720323 6.542747 3.681501 20 C 3.742819 4.221436 4.309229 5.215691 2.426129 21 H 4.448764 5.012151 5.042985 6.040173 3.439258 22 C 3.614173 4.224474 3.701157 4.426528 1.448619 23 H 4.244562 5.014136 4.045091 4.723825 2.186531 11 12 13 14 15 11 H 0.000000 12 C 2.139329 0.000000 13 H 2.496803 1.101599 0.000000 14 C 3.496654 1.482299 2.192378 0.000000 15 H 4.143294 2.123014 2.504743 1.125703 0.000000 16 H 4.120473 2.118892 2.509479 1.125557 1.801738 17 C 3.997069 2.547006 3.528369 1.521967 2.168562 18 H 4.759908 3.292859 4.193194 2.168816 2.257581 19 H 4.754558 3.297171 4.200544 2.167272 2.882669 20 C 3.394187 2.818687 3.920229 2.546960 3.300801 21 H 4.313320 3.920223 5.021724 3.528331 4.202250 22 C 2.186538 2.426098 3.439251 2.897296 3.695163 23 H 2.463480 3.394170 4.313336 3.996919 4.770748 16 17 18 19 20 16 H 0.000000 17 C 2.167503 0.000000 18 H 2.891434 1.125787 0.000000 19 H 2.254207 1.125480 1.801736 0.000000 20 C 3.289090 1.482313 2.122438 2.119549 0.000000 21 H 4.191387 2.192357 2.509028 2.505169 1.101587 22 C 3.672013 2.488002 3.214496 3.204965 1.342694 23 H 4.743191 3.496695 4.138550 4.125496 2.139310 21 22 23 21 H 0.000000 22 C 2.133980 0.000000 23 H 2.496754 1.101042 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): 1.1663348 0.7080563 0.5753684 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7758260084 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000277 0.000000 0.000106 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) = -0.878152173713E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.88D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.95D-08 Max=7.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.09D-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 8 -0.000486028 0.000001073 -0.000089594 2 6 -0.000855262 0.000002653 -0.000510435 3 8 -0.000661618 0.000020057 -0.000263582 4 6 -0.001711740 -0.000002607 -0.001266906 5 1 -0.000190762 0.000005372 -0.000139773 6 6 -0.001713025 0.000006516 -0.001268612 7 1 -0.000191239 -0.000004959 -0.000140062 8 6 -0.000855561 -0.000000274 -0.000511500 9 8 -0.000658200 -0.000017556 -0.000263830 10 6 0.001349783 -0.000005018 0.000870720 11 1 0.000132441 -0.000001317 0.000087361 12 6 0.001239153 -0.000000043 0.000781240 13 1 0.000118557 -0.000001362 0.000077621 14 6 0.000744956 0.000003832 0.000378457 15 1 0.000017941 -0.000002783 0.000052492 16 1 0.000062928 -0.000000456 -0.000017725 17 6 0.000730759 -0.000004081 0.000370047 18 1 0.000014163 0.000003984 0.000053559 19 1 0.000060264 -0.000000041 -0.000021313 20 6 0.001243910 -0.000003792 0.000782098 21 1 0.000119629 0.000001110 0.000077943 22 6 0.001355229 -0.000001044 0.000873775 23 1 0.000133725 0.000000734 0.000088018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713025 RMS 0.000582247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002635997 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 8.28587 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.139025 0.003148 0.251021 2 6 0 -1.573644 -1.134731 -0.359151 3 8 0 -1.928833 -2.220655 0.060304 4 6 0 -0.625294 -0.675164 -1.422404 5 1 0 -0.063679 -1.382219 -2.033380 6 6 0 -0.622745 0.674097 -1.423061 7 1 0 -0.058291 1.378389 -2.034609 8 6 0 -1.569478 1.138281 -0.360384 9 8 0 -1.920873 2.225958 0.057735 10 6 0 1.060844 0.713246 1.483450 11 1 0 0.440044 1.213539 2.242768 12 6 0 1.786115 1.406623 0.591320 13 1 0 1.787817 2.508198 0.587082 14 6 0 2.644006 0.767853 -0.434901 15 1 0 2.323173 1.145614 -1.445662 16 1 0 3.697783 1.132042 -0.280842 17 6 0 2.643059 -0.754027 -0.450023 18 1 0 2.309592 -1.111574 -1.464138 19 1 0 3.698127 -1.122110 -0.315919 20 6 0 1.795598 -1.412009 0.572741 21 1 0 1.806569 -2.513392 0.555536 22 6 0 1.067104 -0.735325 1.475004 23 1 0 0.453046 -1.249774 2.230336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409515 0.000000 3 O 2.241841 1.217100 0.000000 4 C 2.356234 1.497022 2.507225 0.000000 5 H 3.383015 2.268102 2.926651 1.090244 0.000000 6 C 2.356231 2.303903 3.505113 1.349263 2.216637 7 H 3.383024 3.379235 4.565162 2.216612 2.760614 8 C 1.409513 2.273016 3.404198 2.303899 3.379240 9 O 2.241837 3.404202 4.446620 3.505116 4.565180 10 C 3.501754 3.708197 4.423944 3.635207 4.245423 11 H 3.476161 4.042189 4.708334 4.258594 5.027637 12 C 4.182375 4.318547 5.219191 3.768794 4.253049 13 H 4.669936 5.046356 6.037634 4.471569 5.042836 14 C 4.892100 4.627541 5.485185 3.707531 3.809134 15 H 4.908684 4.643885 5.628433 3.465434 3.525963 16 H 5.968719 5.738670 6.558640 4.822671 4.851957 17 C 4.892147 4.234829 4.828418 3.410847 3.198136 18 H 4.896383 4.037457 4.638774 2.967449 2.455545 19 H 5.971597 5.271964 5.745522 4.485091 4.143490 20 C 4.193737 3.506722 3.845502 3.222462 3.201509 21 H 4.689713 3.763403 3.779441 3.633908 3.388195 22 C 3.510376 3.239938 3.630870 3.356010 3.742446 23 H 3.493756 3.290312 3.365263 3.851688 4.296954 6 7 8 9 10 6 C 0.000000 7 H 1.090242 0.000000 8 C 1.497014 2.268120 0.000000 9 O 2.507222 2.926685 1.217104 0.000000 10 C 3.359138 3.751215 3.240212 3.634776 0.000000 11 H 3.854714 4.309462 3.289414 3.372431 1.101022 12 C 3.224427 3.209070 3.498250 3.833768 1.342641 13 H 3.635301 3.399683 3.747772 3.756894 2.133968 14 C 3.414222 3.199098 4.230392 4.817352 2.487861 15 H 2.983501 2.464227 4.041116 4.630256 3.218713 16 H 4.492365 4.152647 5.267866 5.734159 3.200245 17 C 3.694837 3.788852 4.618911 5.474267 2.897346 18 H 3.433498 3.483134 4.618150 5.599290 3.684781 19 H 4.808540 4.828775 5.732278 6.551514 3.682597 20 C 3.766091 4.245173 4.324169 5.226106 2.426100 21 H 4.469507 5.033141 5.056809 6.050047 3.439233 22 C 3.638797 4.248728 3.718954 4.439128 1.448609 23 H 4.266839 5.035718 4.062664 4.736707 2.186482 11 12 13 14 15 11 H 0.000000 12 C 2.139268 0.000000 13 H 2.496784 1.101584 0.000000 14 C 3.496569 1.482274 2.192329 0.000000 15 H 4.141896 2.122700 2.505052 1.125733 0.000000 16 H 4.121664 2.119089 2.508997 1.125528 1.801816 17 C 3.996963 2.546990 3.528333 1.521956 2.168470 18 H 4.758415 3.292454 4.193149 2.168734 2.257305 19 H 4.755758 3.297478 4.200455 2.167323 2.882601 20 C 3.394115 2.818708 3.920240 2.546946 3.300563 21 H 4.313253 3.920231 5.021723 3.528291 4.202380 22 C 2.186490 2.426070 3.439226 2.897223 3.694040 23 H 2.463378 3.394096 4.313264 3.996825 4.769509 16 17 18 19 20 16 H 0.000000 17 C 2.167561 0.000000 18 H 2.891553 1.125819 0.000000 19 H 2.254425 1.125450 1.801818 0.000000 20 C 3.289241 1.482287 2.122104 2.119758 0.000000 21 H 4.191110 2.192311 2.509424 2.504614 1.101572 22 C 3.672946 2.487913 3.213082 3.206133 1.342640 23 H 4.744194 3.496605 4.137028 4.126774 2.139249 21 22 23 21 H 0.000000 22 C 2.133952 0.000000 23 H 2.496740 1.101022 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): 1.1635398 0.7027267 0.5725299 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.2122043969 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000278 0.000000 0.000112 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.881841356986E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.86D-08 Max=7.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.48D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.03D-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 8 -0.000464104 0.000001028 -0.000095548 2 6 -0.000817508 0.000003065 -0.000490096 3 8 -0.000647077 0.000017689 -0.000275079 4 6 -0.001627887 -0.000002475 -0.001195429 5 1 -0.000181776 0.000005191 -0.000131452 6 6 -0.001629099 0.000006656 -0.001196835 7 1 -0.000182221 -0.000004750 -0.000131694 8 6 -0.000817921 -0.000000627 -0.000490898 9 8 -0.000644496 -0.000015194 -0.000275046 10 6 0.001321647 -0.000004484 0.000859636 11 1 0.000131089 -0.000001306 0.000086773 12 6 0.001170628 -0.000001569 0.000737041 13 1 0.000109915 -0.000001123 0.000071397 14 6 0.000700076 0.000003372 0.000355592 15 1 0.000017814 -0.000002251 0.000049414 16 1 0.000059030 -0.000000773 -0.000016069 17 6 0.000684468 -0.000004158 0.000346145 18 1 0.000013581 0.000003636 0.000050517 19 1 0.000056150 0.000000027 -0.000020108 20 6 0.001176073 -0.000002221 0.000738841 21 1 0.000111133 0.000000889 0.000071904 22 6 0.001327919 -0.000001394 0.000863440 23 1 0.000132568 0.000000772 0.000087555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629099 RMS 0.000557362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002645053 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 8.54484 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.141965 0.003154 0.250499 2 6 0 -1.580370 -1.134709 -0.363145 3 8 0 -1.932880 -2.220607 0.058574 4 6 0 -0.638537 -0.675119 -1.432213 5 1 0 -0.080725 -1.382135 -2.046716 6 6 0 -0.635998 0.674087 -1.432881 7 1 0 -0.075372 1.378357 -2.047973 8 6 0 -1.576208 1.138279 -0.364384 9 8 0 -1.924907 2.225926 0.056006 10 6 0 1.071800 0.713216 1.490576 11 1 0 0.452970 1.213462 2.251503 12 6 0 1.795629 1.406611 0.597362 13 1 0 1.798360 2.508173 0.593947 14 6 0 2.649704 0.767846 -0.432006 15 1 0 2.324629 1.145563 -1.441452 16 1 0 3.704066 1.132071 -0.282258 17 6 0 2.648619 -0.754023 -0.447210 18 1 0 2.310568 -1.111392 -1.459898 19 1 0 3.704192 -1.122251 -0.317762 20 6 0 1.805158 -1.412029 0.578805 21 1 0 1.817240 -2.513400 0.562462 22 6 0 1.078117 -0.735344 1.482165 23 1 0 0.466123 -1.249757 2.239165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409497 0.000000 3 O 2.241799 1.217080 0.000000 4 C 2.356241 1.497057 2.507250 0.000000 5 H 3.383036 2.268163 2.926732 1.090248 0.000000 6 C 2.356238 2.303891 3.505081 1.349208 2.216567 7 H 3.383041 3.379226 4.565131 2.216547 2.760497 8 C 1.409494 2.272993 3.404148 2.303887 3.379230 9 O 2.241798 3.404154 4.446541 3.505083 4.565145 10 C 3.517139 3.726274 4.436897 3.659976 4.269806 11 H 3.493214 4.060143 4.721657 4.281108 5.049420 12 C 4.194598 4.333388 5.229606 3.791825 4.276559 13 H 4.681799 5.059885 6.047325 4.491897 5.063453 14 C 4.900067 4.638748 5.492868 3.727612 3.832094 15 H 4.911035 4.648807 5.630947 3.477833 3.541374 16 H 5.977822 5.750660 6.567479 4.842161 4.874339 17 C 4.899981 4.246921 4.837026 3.432470 3.225254 18 H 4.898237 4.042624 4.641441 2.981329 2.477083 19 H 5.980552 5.284771 5.755397 4.505688 4.169223 20 C 4.205985 3.525050 3.859711 3.249442 3.232771 21 H 4.701667 3.781704 3.795133 3.659077 3.419041 22 C 3.525806 3.260707 3.646741 3.382917 3.770180 23 H 3.510940 3.312610 3.384190 3.876790 4.322655 6 7 8 9 10 6 C 0.000000 7 H 1.090246 0.000000 8 C 1.497048 2.268175 0.000000 9 O 2.507244 2.926752 1.217084 0.000000 10 C 3.385958 3.778855 3.260906 3.650553 0.000000 11 H 3.879621 4.334954 3.311507 3.391104 1.101003 12 C 3.251352 3.240253 3.516566 3.847951 1.342593 13 H 3.660329 3.430320 3.765995 3.772501 2.133941 14 C 3.436041 3.226470 4.242655 4.826098 2.487787 15 H 2.997946 2.486376 4.046808 4.633370 3.217653 16 H 4.513296 4.178822 5.280916 5.744238 3.201125 17 C 3.714802 3.811773 4.629992 5.481830 2.897268 18 H 3.445420 3.498199 4.622575 5.601331 3.683617 19 H 4.827791 4.850956 5.744109 6.560239 3.683545 20 C 3.789196 4.268795 4.339046 5.236547 2.426068 21 H 4.489971 5.053922 5.070433 6.059816 3.439204 22 C 3.663629 4.273189 3.737064 4.452101 1.448598 23 H 4.289495 5.057643 4.080723 4.750114 2.186434 11 12 13 14 15 11 H 0.000000 12 C 2.139210 0.000000 13 H 2.496766 1.101570 0.000000 14 C 3.496489 1.482250 2.192283 0.000000 15 H 4.140729 2.122440 2.505297 1.125755 0.000000 16 H 4.122644 2.119254 2.508606 1.125506 1.801876 17 C 3.996864 2.546971 3.528295 1.521945 2.168390 18 H 4.757112 3.292085 4.193076 2.168665 2.257074 19 H 4.756797 3.297758 4.200403 2.167363 2.882508 20 C 3.394045 2.818718 3.920237 2.546930 3.300389 21 H 4.313188 3.920226 5.021707 3.528248 4.202514 22 C 2.186443 2.426040 3.439198 2.897156 3.693121 23 H 2.463286 3.394024 4.313194 3.996737 4.768495 16 17 18 19 20 16 H 0.000000 17 C 2.167608 0.000000 18 H 2.891677 1.125845 0.000000 19 H 2.254601 1.125425 1.801882 0.000000 20 C 3.289335 1.482263 2.121822 2.119937 0.000000 21 H 4.190838 2.192268 2.509769 2.504132 1.101558 22 C 3.673695 2.487833 3.211866 3.207133 1.342592 23 H 4.744993 3.496520 4.135721 4.127859 2.139192 21 22 23 21 H 0.000000 22 C 2.133926 0.000000 23 H 2.496726 1.101003 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): 1.1607703 0.6974406 0.5696911 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6517992633 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000280 0.000000 0.000117 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) = -0.885369482685E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.85D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.79D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.77D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000443996 0.000000983 -0.000100780 2 6 -0.000781188 0.000003413 -0.000469862 3 8 -0.000632584 0.000015562 -0.000283580 4 6 -0.001546670 -0.000002324 -0.001126538 5 1 -0.000172934 0.000005009 -0.000123420 6 6 -0.001547878 0.000006717 -0.001127730 7 1 -0.000173370 -0.000004542 -0.000123634 8 6 -0.000781754 -0.000000943 -0.000470445 9 8 -0.000630723 -0.000013097 -0.000283265 10 6 0.001290077 -0.000003867 0.000843892 11 1 0.000129143 -0.000001299 0.000085556 12 6 0.001106935 -0.000002826 0.000695743 13 1 0.000102154 -0.000000946 0.000065836 14 6 0.000658562 0.000002966 0.000334191 15 1 0.000017584 -0.000001782 0.000046570 16 1 0.000055414 -0.000001059 -0.000014643 17 6 0.000641455 -0.000004253 0.000323663 18 1 0.000012883 0.000003363 0.000047725 19 1 0.000052291 0.000000070 -0.000019151 20 6 0.001113090 -0.000000898 0.000698445 21 1 0.000103518 0.000000726 0.000066516 22 6 0.001297165 -0.000001795 0.000848449 23 1 0.000130825 0.000000820 0.000086459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547878 RMS 0.000533188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 69 Maximum DWI gradient std dev = 0.002663236 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 8.80381 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.144913 0.003161 0.249920 2 6 0 -1.587095 -1.134687 -0.367148 3 8 0 -1.937019 -2.220566 0.056715 4 6 0 -0.651695 -0.675075 -1.441881 5 1 0 -0.097676 -1.382062 -2.059845 6 6 0 -0.649167 0.674081 -1.442559 7 1 0 -0.092359 1.378340 -2.061128 8 6 0 -1.582939 1.138279 -0.368392 9 8 0 -1.929035 2.225902 0.054150 10 6 0 1.082972 0.713185 1.497882 11 1 0 0.466244 1.213390 2.260514 12 6 0 1.805049 1.406595 0.603328 13 1 0 1.808627 2.508142 0.600578 14 6 0 2.655318 0.767836 -0.429160 15 1 0 2.326147 1.145545 -1.437300 16 1 0 3.710248 1.132064 -0.283611 17 6 0 2.654075 -0.754020 -0.444459 18 1 0 2.311531 -1.111218 -1.455719 19 1 0 3.710131 -1.122390 -0.319610 20 6 0 1.814633 -1.412046 0.584802 21 1 0 1.827654 -2.513403 0.569177 22 6 0 1.089354 -0.735361 1.489514 23 1 0 0.479574 -1.249745 2.248290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409480 0.000000 3 O 2.241764 1.217061 0.000000 4 C 2.356246 1.497087 2.507267 0.000000 5 H 3.383051 2.268212 2.926790 1.090251 0.000000 6 C 2.356242 2.303880 3.505049 1.349159 2.216508 7 H 3.383052 3.379218 4.565102 2.216492 2.760407 8 C 1.409474 2.272970 3.404104 2.303876 3.379221 9 O 2.241764 3.404111 4.446475 3.505050 4.565112 10 C 3.532815 3.744626 4.450191 3.684907 4.294346 11 H 3.510739 4.078514 4.735447 4.303930 5.071477 12 C 4.206748 4.348170 5.240053 3.814685 4.299937 13 H 4.693439 5.073227 6.056924 4.511950 5.083850 14 C 4.907963 4.649894 5.500562 3.747523 3.854889 15 H 4.913464 4.653831 5.633592 3.490303 3.556862 16 H 5.986818 5.762550 6.576288 4.861469 4.896541 17 C 4.907726 4.258921 4.845625 3.453867 3.252083 18 H 4.900096 4.047817 4.644166 2.995182 2.498520 19 H 5.989389 5.297454 5.765233 4.526048 4.194668 20 C 4.218171 3.543289 3.873948 3.276179 3.263738 21 H 4.713418 3.799746 3.810660 3.683880 3.449432 22 C 3.541538 3.281773 3.663015 3.409980 3.798053 23 H 3.528624 3.335398 3.403736 3.902227 4.348650 6 7 8 9 10 6 C 0.000000 7 H 1.090249 0.000000 8 C 1.497078 2.268218 0.000000 9 O 2.507259 2.926797 1.217066 0.000000 10 C 3.412920 3.806623 3.281884 3.666723 0.000000 11 H 3.904836 4.360714 3.334058 3.410364 1.100984 12 C 3.278019 3.271128 3.534784 3.862156 1.342550 13 H 3.684961 3.460474 3.783933 3.787923 2.133916 14 C 3.457657 3.253577 4.254850 4.834857 2.487720 15 H 3.012440 2.508490 4.052600 4.636611 3.216785 16 H 4.534028 4.204763 5.293869 5.754309 3.201836 17 C 3.734580 3.834511 4.640999 5.489394 2.897196 18 H 3.457340 3.513276 4.627030 5.603434 3.682603 19 H 4.846835 4.872932 5.755831 6.568939 3.684370 20 C 3.812143 4.292298 4.353876 5.247029 2.426036 21 H 4.510186 5.074506 5.083892 6.069512 3.439173 22 C 3.688636 4.297817 3.755461 4.465425 1.448584 23 H 4.312486 5.079865 4.099225 4.764008 2.186389 11 12 13 14 15 11 H 0.000000 12 C 2.139157 0.000000 13 H 2.496749 1.101556 0.000000 14 C 3.496414 1.482229 2.192239 0.000000 15 H 4.139766 2.122228 2.505483 1.125772 0.000000 16 H 4.123438 2.119389 2.508295 1.125488 1.801920 17 C 3.996772 2.546951 3.528256 1.521934 2.168321 18 H 4.755972 3.291745 4.192975 2.168608 2.256885 19 H 4.757700 3.298017 4.200385 2.167392 2.882390 20 C 3.393977 2.818718 3.920225 2.546911 3.300275 21 H 4.313125 3.920212 5.021679 3.528205 4.202658 22 C 2.186399 2.426009 3.439167 2.897094 3.692384 23 H 2.463202 3.393955 4.313126 3.996654 4.767685 16 17 18 19 20 16 H 0.000000 17 C 2.167645 0.000000 18 H 2.891810 1.125866 0.000000 19 H 2.254742 1.125406 1.801930 0.000000 20 C 3.289376 1.482242 2.121587 2.120088 0.000000 21 H 4.190565 2.192226 2.510072 2.503713 1.101544 22 C 3.674280 2.487760 3.210822 3.207989 1.342548 23 H 4.745608 3.496441 4.134603 4.128781 2.139140 21 22 23 21 H 0.000000 22 C 2.133902 0.000000 23 H 2.496712 1.100984 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): 1.1580325 0.6921970 0.5668506 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.0947048390 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000282 0.000000 0.000122 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) = -0.888741006743E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.75D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.69D-08 Max=7.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.97D-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 8 -0.000425585 0.000000906 -0.000105335 2 6 -0.000746228 0.000003719 -0.000449698 3 8 -0.000618012 0.000013652 -0.000289314 4 6 -0.001467956 -0.000002156 -0.001060119 5 1 -0.000164258 0.000004826 -0.000115687 6 6 -0.001469227 0.000006724 -0.001061168 7 1 -0.000164693 -0.000004341 -0.000115873 8 6 -0.000746921 -0.000001217 -0.000450141 9 8 -0.000616792 -0.000011245 -0.000288736 10 6 0.001255462 -0.000003201 0.000824068 11 1 0.000126660 -0.000001292 0.000083786 12 6 0.001047469 -0.000003864 0.000656918 13 1 0.000095147 -0.000000815 0.000060833 14 6 0.000620262 0.000002609 0.000314227 15 1 0.000017312 -0.000001364 0.000043935 16 1 0.000052071 -0.000001324 -0.000013379 17 6 0.000601550 -0.000004362 0.000302563 18 1 0.000012124 0.000003157 0.000045159 19 1 0.000048674 0.000000094 -0.000018377 20 6 0.001054339 0.000000222 0.000660468 21 1 0.000096666 0.000000608 0.000061686 22 6 0.001263385 -0.000002213 0.000829374 23 1 0.000128554 0.000000876 0.000084812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469227 RMS 0.000509640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002689080 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 9.06278 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.147878 0.003167 0.249283 2 6 0 -1.593824 -1.134666 -0.371157 3 8 0 -1.941251 -2.220531 0.054735 4 6 0 -0.664766 -0.675032 -1.451405 5 1 0 -0.114521 -1.381998 -2.072759 6 6 0 -0.662251 0.674080 -1.452092 7 1 0 -0.109242 1.378337 -2.074066 8 6 0 -1.589675 1.138279 -0.372405 9 8 0 -1.933261 2.225884 0.052175 10 6 0 1.094338 0.713154 1.505340 11 1 0 0.479830 1.213323 2.269758 12 6 0 1.814393 1.406575 0.609224 13 1 0 1.818653 2.508107 0.607001 14 6 0 2.660862 0.767825 -0.426359 15 1 0 2.327726 1.145558 -1.433199 16 1 0 3.716345 1.132023 -0.284906 17 6 0 2.659438 -0.754019 -0.441768 18 1 0 2.312470 -1.111049 -1.451596 19 1 0 3.715957 -1.122531 -0.321479 20 6 0 1.824040 -1.412060 0.590739 21 1 0 1.837852 -2.513401 0.575705 22 6 0 1.100797 -0.735378 1.497024 23 1 0 0.493366 -1.249737 2.257671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409463 0.000000 3 O 2.241735 1.217043 0.000000 4 C 2.356250 1.497113 2.507278 0.000000 5 H 3.383061 2.268250 2.926826 1.090253 0.000000 6 C 2.356245 2.303868 3.505017 1.349114 2.216459 7 H 3.383058 3.379210 4.565074 2.216447 2.760340 8 C 1.409456 2.272949 3.404065 2.303865 3.379213 9 O 2.241737 3.404074 4.446423 3.505017 4.565082 10 C 3.548763 3.763229 4.463806 3.709966 4.319003 11 H 3.528689 4.097258 4.749664 4.327013 5.093760 12 C 4.218850 4.362911 5.250544 3.837383 4.323179 13 H 4.704897 5.086412 6.066457 4.531753 5.104037 14 C 4.915808 4.660995 5.508282 3.767275 3.877515 15 H 4.915977 4.658960 5.636370 3.502840 3.572414 16 H 5.995730 5.774358 6.585087 4.880605 4.918561 17 C 4.915401 4.270845 4.854227 3.475046 3.278618 18 H 4.901955 4.053028 4.646948 3.008994 2.519830 19 H 5.998127 5.310027 5.775045 4.546177 4.219818 20 C 4.230318 3.561458 3.888231 3.302684 3.294411 21 H 4.725009 3.817573 3.826069 3.708353 3.479396 22 C 3.557554 3.303107 3.679665 3.437163 3.826024 23 H 3.546767 3.358622 3.423847 3.927952 4.374888 6 7 8 9 10 6 C 0.000000 7 H 1.090251 0.000000 8 C 1.497104 2.268250 0.000000 9 O 2.507266 2.926822 1.217047 0.000000 10 C 3.439991 3.834478 3.303117 3.683258 0.000000 11 H 3.930305 4.386689 3.357009 3.430154 1.100965 12 C 3.304442 3.301699 3.552922 3.876401 1.342511 13 H 3.709233 3.490169 3.801627 3.803201 2.133894 14 C 3.479080 3.280418 4.266991 4.843645 2.487659 15 H 3.026981 2.530556 4.058494 4.639984 3.216089 16 H 4.554573 4.230470 5.306745 5.764391 3.202398 17 C 3.754177 3.857062 4.651943 5.496971 2.897131 18 H 3.469244 3.528342 4.631508 5.605594 3.681715 19 H 4.865676 4.894696 5.767459 6.577626 3.685091 20 C 3.834942 4.315678 4.368675 5.257566 2.426004 21 H 4.530178 5.094908 5.097218 6.079162 3.439142 22 C 3.713785 4.322576 3.774122 4.479081 1.448570 23 H 4.335766 5.102338 4.118128 4.778354 2.186347 11 12 13 14 15 11 H 0.000000 12 C 2.139106 0.000000 13 H 2.496733 1.101543 0.000000 14 C 3.496343 1.482209 2.192198 0.000000 15 H 4.138985 2.122058 2.505616 1.125783 0.000000 16 H 4.124069 2.119497 2.508055 1.125474 1.801949 17 C 3.996686 2.546930 3.528216 1.521923 2.168262 18 H 4.754971 3.291426 4.192847 2.168561 2.256733 19 H 4.758492 3.298262 4.200401 2.167411 2.882244 20 C 3.393912 2.818712 3.920205 2.546892 3.300217 21 H 4.313063 3.920190 5.021643 3.528162 4.202815 22 C 2.186356 2.425978 3.439136 2.897037 3.691812 23 H 2.463127 3.393889 4.313061 3.996575 4.767057 16 17 18 19 20 16 H 0.000000 17 C 2.167674 0.000000 18 H 2.891954 1.125881 0.000000 19 H 2.254850 1.125390 1.801963 0.000000 20 C 3.289366 1.482221 2.121392 2.120217 0.000000 21 H 4.190287 2.192186 2.510339 2.503345 1.101531 22 C 3.674718 2.487695 3.209928 3.208723 1.342509 23 H 4.746059 3.496367 4.133647 4.129564 2.139090 21 22 23 21 H 0.000000 22 C 2.133880 0.000000 23 H 2.496699 1.100965 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): 1.1553317 0.6869949 0.5640066 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.5409662225 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000284 0.000000 0.000127 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.891959893727E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.71D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.61D-08 Max=7.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000408735 0.000000851 -0.000109247 2 6 -0.000712480 0.000003960 -0.000429663 3 8 -0.000603278 0.000011960 -0.000292488 4 6 -0.001391675 -0.000001982 -0.000996108 5 1 -0.000155762 0.000004642 -0.000108243 6 6 -0.001393035 0.000006675 -0.000997058 7 1 -0.000156215 -0.000004146 -0.000108421 8 6 -0.000713357 -0.000001466 -0.000429992 9 8 -0.000602640 -0.000009624 -0.000291666 10 6 0.001218177 -0.000002516 0.000800708 11 1 0.000123702 -0.000001285 0.000081546 12 6 0.000991710 -0.000004726 0.000620202 13 1 0.000088794 -0.000000721 0.000056310 14 6 0.000585014 0.000002282 0.000295664 15 1 0.000017046 -0.000000985 0.000041483 16 1 0.000048986 -0.000001564 -0.000012216 17 6 0.000564583 -0.000004477 0.000282788 18 1 0.000011345 0.000003009 0.000042793 19 1 0.000045283 0.000000091 -0.000017734 20 6 0.000999298 0.000001178 0.000624558 21 1 0.000090470 0.000000528 0.000057329 22 6 0.001226955 -0.000002619 0.000806766 23 1 0.000125815 0.000000934 0.000082690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393035 RMS 0.000486656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002725560 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 9.32175 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.150867 0.003173 0.248588 2 6 0 -1.600559 -1.134644 -0.375170 3 8 0 -1.945580 -2.220502 0.052644 4 6 0 -0.677751 -0.674989 -1.460783 5 1 0 -0.131251 -1.381942 -2.085451 6 6 0 -0.675250 0.674082 -1.461480 7 1 0 -0.126014 1.378345 -2.086783 8 6 0 -1.596420 1.138281 -0.376421 9 8 0 -1.937587 2.225872 0.050091 10 6 0 1.105881 0.713123 1.512925 11 1 0 0.493692 1.213261 2.279195 12 6 0 1.823674 1.406551 0.615055 13 1 0 1.828474 2.508070 0.613236 14 6 0 2.666351 0.767812 -0.423596 15 1 0 2.329375 1.145602 -1.429142 16 1 0 3.722374 1.131945 -0.286145 17 6 0 2.664720 -0.754020 -0.439134 18 1 0 2.313381 -1.110880 -1.447521 19 1 0 3.721681 -1.122678 -0.323380 20 6 0 1.833393 -1.412071 0.596622 21 1 0 1.847871 -2.513398 0.582072 22 6 0 1.112429 -0.735394 1.504671 23 1 0 0.507466 -1.249731 2.267271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409446 0.000000 3 O 2.241711 1.217026 0.000000 4 C 2.356252 1.497135 2.507282 0.000000 5 H 3.383065 2.268278 2.926845 1.090254 0.000000 6 C 2.356246 2.303857 3.504986 1.349074 2.216418 7 H 3.383058 3.379203 4.565048 2.216409 2.760292 8 C 1.409438 2.272928 3.404031 2.303854 3.379205 9 O 2.241714 3.404042 4.446382 3.504986 4.565053 10 C 3.564966 3.782058 4.477721 3.735122 4.343742 11 H 3.547023 4.116333 4.764274 4.350311 5.116225 12 C 4.230927 4.377624 5.261092 3.859928 4.346281 13 H 4.716209 5.099469 6.075947 4.551328 5.124024 14 C 4.923626 4.672067 5.516043 3.786879 3.899971 15 H 4.918586 4.664200 5.639289 3.515446 3.588022 16 H 6.004584 5.786102 6.593890 4.899580 4.940400 17 C 4.923025 4.282707 4.862847 3.496016 3.304860 18 H 4.903815 4.058254 4.649785 3.022754 2.540994 19 H 6.006788 5.322506 5.784847 4.566083 4.244667 20 C 4.242449 3.579578 3.902577 3.328971 3.324793 21 H 4.736480 3.835224 3.841399 3.732528 3.508958 22 C 3.573839 3.324682 3.696667 3.464435 3.854054 23 H 3.565331 3.382234 3.444474 3.953916 4.401320 6 7 8 9 10 6 C 0.000000 7 H 1.090252 0.000000 8 C 1.497127 2.268274 0.000000 9 O 2.507268 2.926829 1.217030 0.000000 10 C 3.467136 3.862381 3.324577 3.700134 0.000000 11 H 3.955981 4.412829 3.380309 3.450421 1.100946 12 C 3.330635 3.331968 3.571000 3.890701 1.342475 13 H 3.733174 3.519433 3.819116 3.818375 2.133873 14 C 3.500326 3.306999 4.279099 4.852480 2.487603 15 H 3.041570 2.552567 4.064498 4.643498 3.215546 16 H 4.574947 4.255949 5.319564 5.774503 3.202827 17 C 3.773601 3.879424 4.662837 5.504573 2.897071 18 H 3.481120 3.543380 4.636003 5.607805 3.680934 19 H 4.884324 4.916245 5.779009 6.586318 3.685728 20 C 3.857604 4.338936 4.383460 5.268170 2.425971 21 H 4.549974 5.115141 5.110440 6.088791 3.439109 22 C 3.739046 4.347433 3.793024 4.493050 1.448556 23 H 4.359295 5.125024 4.137395 4.793119 2.186306 11 12 13 14 15 11 H 0.000000 12 C 2.139059 0.000000 13 H 2.496716 1.101530 0.000000 14 C 3.496276 1.482190 2.192157 0.000000 15 H 4.138366 2.121926 2.505699 1.125789 0.000000 16 H 4.124557 2.119583 2.507880 1.125465 1.801964 17 C 3.996607 2.546908 3.528175 1.521913 2.168211 18 H 4.754083 3.291123 4.192690 2.168523 2.256614 19 H 4.759193 3.298498 4.200453 2.167422 2.882069 20 C 3.393850 2.818699 3.920179 2.546871 3.300214 21 H 4.313005 3.920162 5.021601 3.528118 4.202988 22 C 2.186317 2.425946 3.439103 2.896984 3.691390 23 H 2.463059 3.393826 4.312999 3.996502 4.766596 16 17 18 19 20 16 H 0.000000 17 C 2.167695 0.000000 18 H 2.892113 1.125892 0.000000 19 H 2.254931 1.125377 1.801983 0.000000 20 C 3.289308 1.482203 2.121231 2.120326 0.000000 21 H 4.189999 2.192148 2.510578 2.503020 1.101518 22 C 3.675023 2.487635 3.209160 3.209354 1.342473 23 H 4.746362 3.496298 4.132830 4.130229 2.139043 21 22 23 21 H 0.000000 22 C 2.133860 0.000000 23 H 2.496685 1.100946 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): 1.1526733 0.6818328 0.5611575 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.9905884416 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000287 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.895029786715E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.54D-08 Max=7.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000393303 0.000000779 -0.000112536 2 6 -0.000679897 0.000004149 -0.000409776 3 8 -0.000588295 0.000010466 -0.000293309 4 6 -0.001317775 -0.000001804 -0.000934458 5 1 -0.000147464 0.000004462 -0.000101098 6 6 -0.001319268 0.000006591 -0.000935366 7 1 -0.000147940 -0.000003961 -0.000101270 8 6 -0.000680965 -0.000001678 -0.000410017 9 8 -0.000588205 -0.000008216 -0.000292301 10 6 0.001178593 -0.000001842 0.000774331 11 1 0.000120327 -0.000001272 0.000078908 12 6 0.000939211 -0.000005427 0.000585310 13 1 0.000082998 -0.000000655 0.000052195 14 6 0.000552659 0.000001982 0.000278464 15 1 0.000016826 -0.000000638 0.000039188 16 1 0.000046154 -0.000001789 -0.000011108 17 6 0.000530358 -0.000004595 0.000264280 18 1 0.000010582 0.000002914 0.000040604 19 1 0.000042104 0.000000068 -0.000017176 20 6 0.000947540 0.000001996 0.000590431 21 1 0.000084836 0.000000472 0.000053375 22 6 0.001188252 -0.000002997 0.000781161 23 1 0.000122671 0.000000995 0.000080169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319268 RMS 0.000464201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002771157 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 9.58072 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.153890 0.003179 0.247834 2 6 0 -1.607306 -1.134622 -0.379183 3 8 0 -1.950007 -2.220478 0.050449 4 6 0 -0.690648 -0.674947 -1.470014 5 1 0 -0.147859 -1.381893 -2.097916 6 6 0 -0.688163 0.674088 -1.470719 7 1 0 -0.142669 1.378364 -2.099275 8 6 0 -1.603178 1.138283 -0.380436 9 8 0 -1.942016 2.225865 0.047904 10 6 0 1.117584 0.713092 1.520613 11 1 0 0.507798 1.213203 2.288787 12 6 0 1.832906 1.406525 0.620825 13 1 0 1.838120 2.508030 0.619305 14 6 0 2.671800 0.767798 -0.420866 15 1 0 2.331103 1.145680 -1.425124 16 1 0 3.728353 1.131831 -0.287324 17 6 0 2.669933 -0.754023 -0.436551 18 1 0 2.314260 -1.110706 -1.443488 19 1 0 3.727316 -1.122835 -0.325320 20 6 0 1.842708 -1.412080 0.602455 21 1 0 1.857743 -2.513392 0.588298 22 6 0 1.124235 -0.735410 1.512432 23 1 0 0.521846 -1.249728 2.277053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409430 0.000000 3 O 2.241691 1.217009 0.000000 4 C 2.356253 1.497155 2.507280 0.000000 5 H 3.383065 2.268298 2.926847 1.090254 0.000000 6 C 2.356246 2.303846 3.504955 1.349038 2.216385 7 H 3.383055 3.379197 4.565024 2.216379 2.760262 8 C 1.409421 2.272909 3.404001 2.303843 3.379198 9 O 2.241696 3.404014 4.446351 3.504955 4.565027 10 C 3.581408 3.801091 4.491918 3.760346 4.368531 11 H 3.565702 4.135699 4.779239 4.373782 5.138830 12 C 4.243000 4.392323 5.271709 3.882327 4.369240 13 H 4.727410 5.112421 6.085416 4.570696 5.143821 14 C 4.931439 4.683128 5.523860 3.806348 3.922263 15 H 4.921306 4.669564 5.642361 3.528127 3.603682 16 H 6.013404 5.797801 6.602714 4.918412 4.962063 17 C 4.930619 4.294522 4.871499 3.516789 3.330811 18 H 4.905677 4.063496 4.652678 3.036456 2.562001 19 H 6.015396 5.334906 5.794654 4.585775 4.269214 20 C 4.254587 3.597665 3.917002 3.355054 3.354888 21 H 4.747867 3.852738 3.856687 3.756438 3.538146 22 C 3.590379 3.346474 3.713998 3.491767 3.882110 23 H 3.584281 3.406189 3.465570 3.980078 4.427903 6 7 8 9 10 6 C 0.000000 7 H 1.090253 0.000000 8 C 1.497146 2.268289 0.000000 9 O 2.507264 2.926822 1.217014 0.000000 10 C 3.494325 3.890298 3.346240 3.717325 0.000000 11 H 3.981816 4.439085 3.403907 3.471113 1.100928 12 C 3.356608 3.361940 3.589033 3.905073 1.342443 13 H 3.756813 3.548288 3.836433 3.833476 2.133853 14 C 3.521410 3.333330 4.291193 4.861379 2.487553 15 H 3.056214 2.574524 4.070626 4.647166 3.215140 16 H 4.595168 4.281210 5.332348 5.784667 3.203138 17 C 3.792863 3.901596 4.673697 5.512214 2.897017 18 H 3.492961 3.558374 4.640512 5.610066 3.680240 19 H 4.902788 4.937580 5.790497 6.595029 3.686299 20 C 3.880136 4.362069 4.398245 5.278855 2.425939 21 H 4.569597 5.135218 5.123588 6.098422 3.439077 22 C 3.764394 4.372358 3.812146 4.507315 1.448540 23 H 4.383033 5.147882 4.156990 4.808271 2.186268 11 12 13 14 15 11 H 0.000000 12 C 2.139015 0.000000 13 H 2.496699 1.101518 0.000000 14 C 3.496214 1.482173 2.192119 0.000000 15 H 4.137890 2.121826 2.505737 1.125790 0.000000 16 H 4.124918 2.119648 2.507763 1.125459 1.801968 17 C 3.996533 2.546886 3.528134 1.521902 2.168167 18 H 4.753287 3.290827 4.192501 2.168494 2.256523 19 H 4.759824 3.298733 4.200542 2.167425 2.881863 20 C 3.393791 2.818683 3.920149 2.546850 3.300264 21 H 4.312949 3.920131 5.021556 3.528074 4.203183 22 C 2.186279 2.425915 3.439071 2.896935 3.691106 23 H 2.462999 3.393766 4.312940 3.996433 4.766288 16 17 18 19 20 16 H 0.000000 17 C 2.167710 0.000000 18 H 2.892291 1.125898 0.000000 19 H 2.254987 1.125368 1.801991 0.000000 20 C 3.289202 1.482185 2.121101 2.120418 0.000000 21 H 4.189696 2.192111 2.510795 2.502729 1.101505 22 C 3.675206 2.487582 3.208499 3.209900 1.342440 23 H 4.746529 3.496234 4.132130 4.130797 2.138999 21 22 23 21 H 0.000000 22 C 2.133841 0.000000 23 H 2.496670 1.100927 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): 1.1500620 0.6767091 0.5583018 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.4435431491 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000290 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.897954152580E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.64D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.47D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.97D-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 8 -0.000379151 0.000000704 -0.000115207 2 6 -0.000648409 0.000004297 -0.000390072 3 8 -0.000573009 0.000009152 -0.000291999 4 6 -0.001246242 -0.000001628 -0.000875166 5 1 -0.000139380 0.000004285 -0.000094252 6 6 -0.001247917 0.000006472 -0.000876076 7 1 -0.000139887 -0.000003782 -0.000094420 8 6 -0.000649680 -0.000001854 -0.000390284 9 8 -0.000573453 -0.000007009 -0.000290836 10 6 0.001137075 -0.000001178 0.000745447 11 1 0.000116588 -0.000001255 0.000075941 12 6 0.000889601 -0.000006000 0.000552023 13 1 0.000077686 -0.000000610 0.000048427 14 6 0.000523045 0.000001702 0.000262574 15 1 0.000016680 -0.000000316 0.000037030 16 1 0.000043565 -0.000001999 -0.000010013 17 6 0.000498713 -0.000004722 0.000246980 18 1 0.000009857 0.000002869 0.000038576 19 1 0.000039125 0.000000023 -0.000016678 20 6 0.000898688 0.000002698 0.000557872 21 1 0.000079691 0.000000437 0.000049768 22 6 0.001147638 -0.000003342 0.000753050 23 1 0.000119174 0.000001057 0.000077316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247917 RMS 0.000442257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002825855 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 9.83969 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.156956 0.003184 0.247020 2 6 0 -1.614067 -1.134600 -0.383193 3 8 0 -1.954536 -2.220458 0.048159 4 6 0 -0.703459 -0.674906 -1.479094 5 1 0 -0.164339 -1.381850 -2.110152 6 6 0 -0.700993 0.674097 -1.479810 7 1 0 -0.159204 1.378392 -2.111540 8 6 0 -1.609954 1.138286 -0.384449 9 8 0 -1.946550 2.225863 0.045624 10 6 0 1.129430 0.713062 1.528381 11 1 0 0.522113 1.213150 2.298498 12 6 0 1.842102 1.406497 0.626538 13 1 0 1.847617 2.507989 0.625221 14 6 0 2.677228 0.767781 -0.418160 15 1 0 2.332927 1.145791 -1.421137 16 1 0 3.734299 1.131679 -0.288433 17 6 0 2.675089 -0.754027 -0.434017 18 1 0 2.315108 -1.110522 -1.439491 19 1 0 3.732872 -1.123007 -0.327307 20 6 0 1.851998 -1.412089 0.608241 21 1 0 1.867498 -2.513386 0.594403 22 6 0 1.136199 -0.735425 1.520285 23 1 0 0.536477 -1.249726 2.286985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409415 0.000000 3 O 2.241675 1.216993 0.000000 4 C 2.356253 1.497172 2.507275 0.000000 5 H 3.383061 2.268310 2.926837 1.090254 0.000000 6 C 2.356245 2.303835 3.504926 1.349005 2.216359 7 H 3.383048 3.379192 4.565001 2.216355 2.760247 8 C 1.409404 2.272891 3.403976 2.303833 3.379192 9 O 2.241681 3.403990 4.446330 3.504925 4.565002 10 C 3.598075 3.820307 4.506378 3.785610 4.393338 11 H 3.584688 4.155318 4.794527 4.397384 5.161534 12 C 4.255089 4.407021 5.282404 3.904588 4.392056 13 H 4.738532 5.125291 6.094881 4.589875 5.163437 14 C 4.939272 4.694198 5.531751 3.825699 3.944396 15 H 4.924159 4.675069 5.645600 3.540895 3.619399 16 H 6.022217 5.809477 6.611578 4.937117 4.983560 17 C 4.938202 4.306307 4.880199 3.537377 3.356478 18 H 4.907547 4.068754 4.655633 3.050095 2.582840 19 H 6.023971 5.347244 5.804479 4.605263 4.293459 20 C 4.266755 3.615737 3.931521 3.380943 3.384700 21 H 4.759205 3.870147 3.871968 3.780109 3.566981 22 C 3.607162 3.368461 3.731638 3.519131 3.910158 23 H 3.603585 3.430444 3.487092 4.006396 4.454594 6 7 8 9 10 6 C 0.000000 7 H 1.090253 0.000000 8 C 1.497163 2.268297 0.000000 9 O 2.507257 2.926802 1.216998 0.000000 10 C 3.521531 3.918196 3.368080 3.734808 0.000000 11 H 4.007764 4.465415 3.427758 3.492181 1.100910 12 C 3.382373 3.391620 3.607038 3.919529 1.342414 13 H 3.780176 3.576755 3.853611 3.848536 2.133835 14 C 3.542352 3.359424 4.303295 4.870362 2.487508 15 H 3.070930 2.596435 4.076897 4.651007 3.214858 16 H 4.615255 4.306269 5.345120 5.794901 3.203341 17 C 3.811975 3.923583 4.684539 5.519905 2.896967 18 H 3.504762 3.573312 4.645037 5.612376 3.679613 19 H 4.921078 4.958703 5.801940 6.603775 3.686819 20 C 3.902550 4.385080 4.413045 5.289632 2.425907 21 H 4.589069 5.155151 5.136685 6.108077 3.439044 22 C 3.789801 4.397322 3.831470 4.521858 1.448525 23 H 4.406945 5.170879 4.176880 4.823779 2.186232 11 12 13 14 15 11 H 0.000000 12 C 2.138972 0.000000 13 H 2.496682 1.101506 0.000000 14 C 3.496156 1.482157 2.192082 0.000000 15 H 4.137543 2.121756 2.505731 1.125787 0.000000 16 H 4.125165 2.119695 2.507701 1.125455 1.801961 17 C 3.996465 2.546863 3.528094 1.521892 2.168130 18 H 4.752562 3.290532 4.192280 2.168472 2.256458 19 H 4.760405 3.298973 4.200670 2.167422 2.881623 20 C 3.393735 2.818663 3.920117 2.546829 3.300366 21 H 4.312896 3.920097 5.021509 3.528031 4.203403 22 C 2.186244 2.425884 3.439039 2.896889 3.690947 23 H 2.462945 3.393709 4.312884 3.996368 4.766120 16 17 18 19 20 16 H 0.000000 17 C 2.167720 0.000000 18 H 2.892491 1.125901 0.000000 19 H 2.255021 1.125361 1.801989 0.000000 20 C 3.289048 1.482169 2.120995 2.120496 0.000000 21 H 4.189373 2.192075 2.510997 2.502463 1.101493 22 C 3.675277 2.487534 3.207927 3.210378 1.342410 23 H 4.746571 3.496173 4.131528 4.131285 2.138957 21 22 23 21 H 0.000000 22 C 2.133823 0.000000 23 H 2.496655 1.100909 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): 1.1475020 0.6716221 0.5554377 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.8997759351 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000294 0.000000 0.000139 Rot= 1.000000 -0.000001 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.900736399714E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.60D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.40D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000366133 0.000000632 -0.000117277 2 6 -0.000617974 0.000004391 -0.000370614 3 8 -0.000557370 0.000008007 -0.000288765 4 6 -0.001177118 -0.000001455 -0.000818251 5 1 -0.000131525 0.000004111 -0.000087704 6 6 -0.001178972 0.000006330 -0.000819179 7 1 -0.000132074 -0.000003611 -0.000087878 8 6 -0.000619480 -0.000002005 -0.000370800 9 8 -0.000558347 -0.000005977 -0.000287515 10 6 0.001093950 -0.000000554 0.000714519 11 1 0.000112534 -0.000001231 0.000072707 12 6 0.000842591 -0.000006452 0.000520168 13 1 0.000072788 -0.000000579 0.000044956 14 6 0.000496023 0.000001425 0.000247958 15 1 0.000016630 -0.000000008 0.000034992 16 1 0.000041214 -0.000002198 -0.000008906 17 6 0.000469465 -0.000004849 0.000230818 18 1 0.000009185 0.000002870 0.000036688 19 1 0.000036331 -0.000000044 -0.000016213 20 6 0.000852455 0.000003294 0.000526719 21 1 0.000074968 0.000000416 0.000046454 22 6 0.001105476 -0.000003630 0.000722926 23 1 0.000115383 0.000001117 0.000074200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178972 RMS 0.000420823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002889224 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 10.09866 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.160075 0.003189 0.246146 2 6 0 -1.620847 -1.134579 -0.387199 3 8 0 -1.959168 -2.220443 0.045781 4 6 0 -0.716185 -0.674864 -1.488025 5 1 0 -0.180688 -1.381811 -2.122156 6 6 0 -0.713742 0.674109 -1.488751 7 1 0 -0.175614 1.378429 -2.123575 8 6 0 -1.616753 1.138290 -0.388458 9 8 0 -1.951192 2.225865 0.043257 10 6 0 1.141404 0.713032 1.536207 11 1 0 0.536608 1.213101 2.308291 12 6 0 1.851272 1.406468 0.632195 13 1 0 1.856988 2.507947 0.631000 14 6 0 2.682653 0.767763 -0.415471 15 1 0 2.334868 1.145938 -1.417175 16 1 0 3.740233 1.131485 -0.289460 17 6 0 2.680201 -0.754033 -0.431527 18 1 0 2.315925 -1.110324 -1.435525 19 1 0 3.738362 -1.123199 -0.329346 20 6 0 1.861276 -1.412096 0.613986 21 1 0 1.877165 -2.513379 0.600401 22 6 0 1.148308 -0.735439 1.528209 23 1 0 0.551334 -1.249726 2.297034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409400 0.000000 3 O 2.241663 1.216977 0.000000 4 C 2.356252 1.497187 2.507265 0.000000 5 H 3.383054 2.268316 2.926814 1.090254 0.000000 6 C 2.356243 2.303824 3.504897 1.348975 2.216338 7 H 3.383038 3.379187 4.564980 2.216337 2.760245 8 C 1.409388 2.272873 3.403954 2.303823 3.379187 9 O 2.241670 3.403969 4.446316 3.504896 4.564978 10 C 3.614954 3.839686 4.521083 3.810888 4.418135 11 H 3.603946 4.175151 4.810101 4.421077 5.184298 12 C 4.267216 4.421730 5.293186 3.926718 4.414727 13 H 4.749602 5.138099 6.104359 4.608880 5.182877 14 C 4.947153 4.705297 5.539732 3.844950 3.966380 15 H 4.927172 4.680736 5.649026 3.553767 3.635180 16 H 6.031050 5.821150 6.620497 4.955716 5.004904 17 C 4.945796 4.318078 4.888960 3.557794 3.381867 18 H 4.909430 4.074033 4.658653 3.063669 2.603506 19 H 6.032537 5.359534 5.814337 4.624557 4.317407 20 C 4.278972 3.633810 3.946147 3.406650 3.414236 21 H 4.770526 3.887484 3.887269 3.803567 3.595487 22 C 3.624176 3.390623 3.749565 3.546501 3.938172 23 H 3.623213 3.454959 3.508996 4.032833 4.481356 6 7 8 9 10 6 C 0.000000 7 H 1.090252 0.000000 8 C 1.497177 2.268299 0.000000 9 O 2.507246 2.926770 1.216982 0.000000 10 C 3.548725 3.946047 3.390075 3.752561 0.000000 11 H 4.033784 4.491773 3.451813 3.513577 1.100892 12 C 3.407940 3.421012 3.625031 3.934082 1.342387 13 H 3.803283 3.604853 3.870676 3.863580 2.133818 14 C 3.563172 3.385295 4.315427 4.879449 2.487466 15 H 3.085736 2.618315 4.083335 4.655042 3.214689 16 H 4.635233 4.331145 5.357905 5.805230 3.203447 17 C 3.830948 3.945390 4.695377 5.527660 2.896921 18 H 3.516519 3.588184 4.649577 5.614734 3.679037 19 H 4.939206 4.979619 5.813354 6.612571 3.687306 20 C 3.924852 4.407968 4.427872 5.300510 2.425876 21 H 4.608409 5.174951 5.149757 6.117775 3.439012 22 C 3.815246 4.422299 3.850978 4.536663 1.448510 23 H 4.430996 5.193980 4.197033 4.839616 2.186198 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 H 2.496665 1.101495 0.000000 14 C 3.496100 1.482141 2.192046 0.000000 15 H 4.137312 2.121712 2.505685 1.125781 0.000000 16 H 4.125311 2.119726 2.507689 1.125455 1.801944 17 C 3.996401 2.546840 3.528053 1.521883 2.168098 18 H 4.751887 3.290230 4.192020 2.168458 2.256416 19 H 4.760952 3.299225 4.200839 2.167412 2.881345 20 C 3.393682 2.818640 3.920082 2.546807 3.300521 21 H 4.312846 3.920061 5.021460 3.527988 4.203654 22 C 2.186210 2.425854 3.439007 2.896847 3.690907 23 H 2.462897 3.393655 4.312831 3.996307 4.766083 16 17 18 19 20 16 H 0.000000 17 C 2.167725 0.000000 18 H 2.892720 1.125901 0.000000 19 H 2.255038 1.125357 1.801978 0.000000 20 C 3.288845 1.482154 2.120911 2.120563 0.000000 21 H 4.189023 2.192040 2.511189 2.502216 1.101482 22 C 3.675242 2.487491 3.207427 3.210802 1.342383 23 H 4.746493 3.496117 4.131006 4.131710 2.138917 21 22 23 21 H 0.000000 22 C 2.133807 0.000000 23 H 2.496640 1.100891 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): 1.1449975 0.6665702 0.5525637 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.3592114858 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000299 0.000000 0.000143 Rot= 1.000000 -0.000001 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.903379971671E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.57D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.33D-08 Max=7.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=1.99D-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 8 -0.000354114 0.000000558 -0.000118752 2 6 -0.000588567 0.000004444 -0.000351437 3 8 -0.000541356 0.000007012 -0.000283823 4 6 -0.001110423 -0.000001285 -0.000763727 5 1 -0.000123919 0.000003942 -0.000081462 6 6 -0.001112492 0.000006168 -0.000764702 7 1 -0.000124513 -0.000003448 -0.000081641 8 6 -0.000590311 -0.000002120 -0.000351652 9 8 -0.000542897 -0.000005111 -0.000282529 10 6 0.001049556 0.000000036 0.000681988 11 1 0.000108219 -0.000001201 0.000069269 12 6 0.000797923 -0.000006797 0.000489621 13 1 0.000068251 -0.000000557 0.000041742 14 6 0.000471457 0.000001146 0.000234559 15 1 0.000016693 0.000000292 0.000033055 16 1 0.000039092 -0.000002390 -0.000007760 17 6 0.000442443 -0.000004979 0.000215730 18 1 0.000008575 0.000002913 0.000034932 19 1 0.000033709 -0.000000130 -0.000015769 20 6 0.000808591 0.000003797 0.000496841 21 1 0.000070619 0.000000405 0.000043401 22 6 0.001062114 -0.000003872 0.000691237 23 1 0.000111348 0.000001176 0.000070879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112492 RMS 0.000399909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002961414 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 10.35763 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.163256 0.003194 0.245212 2 6 0 -1.627651 -1.134557 -0.391198 3 8 0 -1.963904 -2.220431 0.043324 4 6 0 -0.728827 -0.674822 -1.496805 5 1 0 -0.196904 -1.381776 -2.133927 6 6 0 -0.726410 0.674123 -1.497543 7 1 0 -0.191900 1.378473 -2.135380 8 6 0 -1.623579 1.138295 -0.392459 9 8 0 -1.955945 2.225870 0.040811 10 6 0 1.153490 0.713004 1.544068 11 1 0 0.551249 1.213058 2.318132 12 6 0 1.860427 1.406437 0.637798 13 1 0 1.866255 2.507905 0.636651 14 6 0 2.688095 0.767742 -0.412790 15 1 0 2.336952 1.146124 -1.413233 16 1 0 3.746176 1.131247 -0.290388 17 6 0 2.685284 -0.754041 -0.429076 18 1 0 2.316713 -1.110105 -1.431584 19 1 0 3.743797 -1.123417 -0.331442 20 6 0 1.870553 -1.412102 0.619689 21 1 0 1.886768 -2.513372 0.606309 22 6 0 1.160548 -0.735453 1.536185 23 1 0 0.566392 -1.249727 2.307172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409386 0.000000 3 O 2.241653 1.216962 0.000000 4 C 2.356250 1.497200 2.507253 0.000000 5 H 3.383044 2.268317 2.926783 1.090253 0.000000 6 C 2.356240 2.303814 3.504869 1.348948 2.216322 7 H 3.383025 3.379182 4.564960 2.216324 2.760254 8 C 1.409372 2.272857 3.403935 2.303813 3.379182 9 O 2.241662 3.403951 4.446309 3.504868 4.564956 10 C 3.632032 3.859208 4.536014 3.836155 4.442895 11 H 3.623438 4.195161 4.825930 4.444821 5.207085 12 C 4.279397 4.436460 5.304063 3.948723 4.437252 13 H 4.760647 5.150862 6.113863 4.627725 5.202148 14 C 4.955109 4.716447 5.547821 3.864121 3.988227 15 H 4.930375 4.686592 5.652665 3.566768 3.651042 16 H 6.039930 5.832842 6.629489 4.974231 5.026112 17 C 4.953424 4.329854 4.897796 3.578054 3.406988 18 H 4.911334 4.079340 4.661745 3.077181 2.623997 19 H 6.041114 5.371792 5.824238 4.643670 4.341063 20 C 4.291260 3.651898 3.960891 3.432187 3.443502 21 H 4.781860 3.904778 3.902620 3.826838 3.623685 22 C 3.641412 3.412938 3.767758 3.573855 3.966123 23 H 3.643139 3.479697 3.531243 4.059353 4.508151 6 7 8 9 10 6 C 0.000000 7 H 1.090251 0.000000 8 C 1.497190 2.268295 0.000000 9 O 2.507231 2.926730 1.216968 0.000000 10 C 3.575882 3.973822 3.412202 3.770561 0.000000 11 H 4.059832 4.518120 3.476029 3.535252 1.100874 12 C 3.433321 3.450123 3.643025 3.948742 1.342362 13 H 3.826153 3.632599 3.887652 3.878632 2.133802 14 C 3.583894 3.410964 4.327615 4.888660 2.487429 15 H 3.100658 2.640185 4.089969 4.659299 3.214624 16 H 4.655127 4.355865 5.370730 5.815675 3.203463 17 C 3.849796 3.967023 4.706227 5.535492 2.896880 18 H 3.528232 3.602983 4.654137 5.617142 3.678494 19 H 4.957186 5.000335 5.824757 6.621432 3.687773 20 C 3.947053 4.430737 4.442739 5.311500 2.425846 21 H 4.627636 5.194629 5.162824 6.127532 3.438981 22 C 3.840705 4.447268 3.870655 4.551715 1.448495 23 H 4.455153 5.217156 4.217420 4.855754 2.186166 11 12 13 14 15 11 H 0.000000 12 C 2.138894 0.000000 13 H 2.496648 1.101483 0.000000 14 C 3.496048 1.482127 2.192011 0.000000 15 H 4.137185 2.121690 2.505599 1.125770 0.000000 16 H 4.125364 2.119742 2.507726 1.125457 1.801919 17 C 3.996341 2.546817 3.528013 1.521873 2.168070 18 H 4.751244 3.289912 4.191718 2.168450 2.256394 19 H 4.761483 3.299495 4.201055 2.167397 2.881024 20 C 3.393632 2.818616 3.920046 2.546784 3.300731 21 H 4.312799 3.920024 5.021410 3.527945 4.203942 22 C 2.186179 2.425824 3.438975 2.896808 3.690978 23 H 2.462855 3.393604 4.312781 3.996248 4.766172 16 17 18 19 20 16 H 0.000000 17 C 2.167726 0.000000 18 H 2.892983 1.125898 0.000000 19 H 2.255039 1.125354 1.801959 0.000000 20 C 3.288590 1.482140 2.120845 2.120621 0.000000 21 H 4.188640 2.192007 2.511378 2.501981 1.101471 22 C 3.675106 2.487452 3.206982 3.211187 1.342358 23 H 4.746302 3.496064 4.130547 4.132087 2.138879 21 22 23 21 H 0.000000 22 C 2.133791 0.000000 23 H 2.496624 1.100873 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): 1.1425520 0.6615515 0.5496785 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.8217582815 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000304 0.000000 0.000147 Rot= 1.000000 -0.000001 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.905888416106E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.27D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.03D-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 8 -0.000342948 0.000000486 -0.000119643 2 6 -0.000560155 0.000004454 -0.000332619 3 8 -0.000524973 0.000006156 -0.000277368 4 6 -0.001046214 -0.000001119 -0.000711616 5 1 -0.000116572 0.000003776 -0.000075523 6 6 -0.001048516 0.000005994 -0.000712665 7 1 -0.000117217 -0.000003292 -0.000075712 8 6 -0.000562188 -0.000002208 -0.000332868 9 8 -0.000527103 -0.000004390 -0.000276094 10 6 0.001004217 0.000000573 0.000648270 11 1 0.000103682 -0.000001160 0.000065675 12 6 0.000755390 -0.000007045 0.000460280 13 1 0.000064031 -0.000000543 0.000038752 14 6 0.000449217 0.000000861 0.000222341 15 1 0.000016882 0.000000590 0.000031206 16 1 0.000037198 -0.000002581 -0.000006560 17 6 0.000417480 -0.000005111 0.000201635 18 1 0.000008028 0.000003002 0.000033295 19 1 0.000031245 -0.000000238 -0.000015340 20 6 0.000766920 0.000004215 0.000468168 21 1 0.000066596 0.000000400 0.000040573 22 6 0.001017878 -0.000004054 0.000658406 23 1 0.000107121 0.000001233 0.000067408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048516 RMS 0.000379534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003042887 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 10.61660 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.166508 0.003198 0.244218 2 6 0 -1.634483 -1.134536 -0.395188 3 8 0 -1.968747 -2.220422 0.040796 4 6 0 -0.741388 -0.674780 -1.505433 5 1 0 -0.212983 -1.381743 -2.145465 6 6 0 -0.739001 0.674140 -1.506185 7 1 0 -0.208060 1.378524 -2.146957 8 6 0 -1.630438 1.138301 -0.396453 9 8 0 -1.960811 2.225878 0.038295 10 6 0 1.165672 0.712977 1.551944 11 1 0 0.566005 1.213019 2.327988 12 6 0 1.869577 1.406406 0.643347 13 1 0 1.875434 2.507863 0.642182 14 6 0 2.693575 0.767720 -0.410108 15 1 0 2.339213 1.146354 -1.409304 16 1 0 3.752149 1.130958 -0.291193 17 6 0 2.690348 -0.754051 -0.426662 18 1 0 2.317477 -1.109858 -1.427663 19 1 0 3.749188 -1.123668 -0.333599 20 6 0 1.879841 -1.412108 0.625355 21 1 0 1.896332 -2.513365 0.612137 22 6 0 1.172908 -0.735465 1.544193 23 1 0 0.581627 -1.249727 2.317371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409372 0.000000 3 O 2.241646 1.216948 0.000000 4 C 2.356248 1.497211 2.507238 0.000000 5 H 3.383033 2.268313 2.926743 1.090252 0.000000 6 C 2.356236 2.303804 3.504842 1.348923 2.216311 7 H 3.383010 3.379179 4.564942 2.216314 2.760272 8 C 1.409357 2.272841 3.403918 2.303804 3.379178 9 O 2.241656 3.403936 4.446308 3.504841 4.564936 10 C 3.649296 3.878852 4.551152 3.861387 4.467592 11 H 3.643129 4.215311 4.841976 4.468577 5.229856 12 C 4.291652 4.451222 5.315043 3.970608 4.459630 13 H 4.771689 5.163596 6.123403 4.646421 5.221254 14 C 4.963169 4.727672 5.556037 3.883235 4.009954 15 H 4.933808 4.692670 5.656544 3.579926 3.667003 16 H 6.048885 5.844577 6.638571 4.992689 5.047204 17 C 4.961105 4.341650 4.906723 3.598173 3.431853 18 H 4.913268 4.084678 4.664915 3.090630 2.644312 19 H 6.049724 5.384034 5.834194 4.662614 4.364431 20 C 4.303638 3.670017 3.975765 3.457564 3.472503 21 H 4.793237 3.922056 3.918045 3.849944 3.651595 22 C 3.658861 3.435390 3.786199 3.601171 3.993989 23 H 3.663337 3.504624 3.553794 4.085923 4.534947 6 7 8 9 10 6 C 0.000000 7 H 1.090249 0.000000 8 C 1.497201 2.268288 0.000000 9 O 2.507215 2.926682 1.216954 0.000000 10 C 3.602977 4.001495 3.434441 3.788786 0.000000 11 H 4.085867 4.544414 3.500360 3.557158 1.100857 12 C 3.458523 3.478958 3.661033 3.963520 1.342339 13 H 3.848804 3.660007 3.904561 3.893709 2.133786 14 C 3.604542 3.436454 4.339885 4.898020 2.487395 15 H 3.115730 2.662074 4.096835 4.663809 3.214655 16 H 4.674968 4.380457 5.383621 5.826261 3.203393 17 C 3.868532 3.988491 4.717107 5.543414 2.896841 18 H 3.539897 3.617701 4.658717 5.619600 3.677966 19 H 4.975029 5.020861 5.836165 6.630373 3.688236 20 C 3.969160 4.453389 4.457660 5.322611 2.425817 21 H 4.646769 5.214198 5.175908 6.137367 3.438951 22 C 3.866160 4.472205 3.890483 4.566999 1.448480 23 H 4.479387 5.240376 4.238013 4.872167 2.186136 11 12 13 14 15 11 H 0.000000 12 C 2.138857 0.000000 13 H 2.496630 1.101473 0.000000 14 C 3.495999 1.482114 2.191978 0.000000 15 H 4.137156 2.121688 2.505473 1.125757 0.000000 16 H 4.125331 2.119744 2.507811 1.125461 1.801887 17 C 3.996285 2.546794 3.527973 1.521864 2.168045 18 H 4.750612 3.289571 4.191367 2.168447 2.256391 19 H 4.762016 3.299793 4.201323 2.167376 2.880654 20 C 3.393584 2.818590 3.920009 2.546762 3.300998 21 H 4.312754 3.919987 5.021361 3.527903 4.204273 22 C 2.186150 2.425795 3.438945 2.896771 3.691159 23 H 2.462818 3.393555 4.312734 3.996193 4.766384 16 17 18 19 20 16 H 0.000000 17 C 2.167725 0.000000 18 H 2.893286 1.125893 0.000000 19 H 2.255027 1.125352 1.801934 0.000000 20 C 3.288280 1.482127 2.120793 2.120671 0.000000 21 H 4.188216 2.191974 2.511569 2.501749 1.101460 22 C 3.674869 2.487416 3.206577 3.211545 1.342335 23 H 4.745996 3.496014 4.130135 4.132429 2.138842 21 22 23 21 H 0.000000 22 C 2.133776 0.000000 23 H 2.496608 1.100856 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): 1.1401690 0.6565644 0.5467805 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2873139696 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000310 0.000000 0.000151 Rot= 1.000000 -0.000001 -0.000059 0.000001 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) = -0.908265430072E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.51D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.06D-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 8 -0.000332526 0.000000399 -0.000119959 2 6 -0.000532748 0.000004433 -0.000314188 3 8 -0.000508222 0.000005418 -0.000269616 4 6 -0.000984546 -0.000000958 -0.000661952 5 1 -0.000109501 0.000003617 -0.000069893 6 6 -0.000987100 0.000005817 -0.000663082 7 1 -0.000110201 -0.000003144 -0.000070089 8 6 -0.000535066 -0.000002266 -0.000314510 9 8 -0.000510997 -0.000003793 -0.000268422 10 6 0.000958232 0.000001057 0.000613742 11 1 0.000098970 -0.000001112 0.000061979 12 6 0.000714828 -0.000007198 0.000432077 13 1 0.000060086 -0.000000533 0.000035956 14 6 0.000429186 0.000000559 0.000211255 15 1 0.000017203 0.000000892 0.000029433 16 1 0.000035527 -0.000002774 -0.000005289 17 6 0.000394409 -0.000005241 0.000188464 18 1 0.000007542 0.000003130 0.000031770 19 1 0.000028924 -0.000000365 -0.000014922 20 6 0.000727287 0.000004552 0.000440633 21 1 0.000062870 0.000000398 0.000037949 22 6 0.000973093 -0.000004174 0.000624827 23 1 0.000102750 0.000001287 0.000063838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987100 RMS 0.000359723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003131575 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 10.87557 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.169841 0.003202 0.243163 2 6 0 -1.641347 -1.134515 -0.399165 3 8 0 -1.973696 -2.220416 0.038205 4 6 0 -0.753870 -0.674738 -1.513911 5 1 0 -0.228926 -1.381712 -2.156770 6 6 0 -0.751520 0.674160 -1.514679 7 1 0 -0.224097 1.378581 -2.158306 8 6 0 -1.637335 1.138307 -0.400436 9 8 0 -1.965790 2.225888 0.035715 10 6 0 1.177935 0.712951 1.559814 11 1 0 0.580844 1.212985 2.337823 12 6 0 1.878728 1.406374 0.648841 13 1 0 1.884540 2.507821 0.647599 14 6 0 2.699116 0.767694 -0.407414 15 1 0 2.341688 1.146632 -1.405383 16 1 0 3.758178 1.130613 -0.291849 17 6 0 2.695409 -0.754062 -0.424280 18 1 0 2.318217 -1.109574 -1.423758 19 1 0 3.754544 -1.123960 -0.335821 20 6 0 1.889150 -1.412114 0.630983 21 1 0 1.905878 -2.513358 0.617899 22 6 0 1.185375 -0.735476 1.552216 23 1 0 0.597019 -1.249727 2.327604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409359 0.000000 3 O 2.241642 1.216934 0.000000 4 C 2.356245 1.497220 2.507222 0.000000 5 H 3.383019 2.268306 2.926697 1.090250 0.000000 6 C 2.356232 2.303795 3.504816 1.348901 2.216303 7 H 3.382993 3.379175 4.564924 2.216308 2.760298 8 C 1.409343 2.272826 3.403905 2.303795 3.379175 9 O 2.241652 3.403924 4.446312 3.504814 4.564917 10 C 3.666731 3.898600 4.566477 3.886559 4.492201 11 H 3.662983 4.235563 4.858205 4.492306 5.252575 12 C 4.303996 4.466023 5.326129 3.992380 4.481861 13 H 4.782749 5.176312 6.132990 4.664977 5.240200 14 C 4.971363 4.738997 5.564400 3.902315 4.031579 15 H 4.937513 4.699007 5.660697 3.593278 3.683091 16 H 6.057945 5.856380 6.647759 5.011118 5.068205 17 C 4.968862 4.353484 4.915752 3.618164 3.456472 18 H 4.915238 4.090055 4.668170 3.104018 2.664452 19 H 6.058388 5.396273 5.844215 4.681399 4.387520 20 C 4.316124 3.688180 3.990779 3.482793 3.501248 21 H 4.804684 3.939344 3.933567 3.872906 3.679239 22 C 3.676512 3.457959 3.804866 3.628429 4.021746 23 H 3.683781 3.529706 3.576613 4.112512 4.561712 6 7 8 9 10 6 C 0.000000 7 H 1.090247 0.000000 8 C 1.497210 2.268277 0.000000 9 O 2.507196 2.926629 1.216940 0.000000 10 C 3.629987 4.029041 3.456769 3.807212 0.000000 11 H 4.111848 4.570615 3.524763 3.579248 1.100840 12 C 3.483555 3.507523 3.679067 3.978422 1.342319 13 H 3.871249 3.687091 3.921421 3.908827 2.133772 14 C 3.625144 3.461789 4.352265 4.907550 2.487363 15 H 3.130991 2.684016 4.103974 4.668611 3.214778 16 H 4.694788 4.404959 5.396610 5.837014 3.203240 17 C 3.887172 4.009804 4.728033 5.551439 2.896806 18 H 3.551515 3.632332 4.663319 5.622107 3.677437 19 H 4.992750 5.041205 5.847596 6.639409 3.688711 20 C 3.991183 4.475927 4.472646 5.333851 2.425789 21 H 4.665825 5.233669 5.189029 6.147293 3.438921 22 C 3.891591 4.497090 3.910448 4.582499 1.448466 23 H 4.503669 5.263613 4.258784 4.888829 2.186109 11 12 13 14 15 11 H 0.000000 12 C 2.138823 0.000000 13 H 2.496613 1.101462 0.000000 14 C 3.495953 1.482101 2.191946 0.000000 15 H 4.137217 2.121705 2.505305 1.125740 0.000000 16 H 4.125216 2.119734 2.507943 1.125467 1.801849 17 C 3.996232 2.546771 3.527933 1.521855 2.168022 18 H 4.749972 3.289196 4.190960 2.168451 2.256403 19 H 4.762568 3.300126 4.201649 2.167351 2.880228 20 C 3.393539 2.818564 3.919972 2.546739 3.301326 21 H 4.312712 3.919948 5.021312 3.527860 4.204655 22 C 2.186123 2.425767 3.438915 2.896737 3.691447 23 H 2.462786 3.393509 4.312690 3.996139 4.766718 16 17 18 19 20 16 H 0.000000 17 C 2.167722 0.000000 18 H 2.893639 1.125886 0.000000 19 H 2.255005 1.125352 1.801902 0.000000 20 C 3.287909 1.482115 2.120752 2.120717 0.000000 21 H 4.187742 2.191943 2.511771 2.501515 1.101449 22 C 3.674531 2.487384 3.206197 3.211889 1.342314 23 H 4.745575 3.495968 4.129756 4.132750 2.138807 21 22 23 21 H 0.000000 22 C 2.133761 0.000000 23 H 2.496592 1.100838 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): 1.1378513 0.6516072 0.5438687 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.7557682297 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000316 0.000000 0.000154 Rot= 1.000000 -0.000001 -0.000058 0.000001 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) = -0.910514888471E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.48D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.31D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.09D-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 8 -0.000322717 0.000000326 -0.000119709 2 6 -0.000506310 0.000004376 -0.000296216 3 8 -0.000491153 0.000004787 -0.000260755 4 6 -0.000925472 -0.000000804 -0.000614742 5 1 -0.000102716 0.000003461 -0.000064567 6 6 -0.000928292 0.000005635 -0.000615974 7 1 -0.000103474 -0.000003003 -0.000064774 8 6 -0.000508966 -0.000002302 -0.000296632 9 8 -0.000494629 -0.000003311 -0.000259692 10 6 0.000911879 0.000001488 0.000578742 11 1 0.000094117 -0.000001053 0.000058222 12 6 0.000676100 -0.000007265 0.000404966 13 1 0.000056388 -0.000000524 0.000033333 14 6 0.000411257 0.000000230 0.000201258 15 1 0.000017664 0.000001205 0.000027723 16 1 0.000034074 -0.000002974 -0.000003937 17 6 0.000373071 -0.000005376 0.000176138 18 1 0.000007108 0.000003304 0.000030350 19 1 0.000026730 -0.000000514 -0.000014520 20 6 0.000689575 0.000004814 0.000414204 21 1 0.000059410 0.000000400 0.000035507 22 6 0.000928075 -0.000004240 0.000590859 23 1 0.000098280 0.000001340 0.000060216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928292 RMS 0.000340504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003228849 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 11.13455 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.173264 0.003205 0.242049 2 6 0 -1.648247 -1.134495 -0.403128 3 8 0 -1.978751 -2.220412 0.035559 4 6 0 -0.766277 -0.674695 -1.522238 5 1 0 -0.244733 -1.381682 -2.167842 6 6 0 -0.763969 0.674183 -1.523024 7 1 0 -0.240012 1.378644 -2.169429 8 6 0 -1.644274 1.138314 -0.404406 9 8 0 -1.970886 2.225900 0.033080 10 6 0 1.190261 0.712927 1.567657 11 1 0 0.595731 1.212956 2.347604 12 6 0 1.887888 1.406342 0.654278 13 1 0 1.893585 2.507779 0.652906 14 6 0 2.704744 0.767667 -0.404696 15 1 0 2.344422 1.146966 -1.401464 16 1 0 3.764288 1.130203 -0.292321 17 6 0 2.700477 -0.754076 -0.421926 18 1 0 2.318935 -1.109246 -1.419864 19 1 0 3.759876 -1.124301 -0.338115 20 6 0 1.898490 -1.412119 0.636575 21 1 0 1.915429 -2.513352 0.623603 22 6 0 1.197937 -0.735486 1.560236 23 1 0 0.612545 -1.249726 2.337847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409347 0.000000 3 O 2.241639 1.216921 0.000000 4 C 2.356241 1.497229 2.507203 0.000000 5 H 3.383004 2.268296 2.926647 1.090249 0.000000 6 C 2.356228 2.303786 3.504791 1.348880 2.216298 7 H 3.382975 3.379173 4.564908 2.216305 2.760330 8 C 1.409329 2.272813 3.403893 2.303786 3.379172 9 O 2.241651 3.403913 4.446320 3.504789 4.564899 10 C 3.684325 3.918430 4.581970 3.911648 4.516697 11 H 3.682960 4.255877 4.874579 4.515968 5.275204 12 C 4.316444 4.480872 5.337327 4.014042 4.503944 13 H 4.793846 5.189021 6.142629 4.683402 5.258986 14 C 4.979724 4.750448 5.572932 3.921389 4.053122 15 H 4.941539 4.705650 5.665165 3.606866 3.699340 16 H 6.067141 5.868276 6.657073 5.029550 5.089145 17 C 4.976715 4.365372 4.924897 3.638045 3.480858 18 H 4.917250 4.095475 4.671515 3.117346 2.684415 19 H 6.067126 5.408524 5.854309 4.700038 4.410334 20 C 4.328738 3.706400 4.005940 3.507884 3.529743 21 H 4.816227 3.956666 3.949208 3.895746 3.706635 22 C 3.694358 3.480628 3.823741 3.655609 4.049374 23 H 3.704448 3.554913 3.599663 4.139091 4.588417 6 7 8 9 10 6 C 0.000000 7 H 1.090245 0.000000 8 C 1.497218 2.268263 0.000000 9 O 2.507176 2.926570 1.216927 0.000000 10 C 3.656887 4.056436 3.479164 3.825815 0.000000 11 H 4.137731 4.596683 3.549190 3.601471 1.100823 12 C 3.508425 3.535823 3.697137 3.993457 1.342300 13 H 3.893499 3.713860 3.938247 3.924000 2.133759 14 C 3.645732 3.486999 4.364784 4.917276 2.487334 15 H 3.146488 2.706056 4.111435 4.673745 3.214990 16 H 4.714625 4.429410 5.409729 5.847961 3.203006 17 C 3.905729 4.030972 4.739020 5.559579 2.896773 18 H 3.563082 3.646868 4.667944 5.624660 3.676888 19 H 5.010362 5.061378 5.859067 6.648554 3.689214 20 C 4.013129 4.498356 4.487708 5.345227 2.425762 21 H 4.684821 5.253054 5.202206 6.157326 3.438892 22 C 3.916979 4.521906 3.930535 4.598200 1.448452 23 H 4.527973 5.286844 4.279710 4.905715 2.186083 11 12 13 14 15 11 H 0.000000 12 C 2.138789 0.000000 13 H 2.496596 1.101452 0.000000 14 C 3.495908 1.482089 2.191915 0.000000 15 H 4.137365 2.121739 2.505095 1.125721 0.000000 16 H 4.125021 2.119711 2.508126 1.125475 1.801805 17 C 3.996182 2.546747 3.527894 1.521846 2.168001 18 H 4.749302 3.288776 4.190485 2.168459 2.256431 19 H 4.763158 3.300506 4.202044 2.167321 2.879736 20 C 3.393496 2.818537 3.919935 2.546715 3.301723 21 H 4.312673 3.919910 5.021263 3.527818 4.205099 22 C 2.186098 2.425740 3.438886 2.896703 3.691845 23 H 2.462759 3.393465 4.312648 3.996088 4.767178 16 17 18 19 20 16 H 0.000000 17 C 2.167718 0.000000 18 H 2.894051 1.125877 0.000000 19 H 2.254974 1.125352 1.801866 0.000000 20 C 3.287469 1.482103 2.120719 2.120760 0.000000 21 H 4.187205 2.191913 2.511989 2.501270 1.101439 22 C 3.674087 2.487355 3.205827 3.212233 1.342295 23 H 4.745032 3.495923 4.129394 4.133062 2.138773 21 22 23 21 H 0.000000 22 C 2.133748 0.000000 23 H 2.496575 1.100821 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): 1.1356019 0.6466783 0.5409418 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2270069456 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000322 0.000000 0.000157 Rot= 1.000000 -0.000001 -0.000058 0.000001 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) = -0.912640861014E-01 A.U. after 11 cycles NFock= 10 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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.09D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.28D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000313412 0.000000239 -0.000118916 2 6 -0.000480851 0.000004318 -0.000278751 3 8 -0.000473810 0.000004238 -0.000250967 4 6 -0.000869032 -0.000000657 -0.000569998 5 1 -0.000096225 0.000003313 -0.000059546 6 6 -0.000872144 0.000005457 -0.000571341 7 1 -0.000097049 -0.000002866 -0.000059764 8 6 -0.000483864 -0.000002332 -0.000279265 9 8 -0.000478060 -0.000002915 -0.000250107 10 6 0.000865424 0.000001856 0.000543584 11 1 0.000089158 -0.000000983 0.000054442 12 6 0.000639099 -0.000007247 0.000378897 13 1 0.000052902 -0.000000517 0.000030861 14 6 0.000395332 -0.000000133 0.000192320 15 1 0.000018272 0.000001535 0.000026069 16 1 0.000032838 -0.000003187 -0.000002496 17 6 0.000353302 -0.000005516 0.000164575 18 1 0.000006718 0.000003527 0.000029034 19 1 0.000024642 -0.000000682 -0.000014141 20 6 0.000653708 0.000005003 0.000388861 21 1 0.000056194 0.000000402 0.000033230 22 6 0.000883104 -0.000004242 0.000556833 23 1 0.000093754 0.000001389 0.000056585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883104 RMS 0.000321906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003335498 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 11.39352 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.176785 0.003207 0.240876 2 6 0 -1.655188 -1.134475 -0.407075 3 8 0 -1.983912 -2.220411 0.032867 4 6 0 -0.778612 -0.674651 -1.530415 5 1 0 -0.260406 -1.381652 -2.178683 6 6 0 -0.776353 0.674208 -1.531221 7 1 0 -0.255809 1.378712 -2.180328 8 6 0 -1.651262 1.138321 -0.408361 9 8 0 -1.976099 2.225912 0.030397 10 6 0 1.202634 0.712906 1.575452 11 1 0 0.610629 1.212933 2.357295 12 6 0 1.897063 1.406310 0.659656 13 1 0 1.902578 2.507737 0.658102 14 6 0 2.710485 0.767636 -0.401942 15 1 0 2.347468 1.147364 -1.397543 16 1 0 3.770508 1.129718 -0.292568 17 6 0 2.705565 -0.754091 -0.419599 18 1 0 2.319630 -1.108860 -1.415978 19 1 0 3.765192 -1.124704 -0.340490 20 6 0 1.907870 -1.412125 0.642132 21 1 0 1.925004 -2.513345 0.629261 22 6 0 1.210583 -0.735493 1.568236 23 1 0 0.628186 -1.249723 2.348077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409334 0.000000 3 O 2.241638 1.216908 0.000000 4 C 2.356237 1.497236 2.507184 0.000000 5 H 3.382988 2.268283 2.926593 1.090247 0.000000 6 C 2.356223 2.303777 3.504767 1.348861 2.216296 7 H 3.382956 3.379171 4.564894 2.216305 2.760368 8 C 1.409315 2.272800 3.403883 2.303778 3.379169 9 O 2.241651 3.403905 4.446331 3.504765 4.564883 10 C 3.702059 3.938322 4.597607 3.936631 4.541056 11 H 3.703018 4.276212 4.891059 4.539522 5.297704 12 C 4.329009 4.495775 5.348639 4.035598 4.525879 13 H 4.804993 5.201731 6.152325 4.701700 5.277613 14 C 4.988285 4.762053 5.581653 3.940488 4.074609 15 H 4.945946 4.712650 5.669994 3.620741 3.715792 16 H 6.076503 5.880294 6.666530 5.048020 5.110057 17 C 4.984684 4.377329 4.934168 3.657829 3.505024 18 H 4.919310 4.100941 4.674951 3.130612 2.704204 19 H 6.075957 5.420797 5.864483 4.718540 4.432879 20 C 4.341495 3.724689 4.021256 3.532848 3.557998 21 H 4.827893 3.974047 3.964987 3.918487 3.733805 22 C 3.712388 3.503381 3.842803 3.682694 4.076853 23 H 3.725317 3.580215 3.622911 4.165632 4.615036 6 7 8 9 10 6 C 0.000000 7 H 1.090243 0.000000 8 C 1.497225 2.268247 0.000000 9 O 2.507155 2.926508 1.216915 0.000000 10 C 3.683654 4.083655 3.501603 3.844571 0.000000 11 H 4.163472 4.622577 3.573594 3.623775 1.100807 12 C 3.533139 3.563864 3.715252 4.008628 1.342282 13 H 3.915563 3.740322 3.955050 3.939234 2.133746 14 C 3.666339 3.512118 4.377476 4.927226 2.487307 15 H 3.162277 2.728245 4.119272 4.679263 3.215291 16 H 4.734522 4.453859 5.423014 5.859133 3.202688 17 C 3.924219 4.052006 4.750084 5.567845 2.896742 18 H 3.574593 3.661301 4.672590 5.627254 3.676298 19 H 5.027877 5.081391 5.870593 6.657822 3.689762 20 C 4.035010 4.520681 4.502859 5.356748 2.425737 21 H 4.703776 5.272366 5.215459 6.167479 3.438865 22 C 3.942310 4.546636 3.950731 4.614089 1.448439 23 H 4.552273 5.310043 4.300766 4.922802 2.186059 11 12 13 14 15 11 H 0.000000 12 C 2.138758 0.000000 13 H 2.496579 1.101443 0.000000 14 C 3.495866 1.482077 2.191886 0.000000 15 H 4.137598 2.121789 2.504839 1.125699 0.000000 16 H 4.124747 2.119677 2.508361 1.125484 1.801756 17 C 3.996134 2.546724 3.527854 1.521837 2.167981 18 H 4.748579 3.288298 4.189931 2.168473 2.256472 19 H 4.763806 3.300943 4.202517 2.167286 2.879166 20 C 3.393456 2.818510 3.919898 2.546691 3.302197 21 H 4.312636 3.919873 5.021216 3.527775 4.205616 22 C 2.186075 2.425715 3.438858 2.896671 3.692357 23 H 2.462735 3.393424 4.312609 3.996037 4.767770 16 17 18 19 20 16 H 0.000000 17 C 2.167713 0.000000 18 H 2.894535 1.125868 0.000000 19 H 2.254937 1.125353 1.801826 0.000000 20 C 3.286951 1.482093 2.120692 2.120801 0.000000 21 H 4.186594 2.191885 2.512233 2.501006 1.101429 22 C 3.673530 2.487329 3.205452 3.212591 1.342277 23 H 4.744359 3.495882 4.129036 4.133379 2.138741 21 22 23 21 H 0.000000 22 C 2.133736 0.000000 23 H 2.496559 1.100805 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): 1.1334232 0.6417763 0.5379989 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.7009166627 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000330 0.000000 0.000160 Rot= 1.000000 -0.000001 -0.000057 0.000001 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) = -0.914647608541E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.03D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.25D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000304514 0.000000158 -0.000117594 2 6 -0.000456367 0.000004205 -0.000261808 3 8 -0.000456244 0.000003782 -0.000240454 4 6 -0.000815253 -0.000000511 -0.000527705 5 1 -0.000090038 0.000003168 -0.000054825 6 6 -0.000818684 0.000005287 -0.000529184 7 1 -0.000090933 -0.000002739 -0.000055056 8 6 -0.000459785 -0.000002316 -0.000262460 9 8 -0.000461351 -0.000002617 -0.000239845 10 6 0.000819097 0.000002162 0.000508533 11 1 0.000084130 -0.000000901 0.000050677 12 6 0.000603722 -0.000007150 0.000353852 13 1 0.000049611 -0.000000510 0.000028526 14 6 0.000381334 -0.000000540 0.000184395 15 1 0.000019032 0.000001887 0.000024464 16 1 0.000031813 -0.000003420 -0.000000952 17 6 0.000334946 -0.000005661 0.000153693 18 1 0.000006354 0.000003802 0.000027826 19 1 0.000022643 -0.000000871 -0.000013803 20 6 0.000619607 0.000005121 0.000364583 21 1 0.000053200 0.000000404 0.000031108 22 6 0.000838471 -0.000004181 0.000523051 23 1 0.000089209 0.000001439 0.000052976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838471 RMS 0.000303958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003453559 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 11.65249 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.180413 0.003208 0.239646 2 6 0 -1.662173 -1.134455 -0.411002 3 8 0 -1.989178 -2.220410 0.030138 4 6 0 -0.790879 -0.674606 -1.538442 5 1 0 -0.275945 -1.381621 -2.189295 6 6 0 -0.788677 0.674236 -1.539273 7 1 0 -0.271492 1.378785 -2.191006 8 6 0 -1.658304 1.138329 -0.412300 9 8 0 -1.981430 2.225926 0.027672 10 6 0 1.215035 0.712887 1.583177 11 1 0 0.625500 1.212915 2.366861 12 6 0 1.906258 1.406277 0.664972 13 1 0 1.911524 2.507697 0.663185 14 6 0 2.716370 0.767601 -0.399138 15 1 0 2.350888 1.147839 -1.393614 16 1 0 3.776872 1.129143 -0.292544 17 6 0 2.710684 -0.754109 -0.417297 18 1 0 2.320297 -1.108404 -1.412098 19 1 0 3.770496 -1.125181 -0.342957 20 6 0 1.917301 -1.412130 0.647654 21 1 0 1.934625 -2.513339 0.634881 22 6 0 1.223302 -0.735499 1.576199 23 1 0 0.643922 -1.249717 2.358271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409323 0.000000 3 O 2.241638 1.216896 0.000000 4 C 2.356233 1.497243 2.507165 0.000000 5 H 3.382972 2.268269 2.926536 1.090245 0.000000 6 C 2.356217 2.303769 3.504744 1.348844 2.216296 7 H 3.382936 3.379169 4.564880 2.216307 2.760410 8 C 1.409302 2.272788 3.403874 2.303770 3.379168 9 O 2.241652 3.403898 4.446344 3.504742 4.564868 10 C 3.719918 3.958250 4.613366 3.961482 4.565253 11 H 3.723115 4.296523 4.907600 4.562922 5.320035 12 C 4.341703 4.510736 5.360065 4.057051 4.547662 13 H 4.816201 5.214446 6.162079 4.719873 5.296079 14 C 4.997082 4.773845 5.590588 3.959643 4.096067 15 H 4.950798 4.720068 5.675239 3.634966 3.732496 16 H 6.086066 5.892463 6.676149 5.066569 5.130978 17 C 4.992788 4.389371 4.943576 3.677530 3.528980 18 H 4.921415 4.106450 4.678480 3.143813 2.723813 19 H 6.084900 5.433103 5.874740 4.736913 4.455156 20 C 4.354413 3.743059 4.036734 3.557696 3.586020 21 H 4.839706 3.991509 3.980923 3.941147 3.760768 22 C 3.730595 3.526201 3.862032 3.709666 4.104164 23 H 3.746366 3.605583 3.646323 4.192109 4.641542 6 7 8 9 10 6 C 0.000000 7 H 1.090241 0.000000 8 C 1.497231 2.268228 0.000000 9 O 2.507134 2.926443 1.216903 0.000000 10 C 3.710263 4.110674 3.524061 3.863453 0.000000 11 H 4.189028 4.648253 3.597924 3.646105 1.100791 12 C 3.557704 3.591652 3.733419 4.023940 1.342266 13 H 3.937446 3.766485 3.971839 3.954537 2.133734 14 C 3.687001 3.537182 4.390374 4.937429 2.487282 15 H 3.178424 2.750644 4.127552 4.685222 3.215685 16 H 4.754525 4.478363 5.436503 5.870563 3.202281 17 C 3.942655 4.072917 4.761240 5.576248 2.896712 18 H 3.586042 3.675619 4.677250 5.629880 3.675646 19 H 5.045308 5.101255 5.882190 6.667229 3.690375 20 C 4.056832 4.542908 4.518108 5.368420 2.425712 21 H 4.722706 5.291618 5.228806 6.177768 3.438839 22 C 3.967565 4.571262 3.971022 4.630149 1.448427 23 H 4.576547 5.333191 4.321929 4.940066 2.186036 11 12 13 14 15 11 H 0.000000 12 C 2.138728 0.000000 13 H 2.496563 1.101433 0.000000 14 C 3.495825 1.482066 2.191858 0.000000 15 H 4.137919 2.121854 2.504531 1.125674 0.000000 16 H 4.124391 2.119631 2.508655 1.125496 1.801704 17 C 3.996087 2.546700 3.527815 1.521829 2.167961 18 H 4.747777 3.287746 4.189282 2.168492 2.256526 19 H 4.764536 3.301452 4.203082 2.167247 2.878504 20 C 3.393418 2.818482 3.919862 2.546667 3.302758 21 H 4.312602 3.919835 5.021169 3.527731 4.206221 22 C 2.186053 2.425690 3.438831 2.896639 3.692994 23 H 2.462716 3.393384 4.312573 3.995987 4.768505 16 17 18 19 20 16 H 0.000000 17 C 2.167709 0.000000 18 H 2.895105 1.125858 0.000000 19 H 2.254897 1.125354 1.801783 0.000000 20 C 3.286343 1.482083 2.120668 2.120845 0.000000 21 H 4.185890 2.191857 2.512510 2.500715 1.101420 22 C 3.672848 2.487304 3.205055 3.212976 1.342260 23 H 4.743539 3.495842 4.128666 4.133716 2.138710 21 22 23 21 H 0.000000 22 C 2.133724 0.000000 23 H 2.496543 1.100789 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): 1.1313179 0.6368998 0.5350390 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 445.1773888635 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000337 0.000000 0.000163 Rot= 1.000000 -0.000001 -0.000056 0.000001 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) = -0.916539576265E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.98D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.22D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.16D-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 8 -0.000295927 0.000000068 -0.000115759 2 6 -0.000432854 0.000004076 -0.000245435 3 8 -0.000438527 0.000003393 -0.000229375 4 6 -0.000764162 -0.000000366 -0.000487850 5 1 -0.000084157 0.000003030 -0.000050401 6 6 -0.000767930 0.000005127 -0.000489476 7 1 -0.000085131 -0.000002616 -0.000050643 8 6 -0.000436711 -0.000002281 -0.000246259 9 8 -0.000444595 -0.000002388 -0.000229074 10 6 0.000773121 0.000002409 0.000473829 11 1 0.000079053 -0.000000807 0.000046952 12 6 0.000569893 -0.000006975 0.000329799 13 1 0.000046487 -0.000000502 0.000026309 14 6 0.000369192 -0.000001003 0.000177465 15 1 0.000019954 0.000002265 0.000022904 16 1 0.000030996 -0.000003683 0.000000700 17 6 0.000317834 -0.000005809 0.000143392 18 1 0.000006002 0.000004139 0.000026728 19 1 0.000020702 -0.000001080 -0.000013517 20 6 0.000587236 0.000005177 0.000341377 21 1 0.000050422 0.000000405 0.000029132 22 6 0.000794413 -0.000004064 0.000489774 23 1 0.000084687 0.000001487 0.000049427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794413 RMS 0.000286685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003587930 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 11.91146 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.184154 0.003208 0.238360 2 6 0 -1.669205 -1.134436 -0.414906 3 8 0 -1.994547 -2.220412 0.027378 4 6 0 -0.803082 -0.674560 -1.546320 5 1 0 -0.291354 -1.381588 -2.199679 6 6 0 -0.800947 0.674266 -1.547179 7 1 0 -0.287068 1.378864 -2.201467 8 6 0 -1.665404 1.138338 -0.416220 9 8 0 -1.986882 2.225939 0.024915 10 6 0 1.227443 0.712871 1.590809 11 1 0 0.640300 1.212903 2.376263 12 6 0 1.915475 1.406245 0.670221 13 1 0 1.920426 2.507656 0.668152 14 6 0 2.722430 0.767562 -0.396266 15 1 0 2.354754 1.148403 -1.389672 16 1 0 3.783414 1.128463 -0.292189 17 6 0 2.715843 -0.754129 -0.415019 18 1 0 2.320926 -1.107861 -1.408219 19 1 0 3.775794 -1.125748 -0.345535 20 6 0 1.926792 -1.412136 0.653141 21 1 0 1.944312 -2.513334 0.640473 22 6 0 1.236081 -0.735502 1.584111 23 1 0 0.659737 -1.249707 2.368409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409312 0.000000 3 O 2.241639 1.216884 0.000000 4 C 2.356229 1.497249 2.507145 0.000000 5 H 3.382955 2.268253 2.926478 1.090244 0.000000 6 C 2.356212 2.303762 3.504722 1.348828 2.216298 7 H 3.382916 3.379168 4.564868 2.216311 2.760456 8 C 1.409289 2.272777 3.403867 2.303763 3.379166 9 O 2.241654 3.403892 4.446358 3.504719 4.564853 10 C 3.737879 3.978192 4.629221 3.986174 4.589260 11 H 3.743198 4.316762 4.924158 4.586123 5.342154 12 C 4.354536 4.525759 5.371607 4.078401 4.569292 13 H 4.827480 5.227169 6.171891 4.737920 5.314381 14 C 5.006152 4.785855 5.599762 3.978891 4.117528 15 H 4.956173 4.727977 5.680965 3.649611 3.749514 16 H 6.095864 5.904814 6.685950 5.085242 5.151952 17 C 5.001044 4.401509 4.953128 3.697162 3.552738 18 H 4.923560 4.111998 4.682096 3.156936 2.743236 19 H 6.093969 5.445448 5.885082 4.755161 4.477164 20 C 4.367507 3.761520 4.052381 3.582437 3.613819 21 H 4.851691 4.009076 3.997036 3.963752 3.787547 22 C 3.748966 3.549071 3.881409 3.736509 4.131289 23 H 3.767575 3.630992 3.669866 4.218499 4.667911 6 7 8 9 10 6 C 0.000000 7 H 1.090239 0.000000 8 C 1.497237 2.268208 0.000000 9 O 2.507112 2.926376 1.216892 0.000000 10 C 3.736687 4.137469 3.546513 3.882433 0.000000 11 H 4.214347 4.673667 3.622126 3.668401 1.100775 12 C 3.582123 3.619189 3.751643 4.039394 1.342251 13 H 3.959151 3.792349 3.988618 3.969908 2.133723 14 C 3.707761 3.562235 4.403518 4.947917 2.487257 15 H 3.195006 2.773328 4.136349 4.691688 3.216176 16 H 4.774690 4.502984 5.450239 5.882289 3.201779 17 C 3.961049 4.093718 4.772501 5.584798 2.896683 18 H 3.597413 3.689806 4.681912 5.632522 3.674907 19 H 5.062663 5.120977 5.893871 6.676786 3.691076 20 C 4.078608 4.565045 4.533467 5.380251 2.425689 21 H 4.741631 5.310826 5.242266 6.188207 3.438814 22 C 3.992732 4.595772 3.991393 4.646366 1.448415 23 H 4.600772 5.356266 4.343178 4.957486 2.186015 11 12 13 14 15 11 H 0.000000 12 C 2.138699 0.000000 13 H 2.496548 1.101424 0.000000 14 C 3.495785 1.482055 2.191832 0.000000 15 H 4.138330 2.121934 2.504166 1.125647 0.000000 16 H 4.123946 2.119574 2.509015 1.125508 1.801648 17 C 3.996042 2.546675 3.527774 1.521821 2.167939 18 H 4.746868 3.287101 4.188518 2.168517 2.256593 19 H 4.765375 3.302050 4.203758 2.167204 2.877732 20 C 3.393382 2.818455 3.919826 2.546641 3.303422 21 H 4.312570 3.919798 5.021123 3.527687 4.206931 22 C 2.186033 2.425665 3.438806 2.896607 3.693767 23 H 2.462699 3.393346 4.312538 3.995936 4.769400 16 17 18 19 20 16 H 0.000000 17 C 2.167706 0.000000 18 H 2.895780 1.125847 0.000000 19 H 2.254855 1.125355 1.801738 0.000000 20 C 3.285626 1.482073 2.120644 2.120891 0.000000 21 H 4.185073 2.191832 2.512834 2.500386 1.101410 22 C 3.672026 2.487281 3.204619 3.213404 1.342245 23 H 4.742555 3.495803 4.128267 4.134086 2.138680 21 22 23 21 H 0.000000 22 C 2.133713 0.000000 23 H 2.496527 1.100773 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): 1.1292880 0.6320478 0.5320615 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.6563263886 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000346 0.000000 0.000166 Rot= 1.000000 -0.000002 -0.000055 0.000002 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) = -0.918321380190E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.93D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.18D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000287571 -0.000000008 -0.000113442 2 6 -0.000410293 0.000003918 -0.000229671 3 8 -0.000420736 0.000003067 -0.000217889 4 6 -0.000715741 -0.000000224 -0.000450390 5 1 -0.000078584 0.000002896 -0.000046265 6 6 -0.000719903 0.000004982 -0.000452197 7 1 -0.000079646 -0.000002501 -0.000046522 8 6 -0.000414647 -0.000002227 -0.000230667 9 8 -0.000427877 -0.000002226 -0.000217955 10 6 0.000727671 0.000002589 0.000439669 11 1 0.000073948 -0.000000700 0.000043288 12 6 0.000537534 -0.000006725 0.000306708 13 1 0.000043514 -0.000000496 0.000024200 14 6 0.000358860 -0.000001530 0.000171507 15 1 0.000021046 0.000002674 0.000021394 16 1 0.000030378 -0.000003987 0.000002470 17 6 0.000301793 -0.000005970 0.000133576 18 1 0.000005644 0.000004550 0.000025751 19 1 0.000018790 -0.000001309 -0.000013308 20 6 0.000556563 0.000005165 0.000319240 21 1 0.000047848 0.000000406 0.000027294 22 6 0.000751181 -0.000003883 0.000457242 23 1 0.000080227 0.000001538 0.000045967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751181 RMS 0.000270111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003743723 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 12.17043 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.188016 0.003206 0.237022 2 6 0 -1.676288 -1.134416 -0.418784 3 8 0 -2.000017 -2.220414 0.024598 4 6 0 -0.815225 -0.674512 -1.554050 5 1 0 -0.306634 -1.381552 -2.209837 6 6 0 -0.813169 0.674300 -1.554942 7 1 0 -0.302542 1.378947 -2.211714 8 6 0 -1.672569 1.138346 -0.420119 9 8 0 -1.992454 2.225953 0.022131 10 6 0 1.239835 0.712859 1.598326 11 1 0 0.654981 1.212898 2.385459 12 6 0 1.924716 1.406213 0.675395 13 1 0 1.929282 2.507616 0.672993 14 6 0 2.728703 0.767518 -0.393310 15 1 0 2.359152 1.149074 -1.385711 16 1 0 3.790176 1.127655 -0.291434 17 6 0 2.721050 -0.754151 -0.412767 18 1 0 2.321500 -1.107209 -1.404340 19 1 0 3.781085 -1.126426 -0.348247 20 6 0 1.936351 -1.412142 0.658594 21 1 0 1.954088 -2.513328 0.646047 22 6 0 1.248910 -0.735502 1.591956 23 1 0 0.675614 -1.249691 2.378473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409302 0.000000 3 O 2.241641 1.216873 0.000000 4 C 2.356225 1.497254 2.507125 0.000000 5 H 3.382938 2.268237 2.926420 1.090242 0.000000 6 C 2.356206 2.303755 3.504701 1.348814 2.216302 7 H 3.382895 3.379167 4.564856 2.216317 2.760503 8 C 1.409277 2.272766 3.403861 2.303756 3.379165 9 O 2.241657 3.403887 4.446374 3.504698 4.564840 10 C 3.755919 3.998117 4.645144 4.010679 4.613050 11 H 3.763213 4.336875 4.940680 4.609073 5.364012 12 C 4.367513 4.540844 5.383261 4.099649 4.590765 13 H 4.838832 5.239897 6.181754 4.755837 5.332510 14 C 5.015538 4.798120 5.609205 3.998274 4.139027 15 H 4.962159 4.736461 5.687248 3.664762 3.766919 16 H 6.105934 5.917382 6.695952 5.104088 5.173030 17 C 5.009466 4.413754 4.962831 3.716734 3.576306 18 H 4.925731 4.117569 4.685787 3.169966 2.762459 19 H 6.103178 5.457835 5.895504 4.773285 4.498895 20 C 4.380792 3.780085 4.068200 3.607085 3.641403 21 H 4.863875 4.026773 4.013346 3.986323 3.814165 22 C 3.767492 3.571973 3.900910 3.763206 4.158212 23 H 3.788924 3.656416 3.693513 4.244781 4.694122 6 7 8 9 10 6 C 0.000000 7 H 1.090237 0.000000 8 C 1.497241 2.268187 0.000000 9 O 2.507090 2.926308 1.216881 0.000000 10 C 3.762899 4.164013 3.568930 3.901479 0.000000 11 H 4.239376 4.698768 3.646137 3.690598 1.100760 12 C 3.606399 3.646481 3.769929 4.054991 1.342238 13 H 3.980676 3.817914 4.005387 3.985345 2.133713 14 C 3.728664 3.587323 4.416948 4.958725 2.487233 15 H 3.212113 2.796380 4.145752 4.698741 3.216773 16 H 4.795077 4.527799 5.464271 5.894352 3.201169 17 C 3.979414 4.114417 4.783878 5.593503 2.896655 18 H 3.608684 3.703839 4.686555 5.635156 3.674051 19 H 5.079950 5.140566 5.905650 6.686507 3.691892 20 C 4.100346 4.587100 4.548947 5.392247 2.425667 21 H 4.760571 5.330008 5.255862 6.198811 3.438790 22 C 4.017794 4.620151 4.011831 4.662725 1.448403 23 H 4.624929 5.379251 4.364493 4.975042 2.185996 11 12 13 14 15 11 H 0.000000 12 C 2.138671 0.000000 13 H 2.496533 1.101415 0.000000 14 C 3.495746 1.482045 2.191807 0.000000 15 H 4.138840 2.122031 2.503734 1.125617 0.000000 16 H 4.123405 2.119503 2.509449 1.125523 1.801590 17 C 3.995997 2.546648 3.527732 1.521812 2.167915 18 H 4.745815 3.286340 4.187614 2.168547 2.256674 19 H 4.766352 3.302758 4.204565 2.167155 2.876825 20 C 3.393348 2.818429 3.919791 2.546613 3.304205 21 H 4.312540 3.919762 5.021078 3.527640 4.207768 22 C 2.186015 2.425642 3.438781 2.896573 3.694694 23 H 2.462686 3.393311 4.312506 3.995883 4.770477 16 17 18 19 20 16 H 0.000000 17 C 2.167705 0.000000 18 H 2.896582 1.125837 0.000000 19 H 2.254815 1.125356 1.801691 0.000000 20 C 3.284781 1.482065 2.120618 2.120944 0.000000 21 H 4.184119 2.191808 2.513216 2.500007 1.101401 22 C 3.671041 2.487259 3.204123 3.213895 1.342230 23 H 4.741378 3.495767 4.127822 4.134506 2.138652 21 22 23 21 H 0.000000 22 C 2.133703 0.000000 23 H 2.496512 1.100758 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): 1.1273360 0.6272192 0.5290659 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 444.1376510550 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000355 0.000000 0.000169 Rot= 1.000000 -0.000002 -0.000053 0.000002 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) = -0.919997790392E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.49D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.88D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000279373 -0.000000092 -0.000110671 2 6 -0.000388674 0.000003749 -0.000214519 3 8 -0.000402942 0.000002787 -0.000206143 4 6 -0.000669995 -0.000000078 -0.000415288 5 1 -0.000073319 0.000002769 -0.000042412 6 6 -0.000674575 0.000004855 -0.000417286 7 1 -0.000074478 -0.000002392 -0.000042684 8 6 -0.000393597 -0.000002165 -0.000215729 9 8 -0.000411287 -0.000002104 -0.000206639 10 6 0.000682906 0.000002707 0.000406217 11 1 0.000068841 -0.000000580 0.000039710 12 6 0.000506576 -0.000006402 0.000284552 13 1 0.000040677 -0.000000491 0.000022187 14 6 0.000350299 -0.000002140 0.000166498 15 1 0.000022330 0.000003117 0.000019939 16 1 0.000029944 -0.000004350 0.000004376 17 6 0.000286653 -0.000006140 0.000124136 18 1 0.000005257 0.000005048 0.000024914 19 1 0.000016864 -0.000001552 -0.000013202 20 6 0.000527574 0.000005095 0.000298176 21 1 0.000045468 0.000000408 0.000025590 22 6 0.000708992 -0.000003641 0.000425662 23 1 0.000075858 0.000001592 0.000042617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708992 RMS 0.000254258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003933426 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 12.42940 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.192004 0.003203 0.235634 2 6 0 -1.683424 -1.134398 -0.422633 3 8 0 -2.005585 -2.220418 0.021805 4 6 0 -0.827312 -0.674462 -1.561630 5 1 0 -0.321789 -1.381513 -2.219770 6 6 0 -0.825348 0.674337 -1.562562 7 1 0 -0.317923 1.379037 -2.221751 8 6 0 -1.679803 1.138355 -0.423993 9 8 0 -1.998149 2.225966 0.019328 10 6 0 1.252187 0.712850 1.605701 11 1 0 0.669489 1.212900 2.394405 12 6 0 1.933981 1.406181 0.680488 13 1 0 1.938088 2.507577 0.677697 14 6 0 2.735228 0.767467 -0.390248 15 1 0 2.364183 1.149875 -1.381726 16 1 0 3.797201 1.126692 -0.290197 17 6 0 2.726309 -0.754175 -0.410543 18 1 0 2.321990 -1.106423 -1.400460 19 1 0 3.786364 -1.127238 -0.351129 20 6 0 1.945989 -1.412148 0.664012 21 1 0 1.963977 -2.513323 0.651614 22 6 0 1.261777 -0.735498 1.599718 23 1 0 0.691539 -1.249670 2.388445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409292 0.000000 3 O 2.241644 1.216862 0.000000 4 C 2.356220 1.497259 2.507105 0.000000 5 H 3.382921 2.268220 2.926361 1.090240 0.000000 6 C 2.356200 2.303749 3.504681 1.348801 2.216307 7 H 3.382874 3.379168 4.564846 2.216324 2.760553 8 C 1.409266 2.272757 3.403855 2.303750 3.379165 9 O 2.241661 3.403884 4.446391 3.504678 4.564827 10 C 3.774008 4.017994 4.661101 4.034964 4.636592 11 H 3.783095 4.356800 4.957109 4.631713 5.385557 12 C 4.380639 4.555989 5.395022 4.120790 4.612075 13 H 4.850254 5.252624 6.191663 4.773614 5.350456 14 C 5.025281 4.810679 5.618946 4.017834 4.160604 15 H 4.968858 4.745617 5.694176 3.680518 3.784797 16 H 6.116315 5.930204 6.706178 5.123165 5.194268 17 C 5.018064 4.426111 4.972686 3.736252 3.599688 18 H 4.927902 4.123139 4.689534 3.182872 2.781459 19 H 6.112535 5.470261 5.905997 4.791277 4.520332 20 C 4.394283 3.798761 4.084198 3.631648 3.668781 21 H 4.876282 4.044624 4.029873 4.008885 3.840647 22 C 3.786160 3.594890 3.920517 3.789742 4.184914 23 H 3.810395 3.681834 3.717233 4.270934 4.720156 6 7 8 9 10 6 C 0.000000 7 H 1.090234 0.000000 8 C 1.497245 2.268166 0.000000 9 O 2.507067 2.926240 1.216871 0.000000 10 C 3.788868 4.190279 3.591278 3.920558 0.000000 11 H 4.264056 4.723503 3.669891 3.712625 1.100745 12 C 3.630532 3.673527 3.788277 4.070727 1.342226 13 H 4.002013 3.843174 4.022141 4.000839 2.133704 14 C 3.749760 3.612500 4.430711 4.969892 2.487209 15 H 3.229852 2.819903 4.155864 4.706470 3.217490 16 H 4.815755 4.552892 5.478650 5.906800 3.200437 17 C 3.997757 4.135023 4.795380 5.602368 2.896625 18 H 3.619823 3.717684 4.691147 5.637749 3.673042 19 H 5.097170 5.160022 5.917534 6.696403 3.692853 20 C 4.122058 4.609082 4.564558 5.404416 2.425646 21 H 4.779549 5.349184 5.269613 6.209597 3.438768 22 C 4.042740 4.644388 4.032323 4.679211 1.448393 23 H 4.649001 5.402131 4.385857 4.992713 2.185978 11 12 13 14 15 11 H 0.000000 12 C 2.138646 0.000000 13 H 2.496520 1.101407 0.000000 14 C 3.495708 1.482036 2.191785 0.000000 15 H 4.139459 2.122144 2.503225 1.125584 0.000000 16 H 4.122754 2.119419 2.509973 1.125539 1.801530 17 C 3.995951 2.546620 3.527688 1.521804 2.167888 18 H 4.744577 3.285434 4.186539 2.168584 2.256770 19 H 4.767506 3.303600 4.205531 2.167101 2.875756 20 C 3.393315 2.818403 3.919756 2.546583 3.305131 21 H 4.312512 3.919726 5.021034 3.527590 4.208759 22 C 2.185998 2.425620 3.438758 2.896537 3.695800 23 H 2.462676 3.393276 4.312475 3.995828 4.771765 16 17 18 19 20 16 H 0.000000 17 C 2.167708 0.000000 18 H 2.897539 1.125827 0.000000 19 H 2.254780 1.125355 1.801644 0.000000 20 C 3.283780 1.482057 2.120587 2.121005 0.000000 21 H 4.182993 2.191786 2.513672 2.499564 1.101392 22 C 3.669865 2.487238 3.203546 3.214468 1.342217 23 H 4.739974 3.495731 4.127311 4.134997 2.138625 21 22 23 21 H 0.000000 22 C 2.133694 0.000000 23 H 2.496498 1.100742 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): 1.1254639 0.6224137 0.5260520 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.6213136677 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000364 0.000000 0.000171 Rot= 1.000000 -0.000002 -0.000052 0.000002 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) = -0.921573714890E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.83D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.14D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.04D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000271276 -0.000000179 -0.000107478 2 6 -0.000367990 0.000003574 -0.000200001 3 8 -0.000385215 0.000002547 -0.000194271 4 6 -0.000626874 0.000000072 -0.000382476 5 1 -0.000068357 0.000002646 -0.000038829 6 6 -0.000631936 0.000004748 -0.000384703 7 1 -0.000069628 -0.000002289 -0.000039119 8 6 -0.000373538 -0.000002083 -0.000201456 9 8 -0.000394930 -0.000002032 -0.000195254 10 6 0.000638964 0.000002759 0.000373603 11 1 0.000063741 -0.000000447 0.000036224 12 6 0.000476955 -0.000006011 0.000263290 13 1 0.000037952 -0.000000491 0.000020254 14 6 0.000343503 -0.000002835 0.000162442 15 1 0.000023827 0.000003590 0.000018562 16 1 0.000029671 -0.000004795 0.000006424 17 6 0.000272223 -0.000006323 0.000114946 18 1 0.000004820 0.000005657 0.000024246 19 1 0.000014871 -0.000001808 -0.000013231 20 6 0.000500267 0.000004971 0.000278187 21 1 0.000043286 0.000000413 0.000024019 22 6 0.000668045 -0.000003338 0.000395221 23 1 0.000071620 0.000001652 0.000039401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668045 RMS 0.000239142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.004176327 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 12.68837 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.196123 0.003199 0.234201 2 6 0 -1.690614 -1.134380 -0.426447 3 8 0 -2.011246 -2.220423 0.019009 4 6 0 -0.839347 -0.674409 -1.569063 5 1 0 -0.336819 -1.381469 -2.229481 6 6 0 -0.837491 0.674378 -1.570041 7 1 0 -0.333219 1.379132 -2.231583 8 6 0 -1.687110 1.138365 -0.427841 9 8 0 -2.003967 2.225978 0.016513 10 6 0 1.264467 0.712846 1.612907 11 1 0 0.683763 1.212910 2.403050 12 6 0 1.943266 1.406150 0.685490 13 1 0 1.946830 2.507537 0.682248 14 6 0 2.742052 0.767409 -0.387055 15 1 0 2.369964 1.150831 -1.377710 16 1 0 3.804542 1.125541 -0.288380 17 6 0 2.731619 -0.754202 -0.408353 18 1 0 2.322355 -1.105470 -1.396575 19 1 0 3.791622 -1.128215 -0.354227 20 6 0 1.955716 -1.412154 0.669397 21 1 0 1.974006 -2.513318 0.657187 22 6 0 1.274672 -0.735490 1.607384 23 1 0 0.707501 -1.249640 2.398314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409284 0.000000 3 O 2.241647 1.216851 0.000000 4 C 2.356216 1.497264 2.507086 0.000000 5 H 3.382905 2.268203 2.926304 1.090239 0.000000 6 C 2.356195 2.303743 3.504662 1.348789 2.216313 7 H 3.382853 3.379168 4.564837 2.216332 2.760604 8 C 1.409254 2.272748 3.403850 2.303744 3.379164 9 O 2.241665 3.403881 4.446408 3.504658 4.564815 10 C 3.792112 4.037786 4.677059 4.058995 4.659852 11 H 3.802769 4.376470 4.973379 4.653978 5.406730 12 C 4.393913 4.571190 5.406884 4.141819 4.633213 13 H 4.861740 5.265336 6.201602 4.791238 5.368202 14 C 5.035429 4.823575 5.629020 4.037623 4.182303 15 H 4.976392 4.755564 5.701858 3.696998 3.803253 16 H 6.127048 5.943319 6.716647 5.142535 5.215730 17 C 5.026846 4.438582 4.982691 3.755717 3.622883 18 H 4.930033 4.128669 4.693304 3.195610 2.800199 19 H 6.122045 5.482715 5.916545 4.809120 4.541447 20 C 4.407991 3.817559 4.100377 3.656138 3.695964 21 H 4.888941 4.062656 4.046640 4.031467 3.867020 22 C 3.804959 3.617804 3.940205 3.816100 4.211380 23 H 3.831974 3.707225 3.741002 4.296941 4.745995 6 7 8 9 10 6 C 0.000000 7 H 1.090232 0.000000 8 C 1.497249 2.268143 0.000000 9 O 2.507046 2.926171 1.216861 0.000000 10 C 3.814560 4.216236 3.613520 3.939632 0.000000 11 H 4.288319 4.747811 3.693310 3.734402 1.100730 12 C 3.654520 3.700328 3.806684 4.086599 1.342214 13 H 4.023148 3.868118 4.038867 4.016376 2.133697 14 C 3.771106 3.637826 4.444856 4.981464 2.487183 15 H 3.248349 2.844015 4.166804 4.714983 3.218345 16 H 4.836804 4.578363 5.493437 5.919687 3.199560 17 C 4.016081 4.155540 4.807011 5.611395 2.896594 18 H 3.630782 3.731295 4.695642 5.640250 3.671836 19 H 5.114317 5.179341 5.929528 6.706482 3.693999 20 C 4.143755 4.631003 4.580312 5.416766 2.425626 21 H 4.798590 5.368375 5.283544 6.220583 3.438747 22 C 4.067554 4.668470 4.052854 4.695811 1.448383 23 H 4.672974 5.424895 4.407253 5.010484 2.185961 11 12 13 14 15 11 H 0.000000 12 C 2.138621 0.000000 13 H 2.496509 1.101398 0.000000 14 C 3.495670 1.482026 2.191765 0.000000 15 H 4.140203 2.122276 2.502623 1.125548 0.000000 16 H 4.121976 2.119319 2.510603 1.125557 1.801469 17 C 3.995902 2.546589 3.527641 1.521796 2.167856 18 H 4.743102 3.284347 4.185253 2.168629 2.256882 19 H 4.768881 3.304608 4.206689 2.167041 2.874488 20 C 3.393284 2.818378 3.919723 2.546549 3.306228 21 H 4.312486 3.919691 5.020991 3.527535 4.209938 22 C 2.185983 2.425599 3.438735 2.896498 3.697116 23 H 2.462668 3.393243 4.312447 3.995768 4.773301 16 17 18 19 20 16 H 0.000000 17 C 2.167715 0.000000 18 H 2.898686 1.125819 0.000000 19 H 2.254754 1.125354 1.801597 0.000000 20 C 3.282589 1.482050 2.120547 2.121080 0.000000 21 H 4.181656 2.191767 2.514224 2.499039 1.101383 22 C 3.668460 2.487216 3.202858 3.215150 1.342205 23 H 4.738297 3.495696 4.126708 4.135580 2.138598 21 22 23 21 H 0.000000 22 C 2.133686 0.000000 23 H 2.496485 1.100728 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): 1.1236740 0.6176309 0.5230197 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.1073095503 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 -0.000003 -0.000050 0.000003 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) = -0.923054187046E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.78D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000263226 -0.000000264 -0.000103902 2 6 -0.000348211 0.000003384 -0.000186128 3 8 -0.000367628 0.000002344 -0.000182389 4 6 -0.000586332 0.000000230 -0.000351885 5 1 -0.000063695 0.000002528 -0.000035510 6 6 -0.000591941 0.000004667 -0.000354377 7 1 -0.000065089 -0.000002192 -0.000035817 8 6 -0.000354485 -0.000001991 -0.000187860 9 8 -0.000378892 -0.000001995 -0.000183926 10 6 0.000595927 0.000002749 0.000341918 11 1 0.000058663 -0.000000304 0.000032841 12 6 0.000448611 -0.000005557 0.000242878 13 1 0.000035328 -0.000000498 0.000018391 14 6 0.000338479 -0.000003640 0.000159333 15 1 0.000025577 0.000004091 0.000017298 16 1 0.000029520 -0.000005351 0.000008640 17 6 0.000258300 -0.000006513 0.000105864 18 1 0.000004314 0.000006405 0.000023787 19 1 0.000012739 -0.000002065 -0.000013432 20 6 0.000474649 0.000004793 0.000259279 21 1 0.000041297 0.000000423 0.000022578 22 6 0.000628549 -0.000002971 0.000366082 23 1 0.000067546 0.000001726 0.000036338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628549 RMS 0.000224778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 16 Maximum DWI gradient std dev = 0.004500687 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 12.94734 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.200375 0.003192 0.232729 2 6 0 -1.697857 -1.134362 -0.430223 3 8 0 -2.016994 -2.220429 0.016220 4 6 0 -0.851331 -0.674352 -1.576345 5 1 0 -0.351726 -1.381418 -2.238968 6 6 0 -0.849604 0.674424 -1.577379 7 1 0 -0.348438 1.379235 -2.241213 8 6 0 -1.694494 1.138375 -0.431658 9 8 0 -2.009908 2.225989 0.013693 10 6 0 1.276644 0.712847 1.619914 11 1 0 0.697731 1.212927 2.411340 12 6 0 1.952565 1.406119 0.690389 13 1 0 1.955491 2.507498 0.686625 14 6 0 2.749224 0.767341 -0.383704 15 1 0 2.376638 1.151978 -1.373657 16 1 0 3.812256 1.124157 -0.285861 17 6 0 2.736976 -0.754231 -0.406209 18 1 0 2.322534 -1.104309 -1.392685 19 1 0 3.796837 -1.129392 -0.357607 20 6 0 1.965541 -1.412161 0.674750 21 1 0 1.984204 -2.513312 0.662780 22 6 0 1.287584 -0.735477 1.614941 23 1 0 0.723493 -1.249600 2.408067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409275 0.000000 3 O 2.241650 1.216841 0.000000 4 C 2.356212 1.497268 2.507068 0.000000 5 H 3.382889 2.268186 2.926249 1.090237 0.000000 6 C 2.356189 2.303737 3.504644 1.348778 2.216319 7 H 3.382832 3.379169 4.564829 2.216342 2.760656 8 C 1.409243 2.272740 3.403846 2.303739 3.379165 9 O 2.241669 3.403879 4.446424 3.504640 4.564804 10 C 3.810191 4.057450 4.692974 4.082729 4.682788 11 H 3.822149 4.395803 4.989416 4.675794 5.427463 12 C 4.407331 4.586436 5.418833 4.162725 4.654164 13 H 4.873274 5.278015 6.211552 4.808686 5.385723 14 C 5.046033 4.836856 5.639464 4.057693 4.204172 15 H 4.984901 4.766438 5.710420 3.714344 3.822411 16 H 6.138178 5.956769 6.727382 5.162270 5.237487 17 C 5.035808 4.451160 4.992837 3.775122 3.645881 18 H 4.932062 4.134100 4.697046 3.208117 2.818625 19 H 6.131704 5.495177 5.927120 4.826785 4.562193 20 C 4.421930 3.836486 4.116740 3.680565 3.722959 21 H 4.901881 4.080899 4.063669 4.054099 3.893314 22 C 3.823873 3.640696 3.959954 3.842266 4.237593 23 H 3.853646 3.732574 3.764799 4.322791 4.771625 6 7 8 9 10 6 C 0.000000 7 H 1.090230 0.000000 8 C 1.497253 2.268120 0.000000 9 O 2.507024 2.926103 1.216852 0.000000 10 C 3.839934 4.241847 3.635614 3.958658 0.000000 11 H 4.312088 4.771622 3.716307 3.755837 1.100716 12 C 3.678355 3.726879 3.825143 4.102597 1.342204 13 H 4.044061 3.892724 4.055546 4.031932 2.133690 14 C 3.792764 3.663368 4.459440 4.993488 2.487157 15 H 3.267751 2.868857 4.178716 4.724408 3.219362 16 H 4.858314 4.604328 5.508698 5.933074 3.198513 17 C 4.034383 4.175966 4.818769 5.620581 2.896560 18 H 3.641491 3.744606 4.699970 5.642591 3.670381 19 H 5.131375 5.198508 5.941631 6.716751 3.695377 20 C 4.165449 4.652873 4.596219 5.429303 2.425608 21 H 4.817722 5.387608 5.297682 6.231791 3.438728 22 C 4.092225 4.692387 4.073412 4.712508 1.448374 23 H 4.696837 5.447532 4.428671 5.028342 2.185946 11 12 13 14 15 11 H 0.000000 12 C 2.138599 0.000000 13 H 2.496501 1.101390 0.000000 14 C 3.495632 1.482018 2.191749 0.000000 15 H 4.141092 2.122430 2.501911 1.125510 0.000000 16 H 4.121049 2.119202 2.511362 1.125578 1.801408 17 C 3.995850 2.546554 3.527588 1.521787 2.167817 18 H 4.741327 3.283035 4.183706 2.168682 2.257016 19 H 4.770534 3.305821 4.208081 2.166973 2.872973 20 C 3.393255 2.818353 3.919690 2.546510 3.307534 21 H 4.312463 3.919656 5.020949 3.527474 4.211346 22 C 2.185969 2.425578 3.438715 2.896452 3.698681 23 H 2.462664 3.393211 4.312420 3.995700 4.775133 16 17 18 19 20 16 H 0.000000 17 C 2.167729 0.000000 18 H 2.900067 1.125812 0.000000 19 H 2.254743 1.125351 1.801551 0.000000 20 C 3.281164 1.482045 2.120497 2.121170 0.000000 21 H 4.180057 2.191751 2.514895 2.498412 1.101374 22 C 3.666777 2.487194 3.202026 3.215970 1.342194 23 H 4.736288 3.495662 4.125986 4.136284 2.138574 21 22 23 21 H 0.000000 22 C 2.133679 0.000000 23 H 2.496474 1.100713 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): 1.1219687 0.6128715 0.5199698 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 442.5956985643 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000385 0.000000 0.000175 Rot= 1.000000 -0.000003 -0.000048 0.000003 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) = -0.924444360185E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.74D-08 Max=6.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000255197 -0.000000356 -0.000099983 2 6 -0.000329324 0.000003199 -0.000172902 3 8 -0.000350235 0.000002164 -0.000170597 4 6 -0.000548307 0.000000402 -0.000323442 5 1 -0.000059322 0.000002416 -0.000032444 6 6 -0.000554532 0.000004612 -0.000326228 7 1 -0.000060856 -0.000002102 -0.000032768 8 6 -0.000336415 -0.000001891 -0.000174953 9 8 -0.000363268 -0.000001982 -0.000172767 10 6 0.000553881 0.000002672 0.000311233 11 1 0.000053615 -0.000000154 0.000029557 12 6 0.000421473 -0.000005044 0.000223251 13 1 0.000032785 -0.000000520 0.000016582 14 6 0.000335280 -0.000004568 0.000157183 15 1 0.000027627 0.000004601 0.000016211 16 1 0.000029426 -0.000006063 0.000011039 17 6 0.000244667 -0.000006715 0.000096723 18 1 0.000003721 0.000007339 0.000023601 19 1 0.000010372 -0.000002307 -0.000013850 20 6 0.000450748 0.000004573 0.000241454 21 1 0.000039508 0.000000445 0.000021270 22 6 0.000590680 -0.000002535 0.000338388 23 1 0.000063673 0.000001815 0.000033440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590680 RMS 0.000211180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 14 Maximum DWI gradient std dev = 0.004952156 at pt 96 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25897 NET REACTION COORDINATE UP TO THIS POINT = 13.20631 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.204762 0.003183 0.231223 2 6 0 -1.705152 -1.134344 -0.433954 3 8 0 -2.022823 -2.220436 0.013446 4 6 0 -0.863266 -0.674291 -1.583477 5 1 0 -0.366507 -1.381360 -2.248231 6 6 0 -0.861691 0.674475 -1.584576 7 1 0 -0.363587 1.379346 -2.250645 8 6 0 -1.701959 1.138385 -0.435441 9 8 0 -2.015975 2.225998 0.010877 10 6 0 1.288678 0.712853 1.626689 11 1 0 0.711309 1.212954 2.419210 12 6 0 1.961868 1.406088 0.695168 13 1 0 1.964045 2.507458 0.690799 14 6 0 2.756803 0.767261 -0.380161 15 1 0 2.384371 1.153357 -1.369557 16 1 0 3.820409 1.122484 -0.282499 17 6 0 2.742365 -0.754261 -0.404124 18 1 0 2.322440 -1.102888 -1.388789 19 1 0 3.801978 -1.130816 -0.361356 20 6 0 1.975476 -1.412168 0.680072 21 1 0 1.994606 -2.513306 0.668413 22 6 0 1.300504 -0.735458 1.622375 23 1 0 0.739512 -1.249547 2.417698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409268 0.000000 3 O 2.241653 1.216831 0.000000 4 C 2.356208 1.497272 2.507050 0.000000 5 H 3.382874 2.268169 2.926195 1.090236 0.000000 6 C 2.356183 2.303733 3.504627 1.348767 2.216326 7 H 3.382812 3.379171 4.564822 2.216352 2.760708 8 C 1.409233 2.272732 3.403842 2.303733 3.379165 9 O 2.241674 3.403878 4.446440 3.504622 4.564794 10 C 3.828195 4.076936 4.708798 4.106117 4.705356 11 H 3.841133 4.414707 5.005132 4.697072 5.447675 12 C 4.420882 4.601712 5.430855 4.183490 4.674911 13 H 4.884829 5.290633 6.221487 4.825924 5.402987 14 C 5.057147 4.850571 5.650317 4.078105 4.226266 15 H 4.994550 4.778402 5.720012 3.732721 3.842419 16 H 6.149750 5.970598 6.738402 5.182447 5.259620 17 C 5.044943 4.463829 5.003105 3.794449 3.668661 18 H 4.933902 4.139348 4.700691 3.220299 2.836657 19 H 6.141501 5.507610 5.937681 4.844223 4.582504 20 C 4.436109 3.855549 4.133289 3.704939 3.749772 21 H 4.915133 4.099385 4.080991 4.076814 3.919562 22 C 3.842887 3.663546 3.979738 3.868221 4.263533 23 H 3.875404 3.757868 3.788607 4.348473 4.797036 6 7 8 9 10 6 C 0.000000 7 H 1.090228 0.000000 8 C 1.497256 2.268097 0.000000 9 O 2.507003 2.926035 1.216843 0.000000 10 C 3.864943 4.267072 3.657509 3.977585 0.000000 11 H 4.335273 4.794855 3.738778 3.776825 1.100703 12 C 3.702024 3.753168 3.843641 4.118707 1.342196 13 H 4.064719 3.916963 4.072145 4.047477 2.133686 14 C 3.814803 3.689199 4.474522 5.006020 2.487127 15 H 3.288233 2.894592 4.191764 4.734891 3.220570 16 H 4.880387 4.630918 5.524509 5.947032 3.197258 17 C 4.052650 4.196291 4.830643 5.629917 2.896520 18 H 3.651855 3.757529 4.704038 5.644678 3.668609 19 H 5.148316 5.217495 5.953830 6.727209 3.697042 20 C 4.187150 4.674705 4.612290 5.442036 2.425591 21 H 4.836976 5.406913 5.312055 6.243245 3.438710 22 C 4.116738 4.716130 4.093982 4.729290 1.448366 23 H 4.720584 5.470039 4.450102 5.046277 2.185932 11 12 13 14 15 11 H 0.000000 12 C 2.138579 0.000000 13 H 2.496496 1.101381 0.000000 14 C 3.495593 1.482010 2.191736 0.000000 15 H 4.142154 2.122609 2.501065 1.125468 0.000000 16 H 4.119942 2.119065 2.512280 1.125602 1.801348 17 C 3.995790 2.546512 3.527527 1.521779 2.167770 18 H 4.739170 3.281440 4.181833 2.168746 2.257177 19 H 4.772530 3.307284 4.209759 2.166897 2.871154 20 C 3.393227 2.818329 3.919658 2.546464 3.309093 21 H 4.312442 3.919621 5.020907 3.527403 4.213034 22 C 2.185957 2.425558 3.438695 2.896399 3.700547 23 H 2.462664 3.393179 4.312395 3.995623 4.777323 16 17 18 19 20 16 H 0.000000 17 C 2.167751 0.000000 18 H 2.901736 1.125808 0.000000 19 H 2.254755 1.125346 1.801508 0.000000 20 C 3.279449 1.482040 2.120431 2.121284 0.000000 21 H 4.178129 2.191739 2.515718 2.497659 1.101365 22 C 3.664753 2.487170 3.201011 3.216966 1.342184 23 H 4.733870 3.495627 4.125108 4.137142 2.138550 21 22 23 21 H 0.000000 22 C 2.133674 0.000000 23 H 2.496466 1.100699 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): 1.1203504 0.6081367 0.5169034 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 442.0866353179 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000395 0.000000 0.000177 Rot= 1.000000 -0.000004 -0.000045 0.000004 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) = -0.925749513316E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.70D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000247161 -0.000000442 -0.000095780 2 6 -0.000311288 0.000003031 -0.000160330 3 8 -0.000333095 0.000001998 -0.000158979 4 6 -0.000512719 0.000000589 -0.000297053 5 1 -0.000055228 0.000002308 -0.000029617 6 6 -0.000519638 0.000004592 -0.000300181 7 1 -0.000056920 -0.000002017 -0.000029959 8 6 -0.000319319 -0.000001820 -0.000162736 9 8 -0.000348153 -0.000001976 -0.000161867 10 6 0.000512866 0.000002532 0.000281577 11 1 0.000048600 -0.000000006 0.000026362 12 6 0.000395482 -0.000004487 0.000204321 13 1 0.000030305 -0.000000566 0.000014812 14 6 0.000333978 -0.000005633 0.000156006 15 1 0.000030055 0.000005092 0.000015403 16 1 0.000029283 -0.000006999 0.000013645 17 6 0.000231087 -0.000006908 0.000087318 18 1 0.000003031 0.000008511 0.000023785 19 1 0.000007633 -0.000002504 -0.000014535 20 6 0.000428608 0.000004317 0.000224709 21 1 0.000037925 0.000000486 0.000020097 22 6 0.000554628 -0.000002026 0.000312280 23 1 0.000060041 0.000001929 0.000030723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554628 RMS 0.000198360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 64 Maximum DWI gradient std dev = 0.005615235 at pt 25 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 13.46527 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.209281 0.003171 0.229691 2 6 0 -1.712493 -1.134327 -0.437633 3 8 0 -2.028721 -2.220445 0.010700 4 6 0 -0.875149 -0.674225 -1.590454 5 1 0 -0.381157 -1.381292 -2.257268 6 6 0 -0.873754 0.674532 -1.591632 7 1 0 -0.378673 1.379466 -2.259880 8 6 0 -1.709505 1.138396 -0.439186 9 8 0 -2.022165 2.226005 0.008070 10 6 0 1.300522 0.712867 1.633192 11 1 0 0.724401 1.212991 2.426588 12 6 0 1.971160 1.406057 0.699811 13 1 0 1.972453 2.507417 0.694734 14 6 0 2.764853 0.767165 -0.376389 15 1 0 2.393363 1.155020 -1.365399 16 1 0 3.829075 1.120454 -0.278118 17 6 0 2.747763 -0.754292 -0.402119 18 1 0 2.321958 -1.101141 -1.384885 19 1 0 3.806997 -1.132542 -0.365591 20 6 0 1.985531 -1.412176 0.685366 21 1 0 2.005252 -2.513298 0.674107 22 6 0 1.313422 -0.735432 1.629677 23 1 0 0.755563 -1.249479 2.427208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409262 0.000000 3 O 2.241657 1.216822 0.000000 4 C 2.356205 1.497276 2.507034 0.000000 5 H 3.382859 2.268154 2.926145 1.090235 0.000000 6 C 2.356178 2.303729 3.504612 1.348758 2.216333 7 H 3.382791 3.379174 4.564816 2.216363 2.760760 8 C 1.409223 2.272725 3.403837 2.303729 3.379166 9 O 2.241678 3.403877 4.446456 3.504605 4.564784 10 C 3.846064 4.096181 4.724474 4.129099 4.727497 11 H 3.859600 4.433070 5.020426 4.717708 5.467273 12 C 4.434545 4.616993 5.442925 4.204088 4.695426 13 H 4.896368 5.303148 6.231370 4.842909 5.419950 14 C 5.068829 4.864776 5.661625 4.098923 4.248641 15 H 5.005537 4.791650 5.730814 3.752326 3.863453 16 H 6.161813 5.984853 6.749726 5.203155 5.282218 17 C 5.054228 4.476558 5.013464 3.813665 3.691185 18 H 4.935431 4.144295 4.704137 3.232028 2.854184 19 H 6.151407 5.519961 5.948171 4.861361 4.602278 20 C 4.450538 3.874752 4.150023 3.729264 3.776409 21 H 4.928733 4.118149 4.098635 4.099650 3.945801 22 C 3.861986 3.686333 3.999534 3.893948 4.289181 23 H 3.897244 3.783103 3.812417 4.373985 4.822222 6 7 8 9 10 6 C 0.000000 7 H 1.090226 0.000000 8 C 1.497258 2.268073 0.000000 9 O 2.506983 2.925968 1.216835 0.000000 10 C 3.889529 4.291860 3.679143 3.996356 0.000000 11 H 4.357766 4.817413 3.760601 3.797243 1.100689 12 C 3.725503 3.779178 3.862157 4.134908 1.342188 13 H 4.085074 3.940788 4.088620 4.062964 2.133684 14 C 3.837298 3.715401 4.490171 5.019120 2.487092 15 H 3.310000 2.921413 4.206147 4.746610 3.222010 16 H 4.903138 4.658284 5.540951 5.961641 3.195750 17 C 4.070855 4.216491 4.842611 5.639383 2.896472 18 H 3.661739 3.769938 4.707714 5.646382 3.666435 19 H 5.165087 5.236253 5.966103 6.737848 3.699065 20 C 4.208869 4.696509 4.628534 5.454972 2.425576 21 H 4.856388 5.426323 5.326698 6.254973 3.438695 22 C 4.141082 4.739686 4.114549 4.746142 1.448360 23 H 4.744213 5.492416 4.471546 5.064286 2.185919 11 12 13 14 15 11 H 0.000000 12 C 2.138561 0.000000 13 H 2.496496 1.101373 0.000000 14 C 3.495552 1.482004 2.191729 0.000000 15 H 4.143424 2.122820 2.500058 1.125423 0.000000 16 H 4.118617 2.118906 2.513394 1.125629 1.801290 17 C 3.995720 2.546461 3.527454 1.521770 2.167713 18 H 4.736530 3.279490 4.179552 2.168822 2.257374 19 H 4.774954 3.309057 4.211786 2.166811 2.868957 20 C 3.393199 2.818306 3.919626 2.546408 3.310960 21 H 4.312423 3.919587 5.020864 3.527318 4.215064 22 C 2.185947 2.425540 3.438678 2.896333 3.702776 23 H 2.462667 3.393147 4.312373 3.995529 4.779944 16 17 18 19 20 16 H 0.000000 17 C 2.167783 0.000000 18 H 2.903760 1.125808 0.000000 19 H 2.254801 1.125338 1.801469 0.000000 20 C 3.277373 1.482037 2.120345 2.121426 0.000000 21 H 4.175790 2.191732 2.516731 2.496747 1.101356 22 C 3.662308 2.487143 3.199760 3.218184 1.342175 23 H 4.730946 3.495592 4.124033 4.138194 2.138529 21 22 23 21 H 0.000000 22 C 2.133671 0.000000 23 H 2.496462 1.100685 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): 1.1188220 0.6034291 0.5138224 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 441.5804128460 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000406 0.000001 0.000178 Rot= 1.000000 -0.000005 -0.000043 0.000005 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) = -0.926975073731E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.65D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000239118 -0.000000533 -0.000091330 2 6 -0.000294087 0.000002847 -0.000148395 3 8 -0.000316240 0.000001857 -0.000147626 4 6 -0.000479454 0.000000798 -0.000272622 5 1 -0.000051402 0.000002204 -0.000027019 6 6 -0.000487184 0.000004600 -0.000276146 7 1 -0.000053272 -0.000001937 -0.000027380 8 6 -0.000303210 -0.000001711 -0.000151222 9 8 -0.000333613 -0.000002000 -0.000151323 10 6 0.000472894 0.000002304 0.000252955 11 1 0.000043635 0.000000131 0.000023236 12 6 0.000370585 -0.000003897 0.000185978 13 1 0.000027873 -0.000000649 0.000013064 14 6 0.000334692 -0.000006854 0.000155804 15 1 0.000032964 0.000005506 0.000015037 16 1 0.000028925 -0.000008244 0.000016484 17 6 0.000217308 -0.000007071 0.000077413 18 1 0.000002249 0.000010005 0.000024479 19 1 0.000004337 -0.000002610 -0.000015553 20 6 0.000408289 0.000004038 0.000209028 21 1 0.000036563 0.000000557 0.000019065 22 6 0.000520573 -0.000001421 0.000287883 23 1 0.000056693 0.000002081 0.000028191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520573 RMS 0.000186333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.006683832 at pt 25 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 13.72423 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.213930 0.003155 0.228139 2 6 0 -1.719872 -1.134309 -0.441251 3 8 0 -2.034675 -2.220455 0.007992 4 6 0 -0.886972 -0.674152 -1.597271 5 1 0 -0.395666 -1.381212 -2.266072 6 6 0 -0.885793 0.674596 -1.598542 7 1 0 -0.393697 1.379597 -2.268919 8 6 0 -1.717132 1.138408 -0.442885 9 8 0 -2.028478 2.226010 0.005280 10 6 0 1.312122 0.712887 1.639382 11 1 0 0.736892 1.213037 2.433390 12 6 0 1.980418 1.406026 0.704292 13 1 0 1.980667 2.507374 0.698384 14 6 0 2.773444 0.767048 -0.372340 15 1 0 2.403848 1.157028 -1.361169 16 1 0 3.838335 1.117977 -0.272512 17 6 0 2.753130 -0.754322 -0.400224 18 1 0 2.320927 -1.098985 -1.380969 19 1 0 3.811825 -1.134637 -0.370463 20 6 0 1.995717 -1.412184 0.690635 21 1 0 2.016189 -2.513288 0.679890 22 6 0 1.326330 -0.735396 1.636835 23 1 0 0.771658 -1.249391 2.436602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409256 0.000000 3 O 2.241660 1.216812 0.000000 4 C 2.356201 1.497280 2.507019 0.000000 5 H 3.382846 2.268139 2.926098 1.090234 0.000000 6 C 2.356172 2.303725 3.504597 1.348749 2.216341 7 H 3.382771 3.379177 4.564812 2.216375 2.760811 8 C 1.409213 2.272719 3.403833 2.303724 3.379166 9 O 2.241683 3.403877 4.446470 3.504590 4.564775 10 C 3.863724 4.115114 4.739935 4.151604 4.749143 11 H 3.877408 4.450762 5.035177 4.737578 5.486142 12 C 4.448293 4.632247 5.455013 4.224483 4.715668 13 H 4.907839 5.315507 6.241152 4.859577 5.436548 14 C 5.081142 4.879528 5.673432 4.120213 4.271357 15 H 5.018087 4.806407 5.743038 3.773389 3.885716 16 H 6.174414 5.999578 6.761365 5.224485 5.305374 17 C 5.063624 4.489300 5.023869 3.832713 3.713394 18 H 4.936484 4.148780 4.707248 3.243129 2.871052 19 H 6.161380 5.532150 5.958506 4.878093 4.621375 20 C 4.465223 3.894096 4.166937 3.753545 3.802866 21 H 4.942719 4.137233 4.116637 4.122648 3.972069 22 C 3.881149 3.709032 4.019314 3.919426 4.314514 23 H 3.919173 3.808281 3.836224 4.399328 4.847181 6 7 8 9 10 6 C 0.000000 7 H 1.090224 0.000000 8 C 1.497261 2.268050 0.000000 9 O 2.506963 2.925903 1.216827 0.000000 10 C 3.913623 4.316148 3.700444 4.014902 0.000000 11 H 4.379441 4.839182 3.781635 3.816949 1.100677 12 C 3.748759 3.804879 3.880658 4.151173 1.342182 13 H 4.105062 3.964136 4.104909 4.078333 2.133685 14 C 3.860327 3.742059 4.506457 5.032854 2.487051 15 H 3.333290 2.949544 4.222093 4.759772 3.223730 16 H 4.926695 4.686596 5.558117 5.976990 3.193930 17 C 4.088952 4.236526 4.854635 5.648946 2.896411 18 H 3.670964 3.781667 4.710823 5.647531 3.663754 19 H 5.181612 5.254704 5.978406 6.748649 3.701531 20 C 4.230613 4.718295 4.644958 5.468118 2.425562 21 H 4.875998 5.445877 5.341647 6.267007 3.438683 22 C 4.165240 4.763045 4.135098 4.763049 1.448355 23 H 4.767731 5.514667 4.493006 5.082372 2.185909 11 12 13 14 15 11 H 0.000000 12 C 2.138547 0.000000 13 H 2.496503 1.101364 0.000000 14 C 3.495508 1.481999 2.191730 0.000000 15 H 4.144944 2.123069 2.498855 1.125374 0.000000 16 H 4.117025 2.118720 2.514755 1.125660 1.801236 17 C 3.995633 2.546397 3.527364 1.521761 2.167642 18 H 4.733281 3.277093 4.176758 2.168913 2.257623 19 H 4.777905 3.311210 4.214239 2.166712 2.866290 20 C 3.393173 2.818285 3.919595 2.546336 3.313204 21 H 4.312408 3.919553 5.020821 3.527212 4.217514 22 C 2.185939 2.425521 3.438663 2.896249 3.705447 23 H 2.462676 3.393116 4.312352 3.995413 4.783091 16 17 18 19 20 16 H 0.000000 17 C 2.167829 0.000000 18 H 2.906222 1.125812 0.000000 19 H 2.254898 1.125327 1.801435 0.000000 20 C 3.274845 1.482036 2.120236 2.121605 0.000000 21 H 4.172933 2.191732 2.517987 2.495642 1.101346 22 C 3.659340 2.487111 3.198212 3.219677 1.342168 23 H 4.727392 3.495555 4.122706 4.139492 2.138509 21 22 23 21 H 0.000000 22 C 2.133670 0.000000 23 H 2.496464 1.100672 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): 1.1173870 0.5987528 0.5107304 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 441.0775240891 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000417 0.000001 0.000179 Rot= 1.000000 -0.000006 -0.000040 0.000006 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) = -0.928126662716E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.61D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000231079 -0.000000635 -0.000086708 2 6 -0.000277693 0.000002663 -0.000137101 3 8 -0.000299699 0.000001737 -0.000136589 4 6 -0.000448420 0.000001036 -0.000250063 5 1 -0.000047831 0.000002101 -0.000024642 6 6 -0.000457050 0.000004645 -0.000254016 7 1 -0.000049894 -0.000001862 -0.000025016 8 6 -0.000288050 -0.000001585 -0.000140400 9 8 -0.000319748 -0.000002040 -0.000141214 10 6 0.000433973 0.000001999 0.000225349 11 1 0.000038724 0.000000233 0.000020142 12 6 0.000346731 -0.000003300 0.000168061 13 1 0.000025469 -0.000000790 0.000011313 14 6 0.000337600 -0.000008250 0.000156583 15 1 0.000036495 0.000005753 0.000015367 16 1 0.000028084 -0.000009931 0.000019570 17 6 0.000203057 -0.000007171 0.000066693 18 1 0.000001409 0.000011935 0.000025892 19 1 0.000000216 -0.000002539 -0.000016969 20 6 0.000389880 0.000003753 0.000194398 21 1 0.000035434 0.000000677 0.000018179 22 6 0.000488714 -0.000000715 0.000265315 23 1 0.000053678 0.000002287 0.000025853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488714 RMS 0.000175119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.008336631 at pt 34 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 13.98318 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.218699 0.003136 0.226579 2 6 0 -1.727275 -1.134292 -0.444800 3 8 0 -2.040668 -2.220466 0.005336 4 6 0 -0.898724 -0.674072 -1.603920 5 1 0 -0.410014 -1.381118 -2.274633 6 6 0 -0.897800 0.674669 -1.605302 7 1 0 -0.408655 1.379741 -2.277758 8 6 0 -1.724834 1.138420 -0.446534 9 8 0 -2.034910 2.226012 0.002516 10 6 0 1.323412 0.712916 1.645208 11 1 0 0.748647 1.213093 2.439519 12 6 0 1.989609 1.405994 0.708583 13 1 0 1.988618 2.507326 0.701691 14 6 0 2.782654 0.766903 -0.367964 15 1 0 2.416104 1.159456 -1.356848 16 1 0 3.848276 1.114942 -0.265434 17 6 0 2.758408 -0.754348 -0.398478 18 1 0 2.319142 -1.096315 -1.377039 19 1 0 3.816362 -1.137180 -0.376169 20 6 0 2.006045 -1.412193 0.695884 21 1 0 2.027473 -2.513275 0.685795 22 6 0 1.339220 -0.735350 1.643842 23 1 0 0.787822 -1.249278 2.445895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409252 0.000000 3 O 2.241662 1.216804 0.000000 4 C 2.356198 1.497284 2.507005 0.000000 5 H 3.382834 2.268125 2.926055 1.090233 0.000000 6 C 2.356167 2.303722 3.504584 1.348741 2.216348 7 H 3.382751 3.379180 4.564808 2.216387 2.760861 8 C 1.409203 2.272714 3.403829 2.303720 3.379167 9 O 2.241687 3.403877 4.446483 3.504574 4.564766 10 C 3.881088 4.133643 4.755096 4.173542 4.770209 11 H 3.894386 4.467628 5.049243 4.756534 5.504149 12 C 4.462084 4.647426 5.467074 4.244621 4.735584 13 H 4.919169 5.327635 6.250766 4.875847 5.452700 14 C 5.094149 4.894886 5.685786 4.142045 4.294474 15 H 5.032466 4.822935 5.756929 3.796175 3.909448 16 H 6.187599 6.014815 6.773324 5.246534 5.329186 17 C 5.073073 4.501983 5.034252 3.851512 3.735197 18 H 4.936840 4.152590 4.709843 3.253372 2.887054 19 H 6.171352 5.544063 5.968572 4.894270 4.639604 20 C 4.480164 3.913575 4.184023 3.777777 3.829135 21 H 4.957134 4.156678 4.135037 4.145852 3.998407 22 C 3.900357 3.731618 4.039048 3.944629 4.339503 23 H 3.941202 3.833413 3.860038 4.424511 4.871918 6 7 8 9 10 6 C 0.000000 7 H 1.090223 0.000000 8 C 1.497263 2.268027 0.000000 9 O 2.506944 2.925838 1.216820 0.000000 10 C 3.937138 4.339859 3.721322 4.033141 0.000000 11 H 4.400144 4.860022 3.801708 3.835776 1.100664 12 C 3.771741 3.830220 3.899099 4.167459 1.342178 13 H 4.124592 3.986914 4.120929 4.093503 2.133690 14 C 3.883974 3.769262 4.523455 5.047294 2.486999 15 H 3.358378 2.979239 4.239868 4.774614 3.225788 16 H 4.951194 4.716040 5.576101 5.993176 3.191727 17 C 4.106868 4.256327 4.866656 5.658555 2.896330 18 H 3.679294 3.792497 4.713133 5.647903 3.660434 19 H 5.197777 5.272732 5.990673 6.759575 3.704541 20 C 4.252384 4.740066 4.661567 5.481480 2.425551 21 H 4.895848 5.465614 5.356944 6.279385 3.438675 22 C 4.189194 4.786191 4.155612 4.779997 1.448353 23 H 4.791147 5.536804 4.514497 5.100545 2.185900 11 12 13 14 15 11 H 0.000000 12 C 2.138536 0.000000 13 H 2.496520 1.101354 0.000000 14 C 3.495459 1.481996 2.191741 0.000000 15 H 4.146768 2.123366 2.497415 1.125321 0.000000 16 H 4.115107 2.118506 2.516425 1.125697 1.801189 17 C 3.995521 2.546314 3.527247 1.521751 2.167554 18 H 4.729264 3.274135 4.173320 2.169022 2.257945 19 H 4.781502 3.313827 4.217210 2.166599 2.863039 20 C 3.393147 2.818264 3.919563 2.546243 3.315906 21 H 4.312397 3.919518 5.020777 3.527077 4.220471 22 C 2.185935 2.425504 3.438651 2.896141 3.708653 23 H 2.462691 3.393083 4.312335 3.995265 4.786873 16 17 18 19 20 16 H 0.000000 17 C 2.167893 0.000000 18 H 2.909222 1.125823 0.000000 19 H 2.255068 1.125312 1.801410 0.000000 20 C 3.271752 1.482038 2.120098 2.121833 0.000000 21 H 4.169426 2.191742 2.519549 2.494299 1.101336 22 C 3.655719 2.487071 3.196289 3.221513 1.342162 23 H 4.723052 3.495514 4.121063 4.141095 2.138492 21 22 23 21 H 0.000000 22 C 2.133674 0.000000 23 H 2.496473 1.100659 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): 1.1160491 0.5941144 0.5076322 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 440.5787496360 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000427 0.000001 0.000180 Rot= 1.000000 -0.000007 -0.000037 0.000007 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) = -0.929210171190E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.57D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000223077 -0.000000717 -0.000081969 2 6 -0.000262049 0.000002471 -0.000126454 3 8 -0.000283512 0.000001632 -0.000125925 4 6 -0.000419467 0.000001310 -0.000229254 5 1 -0.000044493 0.000002000 -0.000022465 6 6 -0.000429139 0.000004726 -0.000233711 7 1 -0.000046771 -0.000001789 -0.000022859 8 6 -0.000273851 -0.000001469 -0.000130271 9 8 -0.000306625 -0.000002080 -0.000131606 10 6 0.000396079 0.000001582 0.000198724 11 1 0.000033891 0.000000270 0.000017025 12 6 0.000323913 -0.000002726 0.000150371 13 1 0.000023075 -0.000001021 0.000009533 14 6 0.000342917 -0.000009838 0.000158294 15 1 0.000040839 0.000005679 0.000016779 16 1 0.000026352 -0.000012241 0.000022906 17 6 0.000188070 -0.000007140 0.000054785 18 1 0.000000594 0.000014457 0.000028331 19 1 -0.000005107 -0.000002167 -0.000018850 20 6 0.000373494 0.000003482 0.000180756 21 1 0.000034560 0.000000877 0.000017444 22 6 0.000459255 0.000000135 0.000244710 23 1 0.000051054 0.000002566 0.000023706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459255 RMS 0.000164747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.010963698 at pt 34 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 14.24213 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.223577 0.003113 0.225019 2 6 0 -1.734682 -1.134275 -0.448265 3 8 0 -2.046674 -2.220479 0.002745 4 6 0 -0.910380 -0.673981 -1.610387 5 1 0 -0.424168 -1.381006 -2.282936 6 6 0 -0.909759 0.674752 -1.611902 7 1 0 -0.423532 1.379901 -2.286388 8 6 0 -1.732601 1.138433 -0.450122 9 8 0 -2.041454 2.226012 -0.000214 10 6 0 1.334313 0.712954 1.650614 11 1 0 0.759510 1.213159 2.444864 12 6 0 1.998690 1.405961 0.712647 13 1 0 1.996222 2.507273 0.704584 14 6 0 2.792563 0.766722 -0.363201 15 1 0 2.430441 1.162389 -1.352409 16 1 0 3.858986 1.111212 -0.256600 17 6 0 2.763516 -0.754366 -0.396931 18 1 0 2.316340 -1.093002 -1.373086 19 1 0 3.820479 -1.140263 -0.382952 20 6 0 2.016523 -1.412203 0.701115 21 1 0 2.039165 -2.513256 0.691859 22 6 0 1.352084 -0.735291 1.650692 23 1 0 0.804090 -1.249133 2.455112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409248 0.000000 3 O 2.241665 1.216795 0.000000 4 C 2.356196 1.497288 2.506993 0.000000 5 H 3.382823 2.268113 2.926017 1.090233 0.000000 6 C 2.356161 2.303720 3.504572 1.348734 2.216354 7 H 3.382731 3.379185 4.564806 2.216400 2.760910 8 C 1.409193 2.272710 3.403825 2.303716 3.379168 9 O 2.241691 3.403878 4.446495 3.504560 4.564757 10 C 3.898048 4.151660 4.769861 4.194802 4.790589 11 H 3.910336 4.483484 5.062458 4.774399 5.521130 12 C 4.475858 4.662465 5.479051 4.264426 4.755097 13 H 4.930264 5.339436 6.260130 4.891605 5.468298 14 C 5.107912 4.910904 5.698728 4.164479 4.318042 15 H 5.048969 4.841528 5.772764 3.820981 3.934913 16 H 6.201404 6.030594 6.785591 5.269393 5.353746 17 C 5.082489 4.514505 5.044517 3.869941 3.756465 18 H 4.936218 4.155451 4.711688 3.262454 2.901923 19 H 6.181225 5.555548 5.978219 4.909688 4.656707 20 C 4.495357 3.933174 4.201262 3.801943 3.855192 21 H 4.972024 4.176529 4.153875 4.169302 4.024849 22 C 3.919583 3.754056 4.058703 3.969526 4.364109 23 H 3.963357 3.858517 3.883873 4.449549 4.896438 6 7 8 9 10 6 C 0.000000 7 H 1.090221 0.000000 8 C 1.497265 2.268004 0.000000 9 O 2.506926 2.925776 1.216813 0.000000 10 C 3.959966 4.362892 3.741669 4.050973 0.000000 11 H 4.419694 4.879768 3.820621 3.853528 1.100653 12 C 3.794374 3.855133 3.917414 4.183708 1.342176 13 H 4.143546 4.009002 4.136567 4.108366 2.133701 14 C 3.908313 3.797092 4.541237 5.062510 2.486933 15 H 3.385568 3.010780 4.259767 4.791406 3.228256 16 H 4.976773 4.746809 5.595001 6.010299 3.189051 17 C 4.124498 4.275795 4.878584 5.668136 2.896220 18 H 3.686422 3.802140 4.714349 5.647211 3.656312 19 H 5.213420 5.290172 6.002804 6.770564 3.708210 20 C 4.274174 4.761816 4.678357 5.495057 2.425542 21 H 4.915981 5.485573 5.372632 6.292144 3.438671 22 C 4.212918 4.809101 4.176068 4.796968 1.448354 23 H 4.814480 5.558840 4.536040 5.118825 2.185895 11 12 13 14 15 11 H 0.000000 12 C 2.138531 0.000000 13 H 2.496551 1.101344 0.000000 14 C 3.495403 1.481996 2.191767 0.000000 15 H 4.148960 2.123722 2.495692 1.125264 0.000000 16 H 4.112791 2.118258 2.518481 1.125741 1.801154 17 C 3.995371 2.546201 3.527090 1.521739 2.167447 18 H 4.724282 3.270475 4.169073 2.169155 2.258371 19 H 4.785882 3.317003 4.220801 2.166469 2.859065 20 C 3.393121 2.818245 3.919531 2.546119 3.319159 21 H 4.312390 3.919482 5.020729 3.526899 4.224038 22 C 2.185934 2.425488 3.438642 2.895995 3.712501 23 H 2.462716 3.393048 4.312321 3.995070 4.791417 16 17 18 19 20 16 H 0.000000 17 C 2.167978 0.000000 18 H 2.912878 1.125842 0.000000 19 H 2.255346 1.125292 1.801397 0.000000 20 C 3.267952 1.482044 2.119927 2.122124 0.000000 21 H 4.165104 2.191767 2.521497 2.492671 1.101325 22 C 3.651286 2.487019 3.193897 3.223769 1.342157 23 H 4.717732 3.495467 4.119026 4.143074 2.138479 21 22 23 21 H 0.000000 22 C 2.133682 0.000000 23 H 2.496493 1.100646 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): 1.1148135 0.5895240 0.5045356 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 440.0852743148 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000437 0.000001 0.000181 Rot= 1.000000 -0.000009 -0.000034 0.000008 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) = -0.930231868831E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.53D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-09 Max=2.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000215146 -0.000000811 -0.000077191 2 6 -0.000247163 0.000002303 -0.000116415 3 8 -0.000267688 0.000001526 -0.000115699 4 6 -0.000392452 0.000001625 -0.000210094 5 1 -0.000041367 0.000001897 -0.000020484 6 6 -0.000403310 0.000004844 -0.000215118 7 1 -0.000043879 -0.000001717 -0.000020893 8 6 -0.000260591 -0.000001349 -0.000120845 9 8 -0.000294326 -0.000002114 -0.000122573 10 6 0.000359201 0.000001028 0.000173032 11 1 0.000029169 0.000000194 0.000013812 12 6 0.000302167 -0.000002213 0.000132637 13 1 0.000020677 -0.000001387 0.000007694 14 6 0.000350906 -0.000011631 0.000160838 15 1 0.000046239 0.000005048 0.000019832 16 1 0.000023125 -0.000015420 0.000026458 17 6 0.000172103 -0.000006884 0.000041228 18 1 -0.000000040 0.000017782 0.000032231 19 1 -0.000012147 -0.000001289 -0.000021260 20 6 0.000359274 0.000003245 0.000168013 21 1 0.000033962 0.000001202 0.000016866 22 6 0.000432404 0.000001168 0.000226188 23 1 0.000048882 0.000002955 0.000021743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432404 RMS 0.000155264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 10 Maximum DWI gradient std dev = 0.015195532 at pt 34 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25893 NET REACTION COORDINATE UP TO THIS POINT = 14.50106 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.228544 0.003084 0.223471 2 6 0 -1.742063 -1.134257 -0.451633 3 8 0 -2.052662 -2.220494 0.000235 4 6 0 -0.921903 -0.673879 -1.616654 5 1 0 -0.438082 -1.380875 -2.290954 6 6 0 -0.921643 0.674848 -1.618327 7 1 0 -0.438298 1.380079 -2.294792 8 6 0 -1.740414 1.138448 -0.453639 9 8 0 -2.048095 2.226008 -0.002902 10 6 0 1.344736 0.713001 1.655537 11 1 0 0.769304 1.213230 2.449302 12 6 0 2.007604 1.405927 0.716442 13 1 0 2.003373 2.507211 0.706975 14 6 0 2.803250 0.766491 -0.357986 15 1 0 2.447204 1.165917 -1.347819 16 1 0 3.870542 1.106624 -0.245692 17 6 0 2.768347 -0.754368 -0.395646 18 1 0 2.312199 -1.088892 -1.369098 19 1 0 3.824000 -1.143983 -0.391106 20 6 0 2.027154 -1.412214 0.706332 21 1 0 2.051331 -2.513229 0.698125 22 6 0 1.364914 -0.735217 1.657381 23 1 0 0.820508 -1.248947 2.464287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409246 0.000000 3 O 2.241667 1.216786 0.000000 4 C 2.356193 1.497292 2.506983 0.000000 5 H 3.382814 2.268103 2.925984 1.090233 0.000000 6 C 2.356156 2.303719 3.504561 1.348728 2.216360 7 H 3.382713 3.379190 4.564806 2.216414 2.760956 8 C 1.409184 2.272706 3.403820 2.303712 3.379169 9 O 2.241695 3.403879 4.446506 3.504547 4.564749 10 C 3.914477 4.169035 4.784113 4.215249 4.810151 11 H 3.925031 4.498119 5.074631 4.790966 5.536893 12 C 4.489537 4.677279 5.490869 4.283800 4.774105 13 H 4.941006 5.350789 6.269138 4.906712 5.483200 14 C 5.122483 4.927624 5.712293 4.187562 4.342094 15 H 5.067914 4.862500 5.790840 3.848117 3.962389 16 H 6.215848 6.046924 6.798128 5.293133 5.379125 17 C 5.091754 4.526726 5.054540 3.887838 3.777021 18 H 4.934272 4.157023 4.712496 3.270006 2.915325 19 H 6.190861 5.566400 5.987252 4.924079 4.672353 20 C 4.510786 3.952864 4.218624 3.826008 3.880992 21 H 4.987430 4.196826 4.173189 4.193034 4.051419 22 C 3.938798 3.776305 4.078236 3.994070 4.388282 23 H 3.985669 3.883621 3.907756 4.474458 4.920749 6 7 8 9 10 6 C 0.000000 7 H 1.090220 0.000000 8 C 1.497267 2.267981 0.000000 9 O 2.506909 2.925715 1.216807 0.000000 10 C 3.981974 4.385123 3.761354 4.068281 0.000000 11 H 4.437877 4.898221 3.838143 3.869982 1.100642 12 C 3.816557 3.879515 3.935515 4.199844 1.342177 13 H 4.161766 4.030234 4.151684 4.122789 2.133719 14 C 3.933406 3.825616 4.559867 5.078565 2.486845 15 H 3.415180 3.044461 4.282109 4.810438 3.231210 16 H 5.003558 4.779089 5.614898 6.028452 3.185798 17 C 4.141694 4.294787 4.890301 5.677588 2.896065 18 H 3.691968 3.810244 4.714104 5.645106 3.651195 19 H 5.228321 5.306796 6.014657 6.781522 3.712666 20 C 4.295959 4.783524 4.695314 5.508841 2.425536 21 H 4.936431 5.505784 5.388751 6.305324 3.438674 22 C 4.236376 4.831741 4.196438 4.813940 1.448360 23 H 4.837748 5.580789 4.557660 5.137238 2.185894 11 12 13 14 15 11 H 0.000000 12 C 2.138532 0.000000 13 H 2.496600 1.101332 0.000000 14 C 3.495336 1.482001 2.191814 0.000000 15 H 4.151591 2.124153 2.493638 1.125202 0.000000 16 H 4.109992 2.117976 2.521019 1.125794 1.801136 17 C 3.995164 2.546045 3.526876 1.521726 2.167317 18 H 4.718100 3.265942 4.163821 2.169314 2.258947 19 H 4.791193 3.320843 4.225125 2.166319 2.854208 20 C 3.393093 2.818227 3.919497 2.545949 3.323062 21 H 4.312390 3.919443 5.020677 3.526658 4.228323 22 C 2.185940 2.425472 3.438639 2.895797 3.717108 23 H 2.462755 3.393010 4.312312 3.994807 4.796860 16 17 18 19 20 16 H 0.000000 17 C 2.168090 0.000000 18 H 2.917321 1.125871 0.000000 19 H 2.255780 1.125266 1.801401 0.000000 20 C 3.263277 1.482054 2.119717 2.122493 0.000000 21 H 4.159767 2.191812 2.523926 2.490706 1.101311 22 C 3.645853 2.486949 3.190927 3.226530 1.342155 23 H 4.711201 3.495412 4.116504 4.145510 2.138470 21 22 23 21 H 0.000000 22 C 2.133699 0.000000 23 H 2.496531 1.100633 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): 1.1136863 0.5849959 0.5014515 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 439.5988262330 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000444 0.000002 0.000181 Rot= 1.000000 -0.000011 -0.000030 0.000010 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) = -0.931198538291E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.31D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.50D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-09 Max=2.16D-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 8 -0.000207369 -0.000000899 -0.000072447 2 6 -0.000232979 0.000002133 -0.000107012 3 8 -0.000252262 0.000001428 -0.000105939 4 6 -0.000367223 0.000001993 -0.000192475 5 1 -0.000038435 0.000001790 -0.000018688 6 6 -0.000379386 0.000004991 -0.000198119 7 1 -0.000041189 -0.000001639 -0.000019107 8 6 -0.000248257 -0.000001218 -0.000112111 9 8 -0.000282930 -0.000002144 -0.000114184 10 6 0.000323353 0.000000287 0.000148241 11 1 0.000024617 -0.000000063 0.000010404 12 6 0.000281601 -0.000001823 0.000114543 13 1 0.000018270 -0.000001952 0.000005759 14 6 0.000361836 -0.000013649 0.000164008 15 1 0.000052967 0.000003517 0.000025289 16 1 0.000017567 -0.000019772 0.000030127 17 6 0.000154985 -0.000006262 0.000025490 18 1 -0.000000218 0.000022170 0.000038180 19 1 -0.000021582 0.000000379 -0.000024225 20 6 0.000347368 0.000003080 0.000156007 21 1 0.000033665 0.000001712 0.000016446 22 6 0.000408369 0.000002450 0.000209870 23 1 0.000047231 0.000003490 0.000019942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408369 RMS 0.000146745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 95 Maximum DWI gradient std dev = 0.021950093 at pt 52 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25892 NET REACTION COORDINATE UP TO THIS POINT = 14.75998 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.233575 0.003051 0.221945 2 6 0 -1.749377 -1.134238 -0.454884 3 8 0 -2.058592 -2.220511 -0.002176 4 6 0 -0.933241 -0.673763 -1.622694 5 1 0 -0.451685 -1.380720 -2.298656 6 6 0 -0.933404 0.674957 -1.624552 7 1 0 -0.452897 1.380277 -2.302943 8 6 0 -1.748245 1.138464 -0.457072 9 8 0 -2.054815 2.226001 -0.005536 10 6 0 1.354579 0.713058 1.659910 11 1 0 0.777841 1.213302 2.452702 12 6 0 2.016281 1.405890 0.719917 13 1 0 2.009947 2.507133 0.708766 14 6 0 2.814777 0.766195 -0.352255 15 1 0 2.466736 1.170127 -1.343031 16 1 0 3.882999 1.100994 -0.232388 17 6 0 2.772765 -0.754343 -0.394696 18 1 0 2.306357 -1.083806 -1.365056 19 1 0 3.826711 -1.148435 -0.400958 20 6 0 2.037931 -1.412225 0.711536 21 1 0 2.064036 -2.513190 0.704632 22 6 0 1.377697 -0.735124 1.663906 23 1 0 0.837130 -1.248710 2.473463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409245 0.000000 3 O 2.241668 1.216778 0.000000 4 C 2.356191 1.497296 2.506975 0.000000 5 H 3.382806 2.268094 2.925957 1.090233 0.000000 6 C 2.356152 2.303719 3.504552 1.348722 2.216366 7 H 3.382694 3.379196 4.564807 2.216428 2.761000 8 C 1.409174 2.272703 3.403815 2.303709 3.379169 9 O 2.241698 3.403881 4.446514 3.504534 4.564741 10 C 3.930229 4.185618 4.797718 4.234723 4.828741 11 H 3.938224 4.511300 5.085552 4.806003 5.551223 12 C 4.503022 4.691757 5.502435 4.302611 4.792476 13 H 4.951252 5.361547 6.277664 4.920992 5.497237 14 C 5.137894 4.945066 5.726491 4.211310 4.366634 15 H 5.089610 4.886155 5.811447 3.877884 3.992144 16 H 6.230920 6.063780 6.810866 5.317789 5.405353 17 C 5.100718 4.538470 5.064162 3.904991 3.796641 18 H 4.930600 4.156915 4.711935 3.275593 2.926869 19 H 6.200080 5.576367 5.995429 4.937114 4.686138 20 C 4.526419 3.972596 4.236061 3.849911 3.906460 21 H 5.003390 4.217595 4.193007 4.217061 4.078122 22 C 3.957959 3.798310 4.097596 4.018201 4.411953 23 H 4.008175 3.908752 3.931716 4.499253 4.944855 6 7 8 9 10 6 C 0.000000 7 H 1.090219 0.000000 8 C 1.497268 2.267959 0.000000 9 O 2.506893 2.925657 1.216802 0.000000 10 C 4.003000 4.406399 3.780224 4.084932 0.000000 11 H 4.454455 4.915155 3.854022 3.884897 1.100631 12 C 3.838155 3.903226 3.953286 4.215766 1.342182 13 H 4.179062 4.050407 4.166106 4.136611 2.133750 14 C 3.959284 3.854864 4.579382 5.095505 2.486727 15 H 3.447521 3.080560 4.307202 4.831996 3.234727 16 H 5.031637 4.813023 5.635849 6.047705 3.181854 17 C 4.158261 4.313109 4.901646 5.686776 2.895846 18 H 3.695490 3.816389 4.711976 5.641182 3.644862 19 H 5.242198 5.322310 6.026042 6.792313 3.718033 20 C 4.317693 4.805141 4.712407 5.522812 2.425534 21 H 4.957220 5.526259 5.405332 6.318955 3.438686 22 C 4.259516 4.854059 4.216680 4.830883 1.448372 23 H 4.860969 5.602660 4.579388 5.155812 2.185899 11 12 13 14 15 11 H 0.000000 12 C 2.138543 0.000000 13 H 2.496677 1.101318 0.000000 14 C 3.495253 1.482012 2.191891 0.000000 15 H 4.154734 2.124676 2.491208 1.125136 0.000000 16 H 4.106620 2.117660 2.524148 1.125858 1.801141 17 C 3.994874 2.545827 3.526577 1.521710 2.167159 18 H 4.710450 3.260344 4.157336 2.169506 2.259739 19 H 4.797581 3.325447 4.230284 2.166146 2.848292 20 C 3.393063 2.818211 3.919460 2.545713 3.327712 21 H 4.312399 3.919401 5.020616 3.526327 4.233428 22 C 2.185952 2.425458 3.438643 2.895525 3.722588 23 H 2.462813 3.392967 4.312310 3.994448 4.803334 16 17 18 19 20 16 H 0.000000 17 C 2.168234 0.000000 18 H 2.922684 1.125913 0.000000 19 H 2.256438 1.125233 1.801426 0.000000 20 C 3.257536 1.482073 2.119468 2.122961 0.000000 21 H 4.153186 2.191885 2.526947 2.488354 1.101295 22 C 3.639203 2.486851 3.187256 3.229885 1.342157 23 H 4.703196 3.495342 4.113399 4.148487 2.138468 21 22 23 21 H 0.000000 22 C 2.133726 0.000000 23 H 2.496592 1.100621 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): 1.1126749 0.5805497 0.4983950 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 439.1218049790 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000450 0.000002 0.000181 Rot= 1.000000 -0.000013 -0.000027 0.000012 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) = -0.932117595472E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.46D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-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 8 -0.000199834 -0.000000997 -0.000067831 2 6 -0.000219486 0.000001979 -0.000098203 3 8 -0.000237280 0.000001323 -0.000096720 4 6 -0.000343579 0.000002411 -0.000176282 5 1 -0.000035667 0.000001678 -0.000017064 6 6 -0.000357196 0.000005167 -0.000182589 7 1 -0.000038672 -0.000001549 -0.000017493 8 6 -0.000236829 -0.000001073 -0.000104079 9 8 -0.000272491 -0.000002153 -0.000106506 10 6 0.000288607 -0.000000710 0.000124359 11 1 0.000020327 -0.000000587 0.000006690 12 6 0.000262444 -0.000001623 0.000095754 13 1 0.000015862 -0.000002788 0.000003698 14 6 0.000375880 -0.000015914 0.000167458 15 1 0.000061276 0.000000635 0.000034084 16 1 0.000008638 -0.000025636 0.000033713 17 6 0.000136670 -0.000005094 0.000007041 18 1 0.000000475 0.000027907 0.000046884 19 1 -0.000034200 0.000003222 -0.000027697 20 6 0.000337907 0.000003016 0.000144509 21 1 0.000033681 0.000002486 0.000016172 22 6 0.000387305 0.000004073 0.000195832 23 1 0.000046164 0.000004224 0.000018271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387305 RMS 0.000139300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 9 Maximum DWI gradient std dev = 0.032358627 at pt 35 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25890 NET REACTION COORDINATE UP TO THIS POINT = 15.01888 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.238636 0.003012 0.220451 2 6 0 -1.756574 -1.134218 -0.458000 3 8 0 -2.064416 -2.220529 -0.004471 4 6 0 -0.944321 -0.673633 -1.628475 5 1 0 -0.464886 -1.380538 -2.305997 6 6 0 -0.944978 0.675082 -1.630548 7 1 0 -0.467252 1.380498 -2.310801 8 6 0 -1.756052 1.138482 -0.460403 9 8 0 -2.061583 2.225990 -0.008107 10 6 0 1.363736 0.713123 1.663666 11 1 0 0.784933 1.213366 2.454939 12 6 0 2.024637 1.405850 0.723017 13 1 0 2.015814 2.507035 0.709854 14 6 0 2.827178 0.765812 -0.345954 15 1 0 2.489334 1.175083 -1.337988 16 1 0 3.896361 1.094127 -0.216397 17 6 0 2.776613 -0.754274 -0.394157 18 1 0 2.298442 -1.077559 -1.360927 19 1 0 3.828363 -1.153691 -0.412834 20 6 0 2.048835 -1.412237 0.716719 21 1 0 2.077332 -2.513131 0.711412 22 6 0 1.390416 -0.735009 1.670263 23 1 0 0.854012 -1.248408 2.482685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409245 0.000000 3 O 2.241668 1.216769 0.000000 4 C 2.356190 1.497300 2.506969 0.000000 5 H 3.382801 2.268088 2.925936 1.090233 0.000000 6 C 2.356147 2.303719 3.504545 1.348717 2.216370 7 H 3.382677 3.379203 4.564809 2.216442 2.761041 8 C 1.409164 2.272700 3.403809 2.303705 3.379169 9 O 2.241700 3.403884 4.446521 3.504523 4.564733 10 C 3.945151 4.201246 4.810533 4.253048 4.846184 11 H 3.949666 4.522789 5.095009 4.819269 5.563892 12 C 4.516196 4.705773 5.513639 4.320703 4.810053 13 H 4.960846 5.371547 6.285571 4.934251 5.510214 14 C 5.154140 4.963210 5.741301 4.235690 4.391614 15 H 5.114312 4.912737 5.834817 3.910514 4.024383 16 H 6.246564 6.081083 6.823688 5.343327 5.432390 17 C 5.109203 4.549530 5.073196 3.921147 3.815056 18 H 4.924781 4.154713 4.709659 3.278757 2.936142 19 H 6.208662 5.585154 6.002478 4.948409 4.697607 20 C 4.542205 3.992293 4.253503 3.873559 3.931489 21 H 5.019920 4.238840 4.213333 4.241369 4.104923 22 C 3.977016 3.820003 4.116719 4.041837 4.435031 23 H 4.030909 3.933933 3.955779 4.523938 4.968745 6 7 8 9 10 6 C 0.000000 7 H 1.090218 0.000000 8 C 1.497270 2.267939 0.000000 9 O 2.506878 2.925602 1.216797 0.000000 10 C 4.022867 4.426544 3.798115 4.100781 0.000000 11 H 4.469177 4.930332 3.868001 3.898032 1.100622 12 C 3.859003 3.926093 3.970589 4.231355 1.342192 13 H 4.195215 4.069283 4.179643 4.149653 2.133796 14 C 3.985923 3.884808 4.599780 5.113341 2.486566 15 H 3.482828 3.119289 4.335296 4.856319 3.238873 16 H 5.061026 4.848675 5.657850 6.068080 3.177104 17 C 4.173963 4.330524 4.912429 5.695538 2.895532 18 H 3.696515 3.820126 4.707515 5.635013 3.637084 19 H 5.254714 5.336356 6.036721 6.802757 3.724410 20 C 4.339296 4.826587 4.729582 5.536931 2.425536 21 H 4.978337 5.546983 5.422385 6.333055 3.438709 22 C 4.282264 4.875979 4.236740 4.847756 1.448393 23 H 4.884145 5.624446 4.601244 5.174570 2.185913 11 12 13 14 15 11 H 0.000000 12 C 2.138567 0.000000 13 H 2.496792 1.101300 0.000000 14 C 3.495149 1.482033 2.192009 0.000000 15 H 4.158453 2.125309 2.488368 1.125066 0.000000 16 H 4.102588 2.117314 2.527985 1.125934 1.801179 17 C 3.994463 2.545521 3.526159 1.521690 2.166972 18 H 4.701050 3.253477 4.149377 2.169735 2.260832 19 H 4.805157 3.330890 4.236352 2.165948 2.841144 20 C 3.393029 2.818198 3.919418 2.545386 3.333180 21 H 4.312419 3.919352 5.020544 3.525870 4.239423 22 C 2.185976 2.425446 3.438657 2.895148 3.729027 23 H 2.462899 3.392916 4.312316 3.993953 4.810938 16 17 18 19 20 16 H 0.000000 17 C 2.168414 0.000000 18 H 2.929081 1.125969 0.000000 19 H 2.257409 1.125193 1.801482 0.000000 20 C 3.250526 1.482101 2.119181 2.123548 0.000000 21 H 4.145119 2.191998 2.530681 2.485582 1.101275 22 C 3.631113 2.486713 3.182761 3.233909 1.342162 23 H 4.693442 3.495251 4.109613 4.152079 2.138475 21 22 23 21 H 0.000000 22 C 2.133768 0.000000 23 H 2.496687 1.100608 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): 1.1117882 0.5762108 0.4953853 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 438.6573157874 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000451 0.000003 0.000181 Rot= 1.000000 -0.000016 -0.000023 0.000015 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) = -0.932997098606E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.43D-08 Max=6.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000192663 -0.000001093 -0.000063432 2 6 -0.000206669 0.000001826 -0.000090026 3 8 -0.000222799 0.000001217 -0.000088075 4 6 -0.000321325 0.000002887 -0.000161383 5 1 -0.000033040 0.000001558 -0.000015597 6 6 -0.000336509 0.000005355 -0.000168399 7 1 -0.000036293 -0.000001438 -0.000016044 8 6 -0.000226248 -0.000000913 -0.000096729 9 8 -0.000263092 -0.000002140 -0.000099603 10 6 0.000255167 -0.000002023 0.000101464 11 1 0.000016420 -0.000001471 0.000002569 12 6 0.000245027 -0.000001689 0.000076029 13 1 0.000013484 -0.000003970 0.000001494 14 6 0.000392954 -0.000018469 0.000170700 15 1 0.000071255 -0.000004093 0.000047133 16 1 -0.000004728 -0.000033267 0.000036871 17 6 0.000117323 -0.000003178 -0.000014469 18 1 0.000002583 0.000035214 0.000059028 19 1 -0.000050730 0.000007671 -0.000031497 20 6 0.000330866 0.000003087 0.000133183 21 1 0.000034005 0.000003612 0.000016017 22 6 0.000369292 0.000006111 0.000184095 23 1 0.000045720 0.000005208 0.000016672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392954 RMS 0.000133079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 13 Maximum DWI gradient std dev = 0.047437929 at pt 35 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 15.27776 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.243691 0.002967 0.219000 2 6 0 -1.763596 -1.134195 -0.460959 3 8 0 -2.070081 -2.220549 -0.006634 4 6 0 -0.955058 -0.673485 -1.633960 5 1 0 -0.477578 -1.380329 -2.312927 6 6 0 -0.956283 0.675225 -1.636279 7 1 0 -0.481261 1.380742 -2.318316 8 6 0 -1.763785 1.138502 -0.463616 9 8 0 -2.068364 2.225975 -0.010604 10 6 0 1.372115 0.713193 1.666750 11 1 0 0.790434 1.213409 2.455915 12 6 0 2.032592 1.405803 0.725695 13 1 0 2.020860 2.506908 0.710147 14 6 0 2.840440 0.765316 -0.339047 15 1 0 2.515179 1.180803 -1.332617 16 1 0 3.910560 1.085849 -0.197530 17 6 0 2.779733 -0.754140 -0.394096 18 1 0 2.288136 -1.069979 -1.356668 19 1 0 3.828696 -1.159775 -0.427003 20 6 0 2.059830 -1.412249 0.721868 21 1 0 2.091241 -2.513046 0.718475 22 6 0 1.403048 -0.734869 1.676449 23 1 0 0.871198 -1.248025 2.491994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409246 0.000000 3 O 2.241668 1.216761 0.000000 4 C 2.356188 1.497304 2.506965 0.000000 5 H 3.382797 2.268085 2.925922 1.090234 0.000000 6 C 2.356143 2.303721 3.504539 1.348712 2.216373 7 H 3.382661 3.379211 4.564813 2.216456 2.761078 8 C 1.409153 2.272699 3.403803 2.303701 3.379169 9 O 2.241700 3.403887 4.446526 3.504512 4.564725 10 C 3.959097 4.215765 4.822423 4.270047 4.862307 11 H 3.959150 4.532380 5.102818 4.830547 5.574691 12 C 4.528939 4.719194 5.524370 4.337911 4.826666 13 H 4.969641 5.380635 6.292727 4.946294 5.521936 14 C 5.171168 4.981983 5.756657 4.260605 4.416926 15 H 5.142145 4.942360 5.861061 3.946104 4.059187 16 H 6.262661 6.098691 6.836429 5.369621 5.460100 17 C 5.117019 4.559687 5.081454 3.936043 3.831983 18 H 4.916442 4.150055 4.705365 3.279087 2.942775 19 H 6.216363 5.592454 6.008121 4.957573 4.706310 20 C 4.558070 4.011855 4.270857 3.896825 3.955937 21 H 5.037007 4.260524 4.234140 4.265897 4.131740 22 C 3.995906 3.841303 4.135533 4.064879 4.457408 23 H 4.053889 3.959170 3.979958 4.548495 4.992390 6 7 8 9 10 6 C 0.000000 7 H 1.090218 0.000000 8 C 1.497272 2.267920 0.000000 9 O 2.506864 2.925551 1.216793 0.000000 10 C 4.041395 4.445377 3.814867 4.115692 0.000000 11 H 4.481820 4.943530 3.879859 3.909186 1.100613 12 C 3.878922 3.947922 3.987279 4.246488 1.342209 13 H 4.210006 4.086618 4.192110 4.161749 2.133863 14 C 4.013232 3.915348 4.621004 5.132033 2.486347 15 H 3.521202 3.160732 4.366518 4.883540 3.243679 16 H 5.091637 4.885978 5.680824 6.089529 3.171453 17 C 4.188545 4.346771 4.922446 5.703700 2.895089 18 H 3.694614 3.821041 4.700318 5.626215 3.627652 19 H 5.265510 5.348553 6.046426 6.812636 3.731837 20 C 4.360658 4.847747 4.746760 5.551142 2.425543 21 H 4.999734 5.567895 5.439887 6.347613 3.438748 22 C 4.304529 4.897405 4.256551 4.864509 1.448425 23 H 4.907261 5.646117 4.623232 5.193525 2.185937 11 12 13 14 15 11 H 0.000000 12 C 2.138606 0.000000 13 H 2.496957 1.101277 0.000000 14 C 3.495014 1.482066 2.192183 0.000000 15 H 4.162785 2.126067 2.485113 1.124991 0.000000 16 H 4.097832 2.116950 2.532638 1.126021 1.801257 17 C 3.993885 2.545094 3.525574 1.521664 2.166752 18 H 4.689644 3.245156 4.139720 2.170000 2.262332 19 H 4.813964 3.337199 4.243342 2.165724 2.832626 20 C 3.392987 2.818187 3.919368 2.544933 3.339486 21 H 4.312454 3.919295 5.020454 3.525239 4.246319 22 C 2.186012 2.425435 3.438684 2.894629 3.736457 23 H 2.463022 3.392853 4.312333 3.993275 4.819701 16 17 18 19 20 16 H 0.000000 17 C 2.168632 0.000000 18 H 2.936571 1.126040 0.000000 19 H 2.258802 1.125144 1.801573 0.000000 20 C 3.242065 1.482141 2.118864 2.124273 0.000000 21 H 4.135339 2.192165 2.535238 2.482380 1.101250 22 C 3.621384 2.486521 3.177338 3.238645 1.342174 23 H 4.681690 3.495131 4.105072 4.156335 2.138495 21 22 23 21 H 0.000000 22 C 2.133832 0.000000 23 H 2.496829 1.100594 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): 1.1110351 0.5720078 0.4924450 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 438.2089666638 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000449 0.000003 0.000181 Rot= 1.000000 -0.000019 -0.000019 0.000017 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) = -0.933845472987E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.40D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=2.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000185963 -0.000001182 -0.000059365 2 6 -0.000194505 0.000001665 -0.000082461 3 8 -0.000208912 0.000001105 -0.000080079 4 6 -0.000300239 0.000003408 -0.000147643 5 1 -0.000030533 0.000001433 -0.000014271 6 6 -0.000317084 0.000005544 -0.000155380 7 1 -0.000034011 -0.000001300 -0.000014743 8 6 -0.000216509 -0.000000737 -0.000090052 9 8 -0.000254729 -0.000002096 -0.000093526 10 6 0.000223421 -0.000003723 0.000079783 11 1 0.000013042 -0.000002780 -0.000001993 12 6 0.000229764 -0.000002075 0.000055404 13 1 0.000011205 -0.000005541 -0.000000840 14 6 0.000412396 -0.000021375 0.000173169 15 1 0.000082633 -0.000011045 0.000064926 16 1 -0.000023184 -0.000042668 0.000039109 17 6 0.000097360 -0.000000351 -0.000038938 18 1 0.000006683 0.000044083 0.000074953 19 1 -0.000071467 0.000014062 -0.000035243 20 6 0.000326003 0.000003323 0.000121675 21 1 0.000034589 0.000005148 0.000015933 22 6 0.000354159 0.000008624 0.000174502 23 1 0.000045883 0.000006477 0.000015081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412396 RMS 0.000128239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 13 Maximum DWI gradient std dev = 0.067497646 at pt 52 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 15.53662 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.248702 0.002918 0.217596 2 6 0 -1.770386 -1.134171 -0.463746 3 8 0 -2.075538 -2.220570 -0.008654 4 6 0 -0.965365 -0.673320 -1.639114 5 1 0 -0.489654 -1.380090 -2.319400 6 6 0 -0.967230 0.675385 -1.641708 7 1 0 -0.494809 1.381009 -2.325439 8 6 0 -1.771391 1.138525 -0.466696 9 8 0 -2.075120 2.225957 -0.013024 10 6 0 1.379655 0.713266 1.669134 11 1 0 0.794272 1.213414 2.455586 12 6 0 2.040085 1.405750 0.727917 13 1 0 2.025016 2.506741 0.709586 14 6 0 2.854489 0.764680 -0.331535 15 1 0 2.544261 1.187233 -1.326838 16 1 0 3.925441 1.076038 -0.175772 17 6 0 2.781992 -0.753913 -0.394554 18 1 0 2.275270 -1.060944 -1.352219 19 1 0 3.827488 -1.166639 -0.443597 20 6 0 2.070863 -1.412260 0.726957 21 1 0 2.105748 -2.512924 0.725802 22 6 0 1.415564 -0.734700 1.682456 23 1 0 0.888708 -1.247543 2.501413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409249 0.000000 3 O 2.241667 1.216753 0.000000 4 C 2.356187 1.497308 2.506963 0.000000 5 H 3.382795 2.268083 2.925915 1.090236 0.000000 6 C 2.356139 2.303725 3.504535 1.348709 2.216375 7 H 3.382647 3.379220 4.564818 2.216469 2.761110 8 C 1.409143 2.272698 3.403796 2.303698 3.379169 9 O 2.241700 3.403891 4.446529 3.504502 4.564718 10 C 3.971968 4.229061 4.833293 4.285586 4.876972 11 H 3.966559 4.539947 5.108867 4.839695 5.583477 12 C 4.541151 4.731907 5.534535 4.354089 4.842171 13 H 4.977535 5.388695 6.299038 4.956971 5.532249 14 C 5.188871 5.001258 5.772446 4.285894 4.442402 15 H 5.173042 4.974940 5.890099 3.984551 4.096457 16 H 6.279041 6.116404 6.848890 5.396444 5.488238 17 C 5.124003 4.568756 5.088772 3.949445 3.847180 18 H 4.905348 4.142714 4.698875 3.276321 2.946540 19 H 6.222951 5.598005 6.012126 4.964279 4.711891 20 C 4.573928 4.031166 4.288021 3.919567 3.979644 21 H 5.054599 4.282569 4.255355 4.290537 4.158447 22 C 4.014566 3.862129 4.153969 4.087226 4.478977 23 H 4.077109 3.984445 4.004244 4.572885 5.015744 6 7 8 9 10 6 C 0.000000 7 H 1.090218 0.000000 8 C 1.497273 2.267903 0.000000 9 O 2.506852 2.925506 1.216790 0.000000 10 C 4.058446 4.462747 3.830367 4.129571 0.000000 11 H 4.492236 4.954596 3.889469 3.918250 1.100603 12 C 3.897755 3.968537 4.003231 4.261061 1.342234 13 H 4.223268 4.102216 4.203376 4.172784 2.133958 14 C 4.041047 3.946304 4.642930 5.151488 2.486052 15 H 3.562541 3.204793 4.400803 4.913627 3.249123 16 H 5.123253 4.924702 5.704598 6.111917 3.164855 17 C 4.201780 4.361610 4.931514 5.711106 2.894473 18 H 3.689505 3.818852 4.690126 5.614540 3.616424 19 H 5.274263 5.358554 6.054896 6.821722 3.740262 20 C 4.381648 4.868485 4.763846 5.565372 2.425557 21 H 5.021316 5.588890 5.457778 6.362588 3.438807 22 C 4.326213 4.918229 4.276040 4.881088 1.448473 23 H 4.930275 5.667619 4.645334 5.212665 2.185975 11 12 13 14 15 11 H 0.000000 12 C 2.138664 0.000000 13 H 2.497187 1.101247 0.000000 14 C 3.494839 1.482114 2.192427 0.000000 15 H 4.167719 2.126960 2.481479 1.124910 0.000000 16 H 4.092326 2.116584 2.538185 1.126119 1.801382 17 C 3.993082 2.544507 3.524770 1.521628 2.166500 18 H 4.676049 3.235252 4.128201 2.170297 2.264354 19 H 4.823932 3.344315 4.251171 2.165474 2.822677 20 C 3.392934 2.818178 3.919308 2.544315 3.346572 21 H 4.312507 3.919225 5.020341 3.524381 4.254033 22 C 2.186065 2.425428 3.438728 2.893926 3.744815 23 H 2.463194 3.392775 4.312365 3.992359 4.829544 16 17 18 19 20 16 H 0.000000 17 C 2.168885 0.000000 18 H 2.945128 1.126125 0.000000 19 H 2.260735 1.125082 1.801707 0.000000 20 C 3.232028 1.482198 2.118532 2.125149 0.000000 21 H 4.123683 2.192401 2.540700 2.478783 1.101218 22 C 3.609884 2.486256 3.170928 3.244079 1.342193 23 H 4.667771 3.494970 4.099738 4.161257 2.138531 21 22 23 21 H 0.000000 22 C 2.133922 0.000000 23 H 2.497032 1.100579 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): 1.1104239 0.5679678 0.4895959 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 437.7803008571 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000441 0.000004 0.000181 Rot= 1.000000 -0.000022 -0.000015 0.000020 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) = -0.934670720018E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.37D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000179841 -0.000001284 -0.000055734 2 6 -0.000183012 0.000001526 -0.000075507 3 8 -0.000195715 0.000000978 -0.000072777 4 6 -0.000280126 0.000003958 -0.000134923 5 1 -0.000028126 0.000001306 -0.000013060 6 6 -0.000298634 0.000005727 -0.000143334 7 1 -0.000031806 -0.000001129 -0.000013574 8 6 -0.000207474 -0.000000556 -0.000084016 9 8 -0.000247408 -0.000002017 -0.000088321 10 6 0.000193989 -0.000005774 0.000059688 11 1 0.000010331 -0.000004505 -0.000006889 12 6 0.000217029 -0.000002796 0.000034427 13 1 0.000009120 -0.000007458 -0.000003228 14 6 0.000432686 -0.000024743 0.000174321 15 1 0.000094556 -0.000020219 0.000086967 16 1 -0.000046374 -0.000053337 0.000039866 17 6 0.000077499 0.000003451 -0.000065387 18 1 0.000013161 0.000054077 0.000094196 19 1 -0.000095758 0.000022424 -0.000038349 20 6 0.000322577 0.000003715 0.000109683 21 1 0.000035323 0.000007080 0.000015834 22 6 0.000341473 0.000011559 0.000166689 23 1 0.000046532 0.000008017 0.000013430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432686 RMS 0.000124849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 15 Maximum DWI gradient std dev = 0.091361339 at pt 52 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 15.79547 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.253645 0.002864 0.216236 2 6 0 -1.776905 -1.134144 -0.466353 3 8 0 -2.080755 -2.220591 -0.010529 4 6 0 -0.975175 -0.673138 -1.643913 5 1 0 -0.501032 -1.379822 -2.325385 6 6 0 -0.977750 0.675562 -1.646811 7 1 0 -0.507804 1.381299 -2.332130 8 6 0 -1.778832 1.138551 -0.469636 9 8 0 -2.081826 2.225936 -0.015366 10 6 0 1.386360 0.713336 1.670828 11 1 0 0.796493 1.213362 2.453986 12 6 0 2.047097 1.405687 0.729679 13 1 0 2.028300 2.506525 0.708169 14 6 0 2.869194 0.763876 -0.323457 15 1 0 2.576332 1.194237 -1.320572 16 1 0 3.940769 1.064661 -0.151332 17 6 0 2.783328 -0.753568 -0.395527 18 1 0 2.259896 -1.050416 -1.347509 19 1 0 3.824604 -1.174149 -0.462544 20 6 0 2.081875 -1.412268 0.731955 21 1 0 2.120787 -2.512756 0.733335 22 6 0 1.427942 -0.734499 1.688282 23 1 0 0.906535 -1.246946 2.510943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409254 0.000000 3 O 2.241666 1.216745 0.000000 4 C 2.356187 1.497312 2.506962 0.000000 5 H 3.382796 2.268085 2.925915 1.090237 0.000000 6 C 2.356136 2.303729 3.504532 1.348706 2.216377 7 H 3.382634 3.379231 4.564825 2.216482 2.761138 8 C 1.409132 2.272698 3.403788 2.303694 3.379168 9 O 2.241698 3.403896 4.446530 3.504493 4.564711 10 C 3.983748 4.241105 4.843117 4.299613 4.890120 11 H 3.971923 4.545497 5.113162 4.846697 5.590220 12 C 4.552792 4.743862 5.544093 4.369163 4.856484 13 H 4.984513 5.395698 6.304481 4.966227 5.541088 14 C 5.207100 5.020870 5.788521 4.311356 4.467838 15 H 5.206710 5.010162 5.921632 4.025524 4.135891 16 H 6.295498 6.133986 6.860865 5.423491 5.516484 17 C 5.130062 4.576633 5.095064 3.961222 3.860513 18 H 4.891498 4.132700 4.690212 3.270456 2.947452 19 H 6.228259 5.601653 6.014368 4.968353 4.714192 20 C 4.589695 4.050121 4.304900 3.941652 4.002473 21 H 5.072612 4.304860 4.276874 4.315146 4.184883 22 C 4.032953 3.882423 4.171976 4.108803 4.499656 23 H 4.100542 4.009721 4.028611 4.597055 5.038747 6 7 8 9 10 6 C 0.000000 7 H 1.090219 0.000000 8 C 1.497275 2.267890 0.000000 9 O 2.506842 2.925466 1.216788 0.000000 10 C 4.073963 4.478583 3.844585 4.142406 0.000000 11 H 4.500412 4.963497 3.896853 3.925268 1.100594 12 C 3.915417 3.987830 4.018389 4.275033 1.342268 13 H 4.234937 4.115990 4.213411 4.182746 2.134086 14 C 4.069158 3.977449 4.665394 5.171570 2.485664 15 H 3.606516 3.251175 4.437865 4.946353 3.255115 16 H 5.155550 4.964469 5.728928 6.135039 3.157325 17 C 4.213530 4.374887 4.939525 5.717665 2.893640 18 H 3.681160 3.813513 4.676918 5.599968 3.603366 19 H 5.280770 5.366138 6.061941 6.829822 3.749521 20 C 4.402144 4.888668 4.780749 5.579554 2.425575 21 H 5.042956 5.609834 5.475967 6.377908 3.438887 22 C 4.347238 4.938363 4.295152 4.897455 1.448538 23 H 4.953129 5.688883 4.667509 5.231964 2.186031 11 12 13 14 15 11 H 0.000000 12 C 2.138746 0.000000 13 H 2.497498 1.101208 0.000000 14 C 3.494613 1.482181 2.192756 0.000000 15 H 4.173187 2.127988 2.477545 1.124819 0.000000 16 H 4.086107 2.116241 2.544652 1.126220 1.801556 17 C 3.991999 2.543720 3.523694 1.521580 2.166218 18 H 4.660215 3.223731 4.114763 2.170618 2.267008 19 H 4.834854 3.352087 4.259652 2.165201 2.811343 20 C 3.392864 2.818171 3.919231 2.543496 3.354284 21 H 4.312580 3.919138 5.020195 3.523243 4.262376 22 C 2.186137 2.425422 3.438792 2.892997 3.753935 23 H 2.463426 3.392675 4.312412 3.991148 4.840259 16 17 18 19 20 16 H 0.000000 17 C 2.169161 0.000000 18 H 2.954610 1.126218 0.000000 19 H 2.263320 1.125005 1.801883 0.000000 20 C 3.220382 1.482274 2.118207 2.126178 0.000000 21 H 4.110095 2.192722 2.547097 2.474871 1.101177 22 C 3.596589 2.485899 3.163539 3.250128 1.342221 23 H 4.651646 3.494759 4.093637 4.166780 2.138587 21 22 23 21 H 0.000000 22 C 2.134046 0.000000 23 H 2.497313 1.100563 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): 1.1099591 0.5641085 0.4868538 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 437.3738671128 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000430 0.000004 0.000182 Rot= 1.000000 -0.000025 -0.000011 0.000022 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) = -0.935479042078E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.34D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-09 Max=2.12D-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 8 -0.000174367 -0.000001377 -0.000052648 2 6 -0.000172156 0.000001388 -0.000069140 3 8 -0.000183298 0.000000850 -0.000066211 4 6 -0.000260795 0.000004515 -0.000123052 5 1 -0.000025807 0.000001190 -0.000011933 6 6 -0.000280886 0.000005881 -0.000132060 7 1 -0.000029657 -0.000000933 -0.000012507 8 6 -0.000199048 -0.000000367 -0.000078563 9 8 -0.000241040 -0.000001920 -0.000083974 10 6 0.000167746 -0.000008041 0.000041739 11 1 0.000008366 -0.000006524 -0.000011839 12 6 0.000207030 -0.000003788 0.000014299 13 1 0.000007357 -0.000009566 -0.000005527 14 6 0.000451261 -0.000028643 0.000173721 15 1 0.000105554 -0.000031034 0.000111379 16 1 -0.000072496 -0.000064191 0.000038640 17 6 0.000058775 0.000008110 -0.000091778 18 1 0.000021970 0.000064208 0.000115171 19 1 -0.000121651 0.000032283 -0.000040091 20 6 0.000319339 0.000004235 0.000097099 21 1 0.000036013 0.000009267 0.000015612 22 6 0.000330372 0.000014718 0.000160000 23 1 0.000047418 0.000009739 0.000011663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451261 RMS 0.000122720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000126 at pt 13 Maximum DWI gradient std dev = 0.116313867 at pt 70 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 16.05433 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.258520 0.002805 0.214911 2 6 0 -1.783144 -1.134114 -0.468786 3 8 0 -2.085729 -2.220613 -0.012267 4 6 0 -0.984464 -0.672939 -1.648357 5 1 0 -0.511682 -1.379526 -2.330878 6 6 0 -0.987814 0.675757 -1.651584 7 1 0 -0.520196 1.381611 -2.338376 8 6 0 -1.786097 1.138580 -0.472442 9 8 0 -2.088483 2.225912 -0.017644 10 6 0 1.392311 0.713400 1.671891 11 1 0 0.797280 1.213237 2.451238 12 6 0 2.053677 1.405614 0.731019 13 1 0 2.030832 2.506250 0.705963 14 6 0 2.884395 0.762884 -0.314891 15 1 0 2.610924 1.201606 -1.313749 16 1 0 3.956275 1.051792 -0.124642 17 6 0 2.783768 -0.753082 -0.396960 18 1 0 2.242331 -1.038461 -1.342468 19 1 0 3.820044 -1.182099 -0.483541 20 6 0 2.092814 -1.412272 0.736828 21 1 0 2.136253 -2.512531 0.740985 22 6 0 1.440174 -0.734265 1.693923 23 1 0 0.924641 -1.246219 2.520558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409259 0.000000 3 O 2.241664 1.216736 0.000000 4 C 2.356187 1.497317 2.506964 0.000000 5 H 3.382798 2.268088 2.925920 1.090239 0.000000 6 C 2.356133 2.303735 3.504531 1.348704 2.216377 7 H 3.382624 3.379242 4.564832 2.216494 2.761160 8 C 1.409121 2.272699 3.403780 2.303691 3.379168 9 O 2.241695 3.403900 4.446529 3.504486 4.564705 10 C 3.994534 4.251978 4.851967 4.312197 4.901804 11 H 3.975452 4.549196 5.115851 4.851695 5.595036 12 C 4.563911 4.755097 5.553079 4.383163 4.869629 13 H 4.990682 5.401731 6.309134 4.974141 5.548516 14 C 5.225704 5.040655 5.804737 4.336795 4.493046 15 H 5.242653 5.047512 5.955165 4.068500 4.177016 16 H 6.311842 6.151223 6.872196 5.450441 5.544495 17 C 5.135214 4.583343 5.100357 3.971397 3.872011 18 H 4.875174 4.120305 4.679639 3.261807 2.945823 19 H 6.232237 5.603413 6.014879 4.969843 4.713331 20 C 4.605317 4.068651 4.321433 3.962999 4.024338 21 H 5.090943 4.327268 4.298574 4.339577 4.210891 22 C 4.051060 3.902175 4.189548 4.129584 4.519417 23 H 4.124146 4.034953 4.053021 4.620950 5.061346 6 7 8 9 10 6 C 0.000000 7 H 1.090220 0.000000 8 C 1.497277 2.267880 0.000000 9 O 2.506833 2.925434 1.216786 0.000000 10 C 4.088019 4.492931 3.857618 4.154293 0.000000 11 H 4.506505 4.970361 3.902219 3.930460 1.100582 12 C 3.931940 4.005819 4.032801 4.288458 1.342314 13 H 4.245109 4.128021 4.222334 4.191772 2.134253 14 C 4.097357 4.008560 4.688226 5.192140 2.485169 15 H 3.652610 3.299420 4.477227 4.981317 3.261504 16 H 5.188157 5.004817 5.753549 6.158661 3.148960 17 C 4.223800 4.386592 4.946488 5.723383 2.892553 18 H 3.669868 3.805278 4.660975 5.582763 3.588581 19 H 5.285021 5.371286 6.067495 6.836834 3.759347 20 C 4.422063 4.908205 4.797408 5.593644 2.425598 21 H 5.064519 5.630588 5.494346 6.393493 3.438991 22 C 4.367574 4.957763 4.313874 4.913607 1.448623 23 H 4.975766 5.709841 4.689713 5.251388 2.186105 11 12 13 14 15 11 H 0.000000 12 C 2.138854 0.000000 13 H 2.497902 1.101158 0.000000 14 C 3.494328 1.482269 2.193180 0.000000 15 H 4.179062 2.129136 2.473427 1.124714 0.000000 16 H 4.079273 2.115945 2.551997 1.126317 1.801774 17 C 3.990585 2.542702 3.522300 1.521516 2.165913 18 H 4.642254 3.210676 4.099486 2.170946 2.270371 19 H 4.846407 3.360278 4.268504 2.164912 2.798797 20 C 3.392772 2.818163 3.919133 2.542442 3.362389 21 H 4.312674 3.919027 5.020010 3.521779 4.271072 22 C 2.186230 2.425418 3.438878 2.891809 3.763554 23 H 2.463727 3.392550 4.312475 3.989599 4.851526 16 17 18 19 20 16 H 0.000000 17 C 2.169446 0.000000 18 H 2.964770 1.126313 0.000000 19 H 2.266636 1.124909 1.802100 0.000000 20 C 3.207215 1.482371 2.117914 2.127347 0.000000 21 H 4.094653 2.193138 2.554390 2.470762 1.101124 22 C 3.581611 2.485436 3.155259 3.256637 1.342260 23 H 4.633437 3.494489 4.086862 4.172779 2.138667 21 22 23 21 H 0.000000 22 C 2.134208 0.000000 23 H 2.497685 1.100544 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): 1.1096404 0.5604302 0.4842219 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 436.9902345195 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000416 0.000004 0.000183 Rot= 1.000000 -0.000027 -0.000008 0.000024 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) = -0.936273077149E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.31D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.99D-09 Max=2.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000169509 -0.000001476 -0.000050147 2 6 -0.000161939 0.000001289 -0.000063339 3 8 -0.000171708 0.000000717 -0.000060383 4 6 -0.000242091 0.000005047 -0.000111861 5 1 -0.000023582 0.000001087 -0.000010862 6 6 -0.000263578 0.000006011 -0.000121333 7 1 -0.000027559 -0.000000724 -0.000011505 8 6 -0.000191094 -0.000000184 -0.000073642 9 8 -0.000235471 -0.000001813 -0.000080423 10 6 0.000145643 -0.000010261 0.000026627 11 1 0.000007197 -0.000008601 -0.000016384 12 6 0.000199763 -0.000004934 -0.000003298 13 1 0.000006076 -0.000011604 -0.000007517 14 6 0.000464810 -0.000033034 0.000170983 15 1 0.000113806 -0.000042342 0.000135129 16 1 -0.000098512 -0.000073697 0.000035153 17 6 0.000042540 0.000013285 -0.000115220 18 1 0.000032530 0.000073089 0.000135292 19 1 -0.000146075 0.000042638 -0.000039777 20 6 0.000314593 0.000004815 0.000084059 21 1 0.000036401 0.000011449 0.000015153 22 6 0.000319587 0.000017771 0.000153525 23 1 0.000048173 0.000011472 0.000009770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464810 RMS 0.000121272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000166 at pt 13 Maximum DWI gradient std dev = 0.139182148 at pt 53 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 16.31322 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.263357 0.002743 0.213603 2 6 0 -1.789134 -1.134081 -0.471068 3 8 0 -2.090491 -2.220635 -0.013889 4 6 0 -0.993263 -0.672723 -1.652469 5 1 0 -0.521643 -1.379201 -2.335908 6 6 0 -0.997446 0.675969 -1.656046 7 1 0 -0.532006 1.381944 -2.344194 8 6 0 -1.793217 1.138613 -0.475134 9 8 0 -2.095131 2.225885 -0.019883 10 6 0 1.397670 0.713454 1.672427 11 1 0 0.796947 1.213029 2.447542 12 6 0 2.059950 1.405528 0.732014 13 1 0 2.032847 2.505912 0.703113 14 6 0 2.899931 0.761688 -0.305937 15 1 0 2.647408 1.209090 -1.306323 16 1 0 3.971705 1.037612 -0.096304 17 6 0 2.783452 -0.752439 -0.398744 18 1 0 2.223135 -1.025253 -1.337037 19 1 0 3.813968 -1.190243 -0.506080 20 6 0 2.103647 -1.412270 0.741546 21 1 0 2.152012 -2.512244 0.748640 22 6 0 1.452275 -0.733996 1.699384 23 1 0 0.942967 -1.245354 2.530207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409265 0.000000 3 O 2.241661 1.216728 0.000000 4 C 2.356187 1.497322 2.506967 0.000000 5 H 3.382801 2.268094 2.925930 1.090242 0.000000 6 C 2.356130 2.303741 3.504531 1.348703 2.216377 7 H 3.382617 3.379254 4.564841 2.216506 2.761178 8 C 1.409110 2.272701 3.403772 2.303688 3.379167 9 O 2.241691 3.403905 4.446526 3.504479 4.564700 10 C 4.004548 4.261887 4.860021 4.323538 4.912201 11 H 3.977529 4.551376 5.117225 4.854998 5.598190 12 C 4.574663 4.765760 5.561617 4.396248 4.881750 13 H 4.996283 5.407013 6.313181 4.980946 5.554743 14 C 5.244565 5.060488 5.820984 4.362068 4.517893 15 H 5.280252 5.086355 5.990082 4.112848 4.219263 16 H 6.327953 6.167979 6.882817 5.477024 5.571982 17 C 5.139606 4.589055 5.104805 3.980171 3.881892 18 H 4.856940 4.106099 4.667657 3.250998 2.942248 19 H 6.234985 5.603493 6.013867 4.969055 4.709724 20 C 4.620791 4.086754 4.337617 3.983602 4.045239 21 H 5.109492 4.349673 4.320338 4.363705 4.236349 22 C 4.068937 3.921436 4.206731 4.149618 4.538306 23 H 4.147881 4.060100 4.077433 4.644532 5.083510 6 7 8 9 10 6 C 0.000000 7 H 1.090222 0.000000 8 C 1.497279 2.267873 0.000000 9 O 2.506826 2.925408 1.216785 0.000000 10 C 4.100820 4.505971 3.869695 4.165456 0.000000 11 H 4.510845 4.975479 3.905960 3.934232 1.100567 12 C 3.947501 4.022667 4.046646 4.301515 1.342370 13 H 4.254057 4.138581 4.230429 4.200159 2.134462 14 C 4.125493 4.039480 4.711298 5.213093 2.484560 15 H 3.700201 3.348990 4.518295 5.018014 3.268096 16 H 5.220732 5.045294 5.778238 6.182582 3.139927 17 C 4.232771 4.396889 4.952556 5.728396 2.891191 18 H 3.656237 3.794703 4.642873 5.563471 3.572306 19 H 5.287237 5.374226 6.071659 6.842789 3.769409 20 C 4.441392 4.927077 4.813819 5.607644 2.425622 21 H 5.085893 5.651043 5.512822 6.409268 3.439119 22 C 4.387259 4.976454 4.332252 4.929590 1.448730 23 H 4.998140 5.730448 4.711908 5.270911 2.186200 11 12 13 14 15 11 H 0.000000 12 C 2.138988 0.000000 13 H 2.498405 1.101097 0.000000 14 C 3.493980 1.482377 2.193703 0.000000 15 H 4.185179 2.130378 2.469264 1.124592 0.000000 16 H 4.071979 2.115722 2.560106 1.126401 1.802030 17 C 3.988811 2.541436 3.520561 1.521435 2.165595 18 H 4.622441 3.196295 4.082591 2.171262 2.274476 19 H 4.858190 3.368602 4.277394 2.164615 2.785327 20 C 3.392651 2.818153 3.919010 2.541139 3.370604 21 H 4.312787 3.918889 5.019777 3.519965 4.279791 22 C 2.186344 2.425414 3.438985 2.890345 3.773354 23 H 2.464103 3.392392 4.312552 3.987686 4.862959 16 17 18 19 20 16 H 0.000000 17 C 2.169723 0.000000 18 H 2.975286 1.126400 0.000000 19 H 2.270712 1.124791 1.802349 0.000000 20 C 3.192735 1.482489 2.117680 2.128630 0.000000 21 H 4.077584 2.193654 2.562469 2.466598 1.101060 22 C 3.565195 2.484857 3.146254 3.263408 1.342310 23 H 4.613431 3.494153 4.079565 4.179081 2.138772 21 22 23 21 H 0.000000 22 C 2.134412 0.000000 23 H 2.498156 1.100522 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): 1.1094611 0.5569108 0.4816873 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 436.6273332190 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000405 0.000005 0.000187 Rot= 1.000000 -0.000029 -0.000005 0.000026 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) = -0.937050376332E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.29D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=2.10D-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 8 -0.000165219 -0.000001564 -0.000048241 2 6 -0.000152281 0.000001202 -0.000058056 3 8 -0.000160963 0.000000615 -0.000055245 4 6 -0.000223934 0.000005531 -0.000101208 5 1 -0.000021447 0.000001006 -0.000009819 6 6 -0.000246495 0.000006110 -0.000110967 7 1 -0.000025510 -0.000000523 -0.000010529 8 6 -0.000183433 -0.000000017 -0.000069125 9 8 -0.000230494 -0.000001714 -0.000077555 10 6 0.000128655 -0.000012073 0.000015115 11 1 0.000006809 -0.000010440 -0.000020005 12 6 0.000195024 -0.000006070 -0.000016546 13 1 0.000005406 -0.000013257 -0.000008956 14 6 0.000469797 -0.000037639 0.000165545 15 1 0.000117653 -0.000052728 0.000154785 16 1 -0.000120943 -0.000080300 0.000029459 17 6 0.000030543 0.000018475 -0.000132526 18 1 0.000043829 0.000079246 0.000151613 19 1 -0.000165556 0.000052219 -0.000036968 20 6 0.000306461 0.000005362 0.000070868 21 1 0.000036178 0.000013291 0.000014349 22 6 0.000307586 0.000020284 0.000146256 23 1 0.000048334 0.000012986 0.000007756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469797 RMS 0.000119595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000199 at pt 13 Maximum DWI gradient std dev = 0.160226985 at pt 187 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25892 NET REACTION COORDINATE UP TO THIS POINT = 16.57214 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.268224 0.002675 0.212283 2 6 0 -1.794949 -1.134044 -0.473231 3 8 0 -2.095103 -2.220658 -0.015425 4 6 0 -1.001660 -0.672487 -1.656296 5 1 0 -0.531013 -1.378848 -2.340532 6 6 0 -1.006735 0.676200 -1.660242 7 1 0 -0.543327 1.382301 -2.349635 8 6 0 -1.800272 1.138649 -0.477749 9 8 0 -2.101855 2.225855 -0.022124 10 6 0 1.402673 0.713499 1.672579 11 1 0 0.795912 1.212739 2.443167 12 6 0 2.066112 1.405429 0.732783 13 1 0 2.034679 2.505511 0.699827 14 6 0 2.915671 0.760290 -0.296714 15 1 0 2.685070 1.216431 -1.298286 16 1 0 3.986870 1.022396 -0.067031 17 6 0 2.782622 -0.751644 -0.400733 18 1 0 2.203066 -1.011063 -1.331191 19 1 0 3.806700 -1.198328 -0.529488 20 6 0 2.114365 -1.412264 0.746087 21 1 0 2.167914 -2.511898 0.756178 22 6 0 1.464279 -0.733691 1.704672 23 1 0 0.961432 -1.244351 2.539815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409272 0.000000 3 O 2.241658 1.216720 0.000000 4 C 2.356187 1.497327 2.506972 0.000000 5 H 3.382806 2.268100 2.925943 1.090245 0.000000 6 C 2.356128 2.303749 3.504533 1.348702 2.216377 7 H 3.382612 3.379267 4.564850 2.216516 2.761191 8 C 1.409099 2.272704 3.403764 2.303686 3.379167 9 O 2.241685 3.403911 4.446523 3.504473 4.564696 10 C 4.014127 4.271148 4.867552 4.333957 4.921597 11 H 3.978696 4.552508 5.117700 4.857051 5.600074 12 C 4.585314 4.776106 5.569922 4.408703 4.893110 13 H 5.001685 5.411883 6.316910 4.987017 5.560108 14 C 5.263632 5.080315 5.837210 4.387117 4.542327 15 H 5.318848 5.126014 6.025725 4.157904 4.262035 16 H 6.343819 6.184227 6.892782 5.503074 5.598754 17 C 5.143524 4.594089 5.108685 3.987919 3.890551 18 H 4.837604 4.090886 4.654956 3.238919 2.937554 19 H 6.236773 5.602301 6.011713 4.966541 4.704065 20 C 4.636171 4.104495 4.353506 4.003539 4.065263 21 H 5.128179 4.371980 4.342062 4.387444 4.261176 22 C 4.086691 3.940319 4.223625 4.169018 4.556435 23 H 4.171709 4.085126 4.101808 4.667773 5.105220 6 7 8 9 10 6 C 0.000000 7 H 1.090224 0.000000 8 C 1.497281 2.267870 0.000000 9 O 2.506821 2.925389 1.216784 0.000000 10 C 4.112704 4.518010 3.881175 4.176237 0.000000 11 H 4.513909 4.979283 3.908632 3.937146 1.100548 12 C 3.962415 4.038688 4.060232 4.314503 1.342437 13 H 4.262218 4.148124 4.238141 4.208365 2.134710 14 C 4.153498 4.070141 4.734558 5.234391 2.483841 15 H 3.748638 3.399322 4.560441 5.055905 3.274679 16 H 5.253024 5.085518 5.802862 6.206682 3.130453 17 C 4.240794 4.406118 4.958029 5.732972 2.889554 18 H 3.641147 3.782604 4.623455 5.542891 3.554909 19 H 5.287875 5.375436 6.074724 6.847881 3.779355 20 C 4.460198 4.945342 4.830042 5.621616 2.425646 21 H 5.107000 5.671127 5.531325 6.425183 3.439268 22 C 4.406399 4.994528 4.350392 4.945508 1.448856 23 H 5.020227 5.750680 4.734067 5.290519 2.186314 11 12 13 14 15 11 H 0.000000 12 C 2.139148 0.000000 13 H 2.499007 1.101024 0.000000 14 C 3.493571 1.482504 2.194319 0.000000 15 H 4.191348 2.131682 2.465195 1.124450 0.000000 16 H 4.064423 2.115591 2.568803 1.126464 1.802310 17 C 3.986676 2.539923 3.518480 1.521336 2.165280 18 H 4.601212 3.180908 4.064440 2.171552 2.279286 19 H 4.869781 3.376762 4.285988 2.164324 2.771311 20 C 3.392497 2.818137 3.918857 2.539589 3.378639 21 H 4.312916 3.918719 5.019493 3.517802 4.288206 22 C 2.186477 2.425409 3.439113 2.888610 3.782997 23 H 2.464555 3.392200 4.312642 3.985415 4.874156 16 17 18 19 20 16 H 0.000000 17 C 2.169974 0.000000 18 H 2.985802 1.126471 0.000000 19 H 2.275509 1.124651 1.802620 0.000000 20 C 3.177264 1.482627 2.117525 2.129990 0.000000 21 H 4.059249 2.194266 2.571157 2.462524 1.100983 22 C 3.547709 2.484166 3.136751 3.270213 1.342370 23 H 4.592065 3.493754 4.071948 4.185485 2.138903 21 22 23 21 H 0.000000 22 C 2.134657 0.000000 23 H 2.498726 1.100496 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): 1.1094079 0.5535055 0.4792199 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 436.2803042877 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000398 0.000005 0.000192 Rot= 1.000000 -0.000030 -0.000003 0.000027 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) = -0.937802856997E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.27D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.10D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=2.09D-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 8 -0.000161372 -0.000001629 -0.000046855 2 6 -0.000143139 0.000001147 -0.000053212 3 8 -0.000151017 0.000000544 -0.000050718 4 6 -0.000206293 0.000005945 -0.000090990 5 1 -0.000019410 0.000000946 -0.000008796 6 6 -0.000229479 0.000006171 -0.000100808 7 1 -0.000023504 -0.000000346 -0.000009549 8 6 -0.000175896 0.000000123 -0.000064891 9 8 -0.000225841 -0.000001626 -0.000075196 10 6 0.000117486 -0.000013084 0.000007882 11 1 0.000007160 -0.000011743 -0.000022210 12 6 0.000192428 -0.000007036 -0.000023940 13 1 0.000005452 -0.000014225 -0.000009606 14 6 0.000463226 -0.000041878 0.000156698 15 1 0.000116002 -0.000060812 0.000167316 16 1 -0.000136686 -0.000082778 0.000021942 17 6 0.000024679 0.000023057 -0.000140929 18 1 0.000054596 0.000081478 0.000161422 19 1 -0.000176934 0.000059702 -0.000031606 20 6 0.000293298 0.000005769 0.000058017 21 1 0.000035050 0.000014440 0.000013135 22 6 0.000292767 0.000021815 0.000137217 23 1 0.000047427 0.000014019 0.000005678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463226 RMS 0.000116681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 13 Maximum DWI gradient std dev = 0.179747234 at pt 185 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25895 NET REACTION COORDINATE UP TO THIS POINT = 16.83109 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.273224 0.002602 0.210917 2 6 0 -1.800700 -1.134002 -0.475320 3 8 0 -2.099660 -2.220681 -0.016912 4 6 0 -1.009791 -0.672229 -1.659901 5 1 0 -0.539947 -1.378461 -2.344827 6 6 0 -1.015818 0.676452 -1.664233 7 1 0 -0.554310 1.382686 -2.354770 8 6 0 -1.807385 1.138690 -0.480335 9 8 0 -2.108791 2.225821 -0.024418 10 6 0 1.407618 0.713539 1.672522 11 1 0 0.794688 1.212386 2.438435 12 6 0 2.072427 1.405317 0.733475 13 1 0 2.036758 2.505054 0.696380 14 6 0 2.931523 0.758701 -0.287352 15 1 0 2.723140 1.223384 -1.289685 16 1 0 4.001672 1.006518 -0.037611 17 6 0 2.781625 -0.750715 -0.402743 18 1 0 2.183058 -0.996265 -1.324950 19 1 0 3.798737 -1.206120 -0.552955 20 6 0 2.124980 -1.412254 0.750436 21 1 0 2.183781 -2.511502 0.763468 22 6 0 1.476234 -0.733355 1.709794 23 1 0 0.979915 -1.243221 2.549275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409280 0.000000 3 O 2.241655 1.216712 0.000000 4 C 2.356188 1.497332 2.506977 0.000000 5 H 3.382811 2.268107 2.925958 1.090248 0.000000 6 C 2.356127 2.303757 3.504535 1.348701 2.216377 7 H 3.382609 3.379280 4.564859 2.216524 2.761202 8 C 1.409089 2.272707 3.403756 2.303684 3.379168 9 O 2.241679 3.403916 4.446518 3.504469 4.564692 10 C 4.023719 4.280179 4.874919 4.343876 4.930372 11 H 3.979635 4.553190 5.117805 4.858423 5.601190 12 C 4.596233 4.786485 5.578285 4.420918 4.904066 13 H 5.007383 5.416797 6.320705 4.992860 5.565073 14 C 5.282930 5.100155 5.853431 4.411962 4.566374 15 H 5.357776 5.165809 6.061430 4.202996 4.304725 16 H 6.359555 6.200075 6.902282 5.528542 5.624738 17 C 5.147384 4.598899 5.112398 3.995177 3.898537 18 H 4.818202 4.075680 4.642396 3.226682 2.932743 19 H 6.238046 5.600439 6.008973 4.963095 4.697306 20 C 4.651569 4.121998 4.369206 4.022953 4.084560 21 H 5.146933 4.394108 4.363649 4.410730 4.285320 22 C 4.104473 3.958982 4.240362 4.187947 4.573959 23 H 4.195581 4.109978 4.126078 4.690642 5.126451 6 7 8 9 10 6 C 0.000000 7 H 1.090228 0.000000 8 C 1.497283 2.267870 0.000000 9 O 2.506817 2.925377 1.216783 0.000000 10 C 4.124118 4.529459 3.892530 4.187091 0.000000 11 H 4.516309 4.982330 3.910938 3.939909 1.100525 12 C 3.977123 4.054321 4.073988 4.327842 1.342512 13 H 4.270187 4.157266 4.246063 4.217001 2.134993 14 C 4.181395 4.100562 4.758034 5.256076 2.483029 15 H 3.797265 3.449849 4.603029 5.094441 3.281038 16 H 5.284889 5.125203 5.827403 6.230942 3.120819 17 C 4.248380 4.414778 4.963355 5.737514 2.887675 18 H 3.625728 3.770029 4.603808 5.522064 3.536888 19 H 5.287623 5.375637 6.077171 6.852478 3.788838 20 C 4.478609 4.963123 4.846196 5.635673 2.425665 21 H 5.127788 5.690803 5.549806 6.441208 3.439433 22 C 4.425148 5.012127 4.368452 4.961513 1.449000 23 H 5.041998 5.770519 4.756162 5.310202 2.186444 11 12 13 14 15 11 H 0.000000 12 C 2.139329 0.000000 13 H 2.499697 1.100940 0.000000 14 C 3.493109 1.482648 2.195012 0.000000 15 H 4.197371 2.133003 2.461351 1.124289 0.000000 16 H 4.056838 2.115562 2.577836 1.126501 1.802600 17 C 3.984217 2.538194 3.516096 1.521224 2.164983 18 H 4.579168 3.164957 4.045542 2.171800 2.284682 19 H 4.880768 3.384472 4.293975 2.164054 2.757204 20 C 3.392308 2.818113 3.918674 2.537826 3.386219 21 H 4.313054 3.918516 5.019158 3.515333 4.296012 22 C 2.186626 2.425400 3.439257 2.886639 3.792159 23 H 2.465077 3.391971 4.312737 3.982828 4.884730 16 17 18 19 20 16 H 0.000000 17 C 2.170186 0.000000 18 H 2.995954 1.126517 0.000000 19 H 2.280906 1.124488 1.802895 0.000000 20 C 3.161242 1.482781 2.117462 2.131380 0.000000 21 H 4.040163 2.194957 2.580200 2.458673 1.100896 22 C 3.529648 2.483377 3.127042 3.276821 1.342439 23 H 4.569937 3.493299 4.064254 4.191773 2.139058 21 22 23 21 H 0.000000 22 C 2.134938 0.000000 23 H 2.499387 1.100466 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): 1.1094619 0.5501498 0.4767743 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 435.9416819500 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000400 0.000005 0.000199 Rot= 1.000000 -0.000030 -0.000001 0.000028 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) = -0.938517767622E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.25D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=2.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000157791 -0.000001662 -0.000045830 2 6 -0.000134461 0.000001108 -0.000048722 3 8 -0.000141818 0.000000529 -0.000046698 4 6 -0.000189200 0.000006284 -0.000081152 5 1 -0.000017476 0.000000903 -0.000007791 6 6 -0.000212467 0.000006182 -0.000090777 7 1 -0.000021540 -0.000000201 -0.000008550 8 6 -0.000168331 0.000000245 -0.000060805 9 8 -0.000221192 -0.000001559 -0.000073118 10 6 0.000112431 -0.000012902 0.000005338 11 1 0.000008142 -0.000012231 -0.000022608 12 6 0.000191284 -0.000007686 -0.000024548 13 1 0.000006239 -0.000014236 -0.000009283 14 6 0.000443095 -0.000044937 0.000143894 15 1 0.000108506 -0.000065331 0.000170309 16 1 -0.000143204 -0.000080393 0.000013402 17 6 0.000026565 0.000026371 -0.000138428 18 1 0.000063260 0.000079012 0.000162456 19 1 -0.000177618 0.000063793 -0.000024133 20 6 0.000273988 0.000005907 0.000046220 21 1 0.000032790 0.000014567 0.000011518 22 6 0.000273779 0.000021945 0.000125633 23 1 0.000045019 0.000014292 0.000003674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443095 RMS 0.000111688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 13 Maximum DWI gradient std dev = 0.194505750 at pt 184 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25896 NET REACTION COORDINATE UP TO THIS POINT = 17.09005 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.278494 0.002522 0.209462 2 6 0 -1.806526 -1.133952 -0.477386 3 8 0 -2.104283 -2.220705 -0.018389 4 6 0 -1.017826 -0.671943 -1.663353 5 1 0 -0.548632 -1.378033 -2.348874 6 6 0 -1.024871 0.676732 -1.668089 7 1 0 -0.565152 1.383107 -2.359679 8 6 0 -1.814722 1.138737 -0.482951 9 8 0 -2.116116 2.225784 -0.026828 10 6 0 1.412859 0.713587 1.672463 11 1 0 0.793887 1.212011 2.433737 12 6 0 2.079221 1.405195 0.734277 13 1 0 2.039610 2.504560 0.693123 14 6 0 2.947420 0.756956 -0.278008 15 1 0 2.760751 1.229713 -1.280645 16 1 0 4.016105 0.990477 -0.008941 17 6 0 2.780921 -0.749700 -0.404560 18 1 0 2.164247 -0.981365 -1.318409 19 1 0 3.790782 -1.213407 -0.575502 20 6 0 2.135512 -1.412247 0.754580 21 1 0 2.199382 -2.511080 0.770362 22 6 0 1.488174 -0.732992 1.714740 23 1 0 0.998211 -1.241992 2.558425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409287 0.000000 3 O 2.241652 1.216704 0.000000 4 C 2.356188 1.497336 2.506982 0.000000 5 H 3.382815 2.268114 2.925971 1.090251 0.000000 6 C 2.356125 2.303765 3.504537 1.348701 2.216378 7 H 3.382609 3.379294 4.564869 2.216532 2.761211 8 C 1.409079 2.272711 3.403750 2.303682 3.379169 9 O 2.241672 3.403921 4.446513 3.504464 4.564690 10 C 4.033866 4.289486 4.882554 4.353801 4.938975 11 H 3.981179 4.554155 5.118188 4.859807 5.602147 12 C 4.607885 4.797335 5.587071 4.433377 4.915057 13 H 5.013995 5.422327 6.325048 4.999106 5.570213 14 C 5.302544 5.120086 5.869716 4.436678 4.590103 15 H 5.396333 5.205013 6.096493 4.247400 4.346662 16 H 6.375401 6.215760 6.911651 5.553484 5.649952 17 C 5.151752 4.604087 5.116463 4.002635 3.906544 18 H 4.800040 4.061729 4.631022 3.215637 2.928979 19 H 6.239452 5.598731 6.006397 4.959770 4.690678 20 C 4.667138 4.139427 4.384854 4.042028 4.103319 21 H 5.165674 4.415955 4.384972 4.433489 4.308714 22 C 4.122455 3.977591 4.257085 4.206575 4.591037 23 H 4.219389 4.134534 4.150098 4.713043 5.147118 6 7 8 9 10 6 C 0.000000 7 H 1.090231 0.000000 8 C 1.497286 2.267873 0.000000 9 O 2.506814 2.925369 1.216782 0.000000 10 C 4.135598 4.540809 3.904336 4.198571 0.000000 11 H 4.518781 4.985288 3.913729 3.943378 1.100497 12 C 3.992168 4.070105 4.088451 4.342062 1.342591 13 H 4.278706 4.166778 4.254938 4.226832 2.135301 14 C 4.209258 4.130808 4.781815 5.278252 2.482155 15 H 3.845366 3.499925 4.645379 5.133035 3.286951 16 H 5.316263 5.164111 5.851941 6.255433 3.111378 17 C 4.256203 4.423524 4.969132 5.742574 2.885623 18 H 3.611376 3.758270 4.585305 5.502318 3.518915 19 H 5.287427 5.375810 6.079705 6.857151 3.797521 20 C 4.496796 4.980582 4.862443 5.649974 2.425676 21 H 5.148203 5.710035 5.568212 6.457315 3.439605 22 C 4.443675 5.029405 4.386608 4.977782 1.449154 23 H 5.063377 5.789905 4.778120 5.329919 2.186585 11 12 13 14 15 11 H 0.000000 12 C 2.139525 0.000000 13 H 2.500450 1.100848 0.000000 14 C 3.492612 1.482802 2.195753 0.000000 15 H 4.203035 2.134289 2.457852 1.124111 0.000000 16 H 4.049499 2.115628 2.586865 1.126507 1.802881 17 C 3.981525 2.536317 3.513496 1.521102 2.164720 18 H 4.557125 3.149035 4.026596 2.171994 2.290439 19 H 4.890762 3.391465 4.301080 2.163815 2.743543 20 C 3.392087 2.818077 3.918462 2.535916 3.393084 21 H 4.313194 3.918284 5.018779 3.512649 4.302941 22 C 2.186784 2.425383 3.439408 2.884508 3.800526 23 H 2.465650 3.391710 4.312832 3.980021 4.894317 16 17 18 19 20 16 H 0.000000 17 C 2.170348 0.000000 18 H 3.005370 1.126533 0.000000 19 H 2.286672 1.124306 1.803156 0.000000 20 C 3.145262 1.482944 2.117491 2.132738 0.000000 21 H 4.021031 2.195697 2.589252 2.455169 1.100801 22 C 3.511674 2.482520 3.117493 3.282988 1.342513 23 H 4.547853 3.492805 4.056774 4.197710 2.139229 21 22 23 21 H 0.000000 22 C 2.135244 0.000000 23 H 2.500114 1.100432 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): 1.1095971 0.5467632 0.4742922 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 435.6017308379 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000415 0.000004 0.000208 Rot= 1.000000 -0.000030 0.000000 0.000029 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) = -0.939180341544E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=9.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.22D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=2.07D-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 8 -0.000154260 -0.000001648 -0.000044956 2 6 -0.000126222 0.000001099 -0.000044512 3 8 -0.000133313 0.000000579 -0.000043056 4 6 -0.000172773 0.000006539 -0.000071707 5 1 -0.000015659 0.000000871 -0.000006815 6 6 -0.000195513 0.000006134 -0.000080861 7 1 -0.000019621 -0.000000092 -0.000007536 8 6 -0.000160604 0.000000337 -0.000056718 9 8 -0.000216171 -0.000001502 -0.000071044 10 6 0.000113090 -0.000011177 0.000007308 11 1 0.000009492 -0.000011644 -0.000020942 12 6 0.000190421 -0.000007888 -0.000018144 13 1 0.000007664 -0.000013056 -0.000007911 14 6 0.000408777 -0.000045897 0.000127421 15 1 0.000095588 -0.000065013 0.000161792 16 1 -0.000138252 -0.000072895 0.000005180 17 6 0.000036800 0.000027806 -0.000123938 18 1 0.000067723 0.000071506 0.000152732 19 1 -0.000165455 0.000063102 -0.000015603 20 6 0.000248266 0.000005635 0.000036576 21 1 0.000029314 0.000013372 0.000009608 22 6 0.000249913 0.000020327 0.000111101 23 1 0.000040795 0.000013504 0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408777 RMS 0.000104121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 15 Maximum DWI gradient std dev = 0.202946334 at pt 138 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25893 NET REACTION COORDINATE UP TO THIS POINT = 17.34899 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.284199 0.002434 0.207872 2 6 0 -1.812587 -1.133894 -0.479477 3 8 0 -2.109106 -2.220730 -0.019897 4 6 0 -1.025951 -0.671620 -1.666716 5 1 0 -0.557266 -1.377554 -2.352752 6 6 0 -1.034086 0.677046 -1.671872 7 1 0 -0.576060 1.383576 -2.364433 8 6 0 -1.822468 1.138791 -0.485653 9 8 0 -2.124040 2.225742 -0.029422 10 6 0 1.418797 0.713657 1.672639 11 1 0 0.794225 1.211681 2.429544 12 6 0 2.086861 1.405065 0.735403 13 1 0 2.043853 2.504061 0.690496 14 6 0 2.963282 0.755119 -0.268895 15 1 0 2.796848 1.235189 -1.271408 16 1 0 4.030229 0.974958 0.017904 17 6 0 2.781105 -0.748678 -0.405922 18 1 0 2.148039 -0.967062 -1.311773 19 1 0 3.783803 -1.219984 -0.595909 20 6 0 2.145960 -1.412250 0.758495 21 1 0 2.214388 -2.510675 0.776678 22 6 0 1.500079 -0.732613 1.719471 23 1 0 1.015961 -1.240720 2.567012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409293 0.000000 3 O 2.241650 1.216697 0.000000 4 C 2.356187 1.497341 2.506986 0.000000 5 H 3.382818 2.268118 2.925981 1.090254 0.000000 6 C 2.356124 2.303774 3.504539 1.348701 2.216379 7 H 3.382610 3.379307 4.564877 2.216539 2.761219 8 C 1.409071 2.272715 3.403744 2.303680 3.379170 9 O 2.241664 3.403925 4.446507 3.504460 4.564689 10 C 4.045190 4.299638 4.890951 4.364296 4.947905 11 H 3.984319 4.556270 5.119622 4.862017 5.603661 12 C 4.620803 4.809151 5.596695 4.446616 4.926568 13 H 5.022260 5.429151 6.330511 5.006506 5.576210 14 C 5.322584 5.140198 5.886153 4.461331 4.613568 15 H 5.433691 5.242766 6.130093 4.290220 4.387005 16 H 6.391705 6.231624 6.921364 5.578003 5.674454 17 C 5.157346 4.610402 5.121534 4.011137 3.915400 18 H 4.784765 4.050569 4.622111 3.207411 2.927596 19 H 6.241876 5.598263 6.004969 4.957929 4.685745 20 C 4.683036 4.156940 4.400581 4.060936 4.121710 21 H 5.184259 4.437339 4.405814 4.455569 4.331208 22 C 4.140771 3.996267 4.273886 4.225022 4.607777 23 H 4.242880 4.158508 4.173555 4.734737 5.166996 6 7 8 9 10 6 C 0.000000 7 H 1.090236 0.000000 8 C 1.497288 2.267878 0.000000 9 O 2.506811 2.925366 1.216780 0.000000 10 C 4.147737 4.552603 3.917238 4.211307 0.000000 11 H 4.522186 4.988932 3.918006 3.948558 1.100464 12 C 4.008153 4.086636 4.104233 4.357769 1.342671 13 H 4.288644 4.177562 4.265644 4.238759 2.135613 14 C 4.237144 4.160911 4.805995 5.301031 2.481271 15 H 3.892036 3.548694 4.686660 5.170964 3.292178 16 H 5.347090 5.201961 5.876604 6.280265 3.102580 17 C 4.265091 4.433152 4.976121 5.748859 2.883526 18 H 3.599817 3.748907 4.569684 5.485352 3.501903 19 H 5.288522 5.377230 6.083276 6.862692 3.805066 20 C 4.514923 4.997871 4.878948 5.664689 2.425677 21 H 5.168127 5.728732 5.586438 6.473438 3.439772 22 C 4.462100 5.046472 4.405002 4.994470 1.449310 23 H 5.084157 5.808667 4.799741 5.349527 2.186726 11 12 13 14 15 11 H 0.000000 12 C 2.139723 0.000000 13 H 2.501220 1.100754 0.000000 14 C 3.492109 1.482956 2.196493 0.000000 15 H 4.208099 2.135470 2.454813 1.123922 0.000000 16 H 4.042742 2.115769 2.595425 1.126481 1.803129 17 C 3.978764 2.534405 3.510839 1.520977 2.164497 18 H 4.536208 3.133952 4.008570 2.172124 2.296191 19 H 4.899380 3.397482 4.307061 2.163614 2.730980 20 C 3.391844 2.818030 3.918232 2.533976 3.398985 21 H 4.313323 3.918033 5.018375 3.509911 4.308760 22 C 2.186941 2.425360 3.439555 2.882345 3.807783 23 H 2.466239 3.391430 4.312918 3.977160 4.902566 16 17 18 19 20 16 H 0.000000 17 C 2.170452 0.000000 18 H 3.013656 1.126512 0.000000 19 H 2.292436 1.124111 1.803373 0.000000 20 C 3.130129 1.483106 2.117594 2.133988 0.000000 21 H 4.002831 2.196439 2.597840 2.452130 1.100704 22 C 3.494680 2.481649 3.108578 3.288451 1.342588 23 H 4.526919 3.492302 4.049872 4.203028 2.139405 21 22 23 21 H 0.000000 22 C 2.135556 0.000000 23 H 2.500861 1.100395 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): 1.1097807 0.5432584 0.4717088 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 435.2492064604 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000446 0.000004 0.000217 Rot= 1.000000 -0.000028 0.000000 0.000028 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) = -0.939778106981E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.20D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000150550 -0.000001566 -0.000043956 2 6 -0.000118439 0.000001082 -0.000040489 3 8 -0.000125497 0.000000721 -0.000039690 4 6 -0.000157256 0.000006712 -0.000062750 5 1 -0.000013981 0.000000845 -0.000005890 6 6 -0.000178835 0.000006018 -0.000071171 7 1 -0.000017765 -0.000000013 -0.000006528 8 6 -0.000152609 0.000000444 -0.000052504 9 8 -0.000210363 -0.000001474 -0.000068648 10 6 0.000118072 -0.000007739 0.000012696 11 1 0.000010751 -0.000009799 -0.000017197 12 6 0.000188110 -0.000007540 -0.000005517 13 1 0.000009467 -0.000010560 -0.000005583 14 6 0.000361613 -0.000043934 0.000109099 15 1 0.000078520 -0.000058611 0.000140377 16 1 -0.000119935 -0.000060603 -0.000000796 17 6 0.000054144 0.000026926 -0.000097579 18 1 0.000065355 0.000059182 0.000130718 19 1 -0.000138993 0.000056205 -0.000007712 20 6 0.000217140 0.000004801 0.000030525 21 1 0.000024776 0.000010685 0.000007634 22 6 0.000221593 0.000016816 0.000093783 23 1 0.000034681 0.000011403 0.000001176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361613 RMS 0.000094048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000148 at pt 15 Maximum DWI gradient std dev = 0.200809451 at pt 183 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 17.60783 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.290487 0.002337 0.206112 2 6 0 -1.819025 -1.133822 -0.481629 3 8 0 -2.114254 -2.220755 -0.021465 4 6 0 -1.034319 -0.671255 -1.670034 5 1 0 -0.566012 -1.377016 -2.356511 6 6 0 -1.043612 0.677402 -1.675618 7 1 0 -0.587187 1.384102 -2.369069 8 6 0 -1.830781 1.138857 -0.488478 9 8 0 -2.132745 2.225696 -0.032247 10 6 0 1.425802 0.713773 1.673291 11 1 0 0.796449 1.211490 2.426377 12 6 0 2.095685 1.404934 0.737070 13 1 0 2.050113 2.503604 0.689001 14 6 0 2.978964 0.753291 -0.260303 15 1 0 2.830123 1.239589 -1.262369 16 1 0 4.044125 0.960868 0.041655 17 6 0 2.782882 -0.747766 -0.406539 18 1 0 2.136090 -0.954270 -1.305381 19 1 0 3.779028 -1.225650 -0.612711 20 6 0 2.156264 -1.412278 0.762139 21 1 0 2.228331 -2.510346 0.782199 22 6 0 1.511814 -0.732240 1.723886 23 1 0 1.032572 -1.239492 2.574655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409298 0.000000 3 O 2.241648 1.216690 0.000000 4 C 2.356185 1.497344 2.506988 0.000000 5 H 3.382819 2.268119 2.925985 1.090257 0.000000 6 C 2.356123 2.303781 3.504541 1.348700 2.216382 7 H 3.382612 3.379319 4.564885 2.216544 2.761228 8 C 1.409064 2.272720 3.403740 2.303678 3.379171 9 O 2.241657 3.403928 4.446503 3.504456 4.564689 10 C 4.058270 4.311170 4.900576 4.375879 4.957622 11 H 3.990088 4.560449 5.122931 4.865904 5.606485 12 C 4.635483 4.822393 5.607547 4.461125 4.939040 13 H 5.032924 5.437966 6.337687 5.015824 5.583768 14 C 5.343088 5.160512 5.902784 4.485879 4.636717 15 H 5.468810 5.277994 6.161225 4.330292 4.424647 16 H 6.408833 6.248046 6.931979 5.602169 5.698268 17 C 5.164985 4.618682 5.128344 4.021604 3.925995 18 H 4.774337 4.043976 4.617125 3.203836 2.930007 19 H 6.246394 5.600341 6.005879 4.959193 4.684349 20 C 4.699351 4.174617 4.416446 4.079755 4.139807 21 H 5.202420 4.457934 4.425809 4.476672 4.352504 22 C 4.159415 4.014979 4.290722 4.243254 4.624147 23 H 4.265543 4.181346 4.195859 4.755241 5.185632 6 7 8 9 10 6 C 0.000000 7 H 1.090240 0.000000 8 C 1.497290 2.267883 0.000000 9 O 2.506809 2.925366 1.216778 0.000000 10 C 4.161071 4.565319 3.931828 4.225876 0.000000 11 H 4.527410 4.994051 3.924793 3.956467 1.100430 12 C 4.025612 4.104429 4.121881 4.375514 1.342742 13 H 4.300880 4.190517 4.279057 4.253673 2.135904 14 C 4.264973 4.190734 4.830566 5.324430 2.480455 15 H 3.936071 3.594952 4.725789 5.207271 3.296468 16 H 5.377216 5.238298 5.901461 6.305472 3.094981 17 C 4.275947 4.444520 4.985173 5.757166 2.881571 18 H 3.593040 3.743749 4.559011 5.473209 3.487027 19 H 5.292376 5.381398 6.089030 6.870066 3.811147 20 C 4.533060 5.015051 4.895801 5.679922 2.425668 21 H 5.187313 5.746683 5.604257 6.489408 3.439919 22 C 4.480393 5.063298 4.423630 5.011606 1.449452 23 H 5.103905 5.826429 4.820594 5.368678 2.186854 11 12 13 14 15 11 H 0.000000 12 C 2.139905 0.000000 13 H 2.501941 1.100665 0.000000 14 C 3.491643 1.483096 2.197166 0.000000 15 H 4.212300 2.136468 2.452345 1.123733 0.000000 16 H 4.036967 2.115943 2.602916 1.126426 1.803320 17 C 3.976180 2.532627 3.508357 1.520857 2.164315 18 H 4.517872 3.120750 3.992724 2.172185 2.301424 19 H 4.906270 3.402283 4.311722 2.163447 2.720273 20 C 3.391599 2.817975 3.918004 2.532176 3.403692 21 H 4.313429 3.917787 5.017982 3.507362 4.313285 22 C 2.187081 2.425330 3.439686 2.880337 3.813630 23 H 2.466790 3.391153 4.312986 3.974495 4.909154 16 17 18 19 20 16 H 0.000000 17 C 2.170494 0.000000 18 H 3.020407 1.126455 0.000000 19 H 2.297681 1.123916 1.803520 0.000000 20 C 3.116880 1.483251 2.117739 2.135042 0.000000 21 H 3.986833 2.197114 2.605354 2.449669 1.100613 22 C 3.479816 2.480840 3.100884 3.292933 1.342657 23 H 4.508561 3.491832 4.043981 4.207436 2.139568 21 22 23 21 H 0.000000 22 C 2.135846 0.000000 23 H 2.501561 1.100357 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): 1.1099737 0.5395633 0.4689688 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 434.8736666109 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000494 0.000003 0.000224 Rot= 1.000000 -0.000026 0.000001 0.000028 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) = -0.940306111995E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.18D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.19D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.03D-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 8 -0.000146417 -0.000001414 -0.000042540 2 6 -0.000111199 0.000001060 -0.000036621 3 8 -0.000118452 0.000000957 -0.000036503 4 6 -0.000143016 0.000006788 -0.000054474 5 1 -0.000012487 0.000000820 -0.000005049 6 6 -0.000162900 0.000005844 -0.000061942 7 1 -0.000016011 0.000000049 -0.000005576 8 6 -0.000144368 0.000000586 -0.000048088 9 8 -0.000203355 -0.000001480 -0.000065604 10 6 0.000124738 -0.000003004 0.000019307 11 1 0.000011384 -0.000006821 -0.000011876 12 6 0.000182597 -0.000006633 0.000010939 13 1 0.000011247 -0.000007005 -0.000002664 14 6 0.000306105 -0.000038645 0.000092192 15 1 0.000059625 -0.000045814 0.000107036 16 1 -0.000088571 -0.000044871 -0.000002637 17 6 0.000075127 0.000023584 -0.000061811 18 1 0.000054359 0.000043303 0.000097125 19 1 -0.000099474 0.000042644 -0.000002335 20 6 0.000183492 0.000003329 0.000029022 21 1 0.000019677 0.000006788 0.000005879 22 6 0.000190786 0.000011881 0.000074754 23 1 0.000027110 0.000008056 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306105 RMS 0.000082534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 15 Maximum DWI gradient std dev = 0.179764669 at pt 183 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 17.86653 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.297416 0.002233 0.204185 2 6 0 -1.825900 -1.133735 -0.483841 3 8 0 -2.119791 -2.220777 -0.023095 4 6 0 -1.042981 -0.670844 -1.673300 5 1 0 -0.574934 -1.376416 -2.360151 6 6 0 -1.053479 0.677802 -1.679307 7 1 0 -0.598548 1.384688 -2.373556 8 6 0 -1.839699 1.138935 -0.491412 9 8 0 -2.142272 2.225649 -0.035291 10 6 0 1.434046 0.713950 1.674564 11 1 0 0.801055 1.211530 2.424638 12 6 0 2.105839 1.404809 0.739408 13 1 0 2.058775 2.503239 0.689041 14 6 0 2.994231 0.751604 -0.252551 15 1 0 2.859271 1.242765 -1.254023 16 1 0 4.057827 0.949177 0.061151 17 6 0 2.786885 -0.747096 -0.406163 18 1 0 2.129915 -0.943951 -1.299669 19 1 0 3.777681 -1.230256 -0.624524 20 6 0 2.166294 -1.412344 0.765453 21 1 0 2.240710 -2.510157 0.786729 22 6 0 1.523096 -0.731897 1.727826 23 1 0 1.047281 -1.238417 2.580907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409302 0.000000 3 O 2.241647 1.216684 0.000000 4 C 2.356182 1.497345 2.506988 0.000000 5 H 3.382815 2.268116 2.925980 1.090259 0.000000 6 C 2.356123 2.303787 3.504542 1.348699 2.216386 7 H 3.382615 3.379329 4.564890 2.216549 2.761238 8 C 1.409060 2.272724 3.403739 2.303675 3.379173 9 O 2.241650 3.403930 4.446499 3.504452 4.564690 10 C 4.073372 4.324338 4.911662 4.388794 4.968356 11 H 3.999166 4.567320 5.128691 4.872052 5.611151 12 C 4.652132 4.837263 5.619807 4.477115 4.952679 13 H 5.046435 5.449214 6.346958 5.027558 5.593364 14 C 5.363925 5.180894 5.919537 4.510096 4.659333 15 H 5.500610 5.309591 6.188890 4.366378 4.458407 16 H 6.426995 6.265284 6.943966 5.625924 5.721325 17 C 5.175339 4.629612 5.137503 4.034764 3.939028 18 H 4.770546 4.043522 4.617351 3.206471 2.937322 19 H 6.254006 5.606178 6.010243 4.965043 4.688179 20 C 4.716011 4.192371 4.432369 4.098388 4.157526 21 H 5.219775 4.477299 4.444494 4.496381 4.372193 22 C 4.178126 4.033451 4.307333 4.261002 4.639903 23 H 4.286609 4.202239 4.216184 4.773847 5.202373 6 7 8 9 10 6 C 0.000000 7 H 1.090244 0.000000 8 C 1.497291 2.267888 0.000000 9 O 2.506808 2.925369 1.216775 0.000000 10 C 4.175828 4.579149 3.948351 4.242510 0.000000 11 H 4.535033 5.001153 3.934743 3.967728 1.100398 12 C 4.044751 4.123670 4.141603 4.395496 1.342799 13 H 4.315948 4.206188 4.295683 4.272061 2.136141 14 C 4.292438 4.219895 4.855302 5.348240 2.479792 15 H 3.976136 3.637307 4.761583 5.240878 3.299627 16 H 5.406318 5.272503 5.926394 6.330869 3.089120 17 C 4.289478 4.458284 4.996966 5.768132 2.879974 18 H 3.592799 3.744370 4.555166 5.467779 3.475476 19 H 5.300316 5.389659 6.098012 6.880139 3.815543 20 C 4.551098 5.032009 4.912914 5.695606 2.425654 21 H 5.205391 5.763558 5.621322 6.504930 3.440033 22 C 4.498282 5.079630 4.442232 5.028975 1.449565 23 H 5.121963 5.842614 4.840001 5.386789 2.186957 11 12 13 14 15 11 H 0.000000 12 C 2.140050 0.000000 13 H 2.502532 1.100591 0.000000 14 C 3.491260 1.483206 2.197703 0.000000 15 H 4.215421 2.137215 2.450528 1.123565 0.000000 16 H 4.032551 2.116103 2.608748 1.126357 1.803444 17 C 3.974062 2.531177 3.506322 1.520754 2.164175 18 H 4.503603 3.110482 3.980346 2.172190 2.305596 19 H 4.911213 3.405722 4.314983 2.163315 2.712117 20 C 3.391385 2.817922 3.917804 2.530708 3.407066 21 H 4.313503 3.917575 5.017648 3.505280 4.316446 22 C 2.187190 2.425299 3.439787 2.878699 3.817863 23 H 2.467243 3.390915 4.313035 3.972315 4.913884 16 17 18 19 20 16 H 0.000000 17 C 2.170488 0.000000 18 H 3.025328 1.126373 0.000000 19 H 2.301860 1.123745 1.803586 0.000000 20 C 3.106560 1.483364 2.117887 2.135827 0.000000 21 H 3.974339 2.197653 2.611194 2.447868 1.100538 22 C 3.468238 2.480182 3.094984 3.296220 1.342712 23 H 4.494233 3.491447 4.039515 4.210694 2.139700 21 22 23 21 H 0.000000 22 C 2.136081 0.000000 23 H 2.502134 1.100322 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): 1.1101414 0.5356603 0.4660559 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 434.4702118904 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000551 0.000002 0.000226 Rot= 1.000000 -0.000022 0.000001 0.000026 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) = -0.940770347547E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.16D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.22D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.03D-09 Max=1.99D-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 8 -0.000141707 -0.000001219 -0.000040482 2 6 -0.000104652 0.000001040 -0.000032942 3 8 -0.000112343 0.000001249 -0.000033433 4 6 -0.000130501 0.000006748 -0.000047146 5 1 -0.000011225 0.000000792 -0.000004328 6 6 -0.000148384 0.000005635 -0.000053557 7 1 -0.000014417 0.000000112 -0.000004740 8 6 -0.000136051 0.000000796 -0.000043535 9 8 -0.000194929 -0.000001517 -0.000061691 10 6 0.000129516 0.000001607 0.000024421 11 1 0.000011208 -0.000003500 -0.000006319 12 6 0.000173632 -0.000005384 0.000026838 13 1 0.000012598 -0.000003407 0.000000176 14 6 0.000250969 -0.000030618 0.000079371 15 1 0.000042200 -0.000029324 0.000068599 16 1 -0.000050761 -0.000028694 -0.000000341 17 6 0.000095276 0.000018012 -0.000023285 18 1 0.000037261 0.000026872 0.000058622 19 1 -0.000054795 0.000025235 -0.000000077 20 6 0.000152232 0.000001419 0.000030694 21 1 0.000014853 0.000002848 0.000004500 22 6 0.000160698 0.000006990 0.000056147 23 1 0.000019322 0.000004309 0.000002508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250969 RMS 0.000071911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 15 Maximum DWI gradient std dev = 0.133335694 at pt 274 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25857 NET REACTION COORDINATE UP TO THIS POINT = 18.12510 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.304887 0.002130 0.202149 2 6 0 -1.833147 -1.133630 -0.486070 3 8 0 -2.125683 -2.220791 -0.024757 4 6 0 -1.051856 -0.670395 -1.676465 5 1 0 -0.583975 -1.375770 -2.363635 6 6 0 -1.063558 0.678237 -1.682869 7 1 0 -0.609991 1.385320 -2.377816 8 6 0 -1.849081 1.139028 -0.494379 9 8 0 -2.152442 2.225603 -0.038461 10 6 0 1.443331 0.714184 1.676388 11 1 0 0.807904 1.211833 2.424317 12 6 0 2.117122 1.404692 0.742358 13 1 0 2.069670 2.502991 0.690655 14 6 0 3.008884 0.750166 -0.245812 15 1 0 2.883724 1.244751 -1.246734 16 1 0 4.071316 0.940443 0.076028 17 6 0 2.793363 -0.746752 -0.404719 18 1 0 2.130090 -0.936638 -1.294969 19 1 0 3.780387 -1.233797 -0.630770 20 6 0 2.175925 -1.412453 0.768401 21 1 0 2.251287 -2.510140 0.790231 22 6 0 1.533605 -0.731609 1.731131 23 1 0 1.059503 -1.237571 2.585463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409303 0.000000 3 O 2.241647 1.216679 0.000000 4 C 2.356176 1.497345 2.506985 0.000000 5 H 3.382809 2.268108 2.925966 1.090261 0.000000 6 C 2.356122 2.303792 3.504542 1.348698 2.216390 7 H 3.382618 3.379337 4.564893 2.216552 2.761249 8 C 1.409059 2.272729 3.403739 2.303672 3.379174 9 O 2.241643 3.403931 4.446496 3.504447 4.564691 10 C 4.090176 4.338887 4.924006 4.402799 4.979926 11 H 4.011344 4.576756 5.136809 4.880359 5.617606 12 C 4.670457 4.853528 5.633293 4.494342 4.967302 13 H 5.062578 5.462753 6.358217 5.041583 5.604935 14 C 5.384829 5.201121 5.936264 4.533693 4.681176 15 H 5.528567 5.337057 6.212679 4.397868 4.487709 16 H 6.446107 6.283343 6.957468 5.649152 5.743564 17 C 5.188571 4.643370 5.149192 4.050788 3.954672 18 H 4.774062 4.049737 4.623213 3.215775 2.949752 19 H 6.265128 5.616292 6.018561 4.976090 4.697940 20 C 4.732797 4.209999 4.448185 4.116624 4.174691 21 H 5.236035 4.495144 4.461591 4.514422 4.390032 22 C 4.196448 4.051248 4.323331 4.277858 4.654696 23 H 4.305365 4.220490 4.233837 4.789943 5.216674 6 7 8 9 10 6 C 0.000000 7 H 1.090248 0.000000 8 C 1.497292 2.267893 0.000000 9 O 2.506808 2.925373 1.216772 0.000000 10 C 4.191705 4.593814 3.966447 4.260830 0.000000 11 H 4.544894 5.010090 3.947614 3.982041 1.100372 12 C 4.065241 4.144033 4.163035 4.417324 1.342836 13 H 4.333642 4.224368 4.315242 4.293575 2.136305 14 C 4.319153 4.247955 4.879838 5.372075 2.479336 15 H 4.011506 3.674936 4.793398 5.271144 3.301648 16 H 5.434095 5.304140 5.951126 6.356092 3.085231 17 C 4.305822 4.474558 5.011636 5.781871 2.878877 18 H 3.599677 3.751279 4.558853 5.469795 3.467826 19 H 5.312870 5.402534 6.110631 6.893239 3.818304 20 C 4.568802 5.048519 4.930045 5.711500 2.425639 21 H 5.222084 5.779104 5.637346 6.519725 3.440106 22 C 4.515342 5.095080 4.460352 5.046137 1.449643 23 H 5.137739 5.856698 4.857315 5.403253 2.187027 11 12 13 14 15 11 H 0.000000 12 C 2.140147 0.000000 13 H 2.502943 1.100539 0.000000 14 C 3.490993 1.483281 2.198065 0.000000 15 H 4.217431 2.137697 2.449352 1.123443 0.000000 16 H 4.029636 2.116222 2.612644 1.126299 1.803518 17 C 3.972599 2.530178 3.504912 1.520679 2.164080 18 H 4.494128 3.103658 3.972078 2.172168 2.308409 19 H 4.914297 3.407867 4.316978 2.163220 2.706773 20 C 3.391226 2.817879 3.917657 2.529697 3.409176 21 H 4.313545 3.917422 5.017407 3.503845 4.318380 22 C 2.187262 2.425272 3.439854 2.877569 3.820537 23 H 2.467560 3.390744 4.313066 3.970806 4.916853 16 17 18 19 20 16 H 0.000000 17 C 2.170463 0.000000 18 H 3.028436 1.126292 0.000000 19 H 2.304674 1.123623 1.803592 0.000000 20 C 3.099678 1.483441 2.118016 2.136327 0.000000 21 H 3.965994 2.198019 2.615082 2.446720 1.100487 22 C 3.460506 2.479733 3.091134 3.298302 1.342748 23 H 4.484643 3.491183 4.036640 4.212764 2.139789 21 22 23 21 H 0.000000 22 C 2.136242 0.000000 23 H 2.502526 1.100297 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): 1.1102734 0.5316076 0.4630101 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 434.0431867584 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000606 0.000000 0.000221 Rot= 1.000000 -0.000017 0.000002 0.000023 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) = -0.941185096012E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.14D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.24D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.03D-09 Max=1.95D-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 8 -0.000136444 -0.000000998 -0.000037768 2 6 -0.000098929 0.000001028 -0.000029523 3 8 -0.000107264 0.000001512 -0.000030498 4 6 -0.000120027 0.000006564 -0.000040973 5 1 -0.000010227 0.000000754 -0.000003748 6 6 -0.000135873 0.000005427 -0.000046331 7 1 -0.000013038 0.000000180 -0.000004064 8 6 -0.000127934 0.000001045 -0.000039022 9 8 -0.000185265 -0.000001535 -0.000056971 10 6 0.000129557 0.000004345 0.000026217 11 1 0.000010615 -0.000001026 -0.000002243 12 6 0.000163097 -0.000004251 0.000037481 13 1 0.000013326 -0.000001109 0.000002261 14 6 0.000206483 -0.000021889 0.000070306 15 1 0.000029194 -0.000014936 0.000036842 16 1 -0.000018973 -0.000015860 0.000003194 17 6 0.000111629 0.000011089 0.000008468 18 1 0.000021931 0.000013841 0.000027257 19 1 -0.000018557 0.000010281 0.000000763 20 6 0.000128242 -0.000000327 0.000031648 21 1 0.000011138 0.000000409 0.000003408 22 6 0.000134332 0.000003862 0.000040284 23 1 0.000012986 0.000001594 0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206483 RMS 0.000064220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 6 Maximum DWI gradient std dev = 0.074650582 at pt 273 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25860 NET REACTION COORDINATE UP TO THIS POINT = 18.38370 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.312715 0.002034 0.200089 2 6 0 -1.840639 -1.133509 -0.488257 3 8 0 -2.131847 -2.220794 -0.026406 4 6 0 -1.060823 -0.669923 -1.679480 5 1 0 -0.593050 -1.375098 -2.366931 6 6 0 -1.073679 0.678695 -1.686239 7 1 0 -0.621340 1.385979 -2.381787 8 6 0 -1.858702 1.139135 -0.497282 9 8 0 -2.162957 2.225564 -0.041623 10 6 0 1.453170 0.714453 1.678478 11 1 0 0.816227 1.212344 2.424927 12 6 0 2.129102 1.404577 0.745684 13 1 0 2.082138 2.502842 0.693458 14 6 0 3.022943 0.748999 -0.239969 15 1 0 2.904155 1.245783 -1.240502 16 1 0 4.084594 0.934474 0.087086 17 6 0 2.802072 -0.746722 -0.402342 18 1 0 2.135907 -0.932100 -1.291304 19 1 0 3.786851 -1.236444 -0.632053 20 6 0 2.185162 -1.412599 0.771010 21 1 0 2.260313 -2.510271 0.792888 22 6 0 1.543181 -0.731381 1.733730 23 1 0 1.069193 -1.236956 2.588335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409303 0.000000 3 O 2.241647 1.216675 0.000000 4 C 2.356170 1.497343 2.506980 0.000000 5 H 3.382799 2.268096 2.925945 1.090262 0.000000 6 C 2.356122 2.303795 3.504540 1.348696 2.216396 7 H 3.382622 3.379343 4.564895 2.216554 2.761262 8 C 1.409060 2.272733 3.403741 2.303669 3.379175 9 O 2.241636 3.403930 4.446493 3.504442 4.564693 10 C 4.107927 4.354180 4.937069 4.417300 4.991851 11 H 4.025548 4.587876 5.146515 4.890031 5.625195 12 C 4.689834 4.870660 5.647577 4.512272 4.982477 13 H 5.080569 5.477926 6.370919 5.057220 5.617920 14 C 5.405631 5.221102 5.952910 4.556607 4.702250 15 H 5.553192 5.360967 6.233177 4.425345 4.513125 16 H 6.465893 6.302060 6.972283 5.671875 5.765126 17 C 5.204287 4.659586 5.163116 4.069267 3.972571 18 H 4.784046 4.061818 4.634050 3.230867 2.966552 19 H 6.279410 5.630268 6.030484 4.991793 4.713020 20 C 4.749530 4.227377 4.463812 4.134354 4.191246 21 H 5.251254 4.511608 4.477288 4.530941 4.406217 22 C 4.214011 4.068067 4.338463 4.293555 4.668327 23 H 4.321588 4.235946 4.248701 4.803409 5.228460 6 7 8 9 10 6 C 0.000000 7 H 1.090251 0.000000 8 C 1.497292 2.267897 0.000000 9 O 2.506809 2.925380 1.216768 0.000000 10 C 4.208036 4.608719 3.985322 4.280021 0.000000 11 H 4.556118 5.020085 3.962312 3.998253 1.100353 12 C 4.086436 4.164896 4.185452 4.440231 1.342855 13 H 4.353119 4.244208 4.336794 4.317182 2.136399 14 C 4.344990 4.274801 4.903965 5.395659 2.479077 15 H 4.042701 3.708275 4.821676 5.298387 3.302744 16 H 5.460575 5.333386 5.975462 6.380860 3.083072 17 C 4.324540 4.492924 5.028746 5.797940 2.878260 18 H 3.612766 3.763650 4.569178 5.478392 3.463650 19 H 5.329523 5.419486 6.126485 6.909003 3.819767 20 C 4.586025 5.064447 4.946994 5.727368 2.425626 21 H 5.237468 5.793380 5.652343 6.533747 3.440144 22 C 4.531275 5.109388 4.477617 5.062693 1.449686 23 H 5.151078 5.868543 4.872311 5.417797 2.187070 11 12 13 14 15 11 H 0.000000 12 C 2.140199 0.000000 13 H 2.503178 1.100508 0.000000 14 C 3.490839 1.483323 2.198264 0.000000 15 H 4.218522 2.137956 2.448695 1.123374 0.000000 16 H 4.028019 2.116293 2.614822 1.126264 1.803563 17 C 3.971771 2.529612 3.504104 1.520635 2.164026 18 H 4.488938 3.099908 3.967492 2.172149 2.309970 19 H 4.915923 3.409001 4.318019 2.163163 2.703852 20 C 3.391128 2.817848 3.917563 2.529123 3.410297 21 H 4.313559 3.917330 5.017263 3.503033 4.319392 22 C 2.187300 2.425253 3.439889 2.876927 3.821973 23 H 2.467745 3.390644 4.313085 3.969944 4.918442 16 17 18 19 20 16 H 0.000000 17 C 2.170443 0.000000 18 H 3.030089 1.126229 0.000000 19 H 2.306230 1.123559 1.803567 0.000000 20 C 3.095859 1.483484 2.118122 2.136592 0.000000 21 H 3.961367 2.198223 2.617242 2.446101 1.100459 22 C 3.456195 2.479484 3.089084 3.299405 1.342768 23 H 4.479285 3.491038 4.035147 4.213854 2.139838 21 22 23 21 H 0.000000 22 C 2.136331 0.000000 23 H 2.502743 1.100282 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): 1.1103921 0.5274966 0.4598976 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 433.6028210318 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ENDO_TS_QST2_AM1_IRC.chk" B after Tr= 0.000648 -0.000002 0.000211 Rot= 1.000000 -0.000012 0.000005 0.000020 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) = -0.941564978866E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.44D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.12D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.26D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.03D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000130793 -0.000000781 -0.000034601 2 6 -0.000094012 0.000001035 -0.000026456 3 8 -0.000103159 0.000001686 -0.000027716 4 6 -0.000111578 0.000006237 -0.000035957 5 1 -0.000009469 0.000000708 -0.000003298 6 6 -0.000125493 0.000005206 -0.000040354 7 1 -0.000011893 0.000000238 -0.000003532 8 6 -0.000120227 0.000001270 -0.000034760 9 8 -0.000174867 -0.000001475 -0.000051724 10 6 0.000124487 0.000004960 0.000024418 11 1 0.000009957 0.000000147 -0.000000320 12 6 0.000152829 -0.000003626 0.000041518 13 1 0.000013445 -0.000000401 0.000003362 14 6 0.000177207 -0.000014838 0.000063257 15 1 0.000021331 -0.000006425 0.000018322 16 1 -0.000000652 -0.000008056 0.000005263 17 6 0.000123588 0.000004336 0.000028297 18 1 0.000014127 0.000006060 0.000010051 19 1 0.000001539 0.000001997 0.000002076 20 6 0.000112869 -0.000001320 0.000029525 21 1 0.000008817 -0.000000207 0.000002486 22 6 0.000113030 0.000002685 0.000027982 23 1 0.000008917 0.000000563 0.000002162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177207 RMS 0.000059156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 6 Maximum DWI gradient std dev = 0.031596300 at pt 272 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25874 NET REACTION COORDINATE UP TO THIS POINT = 18.64244 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001415 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051501 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04266 -18.64244 2 -0.04262 -18.38370 3 -0.04258 -18.12510 4 -0.04253 -17.86653 5 -0.04248 -17.60783 6 -0.04242 -17.34899 7 -0.04235 -17.09005 8 -0.04228 -16.83109 9 -0.04220 -16.57214 10 -0.04213 -16.31322 11 -0.04205 -16.05433 12 -0.04197 -15.79547 13 -0.04188 -15.53662 14 -0.04180 -15.27776 15 -0.04171 -15.01888 16 -0.04162 -14.75998 17 -0.04152 -14.50106 18 -0.04142 -14.24213 19 -0.04131 -13.98318 20 -0.04120 -13.72423 21 -0.04107 -13.46527 22 -0.04094 -13.20631 23 -0.04080 -12.94734 24 -0.04066 -12.68837 25 -0.04050 -12.42940 26 -0.04033 -12.17043 27 -0.04015 -11.91146 28 -0.03996 -11.65249 29 -0.03976 -11.39352 30 -0.03955 -11.13455 31 -0.03933 -10.87557 32 -0.03909 -10.61660 33 -0.03884 -10.35763 34 -0.03857 -10.09866 35 -0.03829 -9.83969 36 -0.03800 -9.58072 37 -0.03769 -9.32175 38 -0.03737 -9.06278 39 -0.03704 -8.80381 40 -0.03668 -8.54484 41 -0.03631 -8.28587 42 -0.03593 -8.02691 43 -0.03553 -7.76794 44 -0.03511 -7.50898 45 -0.03467 -7.25002 46 -0.03421 -6.99106 47 -0.03373 -6.73211 48 -0.03322 -6.47315 49 -0.03270 -6.21420 50 -0.03214 -5.95525 51 -0.03156 -5.69630 52 -0.03095 -5.43735 53 -0.03030 -5.17840 54 -0.02961 -4.91946 55 -0.02888 -4.66051 56 -0.02810 -4.40157 57 -0.02726 -4.14262 58 -0.02635 -3.88368 59 -0.02536 -3.62473 60 -0.02428 -3.36579 61 -0.02309 -3.10685 62 -0.02177 -2.84790 63 -0.02030 -2.58895 64 -0.01867 -2.33001 65 -0.01685 -2.07107 66 -0.01483 -1.81215 67 -0.01260 -1.55325 68 -0.01018 -1.29437 69 -0.00762 -1.03551 70 -0.00501 -0.77665 71 -0.00259 -0.51779 72 -0.00075 -0.25894 73 0.00000 0.00000 74 -0.00087 0.25898 75 -0.00358 0.51790 76 -0.00796 0.77683 77 -0.01364 1.03575 78 -0.02031 1.29467 79 -0.02772 1.55360 80 -0.03572 1.81254 81 -0.04416 2.07148 82 -0.05290 2.33043 83 -0.06179 2.58938 84 -0.07062 2.84833 85 -0.07912 3.10728 86 -0.08700 3.36622 87 -0.09389 3.62512 88 -0.09943 3.88388 89 -0.10333 4.14208 90 -0.10560 4.39807 91 -0.10671 4.65052 92 -0.10732 4.90432 93 -0.10774 5.16144 94 -0.10807 5.41980 95 -0.10832 5.67866 96 -0.10850 5.93760 97 -0.10862 6.19648 98 -0.10867 6.45441 -------------------------------------------------------------------------- Total number of points: 97 Total number of gradient calculations: 98 Total number of Hessian calculations: 98 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.312715 0.002034 0.200089 2 6 0 -1.840639 -1.133509 -0.488257 3 8 0 -2.131847 -2.220794 -0.026406 4 6 0 -1.060823 -0.669923 -1.679480 5 1 0 -0.593050 -1.375098 -2.366931 6 6 0 -1.073679 0.678695 -1.686239 7 1 0 -0.621340 1.385979 -2.381787 8 6 0 -1.858702 1.139135 -0.497282 9 8 0 -2.162957 2.225564 -0.041623 10 6 0 1.453170 0.714453 1.678478 11 1 0 0.816227 1.212344 2.424927 12 6 0 2.129102 1.404577 0.745684 13 1 0 2.082138 2.502842 0.693458 14 6 0 3.022943 0.748999 -0.239969 15 1 0 2.904155 1.245783 -1.240502 16 1 0 4.084594 0.934474 0.087086 17 6 0 2.802072 -0.746722 -0.402342 18 1 0 2.135907 -0.932100 -1.291304 19 1 0 3.786851 -1.236444 -0.632053 20 6 0 2.185162 -1.412599 0.771010 21 1 0 2.260313 -2.510271 0.792888 22 6 0 1.543181 -0.731381 1.733730 23 1 0 1.069193 -1.236956 2.588335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409303 0.000000 3 O 2.241647 1.216675 0.000000 4 C 2.356170 1.497343 2.506980 0.000000 5 H 3.382799 2.268096 2.925945 1.090262 0.000000 6 C 2.356122 2.303795 3.504540 1.348696 2.216396 7 H 3.382622 3.379343 4.564895 2.216554 2.761262 8 C 1.409060 2.272733 3.403741 2.303669 3.379175 9 O 2.241636 3.403930 4.446493 3.504442 4.564693 10 C 4.107927 4.354180 4.937069 4.417300 4.991851 11 H 4.025548 4.587876 5.146515 4.890031 5.625195 12 C 4.689834 4.870660 5.647577 4.512272 4.982477 13 H 5.080569 5.477926 6.370919 5.057220 5.617920 14 C 5.405631 5.221102 5.952910 4.556607 4.702250 15 H 5.553192 5.360967 6.233177 4.425345 4.513125 16 H 6.465893 6.302060 6.972283 5.671875 5.765126 17 C 5.204287 4.659586 5.163116 4.069267 3.972571 18 H 4.784046 4.061818 4.634050 3.230867 2.966552 19 H 6.279410 5.630268 6.030484 4.991793 4.713020 20 C 4.749530 4.227377 4.463812 4.134354 4.191246 21 H 5.251254 4.511608 4.477288 4.530941 4.406217 22 C 4.214011 4.068067 4.338463 4.293555 4.668327 23 H 4.321588 4.235946 4.248701 4.803409 5.228460 6 7 8 9 10 6 C 0.000000 7 H 1.090251 0.000000 8 C 1.497292 2.267897 0.000000 9 O 2.506809 2.925380 1.216768 0.000000 10 C 4.208036 4.608719 3.985322 4.280021 0.000000 11 H 4.556118 5.020085 3.962312 3.998253 1.100353 12 C 4.086436 4.164896 4.185452 4.440231 1.342855 13 H 4.353119 4.244208 4.336794 4.317182 2.136399 14 C 4.344990 4.274801 4.903965 5.395659 2.479077 15 H 4.042701 3.708275 4.821676 5.298387 3.302744 16 H 5.460575 5.333386 5.975462 6.380860 3.083072 17 C 4.324540 4.492924 5.028746 5.797940 2.878260 18 H 3.612766 3.763650 4.569178 5.478392 3.463650 19 H 5.329523 5.419486 6.126485 6.909003 3.819767 20 C 4.586025 5.064447 4.946994 5.727368 2.425626 21 H 5.237468 5.793380 5.652343 6.533747 3.440144 22 C 4.531275 5.109388 4.477617 5.062693 1.449686 23 H 5.151078 5.868543 4.872311 5.417797 2.187070 11 12 13 14 15 11 H 0.000000 12 C 2.140199 0.000000 13 H 2.503178 1.100508 0.000000 14 C 3.490839 1.483323 2.198264 0.000000 15 H 4.218522 2.137956 2.448695 1.123374 0.000000 16 H 4.028019 2.116293 2.614822 1.126264 1.803563 17 C 3.971771 2.529612 3.504104 1.520635 2.164026 18 H 4.488938 3.099908 3.967492 2.172149 2.309970 19 H 4.915923 3.409001 4.318019 2.163163 2.703852 20 C 3.391128 2.817848 3.917563 2.529123 3.410297 21 H 4.313559 3.917330 5.017263 3.503033 4.319392 22 C 2.187300 2.425253 3.439889 2.876927 3.821973 23 H 2.467745 3.390644 4.313085 3.969944 4.918442 16 17 18 19 20 16 H 0.000000 17 C 2.170443 0.000000 18 H 3.030089 1.126229 0.000000 19 H 2.306230 1.123559 1.803567 0.000000 20 C 3.095859 1.483484 2.118122 2.136592 0.000000 21 H 3.961367 2.198223 2.617242 2.446101 1.100459 22 C 3.456195 2.479484 3.089084 3.299405 1.342768 23 H 4.479285 3.491038 4.035147 4.213854 2.139838 21 22 23 21 H 0.000000 22 C 2.136331 0.000000 23 H 2.502743 1.100282 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): 1.1103921 0.5274966 0.4598976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55743 -1.46040 -1.42795 -1.39066 -1.27751 Alpha occ. eigenvalues -- -1.16494 -1.16427 -0.98711 -0.88523 -0.84719 Alpha occ. eigenvalues -- -0.83781 -0.83660 -0.69085 -0.65209 -0.65035 Alpha occ. eigenvalues -- -0.64437 -0.62498 -0.60946 -0.57532 -0.57009 Alpha occ. eigenvalues -- -0.56558 -0.56032 -0.55636 -0.51961 -0.49837 Alpha occ. eigenvalues -- -0.47324 -0.47027 -0.44840 -0.43974 -0.43772 Alpha occ. eigenvalues -- -0.43739 -0.42620 -0.42362 -0.32947 Alpha virt. eigenvalues -- -0.05523 0.00940 0.03882 0.03918 0.04836 Alpha virt. eigenvalues -- 0.06695 0.07570 0.08522 0.12310 0.12906 Alpha virt. eigenvalues -- 0.13250 0.13584 0.13702 0.13891 0.15074 Alpha virt. eigenvalues -- 0.15496 0.15668 0.16560 0.16855 0.17223 Alpha virt. eigenvalues -- 0.18063 0.18519 0.18583 0.20715 0.20815 Alpha virt. eigenvalues -- 0.21165 0.21413 0.21941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.251892 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.684003 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.227550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.811063 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150506 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810818 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.684158 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.228453 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140574 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864096 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163370 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.873494 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.130988 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.918437 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.907355 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.127115 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.925439 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.910356 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163742 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873167 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.137150 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.864712 Mulliken charges: 1 1 O -0.251892 2 C 0.315997 3 O -0.227550 4 C -0.151562 5 H 0.188937 6 C -0.150506 7 H 0.189182 8 C 0.315842 9 O -0.228453 10 C -0.140574 11 H 0.135904 12 C -0.163370 13 H 0.126506 14 C -0.130988 15 H 0.081563 16 H 0.092645 17 C -0.127115 18 H 0.074561 19 H 0.089644 20 C -0.163742 21 H 0.126833 22 C -0.137150 23 H 0.135288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.251892 2 C 0.315997 3 O -0.227550 4 C 0.037375 6 C 0.038676 8 C 0.315842 9 O -0.228453 10 C -0.004669 12 C -0.036864 14 C 0.043220 17 C 0.037090 20 C -0.036908 22 C -0.001862 APT charges: 1 1 O -0.251892 2 C 0.315997 3 O -0.227550 4 C -0.151562 5 H 0.188937 6 C -0.150506 7 H 0.189182 8 C 0.315842 9 O -0.228453 10 C -0.140574 11 H 0.135904 12 C -0.163370 13 H 0.126506 14 C -0.130988 15 H 0.081563 16 H 0.092645 17 C -0.127115 18 H 0.074561 19 H 0.089644 20 C -0.163742 21 H 0.126833 22 C -0.137150 23 H 0.135288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.251892 2 C 0.315997 3 O -0.227550 4 C 0.037375 6 C 0.038676 8 C 0.315842 9 O -0.228453 10 C -0.004669 12 C -0.036864 14 C 0.043220 17 C 0.037090 20 C -0.036908 22 C -0.001862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7940 Y= 0.0110 Z= -3.9130 Tot= 4.8081 N-N= 4.336028210318D+02 E-N=-7.700743196774D+02 KE=-4.643783828511D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.309 -0.769 113.328 -25.431 -0.500 59.434 This type of calculation cannot be archived. OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 6 minutes 20.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 14:53:52 2016.