Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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 11-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=19,calcall) am1 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=19,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=19,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=19,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1342 1.37052 1.35548 C 0.66347 2.30654 0.69839 H -0.03069 1.21159 2.44129 H 1.39094 2.91499 1.25467 C 0.66347 2.30654 -0.69839 C -0.1342 1.37052 -1.35548 H 1.39094 2.91499 -1.25467 H -0.03069 1.21159 -2.44129 C -1.43892 0.96584 0.76104 H -2.21548 1.69294 1.13056 H -1.74497 -0.04488 1.14599 C -1.43892 0.96584 -0.76104 H -2.21548 1.69294 -1.13056 H -1.74497 -0.04488 -1.14599 C 1.0999 -0.29208 0.70503 C 1.0999 -0.29208 -0.70503 H 1.90842 0.06584 1.34686 H 1.90842 0.06584 -1.34686 C 0.23844 -1.42503 -1.13982 C 0.23844 -1.42503 1.13982 O -0.27388 -2.07728 0. O -0.09811 -1.88576 2.21879 O -0.09811 -1.88576 -2.21879 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 = 19 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394335 0.000000 3 H 1.102251 2.172207 0.000000 4 H 2.172921 1.099489 2.516084 0.000000 5 C 2.393900 1.396770 3.396811 2.171139 0.000000 6 C 2.710958 2.393900 3.801503 3.394746 1.394335 7 H 3.394746 2.171139 4.310768 2.509338 1.099489 8 H 3.801503 3.396811 4.882578 4.310768 2.172207 9 C 1.489775 2.494285 2.206068 3.471451 2.889197 10 H 2.118083 2.975171 2.592878 3.809865 3.465531 11 H 2.154493 3.395600 2.489030 4.313534 3.838159 12 C 2.519076 2.889197 3.506914 3.983767 2.494285 13 H 3.258231 3.465531 4.214628 4.493214 2.975171 14 H 3.294737 3.838159 4.169655 4.935374 3.395600 15 C 2.170326 2.635015 2.560046 3.266821 2.985438 16 C 2.921118 2.985438 3.665866 3.769674 2.635015 17 H 2.423745 2.644073 2.504127 2.897235 3.279272 18 H 3.630026 3.279272 4.407146 3.892738 2.644073 19 C 3.765704 4.181420 4.455174 5.088976 3.781551 20 C 2.828516 3.781551 2.952631 4.491912 4.181420 21 O 3.707310 4.536978 4.103129 5.410042 4.536978 22 O 3.368972 4.524043 3.106060 5.118007 5.163840 23 O 4.835294 5.163840 5.595932 6.109779 4.524043 6 7 8 9 10 6 C 0.000000 7 H 2.172921 0.000000 8 H 1.102251 2.516084 0.000000 9 C 2.519076 3.983767 3.506914 0.000000 10 H 3.258231 4.493214 4.214628 1.126166 0.000000 11 H 3.294737 4.935374 4.169655 1.124014 1.800454 12 C 1.489775 3.471451 2.206068 1.522086 2.170222 13 H 2.118083 3.809865 2.592878 2.170222 2.261116 14 H 2.154493 4.313534 2.489030 2.179906 2.902423 15 C 2.921118 3.769674 3.665866 2.833919 3.887554 16 C 2.170326 3.266821 2.560046 3.190193 4.278012 17 H 3.630026 3.892738 4.407146 3.515373 4.438551 18 H 2.423745 2.897235 2.504127 4.056836 5.078537 19 C 2.828516 4.491912 2.952631 3.484697 4.571443 20 C 3.765704 5.088976 4.455174 2.945046 3.967813 21 O 3.707310 5.410042 4.103129 3.346202 4.388903 22 O 4.835294 6.109779 5.595932 3.471947 4.298204 23 O 3.368972 5.118007 3.106060 4.336911 5.339330 11 12 13 14 15 11 H 0.000000 12 C 2.179906 0.000000 13 H 2.902423 1.126166 0.000000 14 H 2.291976 1.124014 1.800454 0.000000 15 C 2.889428 3.190193 4.278012 3.403032 0.000000 16 C 3.403032 2.833919 3.887554 2.889428 1.410062 17 H 3.660574 4.056836 5.078537 4.424222 1.092588 18 H 4.424222 3.515373 4.438551 3.660574 2.234291 19 C 3.326207 2.945046 3.967813 2.416352 2.330060 20 C 2.416352 3.484697 4.571443 3.326207 1.488200 21 O 2.758262 3.346202 4.388903 2.758262 2.360350 22 O 2.692929 4.336911 5.339330 4.174051 2.503298 23 O 4.174051 3.471947 4.298204 2.692929 3.538893 16 17 18 19 20 16 C 0.000000 17 H 2.234291 0.000000 18 H 1.092588 2.693716 0.000000 19 C 1.488200 3.345907 2.248194 0.000000 20 C 2.330060 2.248194 3.345907 2.279646 0.000000 21 O 2.360350 3.342060 3.342060 1.409640 1.409640 22 O 3.538893 2.931745 4.533069 3.406732 1.220534 23 O 2.503298 4.533069 2.931745 1.220534 3.406732 21 22 23 21 O 0.000000 22 O 2.233967 0.000000 23 O 2.233967 4.437582 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2200683 0.8809156 0.6754540 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 470.5638104825 Hartrees. Integral buffers will 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) = -0.504198256297E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-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 -- -1.55556 -1.45668 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02011 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148966 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861882 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861882 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151523 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892496 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205198 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205198 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829392 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677299 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677299 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264543 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.080685 2 C -0.148966 3 H 0.138118 4 H 0.140076 5 C -0.148966 6 C -0.080685 7 H 0.140076 8 H 0.138118 9 C -0.151523 10 H 0.102900 11 H 0.107504 12 C -0.151523 13 H 0.102900 14 H 0.107504 15 C -0.205198 16 C -0.205198 17 H 0.170608 18 H 0.170608 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057433 2 C -0.008889 5 C -0.008889 6 C 0.057433 9 C 0.058881 12 C 0.058881 15 C -0.034590 16 C -0.034590 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 APT charges: 1 1 C -0.080685 2 C -0.148966 3 H 0.138118 4 H 0.140076 5 C -0.148966 6 C -0.080685 7 H 0.140076 8 H 0.138118 9 C -0.151523 10 H 0.102900 11 H 0.107504 12 C -0.151523 13 H 0.102900 14 H 0.107504 15 C -0.205198 16 C -0.205198 17 H 0.170608 18 H 0.170608 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057433 2 C -0.008889 5 C -0.008889 6 C 0.057433 9 C 0.058881 12 C 0.058881 15 C -0.034590 16 C -0.034590 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7791 Y= 5.2716 Z= 0.0000 Tot= 5.5638 N-N= 4.705638104825D+02 E-N=-8.432789821679D+02 KE=-4.715059935198D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.678 8.103 87.608 0.000 0.000 117.858 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024975 -0.000050239 0.000025948 2 6 0.000039692 0.000043783 -0.000038027 3 1 -0.000002352 0.000002877 0.000000600 4 1 0.000000964 -0.000000216 -0.000000995 5 6 0.000039692 0.000043783 0.000038027 6 6 -0.000024975 -0.000050239 -0.000025948 7 1 0.000000964 -0.000000216 0.000000995 8 1 -0.000002352 0.000002877 -0.000000600 9 6 0.000002867 -0.000000696 -0.000001569 10 1 -0.000000950 -0.000001911 0.000002488 11 1 0.000001611 -0.000001528 -0.000002100 12 6 0.000002867 -0.000000696 0.000001569 13 1 -0.000000950 -0.000001911 -0.000002488 14 1 0.000001611 -0.000001528 0.000002100 15 6 -0.000003470 -0.000004179 0.000076571 16 6 -0.000003470 -0.000004179 -0.000076571 17 1 -0.000011945 0.000012684 0.000004089 18 1 -0.000011945 0.000012684 -0.000004089 19 6 -0.000001551 -0.000003384 0.000007605 20 6 -0.000001551 -0.000003384 -0.000007605 21 8 -0.000004253 0.000009338 0.000000000 22 8 0.000002234 -0.000001861 -0.000000851 23 8 0.000002234 -0.000001861 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076571 RMS 0.000020958 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 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133700 1.418660 1.351550 2 6 0 0.658181 2.374248 0.693479 3 1 0 -0.035820 1.274625 2.440304 4 1 0 1.373903 2.989499 1.257461 5 6 0 0.658181 2.374248 -0.693479 6 6 0 -0.133700 1.418660 -1.351550 7 1 0 1.373903 2.989499 -1.257461 8 1 0 -0.035820 1.274625 -2.440304 9 6 0 -1.446866 1.030994 0.761111 10 1 0 -2.219001 1.761338 1.131931 11 1 0 -1.756900 0.020929 1.145338 12 6 0 -1.446866 1.030994 -0.761111 13 1 0 -2.219001 1.761338 -1.131931 14 1 0 -1.756900 0.020929 -1.145338 15 6 0 1.079958 -0.214098 0.711646 16 6 0 1.079958 -0.214098 -0.711646 17 1 0 1.911806 0.115853 1.340708 18 1 0 1.911806 0.115853 -1.340708 19 6 0 0.231167 -1.359171 -1.139809 20 6 0 0.231167 -1.359171 1.139809 21 8 0 -0.280251 -2.011739 0.000000 22 8 0 -0.105777 -1.821157 2.218581 23 8 0 -0.105777 -1.821157 -2.218581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404735 0.000000 3 H 1.102593 2.177660 0.000000 4 H 2.179278 1.099485 2.515398 0.000000 5 C 2.392147 1.386958 3.392846 2.167247 0.000000 6 C 2.703100 2.392147 3.795850 3.398137 1.404735 7 H 3.398137 2.167247 4.312954 2.514922 1.099485 8 H 3.795850 3.392846 4.880607 4.312954 2.177660 9 C 1.491076 2.498024 2.206829 3.469703 2.889876 10 H 2.124651 2.974235 2.591333 3.799091 3.462074 11 H 2.151966 3.402191 2.492149 4.315890 3.840830 12 C 2.517544 2.889876 3.507059 3.983354 2.498024 13 H 3.260918 3.462074 4.214739 4.486260 2.974235 14 H 3.289815 3.840830 4.170215 4.938398 3.402191 15 C 2.132685 2.622549 2.539590 3.263028 2.975199 16 C 2.897523 2.975199 3.660061 3.771846 2.622549 17 H 2.425184 2.662861 2.518950 2.924741 3.287833 18 H 3.623487 3.287833 4.408180 3.911223 2.662861 19 C 3.749180 4.181113 4.452570 5.095457 3.784174 20 C 2.809682 3.784174 2.949484 4.497846 4.181113 21 O 3.689960 4.538551 4.100612 5.415700 4.538551 22 O 3.353944 4.528906 3.104501 5.124023 5.163831 23 O 4.821103 5.163831 5.594102 6.116758 4.528906 6 7 8 9 10 6 C 0.000000 7 H 2.179278 0.000000 8 H 1.102593 2.515398 0.000000 9 C 2.517544 3.983354 3.507059 0.000000 10 H 3.260918 4.486260 4.214739 1.125657 0.000000 11 H 3.289815 4.938398 4.170215 1.124270 1.800761 12 C 1.491076 3.469703 2.206829 1.522222 2.170991 13 H 2.124651 3.799091 2.591333 2.170991 2.263861 14 H 2.151966 4.315890 2.492149 2.179656 2.903190 15 C 2.897523 3.771846 3.660061 2.817364 3.868090 16 C 2.132685 3.263028 2.539590 3.178696 4.264300 17 H 3.623487 3.911223 4.408180 3.529035 4.451379 18 H 2.425184 2.924741 2.518950 4.066424 5.087743 19 C 2.809682 4.497846 2.949484 3.484564 4.571838 20 C 3.749180 5.095457 4.452570 2.944842 3.967489 21 O 3.689960 5.415700 4.100612 3.346417 4.390459 22 O 4.821103 6.116758 5.594102 3.472392 4.298930 23 O 3.353944 5.124023 3.104501 4.337263 5.340966 11 12 13 14 15 11 H 0.000000 12 C 2.179656 0.000000 13 H 2.903190 1.125657 0.000000 14 H 2.290675 1.124270 1.800761 0.000000 15 C 2.879426 3.178696 4.264300 3.398734 0.000000 16 C 3.398734 2.817364 3.868090 2.879426 1.423291 17 H 3.675130 4.066424 5.087743 4.432701 1.093873 18 H 4.432701 3.529035 4.451379 3.675130 2.238972 19 C 3.328511 2.944842 3.967489 2.420149 2.336562 20 C 2.420149 3.484564 4.571838 3.328511 1.488275 21 O 2.761165 3.346417 4.390459 2.761165 2.363920 22 O 2.696542 4.337263 5.340966 4.175576 2.501891 23 O 4.175576 3.472392 4.298930 2.696542 3.546101 16 17 18 19 20 16 C 0.000000 17 H 2.238972 0.000000 18 H 1.093873 2.681417 0.000000 19 C 1.488275 3.339642 2.245129 0.000000 20 C 2.336562 2.245129 3.339642 2.279619 0.000000 21 O 2.363920 3.336054 3.336054 1.409453 1.409453 22 O 3.546101 2.931435 4.526720 3.406721 1.220947 23 O 2.501891 4.526720 2.931435 1.220947 3.406721 21 22 23 21 O 0.000000 22 O 2.233577 0.000000 23 O 2.233577 4.437162 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2225095 0.8831948 0.6764932 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 470.7843332206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.014506 0.122624 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 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) = -0.513547416505E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004902542 -0.010400434 -0.002165543 2 6 0.001696957 0.001935653 -0.002748847 3 1 0.000071990 -0.000008126 -0.000090169 4 1 -0.000558058 0.000450004 0.000104579 5 6 0.001696957 0.001935653 0.002748847 6 6 0.004902542 -0.010400434 0.002165543 7 1 -0.000558058 0.000450004 -0.000104579 8 1 0.000071990 -0.000008126 0.000090169 9 6 -0.000150684 0.000219791 0.000065909 10 1 0.000204973 0.000141383 0.000060434 11 1 -0.000182206 0.000055520 -0.000041465 12 6 -0.000150684 0.000219791 -0.000065909 13 1 0.000204973 0.000141383 -0.000060434 14 1 -0.000182206 0.000055520 0.000041465 15 6 -0.006987547 0.008066596 0.004884041 16 6 -0.006987547 0.008066596 -0.004884041 17 1 0.000229300 -0.000828754 -0.000563502 18 1 0.000229300 -0.000828754 0.000563502 19 6 0.000182797 0.000330074 -0.000045931 20 6 0.000182797 0.000330074 0.000045931 21 8 0.001034855 0.000489933 0.000000000 22 8 0.000072509 -0.000206671 -0.000237283 23 8 0.000072509 -0.000206671 0.000237283 ------------------------------------------------------------------- Cartesian Forces: Max 0.010400434 RMS 0.002906784 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 = 0.000007358 at pt 46 Maximum DWI gradient std dev = 0.025054322 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26538 NET REACTION COORDINATE UP TO THIS POINT = 0.26538 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125530 1.401766 1.347834 2 6 0 0.660786 2.377237 0.688835 3 1 0 -0.034416 1.274382 2.439608 4 1 0 1.363992 2.999404 1.260447 5 6 0 0.660786 2.377237 -0.688835 6 6 0 -0.125530 1.401766 -1.347834 7 1 0 1.363992 2.999404 -1.260447 8 1 0 -0.034416 1.274382 -2.439608 9 6 0 -1.447088 1.031343 0.761186 10 1 0 -2.215197 1.764336 1.133301 11 1 0 -1.760582 0.021750 1.144522 12 6 0 -1.447088 1.031343 -0.761186 13 1 0 -2.215197 1.764336 -1.133301 14 1 0 -1.760582 0.021750 -1.144522 15 6 0 1.067974 -0.201042 0.718873 16 6 0 1.067974 -0.201042 -0.718873 17 1 0 1.921582 0.101575 1.333809 18 1 0 1.921582 0.101575 -1.333809 19 6 0 0.231593 -1.358576 -1.139786 20 6 0 0.231593 -1.358576 1.139786 21 8 0 -0.279008 -2.011155 0.000000 22 8 0 -0.105732 -1.821471 2.218375 23 8 0 -0.105732 -1.821471 -2.218375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415668 0.000000 3 H 1.102950 2.182843 0.000000 4 H 2.186037 1.099241 2.514293 0.000000 5 C 2.391204 1.377670 3.389211 2.163629 0.000000 6 C 2.695668 2.391204 3.790679 3.402095 1.415668 7 H 3.402095 2.163629 4.315282 2.520894 1.099241 8 H 3.790679 3.389211 4.879217 4.315282 2.182843 9 C 1.492611 2.501960 2.207219 3.467665 2.890870 10 H 2.131711 2.973966 2.588879 3.788423 3.459350 11 H 2.149227 3.408665 2.495193 4.317734 3.843506 12 C 2.516286 2.890870 3.507106 3.982768 2.501960 13 H 3.264077 3.459350 4.214444 4.479511 2.973966 14 H 3.284764 3.843506 4.170698 4.940978 3.408665 15 C 2.095002 2.610408 2.520530 3.259414 2.965631 16 C 2.874843 2.965631 3.656248 3.774677 2.610408 17 H 2.425151 2.680342 2.534600 2.951897 3.295350 18 H 3.615574 3.295350 4.409091 3.929183 2.680342 19 C 3.732999 4.181431 4.451438 5.102493 3.787329 20 C 2.791112 3.787329 2.948350 4.504317 4.181431 21 O 3.672634 4.540450 4.099545 5.421612 4.540450 22 O 3.338785 4.533893 3.104567 5.130160 5.164162 23 O 4.807025 5.164162 5.593406 6.123979 4.533893 6 7 8 9 10 6 C 0.000000 7 H 2.186037 0.000000 8 H 1.102950 2.514293 0.000000 9 C 2.516286 3.982768 3.507106 0.000000 10 H 3.264077 4.479511 4.214444 1.125051 0.000000 11 H 3.284764 4.940978 4.170698 1.124501 1.800946 12 C 1.492611 3.467665 2.207219 1.522371 2.171715 13 H 2.131711 3.788423 2.588879 2.171715 2.266602 14 H 2.149227 4.317734 2.495193 2.179283 2.903749 15 C 2.874843 3.774677 3.656248 2.801089 3.848853 16 C 2.095002 3.259414 2.520530 3.167788 4.251172 17 H 3.615574 3.929183 4.409091 3.541230 4.462949 18 H 2.425151 2.951897 2.534600 4.074483 5.095522 19 C 2.791112 4.504317 2.948350 3.484735 4.572339 20 C 3.732999 5.102493 4.451438 2.944999 3.967291 21 O 3.672634 5.421612 4.099545 3.346730 4.391756 22 O 4.807025 6.123979 5.593406 3.472921 4.299446 23 O 3.338785 5.130160 3.104567 4.337690 5.342432 11 12 13 14 15 11 H 0.000000 12 C 2.179283 0.000000 13 H 2.903749 1.125051 0.000000 14 H 2.289043 1.124501 1.800946 0.000000 15 C 2.869066 3.167788 4.251172 3.394496 0.000000 16 C 3.394496 2.801089 3.848853 2.869066 1.437747 17 H 3.687890 4.074483 5.095522 4.439237 1.094701 18 H 4.439237 3.541230 4.462949 3.687890 2.243598 19 C 3.330484 2.944999 3.967291 2.423651 2.343935 20 C 2.423651 3.484735 4.572339 3.330484 1.488820 21 O 2.763637 3.346730 4.391756 2.763637 2.368047 22 O 2.699843 4.337690 5.342432 4.176728 2.500376 23 O 4.176728 3.472921 4.299446 2.699843 3.553984 16 17 18 19 20 16 C 0.000000 17 H 2.243598 0.000000 18 H 1.094701 2.667618 0.000000 19 C 1.488820 3.332684 2.241818 0.000000 20 C 2.343935 2.241818 3.332684 2.279573 0.000000 21 O 2.368047 3.329455 3.329455 1.409144 1.409144 22 O 3.553984 2.930966 4.519526 3.406656 1.221234 23 O 2.500376 4.519526 2.930966 1.221234 3.406656 21 22 23 21 O 0.000000 22 O 2.233202 0.000000 23 O 2.233202 4.436749 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2247816 0.8853403 0.6774195 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 470.9894089404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= 0.000027 -0.000016 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 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) = -0.541975001229E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.74D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.63D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.55D-08 Max=9.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010329752 -0.020277282 -0.004687767 2 6 0.002936330 0.003306074 -0.004533720 3 1 0.000154126 -0.000036244 -0.000166833 4 1 -0.001100136 0.000971897 0.000271769 5 6 0.002936330 0.003306074 0.004533720 6 6 0.010329752 -0.020277282 0.004687767 7 1 -0.001100136 0.000971897 -0.000271769 8 1 0.000154126 -0.000036244 0.000166833 9 6 -0.000172785 0.000350163 0.000094489 10 1 0.000438927 0.000316988 0.000145143 11 1 -0.000395778 0.000103435 -0.000089694 12 6 -0.000172785 0.000350163 -0.000094489 13 1 0.000438927 0.000316988 -0.000145143 14 1 -0.000395778 0.000103435 0.000089694 15 6 -0.014384761 0.016047840 0.008512766 16 6 -0.014384761 0.016047840 -0.008512766 17 1 0.000664252 -0.001480790 -0.000919362 18 1 0.000664252 -0.001480790 0.000919362 19 6 0.000304654 0.000735821 -0.000083997 20 6 0.000304654 0.000735821 0.000083997 21 8 0.002164492 0.000933189 0.000000000 22 8 0.000143174 -0.000504497 -0.000439376 23 8 0.000143174 -0.000504497 0.000439376 ------------------------------------------------------------------- Cartesian Forces: Max 0.020277282 RMS 0.005715919 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 = 0.000008247 at pt 13 Maximum DWI gradient std dev = 0.015096551 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 0.53067 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116901 1.384946 1.343902 2 6 0 0.663155 2.379913 0.685026 3 1 0 -0.032870 1.273856 2.438487 4 1 0 1.353419 3.009531 1.263589 5 6 0 0.663155 2.379913 -0.685026 6 6 0 -0.116901 1.384946 -1.343902 7 1 0 1.353419 3.009531 -1.263589 8 1 0 -0.032870 1.273856 -2.438487 9 6 0 -1.447136 1.031609 0.761247 10 1 0 -2.210714 1.767634 1.134825 11 1 0 -1.764533 0.022709 1.143674 12 6 0 -1.447136 1.031609 -0.761247 13 1 0 -2.210714 1.767634 -1.134825 14 1 0 -1.764533 0.022709 -1.143674 15 6 0 1.055800 -0.187782 0.725682 16 6 0 1.055800 -0.187782 -0.725682 17 1 0 1.929835 0.088197 1.326241 18 1 0 1.929835 0.088197 -1.326241 19 6 0 0.231785 -1.357912 -1.139808 20 6 0 0.231785 -1.357912 1.139808 21 8 0 -0.277623 -2.010598 0.000000 22 8 0 -0.105635 -1.821815 2.218123 23 8 0 -0.105635 -1.821815 -2.218123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425680 0.000000 3 H 1.103412 2.186878 0.000000 4 H 2.192616 1.098917 2.512916 0.000000 5 C 2.390606 1.370052 3.385874 2.161015 0.000000 6 C 2.687804 2.390606 3.784952 3.405896 1.425680 7 H 3.405896 2.161015 4.317375 2.527178 1.098917 8 H 3.784952 3.385874 4.876973 4.317375 2.186878 9 C 1.494609 2.505406 2.207252 3.465202 2.891877 10 H 2.138741 2.972595 2.585798 3.776497 3.456279 11 H 2.147200 3.414737 2.498112 4.319387 3.846325 12 C 2.515159 2.891877 3.506726 3.981864 2.505406 13 H 3.267199 3.456279 4.213713 4.471883 2.972595 14 H 3.280002 3.846325 4.170839 4.943444 3.414737 15 C 2.056915 2.597860 2.501057 3.255876 2.955897 16 C 2.851645 2.955897 3.651514 3.777378 2.597860 17 H 2.423015 2.695849 2.548547 2.978317 3.301763 18 H 3.605601 3.301763 4.408081 3.946349 2.695849 19 C 3.716674 4.181798 4.449768 5.109690 3.790018 20 C 2.772455 3.790018 2.946661 4.510869 4.181798 21 O 3.655356 4.542127 4.098019 5.427583 4.542127 22 O 3.323809 4.538275 3.104357 5.136329 5.164671 23 O 4.792856 5.164671 5.592181 6.131318 4.538275 6 7 8 9 10 6 C 0.000000 7 H 2.192616 0.000000 8 H 1.103412 2.512916 0.000000 9 C 2.515159 3.981864 3.506726 0.000000 10 H 3.267199 4.471883 4.213713 1.124430 0.000000 11 H 3.280002 4.943444 4.170839 1.124665 1.801088 12 C 1.494609 3.465202 2.207252 1.522494 2.172527 13 H 2.138741 3.776497 2.585798 2.172527 2.269651 14 H 2.147200 4.319387 2.498112 2.178840 2.904376 15 C 2.851645 3.777378 3.651514 2.784397 3.828989 16 C 2.056915 3.255876 2.501057 3.156353 4.237364 17 H 3.605601 3.946349 4.408081 3.551504 4.472281 18 H 2.423015 2.978317 2.548547 4.080633 5.101128 19 C 2.772455 4.510869 2.946661 3.484623 4.572613 20 C 3.716674 5.109690 4.449768 2.944808 3.966719 21 O 3.655356 5.427583 4.098019 3.346981 4.393143 22 O 4.792856 6.131318 5.592181 3.473347 4.299887 23 O 3.323809 5.136329 3.104357 4.338007 5.343946 11 12 13 14 15 11 H 0.000000 12 C 2.178840 0.000000 13 H 2.904376 1.124430 0.000000 14 H 2.287349 1.124665 1.801088 0.000000 15 C 2.858899 3.156353 4.237364 3.390144 0.000000 16 C 3.390144 2.784397 3.828989 2.858899 1.451365 17 H 3.699456 4.080633 5.101128 4.444449 1.095798 18 H 4.444449 3.551504 4.472281 3.699456 2.247330 19 C 3.332520 2.944808 3.966719 2.427223 2.351225 20 C 2.427223 3.484623 4.572613 3.332520 1.489868 21 O 2.766447 3.346981 4.393143 2.766447 2.372192 22 O 2.703452 4.338007 5.343946 4.178025 2.499275 23 O 4.178025 3.473347 4.299887 2.703452 3.561599 16 17 18 19 20 16 C 0.000000 17 H 2.247330 0.000000 18 H 1.095798 2.652483 0.000000 19 C 1.489868 3.325057 2.238160 0.000000 20 C 2.351225 2.238160 3.325057 2.279616 0.000000 21 O 2.372192 3.322157 3.322157 1.408779 1.408779 22 O 3.561599 2.930313 4.511519 3.406576 1.221402 23 O 2.499275 4.511519 2.930313 1.221402 3.406576 21 22 23 21 O 0.000000 22 O 2.232776 0.000000 23 O 2.232776 4.436246 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2272271 0.8875785 0.6783597 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 471.2169988549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000005 0.000010 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.587161210564E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.14D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.42D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.22D-08 Max=5.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.85D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015135021 -0.028171706 -0.006918894 2 6 0.003703416 0.004099974 -0.005245854 3 1 0.000233830 -0.000099772 -0.000246720 4 1 -0.001589889 0.001403472 0.000423033 5 6 0.003703416 0.004099974 0.005245854 6 6 0.015135021 -0.028171706 0.006918894 7 1 -0.001589889 0.001403472 -0.000423033 8 1 0.000233830 -0.000099772 0.000246720 9 6 0.000104312 0.000341054 0.000100761 10 1 0.000704392 0.000487020 0.000228168 11 1 -0.000587366 0.000155590 -0.000126713 12 6 0.000104312 0.000341054 -0.000100761 13 1 0.000704392 0.000487020 -0.000228168 14 1 -0.000587366 0.000155590 0.000126713 15 6 -0.020551401 0.022613330 0.011019894 16 6 -0.020551401 0.022613330 -0.011019894 17 1 0.000815226 -0.001847235 -0.001247341 18 1 0.000815226 -0.001847235 0.001247341 19 6 0.000073575 0.001214441 -0.000110682 20 6 0.000073575 0.001214441 0.000110682 21 8 0.003315992 0.001231480 0.000000000 22 8 0.000300889 -0.000811908 -0.000654362 23 8 0.000300889 -0.000811908 0.000654362 ------------------------------------------------------------------- Cartesian Forces: Max 0.028171706 RMS 0.007993583 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 = 0.000009887 at pt 28 Maximum DWI gradient std dev = 0.008850691 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.79598 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107784 1.368241 1.339713 2 6 0 0.665249 2.382224 0.682020 3 1 0 -0.031092 1.272858 2.436925 4 1 0 1.342235 3.019758 1.266875 5 6 0 0.665249 2.382224 -0.682020 6 6 0 -0.107784 1.368241 -1.339713 7 1 0 1.342235 3.019758 -1.266875 8 1 0 -0.031092 1.272858 -2.436925 9 6 0 -1.446942 1.031764 0.761293 10 1 0 -2.205408 1.771279 1.136521 11 1 0 -1.768774 0.023821 1.142829 12 6 0 -1.446942 1.031764 -0.761293 13 1 0 -2.205408 1.771279 -1.136521 14 1 0 -1.768774 0.023821 -1.142829 15 6 0 1.043393 -0.174351 0.731957 16 6 0 1.043393 -0.174351 -0.731957 17 1 0 1.936181 0.076258 1.318234 18 1 0 1.936181 0.076258 -1.318234 19 6 0 0.231707 -1.357109 -1.139856 20 6 0 0.231707 -1.357109 1.139856 21 8 0 -0.276076 -2.010074 0.000000 22 8 0 -0.105473 -1.822202 2.217827 23 8 0 -0.105473 -1.822202 -2.217827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434679 0.000000 3 H 1.104017 2.189812 0.000000 4 H 2.198947 1.098551 2.511315 0.000000 5 C 2.390219 1.364040 3.382810 2.159387 0.000000 6 C 2.679427 2.390219 3.778621 3.409453 1.434679 7 H 3.409453 2.159387 4.319239 2.533751 1.098551 8 H 3.778621 3.382810 4.873850 4.319239 2.189812 9 C 1.497040 2.508262 2.206921 3.462259 2.892792 10 H 2.145636 2.969933 2.582078 3.763172 3.452683 11 H 2.145954 3.420363 2.500864 4.320811 3.849235 12 C 2.514118 2.892792 3.505903 3.980590 2.508262 13 H 3.270199 3.452683 4.212552 4.463271 2.969933 14 H 3.275571 3.849235 4.170644 4.945775 3.420363 15 C 2.018457 2.584873 2.481098 3.252350 2.945913 16 C 2.827830 2.945913 3.645648 3.779811 2.584873 17 H 2.418156 2.708785 2.559977 3.003265 3.306625 18 H 3.593286 3.306625 4.404911 3.962292 2.708785 19 C 3.700142 4.182081 4.447376 5.116893 3.792122 20 C 2.753676 3.792122 2.944177 4.517341 4.182081 21 O 3.638155 4.543515 4.095884 5.433518 4.543515 22 O 3.309081 4.542017 3.103697 5.142445 5.165300 23 O 4.778601 5.165300 5.590317 6.138696 4.542017 6 7 8 9 10 6 C 0.000000 7 H 2.198947 0.000000 8 H 1.104017 2.511315 0.000000 9 C 2.514118 3.980590 3.505903 0.000000 10 H 3.270199 4.463271 4.212552 1.123810 0.000000 11 H 3.275571 4.945775 4.170644 1.124764 1.801194 12 C 1.497040 3.462259 2.206921 1.522587 2.173443 13 H 2.145636 3.763172 2.582078 2.173443 2.273042 14 H 2.145954 4.320811 2.500864 2.178349 2.905115 15 C 2.827830 3.779811 3.645648 2.767190 3.808394 16 C 2.018457 3.252350 2.481098 3.144246 4.222724 17 H 3.593286 3.962292 4.404911 3.559311 4.478714 18 H 2.418156 3.003265 2.559977 4.084476 5.104085 19 C 2.753676 4.517341 2.944177 3.484099 4.572553 20 C 3.700142 5.116893 4.447376 2.944127 3.965647 21 O 3.638155 5.433518 4.095884 3.347129 4.394615 22 O 4.778601 6.138696 5.590317 3.473636 4.300239 23 O 3.309081 5.142445 3.103697 4.338181 5.345510 11 12 13 14 15 11 H 0.000000 12 C 2.178349 0.000000 13 H 2.905115 1.123810 0.000000 14 H 2.285657 1.124764 1.801194 0.000000 15 C 2.848925 3.144246 4.222724 3.385614 0.000000 16 C 3.385614 2.767190 3.808394 2.848925 1.463915 17 H 3.709476 4.084476 5.104085 4.448176 1.097085 18 H 4.448176 3.559311 4.478714 3.709476 2.250147 19 C 3.334598 2.944127 3.965647 2.430823 2.358269 20 C 2.430823 3.484099 4.572553 3.334598 1.491352 21 O 2.769645 3.347129 4.394615 2.769645 2.376265 22 O 2.707396 4.338181 5.345510 4.179518 2.498622 23 O 4.179518 3.473636 4.300239 2.707396 3.568828 16 17 18 19 20 16 C 0.000000 17 H 2.250147 0.000000 18 H 1.097085 2.636469 0.000000 19 C 1.491352 3.316923 2.234187 0.000000 20 C 2.358269 2.234187 3.316923 2.279712 0.000000 21 O 2.376265 3.314303 3.314303 1.408360 1.408360 22 O 3.568828 2.929466 4.502914 3.406470 1.221484 23 O 2.498622 4.502914 2.929466 1.221484 3.406470 21 22 23 21 O 0.000000 22 O 2.232298 0.000000 23 O 2.232298 4.435653 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2299076 0.8899440 0.6793299 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 471.4735175065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000039 0.000041 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 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) = -0.645287612557E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.93D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019210986 -0.033905904 -0.008857911 2 6 0.003955593 0.004270073 -0.005064857 3 1 0.000328335 -0.000215838 -0.000350129 4 1 -0.002006670 0.001715175 0.000543817 5 6 0.003955593 0.004270073 0.005064857 6 6 0.019210986 -0.033905904 0.008857911 7 1 -0.002006670 0.001715175 -0.000543817 8 1 0.000328335 -0.000215838 0.000350129 9 6 0.000668607 0.000180879 0.000087672 10 1 0.000994151 0.000651064 0.000302883 11 1 -0.000755641 0.000212232 -0.000145157 12 6 0.000668607 0.000180879 -0.000087672 13 1 0.000994151 0.000651064 -0.000302883 14 1 -0.000755641 0.000212232 0.000145157 15 6 -0.025443217 0.027634045 0.012267248 16 6 -0.025443217 0.027634045 -0.012267248 17 1 0.000736847 -0.001944214 -0.001511797 18 1 0.000736847 -0.001944214 0.001511797 19 6 -0.000460353 0.001820474 -0.000141477 20 6 -0.000460353 0.001820474 0.000141477 21 8 0.004457612 0.001384848 0.000000000 22 8 0.000542555 -0.001110410 -0.000883395 23 8 0.000542555 -0.001110410 0.000883395 ------------------------------------------------------------------- Cartesian Forces: Max 0.033905904 RMS 0.009708322 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 = 0.000008186 at pt 45 Maximum DWI gradient std dev = 0.005793956 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.06128 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098230 1.351694 1.335282 2 6 0 0.667062 2.384162 0.679697 3 1 0 -0.029008 1.271259 2.434930 4 1 0 1.330532 3.029919 1.270260 5 6 0 0.667062 2.384162 -0.679697 6 6 0 -0.098230 1.351694 -1.335282 7 1 0 1.330532 3.029919 -1.270260 8 1 0 -0.029008 1.271259 -2.434930 9 6 0 -1.446466 1.031795 0.761325 10 1 0 -2.199236 1.775281 1.138354 11 1 0 -1.773275 0.025098 1.142047 12 6 0 -1.446466 1.031795 -0.761325 13 1 0 -2.199236 1.775281 -1.138354 14 1 0 -1.773275 0.025098 -1.142047 15 6 0 1.030758 -0.160814 0.737683 16 6 0 1.030758 -0.160814 -0.737683 17 1 0 1.940574 0.065994 1.309966 18 1 0 1.940574 0.065994 -1.309966 19 6 0 0.231342 -1.356118 -1.139919 20 6 0 0.231342 -1.356118 1.139919 21 8 0 -0.274359 -2.009590 0.000000 22 8 0 -0.105239 -1.822632 2.217488 23 8 0 -0.105239 -1.822632 -2.217488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442725 0.000000 3 H 1.104757 2.191782 0.000000 4 H 2.205001 1.098162 2.509520 0.000000 5 C 2.389938 1.359394 3.379936 2.158594 0.000000 6 C 2.670564 2.389938 3.771705 3.412719 1.442725 7 H 3.412719 2.158594 4.320841 2.540520 1.098162 8 H 3.771705 3.379936 4.869860 4.320841 2.191782 9 C 1.499833 2.510489 2.206238 3.458790 2.893516 10 H 2.152309 2.965935 2.577798 3.748437 3.448436 11 H 2.145453 3.425521 2.503384 4.321921 3.852165 12 C 2.513132 2.893516 3.504651 3.978888 2.510489 13 H 3.272999 3.448436 4.210972 4.453628 2.965935 14 H 3.271511 3.852165 4.170150 4.947907 3.425521 15 C 1.979753 2.571486 2.460607 3.248735 2.935668 16 C 2.803476 2.935668 3.638600 3.781862 2.571486 17 H 2.410475 2.719003 2.568552 3.026315 3.309758 18 H 3.578699 3.309758 4.399564 3.976754 2.719003 19 C 3.683406 4.182170 4.444146 5.123915 3.793594 20 C 2.734782 3.793594 2.940739 4.523553 4.182170 21 O 3.621081 4.544593 4.093049 5.439291 4.544593 22 O 3.294645 4.545148 3.102459 5.148391 5.165970 23 O 4.764302 5.165970 5.587752 6.145981 4.545148 6 7 8 9 10 6 C 0.000000 7 H 2.205001 0.000000 8 H 1.104757 2.509520 0.000000 9 C 2.513132 3.978888 3.504651 0.000000 10 H 3.272999 4.453628 4.210972 1.123203 0.000000 11 H 3.271511 4.947907 4.170150 1.124808 1.801276 12 C 1.499833 3.458790 2.206238 1.522650 2.174445 13 H 2.152309 3.748437 2.577798 2.174445 2.276707 14 H 2.145453 4.321921 2.503384 2.177858 2.905995 15 C 2.803476 3.781862 3.638600 2.749457 3.787065 16 C 1.979753 3.248735 2.460607 3.131450 4.207236 17 H 3.578699 3.976754 4.399564 3.564522 4.482091 18 H 2.410475 3.026315 2.568552 4.085958 5.104308 19 C 2.734782 4.523553 2.940739 3.483087 4.572078 20 C 3.683406 5.123915 4.444146 2.942873 3.964009 21 O 3.621081 5.439291 4.093049 3.347159 4.396163 22 O 4.764302 6.145981 5.587752 3.473767 4.300504 23 O 3.294645 5.148391 3.102459 4.338199 5.347100 11 12 13 14 15 11 H 0.000000 12 C 2.177858 0.000000 13 H 2.905995 1.123203 0.000000 14 H 2.284093 1.124808 1.801276 0.000000 15 C 2.839133 3.131450 4.207236 3.380909 0.000000 16 C 3.380909 2.749457 3.787065 2.839133 1.475365 17 H 3.717868 4.085958 5.104308 4.450473 1.098506 18 H 4.450473 3.564522 4.482091 3.717868 2.252126 19 C 3.336707 2.942873 3.964009 2.434389 2.364996 20 C 2.434389 3.483087 4.572078 3.336707 1.493188 21 O 2.773261 3.347159 4.396163 2.773261 2.380227 22 O 2.711646 4.338199 5.347100 4.181259 2.498390 23 O 4.181259 3.473767 4.300504 2.711646 3.575635 16 17 18 19 20 16 C 0.000000 17 H 2.252126 0.000000 18 H 1.098506 2.619933 0.000000 19 C 1.493188 3.308446 2.229976 0.000000 20 C 2.364996 2.229976 3.308446 2.279838 0.000000 21 O 2.380227 3.306053 3.306053 1.407897 1.407897 22 O 3.575635 2.928456 4.493906 3.406333 1.221506 23 O 2.498390 4.493906 2.928456 1.221506 3.406333 21 22 23 21 O 0.000000 22 O 2.231773 0.000000 23 O 2.231773 4.434977 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2328438 0.8924484 0.6803370 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 471.7611740926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000069 0.000072 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.713089273843E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-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 6 0.022627863 -0.038015423 -0.010533729 2 6 0.003855052 0.004020891 -0.004460232 3 1 0.000435651 -0.000369267 -0.000462704 4 1 -0.002353775 0.001920863 0.000635398 5 6 0.003855052 0.004020891 0.004460232 6 6 0.022627863 -0.038015423 0.010533729 7 1 -0.002353775 0.001920863 -0.000635398 8 1 0.000435651 -0.000369267 0.000462704 9 6 0.001439938 -0.000079545 0.000063995 10 1 0.001291666 0.000804095 0.000364899 11 1 -0.000898004 0.000271662 -0.000145104 12 6 0.001439938 -0.000079545 -0.000063995 13 1 0.001291666 0.000804095 -0.000364899 14 1 -0.000898004 0.000271662 0.000145104 15 6 -0.029354330 0.031427649 0.012657462 16 6 -0.029354330 0.031427649 -0.012657462 17 1 0.000516185 -0.001848683 -0.001707975 18 1 0.000516185 -0.001848683 0.001707975 19 6 -0.001182476 0.002539605 -0.000164917 20 6 -0.001182476 0.002539605 0.000164917 21 8 0.005558905 0.001430214 0.000000000 22 8 0.000842779 -0.001386953 -0.001110306 23 8 0.000842779 -0.001386953 0.001110306 ------------------------------------------------------------------- Cartesian Forces: Max 0.038015423 RMS 0.011006037 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 = 0.000005984 at pt 45 Maximum DWI gradient std dev = 0.004167795 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.32658 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088313 1.335330 1.330639 2 6 0 0.668602 2.385744 0.677916 3 1 0 -0.026584 1.269020 2.432541 4 1 0 1.318405 3.039870 1.273695 5 6 0 0.668602 2.385744 -0.677916 6 6 0 -0.088313 1.335330 -1.330639 7 1 0 1.318405 3.039870 -1.273695 8 1 0 -0.026584 1.269020 -2.432541 9 6 0 -1.445690 1.031702 0.761343 10 1 0 -2.192218 1.779610 1.140279 11 1 0 -1.777975 0.026546 1.141377 12 6 0 -1.445690 1.031702 -0.761343 13 1 0 -2.192218 1.779610 -1.140279 14 1 0 -1.777975 0.026546 -1.141377 15 6 0 1.017915 -0.147230 0.742894 16 6 0 1.017915 -0.147230 -0.742894 17 1 0 1.943109 0.057482 1.301596 18 1 0 1.943109 0.057482 -1.301596 19 6 0 0.230690 -1.354913 -1.139987 20 6 0 0.230690 -1.354913 1.139987 21 8 0 -0.272478 -2.009151 0.000000 22 8 0 -0.104928 -1.823100 2.217112 23 8 0 -0.104928 -1.823100 -2.217112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449944 0.000000 3 H 1.105621 2.192959 0.000000 4 H 2.210782 1.097760 2.507555 0.000000 5 C 2.389682 1.355831 3.377173 2.158450 0.000000 6 C 2.661277 2.389682 3.764270 3.415679 1.449944 7 H 3.415679 2.158450 4.322163 2.547389 1.097760 8 H 3.764270 3.377173 4.865083 4.322163 2.192959 9 C 1.502917 2.512095 2.205240 3.454774 2.893981 10 H 2.158712 2.960654 2.573056 3.732363 3.443476 11 H 2.145622 3.430212 2.505637 4.322638 3.855047 12 C 2.512180 2.893981 3.503010 3.976724 2.512095 13 H 3.275552 3.443476 4.209005 4.442972 2.960654 14 H 3.267833 3.855047 4.169413 4.949774 3.430212 15 C 1.940919 2.557772 2.439601 3.244943 2.925180 16 C 2.778715 2.925180 3.630445 3.783455 2.557772 17 H 2.400086 2.726563 2.574208 3.047240 3.311138 18 H 3.562053 3.311138 4.392185 3.989613 2.726563 19 C 3.666491 4.181991 4.440064 5.130604 3.794442 20 C 2.715790 3.794442 2.936309 4.529362 4.181991 21 O 3.604173 4.545361 4.089514 5.444798 4.545361 22 O 3.280517 4.547729 3.100605 5.154066 5.166614 23 O 4.749999 5.166614 5.584498 6.153055 4.547729 6 7 8 9 10 6 C 0.000000 7 H 2.210782 0.000000 8 H 1.105621 2.507555 0.000000 9 C 2.512180 3.976724 3.503010 0.000000 10 H 3.275552 4.442972 4.209005 1.122615 0.000000 11 H 3.267833 4.949774 4.169413 1.124802 1.801342 12 C 1.502917 3.454774 2.205240 1.522686 2.175509 13 H 2.158712 3.732363 2.573056 2.175509 2.280559 14 H 2.145622 4.322638 2.505637 2.177406 2.907024 15 C 2.778715 3.783455 3.630445 2.731221 3.765048 16 C 1.940919 3.244943 2.439601 3.118005 4.190944 17 H 3.562053 3.989613 4.392185 3.567202 4.482485 18 H 2.400086 3.047240 2.574208 4.085189 5.101902 19 C 2.715790 4.529362 2.936309 3.481557 4.571141 20 C 3.666491 5.130604 4.440064 2.941012 3.961782 21 O 3.604173 5.444798 4.089514 3.347067 4.397766 22 O 4.749999 6.153055 5.584498 3.473731 4.300683 23 O 3.280517 5.154066 3.100605 4.338057 5.348680 11 12 13 14 15 11 H 0.000000 12 C 2.177406 0.000000 13 H 2.907024 1.122615 0.000000 14 H 2.282755 1.124802 1.801342 0.000000 15 C 2.829485 3.118005 4.190944 3.376044 0.000000 16 C 3.376044 2.731221 3.765048 2.829485 1.485787 17 H 3.724660 4.085189 5.101902 4.451464 1.100017 18 H 4.451464 3.567202 4.482485 3.724660 2.253403 19 C 3.338830 2.941012 3.961782 2.437861 2.371384 20 C 2.437861 3.481557 4.571141 3.338830 1.495294 21 O 2.777287 3.347067 4.397766 2.777287 2.384063 22 O 2.716152 4.338057 5.348680 4.183268 2.498527 23 O 4.183268 3.473731 4.300683 2.716152 3.582032 16 17 18 19 20 16 C 0.000000 17 H 2.253403 0.000000 18 H 1.100017 2.603191 0.000000 19 C 1.495294 3.299782 2.225613 0.000000 20 C 2.371384 2.225613 3.299782 2.279974 0.000000 21 O 2.384063 3.297567 3.297567 1.407400 1.407400 22 O 3.582032 2.927322 4.484679 3.406164 1.221490 23 O 2.498527 4.484679 2.927322 1.221490 3.406164 21 22 23 21 O 0.000000 22 O 2.231205 0.000000 23 O 2.231205 4.434225 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2360333 0.8950908 0.6813827 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 472.0797483158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000094 0.000099 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 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) = -0.788305111107E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.10D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-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 6 0.025478428 -0.041022515 -0.011966209 2 6 0.003559999 0.003548507 -0.003758195 3 1 0.000548657 -0.000539142 -0.000572409 4 1 -0.002642986 0.002044047 0.000703512 5 6 0.003559999 0.003548507 0.003758195 6 6 0.025478428 -0.041022515 0.011966209 7 1 -0.002642986 0.002044047 -0.000703512 8 1 0.000548657 -0.000539142 0.000572409 9 6 0.002335111 -0.000388927 0.000036188 10 1 0.001583186 0.000942255 0.000413031 11 1 -0.001013678 0.000331882 -0.000129735 12 6 0.002335111 -0.000388927 -0.000036188 13 1 0.001583186 0.000942255 -0.000413031 14 1 -0.001013678 0.000331882 0.000129735 15 6 -0.032558690 0.034320908 0.012590385 16 6 -0.032558690 0.034320908 -0.012590385 17 1 0.000228489 -0.001638551 -0.001845526 18 1 0.000228489 -0.001638551 0.001845526 19 6 -0.001997122 0.003329733 -0.000175018 20 6 -0.001997122 0.003329733 0.000175018 21 8 0.006601464 0.001408155 0.000000000 22 8 0.001177873 -0.001632275 -0.001324442 23 8 0.001177873 -0.001632275 0.001324442 ------------------------------------------------------------------- Cartesian Forces: Max 0.041022515 RMS 0.012019099 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 = 0.000004255 at pt 45 Maximum DWI gradient std dev = 0.003056393 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 1.59189 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078110 1.319157 1.325823 2 6 0 0.669894 2.387002 0.676547 3 1 0 -0.023821 1.266167 2.429817 4 1 0 1.305936 3.049509 1.277144 5 6 0 0.669894 2.387002 -0.676547 6 6 0 -0.078110 1.319157 -1.325823 7 1 0 1.305936 3.049509 -1.277144 8 1 0 -0.023821 1.266167 -2.429817 9 6 0 -1.444614 1.031493 0.761349 10 1 0 -2.184411 1.784223 1.142258 11 1 0 -1.782809 0.028161 1.140852 12 6 0 -1.444614 1.031493 -0.761349 13 1 0 -2.184411 1.784223 -1.142258 14 1 0 -1.782809 0.028161 -1.140852 15 6 0 1.004888 -0.133651 0.747655 16 6 0 1.004888 -0.133651 -0.747655 17 1 0 1.943976 0.050664 1.293236 18 1 0 1.943976 0.050664 -1.293236 19 6 0 0.229765 -1.353486 -1.140054 20 6 0 0.229765 -1.353486 1.140054 21 8 0 -0.270443 -2.008755 0.000000 22 8 0 -0.104540 -1.823599 2.216704 23 8 0 -0.104540 -1.823599 -2.216704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456490 0.000000 3 H 1.106598 2.193507 0.000000 4 H 2.216319 1.097352 2.505438 0.000000 5 C 2.389412 1.353093 3.374465 2.158790 0.000000 6 C 2.651647 2.389412 3.756407 3.418354 1.456490 7 H 3.418354 2.158790 4.323208 2.554289 1.097352 8 H 3.756407 3.374465 4.859635 4.323208 2.193507 9 C 1.506226 2.513114 2.203976 3.450211 2.894148 10 H 2.164830 2.954199 2.567945 3.715059 3.437798 11 H 2.146366 3.434453 2.507614 4.322900 3.857827 12 C 2.511249 2.894148 3.501038 3.974087 2.513114 13 H 3.277837 3.437798 4.206691 4.431363 2.954199 14 H 3.264531 3.857827 4.168498 4.951323 3.434453 15 C 1.902055 2.543810 2.418141 3.240910 2.914492 16 C 2.753697 2.914492 3.621335 3.784568 2.543810 17 H 2.387251 2.731678 2.577109 3.066012 3.310862 18 H 3.543639 3.310862 4.383013 4.000878 2.731678 19 C 3.649433 4.181508 4.435186 5.136863 3.794708 20 C 2.696724 3.794708 2.930935 4.534678 4.181508 21 O 3.587450 4.545837 4.085333 5.449964 4.545837 22 O 3.266693 4.549835 3.098159 5.159399 5.167186 23 O 4.735727 5.167186 5.580621 6.159838 4.549835 6 7 8 9 10 6 C 0.000000 7 H 2.216319 0.000000 8 H 1.106598 2.505438 0.000000 9 C 2.511249 3.974087 3.501038 0.000000 10 H 3.277837 4.431363 4.206691 1.122049 0.000000 11 H 3.264531 4.951323 4.168498 1.124756 1.801400 12 C 1.506226 3.450211 2.203976 1.522697 2.176607 13 H 2.164830 3.715059 2.567945 2.176607 2.284516 14 H 2.146366 4.322900 2.507614 2.177021 2.908200 15 C 2.753697 3.784568 3.621335 2.712529 3.742403 16 C 1.902055 3.240910 2.418141 3.103984 4.173924 17 H 3.543639 4.000878 4.383013 3.567558 4.480134 18 H 2.387251 3.066012 2.577109 4.082387 5.097101 19 C 2.696724 4.534678 2.930935 3.479512 4.569728 20 C 3.649433 5.136863 4.435186 2.938553 3.958974 21 O 3.587450 5.449964 4.085333 3.346855 4.399399 22 O 4.735727 6.159838 5.580621 3.473530 4.300777 23 O 3.266693 5.159399 3.098159 4.337759 5.350221 11 12 13 14 15 11 H 0.000000 12 C 2.177021 0.000000 13 H 2.908200 1.122049 0.000000 14 H 2.281704 1.124756 1.801400 0.000000 15 C 2.819937 3.103984 4.173924 3.371039 0.000000 16 C 3.371039 2.712529 3.742403 2.819937 1.495310 17 H 3.729967 4.082387 5.097101 4.451316 1.101597 18 H 4.451316 3.567558 4.480134 3.729967 2.254128 19 C 3.340948 2.938553 3.958974 2.441189 2.377448 20 C 2.441189 3.479512 4.569728 3.340948 1.497595 21 O 2.781694 3.346855 4.399399 2.781694 2.387776 22 O 2.720857 4.337759 5.350221 4.185545 2.498972 23 O 4.185545 3.473530 4.300777 2.720857 3.588061 16 17 18 19 20 16 C 0.000000 17 H 2.254128 0.000000 18 H 1.101597 2.586472 0.000000 19 C 1.497595 3.291057 2.221175 0.000000 20 C 2.377448 2.221175 3.291057 2.280108 0.000000 21 O 2.387776 3.288968 3.288968 1.406879 1.406879 22 O 3.588061 2.926101 4.475372 3.405963 1.221450 23 O 2.498972 4.475372 2.926101 1.221450 3.405963 21 22 23 21 O 0.000000 22 O 2.230601 0.000000 23 O 2.230601 4.433408 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2394582 0.8978624 0.6824644 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 472.4273576280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000114 0.000124 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 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) = -0.869368360482E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.05D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027814412 -0.043231163 -0.013156746 2 6 0.003171455 0.002977199 -0.003106300 3 1 0.000660654 -0.000708874 -0.000671921 4 1 -0.002885631 0.002105511 0.000754105 5 6 0.003171455 0.002977199 0.003106300 6 6 0.027814412 -0.043231163 0.013156746 7 1 -0.002885631 0.002105511 -0.000754105 8 1 0.000660654 -0.000708874 0.000671921 9 6 0.003286389 -0.000711080 0.000007619 10 1 0.001859876 0.001063645 0.000448153 11 1 -0.001103956 0.000391291 -0.000103174 12 6 0.003286389 -0.000711080 -0.000007619 13 1 0.001859876 0.001063645 -0.000448153 14 1 -0.001103956 0.000391291 0.000103174 15 6 -0.035203627 0.036505797 0.012309002 16 6 -0.035203627 0.036505797 -0.012309002 17 1 -0.000077571 -0.001373185 -0.001938526 18 1 -0.000077571 -0.001373185 0.001938526 19 6 -0.002840491 0.004146605 -0.000172824 20 6 -0.002840491 0.004146605 0.000172824 21 8 0.007576909 0.001351890 0.000000000 22 8 0.001530036 -0.001841690 -0.001520995 23 8 0.001530036 -0.001841690 0.001520995 ------------------------------------------------------------------- Cartesian Forces: Max 0.043231163 RMS 0.012818162 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 = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002299008 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 1.85721 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067691 1.303176 1.320878 2 6 0 0.670965 2.387974 0.675484 3 1 0 -0.020737 1.262758 2.426821 4 1 0 1.293165 3.058788 1.280595 5 6 0 0.670965 2.387974 -0.675484 6 6 0 -0.067691 1.303176 -1.320878 7 1 0 1.293165 3.058788 -1.280595 8 1 0 -0.020737 1.262758 -2.426821 9 6 0 -1.443249 1.031179 0.761344 10 1 0 -2.175874 1.789079 1.144258 11 1 0 -1.787727 0.029940 1.140486 12 6 0 -1.443249 1.031179 -0.761344 13 1 0 -2.175874 1.789079 -1.144258 14 1 0 -1.787727 0.029940 -1.140486 15 6 0 0.991699 -0.120119 0.752040 16 6 0 0.991699 -0.120119 -0.752040 17 1 0 1.943403 0.045384 1.284944 18 1 0 1.943403 0.045384 -1.284944 19 6 0 0.228585 -1.351842 -1.140116 20 6 0 0.228585 -1.351842 1.140116 21 8 0 -0.268261 -2.008398 0.000000 22 8 0 -0.104076 -1.824124 2.216266 23 8 0 -0.104076 -1.824124 -2.216266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462510 0.000000 3 H 1.107677 2.193569 0.000000 4 H 2.221649 1.096942 2.503177 0.000000 5 C 2.389113 1.350968 3.371774 2.159483 0.000000 6 C 2.641755 2.389113 3.748210 3.420784 1.462510 7 H 3.420784 2.159483 4.324002 2.561189 1.096942 8 H 3.748210 3.371774 4.853642 4.324002 2.193569 9 C 1.509708 2.513596 2.202494 3.445109 2.894006 10 H 2.170653 2.946680 2.562537 3.696617 3.431419 11 H 2.147602 3.438273 2.509333 4.322666 3.860472 12 C 2.510336 2.894006 3.498795 3.970978 2.513596 13 H 3.279853 3.431419 4.204074 4.418858 2.946680 14 H 3.261589 3.860472 4.167466 4.952519 3.438273 15 C 1.863237 2.529677 2.396303 3.236618 2.903658 16 C 2.728564 2.903658 3.611445 3.785226 2.529677 17 H 2.372305 2.734643 2.577543 3.082764 3.309095 18 H 3.523755 3.309095 4.372304 4.010661 2.734643 19 C 3.632270 4.180709 4.429597 5.142647 3.794444 20 C 2.677605 3.794444 2.924706 4.539462 4.180709 21 O 3.570919 4.546044 4.080587 5.454754 4.546044 22 O 3.253159 4.551535 3.095177 5.164357 5.167657 23 O 4.721515 5.167657 5.576203 6.166290 4.551535 6 7 8 9 10 6 C 0.000000 7 H 2.221649 0.000000 8 H 1.107677 2.503177 0.000000 9 C 2.510336 3.970978 3.498795 0.000000 10 H 3.279853 4.418858 4.204074 1.121506 0.000000 11 H 3.261589 4.952519 4.167466 1.124675 1.801456 12 C 1.509708 3.445109 2.202494 1.522688 2.177722 13 H 2.170653 3.696617 2.562537 2.177722 2.288516 14 H 2.147602 4.322666 2.509333 2.176719 2.909517 15 C 2.728564 3.785226 3.611445 2.693427 3.719193 16 C 1.863237 3.236618 2.396303 3.089465 4.156261 17 H 3.523755 4.010661 4.372304 3.565860 4.475345 18 H 2.372305 3.082764 2.577543 4.077806 5.090181 19 C 2.677605 4.539462 2.924706 3.476977 4.567841 20 C 3.632270 5.142647 4.429597 2.935521 3.955606 21 O 3.570919 5.454754 4.080587 3.346531 4.401039 22 O 4.721515 6.166290 5.576203 3.473174 4.300789 23 O 3.253159 5.164357 3.095177 4.337315 5.351701 11 12 13 14 15 11 H 0.000000 12 C 2.176719 0.000000 13 H 2.909517 1.121506 0.000000 14 H 2.280973 1.124675 1.801456 0.000000 15 C 2.810448 3.089465 4.156261 3.365915 0.000000 16 C 3.365915 2.693427 3.719193 2.810448 1.504080 17 H 3.733957 4.077806 5.090181 4.450200 1.103231 18 H 4.450200 3.565860 4.475345 3.733957 2.254426 19 C 3.343049 2.935521 3.955606 2.444347 2.383220 20 C 2.444347 3.476977 4.567841 3.343049 1.500029 21 O 2.786450 3.346531 4.401039 2.786450 2.391372 22 O 2.725717 4.337315 5.351701 4.188080 2.499662 23 O 4.188080 3.473174 4.300789 2.725717 3.593772 16 17 18 19 20 16 C 0.000000 17 H 2.254426 0.000000 18 H 1.103231 2.569888 0.000000 19 C 1.500029 3.282340 2.216713 0.000000 20 C 2.383220 2.216713 3.282340 2.280232 0.000000 21 O 2.391372 3.280329 3.280329 1.406338 1.406338 22 O 3.593772 2.924823 4.466061 3.405732 1.221398 23 O 2.499662 4.466061 2.924823 1.221398 3.405732 21 22 23 21 O 0.000000 22 O 2.229966 0.000000 23 O 2.229966 4.432532 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2430943 0.9007503 0.6835773 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 472.8014519759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000129 0.000144 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 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) = -0.954991117663E-01 A.U. after 12 cycles NFock= 11 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=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029620287 -0.044730399 -0.014078052 2 6 0.002742994 0.002374715 -0.002547148 3 1 0.000766390 -0.000867309 -0.000756251 4 1 -0.003089623 0.002120391 0.000791635 5 6 0.002742994 0.002374715 0.002547148 6 6 0.029620287 -0.044730399 0.014078052 7 1 -0.003089623 0.002120391 -0.000791635 8 1 0.000766390 -0.000867309 0.000756251 9 6 0.004242044 -0.001022139 -0.000020254 10 1 0.002115778 0.001167672 0.000471636 11 1 -0.001170819 0.000448864 -0.000069148 12 6 0.004242044 -0.001022139 0.000020254 13 1 0.002115778 0.001167672 -0.000471636 14 1 -0.001170819 0.000448864 0.000069148 15 6 -0.037307517 0.038021719 0.011915302 16 6 -0.037307517 0.038021719 -0.011915302 17 1 -0.000372802 -0.001092392 -0.001998655 18 1 -0.000372802 -0.001092392 0.001998655 19 6 -0.003673041 0.004951497 -0.000162139 20 6 -0.003673041 0.004951497 0.000162139 21 8 0.008480554 0.001283525 0.000000000 22 8 0.001886033 -0.002014381 -0.001697217 23 8 0.001886033 -0.002014381 0.001697217 ------------------------------------------------------------------- Cartesian Forces: Max 0.044730399 RMS 0.013415748 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 = 0.000003650 at pt 19 Maximum DWI gradient std dev = 0.001799889 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.12254 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057118 1.287382 1.315841 2 6 0 0.671843 2.388698 0.674648 3 1 0 -0.017348 1.258855 2.423609 4 1 0 1.280081 3.067707 1.284050 5 6 0 0.671843 2.388698 -0.674648 6 6 0 -0.057118 1.287382 -1.315841 7 1 0 1.280081 3.067707 -1.284050 8 1 0 -0.017348 1.258855 -2.423609 9 6 0 -1.441604 1.030773 0.761330 10 1 0 -2.166642 1.794157 1.146262 11 1 0 -1.792699 0.031886 1.140286 12 6 0 -1.441604 1.030773 -0.761330 13 1 0 -2.166642 1.794157 -1.146262 14 1 0 -1.792699 0.031886 -1.140286 15 6 0 0.978362 -0.106671 0.756113 16 6 0 0.978362 -0.106671 -0.756113 17 1 0 1.941613 0.041442 1.276724 18 1 0 1.941613 0.041442 -1.276724 19 6 0 0.227162 -1.349983 -1.140172 20 6 0 0.227162 -1.349983 1.140172 21 8 0 -0.265932 -2.008072 0.000000 22 8 0 -0.103536 -1.824670 2.215801 23 8 0 -0.103536 -1.824670 -2.215801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468131 0.000000 3 H 1.108848 2.193261 0.000000 4 H 2.226807 1.096530 2.500772 0.000000 5 C 2.388792 1.349296 3.369084 2.160441 0.000000 6 C 2.631683 2.388792 3.739770 3.423024 1.468131 7 H 3.423024 2.160441 4.324581 2.568100 1.096530 8 H 3.739770 3.369084 4.847217 4.324581 2.193261 9 C 1.513319 2.513590 2.200840 3.439464 2.893554 10 H 2.176160 2.938178 2.556879 3.677066 3.424352 11 H 2.149263 3.441707 2.510825 4.321904 3.862967 12 C 2.509441 2.893554 3.496336 3.967399 2.513590 13 H 3.281595 3.424352 4.201189 4.405479 2.938178 14 H 3.258999 3.862967 4.166374 4.953342 3.441707 15 C 1.824527 2.515443 2.374161 3.232093 2.892731 16 C 2.703442 2.892731 3.600934 3.785495 2.515443 17 H 2.355594 2.735768 2.575843 3.097735 3.306022 18 H 3.502669 3.306022 4.360285 4.019138 2.735768 19 C 3.615039 4.179599 4.423386 5.147958 3.793704 20 C 2.658452 3.793704 2.917709 4.543713 4.179599 21 O 3.554583 4.546005 4.075351 5.459164 4.546005 22 O 3.239899 4.552893 3.091720 5.168937 5.168014 23 O 4.707390 5.168014 5.571326 6.172414 4.552893 6 7 8 9 10 6 C 0.000000 7 H 2.226807 0.000000 8 H 1.108848 2.500772 0.000000 9 C 2.509441 3.967399 3.496336 0.000000 10 H 3.281595 4.405479 4.201189 1.120985 0.000000 11 H 3.258999 4.953342 4.166374 1.124566 1.801519 12 C 1.513319 3.439464 2.200840 1.522661 2.178840 13 H 2.176160 3.677066 2.556879 2.178840 2.292524 14 H 2.149263 4.321904 2.510825 2.176508 2.910968 15 C 2.703442 3.785495 3.600934 2.673956 3.695459 16 C 1.824527 3.232093 2.374161 3.074516 4.138022 17 H 3.502669 4.019138 4.360285 3.562383 4.468422 18 H 2.355594 3.097735 2.575843 4.071683 5.081401 19 C 2.658452 4.543713 2.917709 3.473973 4.565489 20 C 3.615039 5.147958 4.423386 2.931944 3.951702 21 O 3.554583 5.459164 4.075351 3.346103 4.402677 22 O 4.707390 6.172414 5.571326 3.472673 4.300724 23 O 3.239899 5.168937 3.091720 4.336737 5.353109 11 12 13 14 15 11 H 0.000000 12 C 2.176508 0.000000 13 H 2.910968 1.120985 0.000000 14 H 2.280573 1.124566 1.801519 0.000000 15 C 2.800994 3.074516 4.138022 3.360701 0.000000 16 C 3.360701 2.673956 3.695459 2.800994 1.512226 17 H 3.736816 4.071683 5.081401 4.448272 1.104910 18 H 4.448272 3.562383 4.468422 3.736816 2.254377 19 C 3.345129 2.931944 3.951702 2.447325 2.388728 20 C 2.447325 3.473973 4.565489 3.345129 1.502541 21 O 2.791541 3.346103 4.402677 2.791541 2.394850 22 O 2.730715 4.336737 5.353109 4.190870 2.500543 23 O 4.190870 3.472673 4.300724 2.730715 3.599208 16 17 18 19 20 16 C 0.000000 17 H 2.254377 0.000000 18 H 1.104910 2.553448 0.000000 19 C 1.502541 3.273651 2.212251 0.000000 20 C 2.388728 2.212251 3.273651 2.280343 0.000000 21 O 2.394850 3.271665 3.271665 1.405779 1.405779 22 O 3.599208 2.923504 4.456763 3.405472 1.221338 23 O 2.500543 4.456763 2.923504 1.221338 3.405472 21 22 23 21 O 0.000000 22 O 2.229301 0.000000 23 O 2.229301 4.431601 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2469193 0.9037422 0.6847157 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 473.1995954706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000141 0.000162 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000014 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) = -0.104382212542 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030809539 -0.045442023 -0.014669485 2 6 0.002298635 0.001776937 -0.002078193 3 1 0.000861745 -0.001007040 -0.000820462 4 1 -0.003258723 0.002098537 0.000818458 5 6 0.002298635 0.001776937 0.002078193 6 6 0.030809539 -0.045442023 0.014669485 7 1 -0.003258723 0.002098537 -0.000818458 8 1 0.000861745 -0.001007040 0.000820462 9 6 0.005160995 -0.001304312 -0.000046607 10 1 0.002345411 0.001254111 0.000484204 11 1 -0.001215752 0.000503905 -0.000030484 12 6 0.005160995 -0.001304312 0.000046607 13 1 0.002345411 0.001254111 -0.000484204 14 1 -0.001215752 0.000503905 0.000030484 15 6 -0.038780849 0.038776523 0.011415521 16 6 -0.038780849 0.038776523 -0.011415521 17 1 -0.000639126 -0.000821226 -0.002032772 18 1 -0.000639126 -0.000821226 0.002032772 19 6 -0.004469965 0.005709689 -0.000147538 20 6 -0.004469965 0.005709689 0.000147538 21 8 0.009305778 0.001213705 0.000000000 22 8 0.002235203 -0.002151953 -0.001850001 23 8 0.002235203 -0.002151953 0.001850001 ------------------------------------------------------------------- Cartesian Forces: Max 0.045442023 RMS 0.013779266 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 = 0.000004396 at pt 28 Maximum DWI gradient std dev = 0.001494201 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.38787 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046439 1.271776 1.310755 2 6 0 0.672549 2.389206 0.673980 3 1 0 -0.013657 1.254498 2.420232 4 1 0 1.266606 3.076316 1.287533 5 6 0 0.672549 2.389206 -0.673980 6 6 0 -0.046439 1.271776 -1.310755 7 1 0 1.266606 3.076316 -1.287533 8 1 0 -0.013657 1.254498 -2.420232 9 6 0 -1.439685 1.030283 0.761308 10 1 0 -2.156703 1.799467 1.148261 11 1 0 -1.797726 0.034014 1.140254 12 6 0 -1.439685 1.030283 -0.761308 13 1 0 -2.156703 1.799467 -1.148261 14 1 0 -1.797726 0.034014 -1.140254 15 6 0 0.964883 -0.093346 0.759921 16 6 0 0.964883 -0.093346 -0.759921 17 1 0 1.938802 0.038623 1.268534 18 1 0 1.938802 0.038623 -1.268534 19 6 0 0.225499 -1.347909 -1.140222 20 6 0 0.225499 -1.347909 1.140222 21 8 0 -0.263444 -2.007771 0.000000 22 8 0 -0.102918 -1.825237 2.215308 23 8 0 -0.102918 -1.825237 -2.215308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473457 0.000000 3 H 1.110095 2.192678 0.000000 4 H 2.231813 1.096116 2.498219 0.000000 5 C 2.388466 1.347960 3.366391 2.161610 0.000000 6 C 2.621511 2.388466 3.731172 3.425135 1.473457 7 H 3.425135 2.161610 4.324999 2.575065 1.096116 8 H 3.731172 3.366391 4.840464 4.324999 2.192678 9 C 1.517018 2.513131 2.199058 3.433245 2.892794 10 H 2.181302 2.928721 2.550990 3.656335 3.416581 11 H 2.151309 3.444793 2.512136 4.320581 3.865311 12 C 2.508565 2.892794 3.493712 3.963333 2.513131 13 H 3.283053 3.416581 4.198069 4.391182 2.928721 14 H 3.256764 3.865311 4.165279 4.953774 3.444793 15 C 1.785986 2.501181 2.351777 3.227409 2.881769 16 C 2.678438 2.881769 3.589930 3.785480 2.501181 17 H 2.337441 2.735348 2.572325 3.111235 3.301817 18 H 3.480601 3.301817 4.347119 4.026525 2.735348 19 C 3.597776 4.178183 4.416622 5.152831 3.792527 20 C 2.639277 3.792527 2.910008 4.547458 4.178183 21 O 3.538446 4.545738 4.069683 5.463216 4.545738 22 O 3.226902 4.553962 3.087836 5.173160 5.168256 23 O 4.693379 5.168256 5.566055 6.178245 4.553962 6 7 8 9 10 6 C 0.000000 7 H 2.231813 0.000000 8 H 1.110095 2.498219 0.000000 9 C 2.508565 3.963333 3.493712 0.000000 10 H 3.283053 4.391182 4.198069 1.120488 0.000000 11 H 3.256764 4.953774 4.165279 1.124431 1.801598 12 C 1.517018 3.433245 2.199058 1.522616 2.179957 13 H 2.181302 3.656335 2.550990 2.179957 2.296521 14 H 2.151309 4.320581 2.512136 2.176393 2.912557 15 C 2.678438 3.785480 3.589930 2.654145 3.671219 16 C 1.785986 3.227409 2.351777 3.059187 4.119248 17 H 3.480601 4.026525 4.347119 3.557364 4.459619 18 H 2.337441 3.111235 2.572325 4.064212 5.070960 19 C 2.639277 4.547458 2.910008 3.470512 4.562677 20 C 3.597776 5.152831 4.416622 2.927834 3.947269 21 O 3.538446 5.463216 4.069683 3.345580 4.404316 22 O 4.693379 6.178245 5.566055 3.472039 4.300594 23 O 3.226902 5.173160 3.087836 4.336033 5.354448 11 12 13 14 15 11 H 0.000000 12 C 2.176393 0.000000 13 H 2.912557 1.120488 0.000000 14 H 2.280509 1.124431 1.801598 0.000000 15 C 2.791573 3.059187 4.119248 3.355428 0.000000 16 C 3.355428 2.654145 3.671219 2.791573 1.519843 17 H 3.738732 4.064212 5.070960 4.445663 1.106626 18 H 4.445663 3.557364 4.459619 3.738732 2.254011 19 C 3.347196 2.927834 3.947269 2.450133 2.393984 20 C 2.450133 3.470512 4.562677 3.347196 1.505073 21 O 2.796978 3.345580 4.404316 2.796978 2.398185 22 O 2.735860 4.336033 5.354448 4.193923 2.501559 23 O 4.193923 3.472039 4.300594 2.735860 3.604391 16 17 18 19 20 16 C 0.000000 17 H 2.254011 0.000000 18 H 1.106626 2.537068 0.000000 19 C 1.505073 3.264963 2.207791 0.000000 20 C 2.393984 2.207791 3.264963 2.280443 0.000000 21 O 2.398185 3.262943 3.262943 1.405200 1.405200 22 O 3.604391 2.922153 4.447443 3.405184 1.221274 23 O 2.501559 4.447443 2.922153 1.221274 3.405184 21 22 23 21 O 0.000000 22 O 2.228604 0.000000 23 O 2.228604 4.430616 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2509175 0.9068281 0.6858739 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 473.6199723018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000149 0.000177 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.113419436387 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-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 6 0.031233789 -0.045167839 -0.014838376 2 6 0.001845655 0.001205494 -0.001682615 3 1 0.000942999 -0.001122187 -0.000858435 4 1 -0.003392366 0.002045667 0.000834683 5 6 0.001845655 0.001205494 0.001682615 6 6 0.031233789 -0.045167839 0.014838376 7 1 -0.003392366 0.002045667 -0.000834683 8 1 0.000942999 -0.001122187 0.000858435 9 6 0.006006361 -0.001540511 -0.000070340 10 1 0.002541804 0.001322244 0.000485302 11 1 -0.001239015 0.000555806 0.000010839 12 6 0.006006361 -0.001540511 0.000070340 13 1 0.002541804 0.001322244 -0.000485302 14 1 -0.001239015 0.000555806 -0.000010839 15 6 -0.039449696 0.038577056 0.010757124 16 6 -0.039449696 0.038577056 -0.010757124 17 1 -0.000863443 -0.000575383 -0.002042530 18 1 -0.000863443 -0.000575383 0.002042530 19 6 -0.005213527 0.006385884 -0.000133809 20 6 -0.005213527 0.006385884 0.000133809 21 8 0.010039845 0.001141942 0.000000000 22 8 0.002567515 -0.002257202 -0.001974236 23 8 0.002567515 -0.002257202 0.001974236 ------------------------------------------------------------------- Cartesian Forces: Max 0.045167839 RMS 0.013843448 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= -0.0026571054 Current lowest Hessian eigenvalue = 0.0002960111 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005544 at pt 28 Maximum DWI gradient std dev = 0.001350370 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.65321 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035697 1.256367 1.305663 2 6 0 0.673101 2.389525 0.673438 3 1 0 -0.009646 1.249704 2.416739 4 1 0 1.252581 3.084707 1.291082 5 6 0 0.673101 2.389525 -0.673438 6 6 0 -0.035697 1.256367 -1.305663 7 1 0 1.252581 3.084707 -1.291082 8 1 0 -0.009646 1.249704 -2.416739 9 6 0 -1.437478 1.029720 0.761278 10 1 0 -2.145987 1.805056 1.150251 11 1 0 -1.802834 0.036358 1.140396 12 6 0 -1.437478 1.029720 -0.761278 13 1 0 -2.145987 1.805056 -1.150251 14 1 0 -1.802834 0.036358 -1.140396 15 6 0 0.951255 -0.080196 0.763492 16 6 0 0.951255 -0.080196 -0.763492 17 1 0 1.935125 0.036724 1.260291 18 1 0 1.935125 0.036724 -1.260291 19 6 0 0.223582 -1.345609 -1.140268 20 6 0 0.223582 -1.345609 1.140268 21 8 0 -0.260764 -2.007488 0.000000 22 8 0 -0.102214 -1.825832 2.214785 23 8 0 -0.102214 -1.825832 -2.214785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478563 0.000000 3 H 1.111401 2.191901 0.000000 4 H 2.236672 1.095700 2.495508 0.000000 5 C 2.388155 1.346877 3.363708 2.162965 0.000000 6 C 2.611327 2.388155 3.722500 3.427182 1.478563 7 H 3.427182 2.162965 4.325320 2.582164 1.095700 8 H 3.722500 3.363708 4.833479 4.325320 2.191901 9 C 1.520761 2.512236 2.197191 3.426381 2.891717 10 H 2.185987 2.918255 2.544870 3.634227 3.408035 11 H 2.153720 3.447564 2.513322 4.318646 3.867512 12 C 2.507710 2.891717 3.490973 3.958734 2.512236 13 H 3.284190 3.408035 4.194733 4.375829 2.918255 14 H 3.254905 3.867512 4.164246 4.953795 3.447564 15 C 1.747691 2.486966 2.329204 3.222695 2.870829 16 C 2.653654 2.870829 3.578525 3.785325 2.486966 17 H 2.318130 2.733637 2.567261 3.123622 3.296617 18 H 3.457715 3.296617 4.332899 4.033060 2.733637 19 C 3.580515 4.176461 4.409348 5.157325 3.790939 20 C 2.620088 3.790939 2.901625 4.550746 4.176461 21 O 3.522522 4.545255 4.063618 5.466951 4.545255 22 O 3.214168 4.554788 3.083550 5.177074 5.168382 23 O 4.679522 5.168382 5.560441 6.183847 4.554788 6 7 8 9 10 6 C 0.000000 7 H 2.236672 0.000000 8 H 1.111401 2.495508 0.000000 9 C 2.507710 3.958734 3.490973 0.000000 10 H 3.284190 4.375829 4.194733 1.120014 0.000000 11 H 3.254905 4.953795 4.164246 1.124270 1.801706 12 C 1.520761 3.426381 2.197191 1.522557 2.181072 13 H 2.185987 3.634227 2.544870 2.181072 2.300502 14 H 2.153720 4.318646 2.513322 2.176378 2.914294 15 C 2.653654 3.785325 3.578525 2.634002 3.646460 16 C 1.747691 3.222695 2.329204 3.043499 4.099939 17 H 3.457715 4.033060 4.332899 3.550987 4.449111 18 H 2.318130 3.123622 2.567261 4.055520 5.058971 19 C 2.620088 4.550746 2.901625 3.466581 4.559389 20 C 3.580515 5.157325 4.409348 2.923173 3.942289 21 O 3.522522 5.466951 4.063618 3.344971 4.405977 22 O 4.679522 6.183847 5.560441 3.471280 4.300417 23 O 3.214168 5.177074 3.083550 4.335211 5.355728 11 12 13 14 15 11 H 0.000000 12 C 2.176378 0.000000 13 H 2.914294 1.120014 0.000000 14 H 2.280793 1.124270 1.801706 0.000000 15 C 2.782202 3.043499 4.099939 3.350132 0.000000 16 C 3.350132 2.634002 3.646460 2.782202 1.526984 17 H 3.739882 4.055520 5.058971 4.442482 1.108369 18 H 4.442482 3.550987 4.449111 3.739882 2.253302 19 C 3.349272 2.923173 3.942289 2.452793 2.398975 20 C 2.452793 3.466581 4.559389 3.349272 1.507561 21 O 2.802818 3.344971 4.405977 2.802818 2.401325 22 O 2.741199 4.335211 5.355728 4.197273 2.502657 23 O 4.197273 3.471280 4.300417 2.741199 3.609318 16 17 18 19 20 16 C 0.000000 17 H 2.253302 0.000000 18 H 1.108369 2.520583 0.000000 19 C 1.507561 3.256212 2.203323 0.000000 20 C 2.398975 2.203323 3.256212 2.280537 0.000000 21 O 2.401325 3.254085 3.254085 1.404594 1.404594 22 O 3.609318 2.920775 4.438020 3.404870 1.221205 23 O 2.502657 4.438020 2.920775 1.221205 3.404870 21 22 23 21 O 0.000000 22 O 2.227871 0.000000 23 O 2.227871 4.429569 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2550844 0.9100023 0.6870459 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 474.0616864309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000157 0.000192 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.122395222240 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030700029 -0.043631680 -0.014466684 2 6 0.001382043 0.000678591 -0.001342117 3 1 0.001006065 -0.001206498 -0.000862219 4 1 -0.003485363 0.001964372 0.000838009 5 6 0.001382043 0.000678591 0.001342117 6 6 0.030700029 -0.043631680 0.014466684 7 1 -0.003485363 0.001964372 -0.000838009 8 1 0.001006065 -0.001206498 0.000862219 9 6 0.006739329 -0.001710054 -0.000089328 10 1 0.002694751 0.001370168 0.000472747 11 1 -0.001239211 0.000603772 0.000053428 12 6 0.006739329 -0.001710054 0.000089328 13 1 0.002694751 0.001370168 -0.000472747 14 1 -0.001239211 0.000603772 -0.000053428 15 6 -0.039078485 0.037163448 0.009855424 16 6 -0.039078485 0.037163448 -0.009855424 17 1 -0.001033779 -0.000365627 -0.002024631 18 1 -0.001033779 -0.000365627 0.002024631 19 6 -0.005886955 0.006938666 -0.000126023 20 6 -0.005886955 0.006938666 0.000126023 21 8 0.010659925 0.001056603 0.000000000 22 8 0.002871614 -0.002333461 -0.002061376 23 8 0.002871614 -0.002333461 0.002061376 ------------------------------------------------------------------- Cartesian Forces: Max 0.043631680 RMS 0.013521879 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 = 0.000006943 at pt 19 Maximum DWI gradient std dev = 0.001363223 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 2.91854 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024930 1.241183 1.300621 2 6 0 0.673502 2.389676 0.672993 3 1 0 -0.005263 1.244449 2.413184 4 1 0 1.237737 3.093023 1.294753 5 6 0 0.673502 2.389676 -0.672993 6 6 0 -0.024930 1.241183 -1.300621 7 1 0 1.237737 3.093023 -1.294753 8 1 0 -0.005263 1.244449 -2.413184 9 6 0 -1.434951 1.029090 0.761242 10 1 0 -2.134339 1.811020 1.152230 11 1 0 -1.808086 0.038979 1.140728 12 6 0 -1.434951 1.029090 -0.761242 13 1 0 -2.134339 1.811020 -1.152230 14 1 0 -1.808086 0.038979 -1.140728 15 6 0 0.937461 -0.067301 0.766823 16 6 0 0.937461 -0.067301 -0.766823 17 1 0 1.930698 0.035553 1.251874 18 1 0 1.930698 0.035553 -1.251874 19 6 0 0.221365 -1.343053 -1.140316 20 6 0 0.221365 -1.343053 1.140316 21 8 0 -0.257835 -2.007222 0.000000 22 8 0 -0.101407 -1.826467 2.214225 23 8 0 -0.101407 -1.826467 -2.214225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483496 0.000000 3 H 1.112741 2.191011 0.000000 4 H 2.241355 1.095282 2.492621 0.000000 5 C 2.387886 1.345986 3.361064 2.164505 0.000000 6 C 2.601243 2.387886 3.713858 3.429228 1.483496 7 H 3.429228 2.164505 4.325629 2.589506 1.095282 8 H 3.713858 3.361064 4.826367 4.325629 2.191011 9 C 1.524491 2.510888 2.195290 3.418730 2.890294 10 H 2.190054 2.906627 2.538498 3.610365 3.398566 11 H 2.156503 3.450048 2.514453 4.316010 3.869579 12 C 2.506875 2.890294 3.488175 3.953504 2.510888 13 H 3.284935 3.398566 4.191198 4.359146 2.906627 14 H 3.253479 3.869579 4.163366 4.953361 3.450048 15 C 1.709757 2.472895 2.306495 3.218154 2.859978 16 C 2.629192 2.859978 3.566771 3.785222 2.472895 17 H 2.297913 2.730849 2.560862 3.135308 3.290524 18 H 3.434132 3.290524 4.317641 4.039013 2.730849 19 C 3.563301 4.174420 4.401578 5.161525 3.788942 20 C 2.600891 3.788942 2.892528 4.553639 4.174420 21 O 3.506850 4.544559 4.057168 5.470431 4.544559 22 O 3.201717 4.555407 3.078856 5.180744 5.168401 23 O 4.665883 5.168401 5.554519 6.189314 4.555407 6 7 8 9 10 6 C 0.000000 7 H 2.241355 0.000000 8 H 1.112741 2.492621 0.000000 9 C 2.506875 3.953504 3.488175 0.000000 10 H 3.284935 4.359146 4.191198 1.119568 0.000000 11 H 3.253479 4.953361 4.163366 1.124081 1.801862 12 C 1.524491 3.418730 2.195290 1.522483 2.182186 13 H 2.190054 3.610365 2.538498 2.182186 2.304460 14 H 2.156503 4.316010 2.514453 2.176474 2.916201 15 C 2.629192 3.785222 3.566771 2.613512 3.621130 16 C 1.709757 3.218154 2.306495 3.027440 4.080050 17 H 3.434132 4.039013 4.317641 3.543364 4.436974 18 H 2.297913 3.135308 2.560862 4.045658 5.045446 19 C 2.600891 4.553639 2.892528 3.462133 4.555577 20 C 3.563301 5.161525 4.401578 2.917900 3.936707 21 O 3.506850 5.470431 4.057168 3.344290 4.407707 22 O 4.665883 6.189314 5.554519 3.470404 4.300228 23 O 3.201717 5.180744 3.078856 4.334275 5.356972 11 12 13 14 15 11 H 0.000000 12 C 2.176474 0.000000 13 H 2.916201 1.119568 0.000000 14 H 2.281456 1.124081 1.801862 0.000000 15 C 2.772928 3.027440 4.080050 3.344858 0.000000 16 C 3.344858 2.613512 3.621130 2.772928 1.533646 17 H 3.740437 4.045658 5.045446 4.438813 1.110123 18 H 4.438813 3.543364 4.436974 3.740437 2.252163 19 C 3.351394 2.917900 3.936707 2.455337 2.403647 20 C 2.455337 3.462133 4.555577 3.351394 1.509913 21 O 2.809177 3.344290 4.407707 2.809177 2.404173 22 O 2.746823 4.334275 5.356972 4.200994 2.503774 23 O 4.200994 3.470404 4.300228 2.746823 3.613940 16 17 18 19 20 16 C 0.000000 17 H 2.252163 0.000000 18 H 1.110123 2.503749 0.000000 19 C 1.509913 3.247299 2.198823 0.000000 20 C 2.403647 2.198823 3.247299 2.280632 0.000000 21 O 2.404173 3.244965 3.244965 1.403949 1.403949 22 O 3.613940 2.919364 4.428364 3.404529 1.221127 23 O 2.503774 4.428364 2.919364 1.221127 3.404529 21 22 23 21 O 0.000000 22 O 2.227091 0.000000 23 O 2.227091 4.428450 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2594291 0.9132640 0.6882248 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 474.5249308909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000165 0.000209 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 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) = -0.131035578217 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.88D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028995766 -0.040521935 -0.013423088 2 6 0.000900105 0.000217903 -0.001040820 3 1 0.001045627 -0.001251652 -0.000822088 4 1 -0.003526997 0.001854717 0.000823275 5 6 0.000900105 0.000217903 0.001040820 6 6 0.028995766 -0.040521935 0.013423088 7 1 -0.003526997 0.001854717 -0.000823275 8 1 0.001045627 -0.001251652 0.000822088 9 6 0.007312863 -0.001784460 -0.000099601 10 1 0.002788855 0.001393985 0.000442410 11 1 -0.001212861 0.000646546 0.000096085 12 6 0.007312863 -0.001784460 0.000099601 13 1 0.002788855 0.001393985 -0.000442410 14 1 -0.001212861 0.000646546 -0.000096085 15 6 -0.037393785 0.034249988 0.008616016 16 6 -0.037393785 0.034249988 -0.008616016 17 1 -0.001137193 -0.000201116 -0.001970991 18 1 -0.001137193 -0.000201116 0.001970991 19 6 -0.006468784 0.007313824 -0.000129752 20 6 -0.006468784 0.007313824 0.000129752 21 8 0.011127832 0.000933134 0.000000000 22 8 0.003132489 -0.002384367 -0.002097476 23 8 0.003132489 -0.002384367 0.002097476 ------------------------------------------------------------------- Cartesian Forces: Max 0.040521935 RMS 0.012719601 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 = 0.000008432 at pt 19 Maximum DWI gradient std dev = 0.001560990 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18388 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014182 1.226288 1.295711 2 6 0 0.673742 2.389675 0.672623 3 1 0 -0.000403 1.238664 2.409639 4 1 0 1.221638 3.101477 1.298621 5 6 0 0.673742 2.389675 -0.672623 6 6 0 -0.014182 1.226288 -1.295711 7 1 0 1.221638 3.101477 -1.298621 8 1 0 -0.000403 1.238664 -2.409639 9 6 0 -1.432030 1.028403 0.761200 10 1 0 -2.121483 1.817536 1.154184 11 1 0 -1.813581 0.041990 1.141286 12 6 0 -1.432030 1.028403 -0.761200 13 1 0 -2.121483 1.817536 -1.154184 14 1 0 -1.813581 0.041990 -1.141286 15 6 0 0.923471 -0.054786 0.769876 16 6 0 0.923471 -0.054786 -0.769876 17 1 0 1.925598 0.034921 1.243111 18 1 0 1.925598 0.034921 -1.243111 19 6 0 0.218761 -1.340185 -1.140372 20 6 0 0.218761 -1.340185 1.140372 21 8 0 -0.254557 -2.006982 0.000000 22 8 0 -0.100465 -1.827166 2.213619 23 8 0 -0.100465 -1.827166 -2.213619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488270 0.000000 3 H 1.114082 2.190096 0.000000 4 H 2.245794 1.094863 2.489541 0.000000 5 C 2.387687 1.345247 3.358517 2.166254 0.000000 6 C 2.591421 2.387687 3.705396 3.431347 1.488270 7 H 3.431347 2.166254 4.326043 2.597242 1.094863 8 H 3.705396 3.358517 4.819277 4.326043 2.190096 9 C 1.528121 2.509021 2.193425 3.410045 2.888458 10 H 2.193245 2.893532 2.531846 3.584107 3.387898 11 H 2.159687 3.452253 2.515624 4.312513 3.871520 12 C 2.506060 2.888458 3.485396 3.947461 2.509021 13 H 3.285160 3.387898 4.187470 4.340647 2.893532 14 H 3.252592 3.871520 4.162777 4.952389 3.452253 15 C 1.672378 2.459109 2.283720 3.214105 2.849309 16 C 2.605186 2.849309 3.554697 3.785443 2.459109 17 H 2.277031 2.727172 2.553285 3.146809 3.283603 18 H 3.409944 3.283603 4.301285 4.044716 2.727172 19 C 3.546202 4.172028 4.393299 5.165541 3.786509 20 C 2.581701 3.786509 2.882626 4.556223 4.172028 21 O 3.491516 4.543650 4.050330 5.473748 4.543650 22 O 3.189606 4.555855 3.073719 5.184274 5.168321 23 O 4.652572 5.168321 5.548319 6.194781 4.555855 6 7 8 9 10 6 C 0.000000 7 H 2.245794 0.000000 8 H 1.114082 2.489541 0.000000 9 C 2.506060 3.947461 3.485396 0.000000 10 H 3.285160 4.340647 4.187470 1.119157 0.000000 11 H 3.252592 4.952389 4.162777 1.123858 1.802092 12 C 1.528121 3.410045 2.193425 1.522401 2.183294 13 H 2.193245 3.584107 2.531846 2.183294 2.308368 14 H 2.159687 4.312513 2.515624 2.176705 2.918313 15 C 2.605186 3.785443 3.554697 2.592636 3.595140 16 C 1.672378 3.214105 2.283720 3.010960 4.059476 17 H 3.409944 4.044716 4.301285 3.534531 4.423177 18 H 2.277031 3.146809 2.553285 4.034592 5.030269 19 C 2.581701 4.556223 2.882626 3.457065 4.551147 20 C 3.546202 5.165541 4.393299 2.911888 3.930412 21 O 3.491516 5.473748 4.050330 3.343566 4.409591 22 O 4.652572 6.194781 5.548319 3.469418 4.300090 23 O 3.189606 5.184274 3.073719 4.333231 5.358215 11 12 13 14 15 11 H 0.000000 12 C 2.176705 0.000000 13 H 2.918313 1.119157 0.000000 14 H 2.282572 1.123858 1.802092 0.000000 15 C 2.763832 3.010960 4.059476 3.339665 0.000000 16 C 3.339665 2.592636 3.595140 2.763832 1.539752 17 H 3.740572 4.034592 5.030269 4.434733 1.111871 18 H 4.434733 3.534531 4.423177 3.740572 2.250427 19 C 3.353623 2.911888 3.930412 2.457809 2.407886 20 C 2.457809 3.457065 4.551147 3.353623 1.511997 21 O 2.816270 3.343566 4.409591 2.816270 2.406559 22 O 2.752891 4.333231 5.358215 4.205223 2.504829 23 O 4.205223 3.469418 4.300090 2.752891 3.618151 16 17 18 19 20 16 C 0.000000 17 H 2.250427 0.000000 18 H 1.111871 2.486222 0.000000 19 C 1.511997 3.238086 2.194257 0.000000 20 C 2.407886 2.194257 3.238086 2.280744 0.000000 21 O 2.406559 3.235392 3.235392 1.403245 1.403245 22 O 3.618151 2.917907 4.418289 3.404161 1.221030 23 O 2.504829 4.418289 2.917907 1.221030 3.404161 21 22 23 21 O 0.000000 22 O 2.226250 0.000000 23 O 2.226250 4.427238 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2639794 0.9166176 0.6894007 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 475.0110291774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000175 0.000231 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.139007673151 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025926904 -0.035546082 -0.011583730 2 6 0.000387743 -0.000145364 -0.000765403 3 1 0.001054092 -0.001245465 -0.000727333 4 1 -0.003498862 0.001714162 0.000781313 5 6 0.000387743 -0.000145364 0.000765403 6 6 0.025926904 -0.035546082 0.011583730 7 1 -0.003498862 0.001714162 -0.000781313 8 1 0.001054092 -0.001245465 0.000727333 9 6 0.007663362 -0.001721841 -0.000094327 10 1 0.002800629 0.001386496 0.000387818 11 1 -0.001153660 0.000681991 0.000137305 12 6 0.007663362 -0.001721841 0.000094327 13 1 0.002800629 0.001386496 -0.000387818 14 1 -0.001153660 0.000681991 -0.000137305 15 6 -0.034114004 0.029582931 0.006960976 16 6 -0.034114004 0.029582931 -0.006960976 17 1 -0.001158894 -0.000091850 -0.001868219 18 1 -0.001158894 -0.000091850 0.001868219 19 6 -0.006925222 0.007434616 -0.000151117 20 6 -0.006925222 0.007434616 0.000151117 21 8 0.011380499 0.000729122 0.000000000 22 8 0.003327662 -0.002414154 -0.002059753 23 8 0.003327662 -0.002414154 0.002059753 ------------------------------------------------------------------- Cartesian Forces: Max 0.035546082 RMS 0.011350435 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 = 0.000009804 at pt 19 Maximum DWI gradient std dev = 0.001995525 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 3.44919 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003511 1.211824 1.291073 2 6 0 0.673774 2.389539 0.672317 3 1 0 0.005123 1.232223 2.406233 4 1 0 1.203557 3.110414 1.302782 5 6 0 0.673774 2.389539 -0.672317 6 6 0 -0.003511 1.211824 -1.291073 7 1 0 1.203557 3.110414 -1.302782 8 1 0 0.005123 1.232223 -2.406233 9 6 0 -1.428577 1.027684 0.761160 10 1 0 -2.106959 1.824909 1.156064 11 1 0 -1.819483 0.045597 1.142144 12 6 0 -1.428577 1.027684 -0.761160 13 1 0 -2.106959 1.824909 -1.156064 14 1 0 -1.819483 0.045597 -1.142144 15 6 0 0.909242 -0.042885 0.772557 16 6 0 0.909242 -0.042885 -0.772557 17 1 0 1.919871 0.034598 1.233756 18 1 0 1.919871 0.034598 -1.233756 19 6 0 0.215599 -1.336910 -1.140451 20 6 0 0.215599 -1.336910 1.140451 21 8 0 -0.250752 -2.006799 0.000000 22 8 0 -0.099333 -1.827979 2.212954 23 8 0 -0.099333 -1.827979 -2.212954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492845 0.000000 3 H 1.115380 2.189279 0.000000 4 H 2.249843 1.094448 2.486253 0.000000 5 C 2.387598 1.344633 3.356180 2.168258 0.000000 6 C 2.582146 2.387598 3.697372 3.433619 1.492845 7 H 3.433619 2.168258 4.326735 2.605564 1.094448 8 H 3.697372 3.356180 4.812466 4.326735 2.189279 9 C 1.531512 2.506476 2.191711 3.399890 2.886067 10 H 2.195130 2.878419 2.524894 3.554373 3.375539 11 H 2.163336 3.454147 2.516980 4.307863 3.873327 12 C 2.505271 2.886067 3.482773 3.940273 2.506476 13 H 3.284638 3.375539 4.183554 4.319487 2.878419 14 H 3.252443 3.873327 4.162721 4.950711 3.454147 15 C 1.635931 2.445849 2.261023 3.211082 2.838976 16 C 2.581856 2.838976 3.542321 3.786416 2.445849 17 H 2.255780 2.722814 2.544654 3.158878 3.275914 18 H 3.385265 3.275914 4.283700 4.050651 2.722814 19 C 3.529357 4.169229 4.384485 5.169539 3.783582 20 C 2.562565 3.783582 2.871749 4.558629 4.169229 21 O 3.476713 4.542526 4.043104 5.477055 4.542526 22 O 3.177963 4.556173 3.068078 5.187837 5.168165 23 O 4.639805 5.168165 5.541898 6.200455 4.556173 6 7 8 9 10 6 C 0.000000 7 H 2.249843 0.000000 8 H 1.115380 2.486253 0.000000 9 C 2.505271 3.940273 3.482773 0.000000 10 H 3.284638 4.319487 4.183554 1.118802 0.000000 11 H 3.252443 4.950711 4.162721 1.123589 1.802439 12 C 1.531512 3.399890 2.191711 1.522320 2.184380 13 H 2.195130 3.554373 2.524894 2.184380 2.312128 14 H 2.163336 4.307863 2.516980 2.177124 2.920677 15 C 2.581856 3.786416 3.542321 2.571312 3.568361 16 C 1.635931 3.211082 2.261023 2.993961 4.038032 17 H 3.385265 4.050651 4.283700 3.524439 4.407563 18 H 2.255780 3.158878 2.544654 4.022190 5.013164 19 C 2.562565 4.558629 2.871749 3.451195 4.545916 20 C 3.529357 5.169539 4.384485 2.904907 3.923215 21 O 3.476713 5.477055 4.043104 3.342862 4.411800 22 O 4.639805 6.200455 5.541898 3.468344 4.300136 23 O 3.177963 5.187837 3.068078 4.332096 5.359518 11 12 13 14 15 11 H 0.000000 12 C 2.177124 0.000000 13 H 2.920677 1.118802 0.000000 14 H 2.284289 1.123589 1.802439 0.000000 15 C 2.755062 2.993961 4.038032 3.334644 0.000000 16 C 3.334644 2.571312 3.568361 2.755062 1.545114 17 H 3.740492 4.022190 5.013164 4.430326 1.113588 18 H 4.430326 3.524439 4.407563 3.740492 2.247814 19 C 3.356058 2.904907 3.923215 2.460262 2.411481 20 C 2.460262 3.451195 4.545916 3.356058 1.513601 21 O 2.824490 3.342862 4.411800 2.824490 2.408193 22 O 2.759680 4.332096 5.359518 4.210212 2.505699 23 O 4.210212 3.468344 4.300136 2.759680 3.621748 16 17 18 19 20 16 C 0.000000 17 H 2.247814 0.000000 18 H 1.113588 2.467513 0.000000 19 C 1.513601 3.228380 2.189584 0.000000 20 C 2.411481 2.189584 3.228380 2.280903 0.000000 21 O 2.408193 3.225068 3.225068 1.402450 1.402450 22 O 3.621748 2.916368 4.407515 3.403771 1.220898 23 O 2.505699 4.407515 2.916368 1.220898 3.403771 21 22 23 21 O 0.000000 22 O 2.225324 0.000000 23 O 2.225324 4.425908 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2687884 0.9200697 0.6905533 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 475.5220838285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000188 0.000263 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 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) = -0.145934004603 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.10D-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=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021384461 -0.028522918 -0.008872534 2 6 -0.000171405 -0.000361678 -0.000504078 3 1 0.001020005 -0.001169521 -0.000568663 4 1 -0.003370155 0.001536257 0.000696477 5 6 -0.000171405 -0.000361678 0.000504078 6 6 0.021384461 -0.028522918 0.008872534 7 1 -0.003370155 0.001536257 -0.000696477 8 1 0.001020005 -0.001169521 0.000568663 9 6 0.007696387 -0.001457729 -0.000062627 10 1 0.002693454 0.001334680 0.000299719 11 1 -0.001050960 0.000706292 0.000174346 12 6 0.007696387 -0.001457729 0.000062627 13 1 0.002693454 0.001334680 -0.000299719 14 1 -0.001050960 0.000706292 -0.000174346 15 6 -0.028997610 0.023042486 0.004872769 16 6 -0.028997610 0.023042486 -0.004872769 17 1 -0.001083026 -0.000050477 -0.001695984 18 1 -0.001083026 -0.000050477 0.001695984 19 6 -0.007195946 0.007184457 -0.000196220 20 6 -0.007195946 0.007184457 0.000196220 21 8 0.011310197 0.000373178 0.000000000 22 8 0.003419696 -0.002428438 -0.001909943 23 8 0.003419696 -0.002428438 0.001909943 ------------------------------------------------------------------- Cartesian Forces: Max 0.028997610 RMS 0.009367482 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 = 0.000010737 at pt 19 Maximum DWI gradient std dev = 0.002867943 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.71446 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006977 1.198118 1.286994 2 6 0 0.673472 2.389297 0.672070 3 1 0 0.011656 1.224940 2.403231 4 1 0 1.182219 3.120448 1.307336 5 6 0 0.673472 2.389297 -0.672070 6 6 0 0.006977 1.198118 -1.286994 7 1 0 1.182219 3.120448 -1.307336 8 1 0 0.011656 1.224940 -2.403231 9 6 0 -1.424328 1.027010 0.761136 10 1 0 -2.090006 1.833693 1.157710 11 1 0 -1.826044 0.050205 1.143460 12 6 0 -1.424328 1.027010 -0.761136 13 1 0 -2.090006 1.833693 -1.157710 14 1 0 -1.826044 0.050205 -1.143460 15 6 0 0.894753 -0.032060 0.774669 16 6 0 0.894753 -0.032060 -0.774669 17 1 0 1.913555 0.034190 1.223465 18 1 0 1.913555 0.034190 -1.223465 19 6 0 0.211543 -1.333073 -1.140583 20 6 0 0.211543 -1.333073 1.140583 21 8 0 -0.246093 -2.006780 0.000000 22 8 0 -0.097902 -1.829009 2.212218 23 8 0 -0.097902 -1.829009 -2.212218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497082 0.000000 3 H 1.116569 2.188755 0.000000 4 H 2.253211 1.094060 2.482772 0.000000 5 C 2.387688 1.344140 3.354282 2.170588 0.000000 6 C 2.573988 2.387688 3.690325 3.436144 1.497082 7 H 3.436144 2.170588 4.327987 2.614671 1.094060 8 H 3.690325 3.354282 4.806463 4.327987 2.188755 9 C 1.534418 2.502903 2.190366 3.387463 2.882824 10 H 2.194996 2.860306 2.517714 3.519316 3.360595 11 H 2.167550 3.455596 2.518763 4.301499 3.874930 12 C 2.504545 2.882824 3.480581 3.931303 2.502903 13 H 3.282966 3.360595 4.179457 4.294141 2.860306 14 H 3.253425 3.874930 4.163672 4.947973 3.455596 15 C 1.601238 2.433611 2.238778 3.210090 2.829309 16 C 2.559676 2.829309 3.529725 3.788890 2.433611 17 H 2.234682 2.718156 2.535144 3.172834 3.267628 18 H 3.360383 3.267628 4.264743 4.057683 2.718156 19 C 3.513106 4.165949 4.375158 5.173816 3.780069 20 C 2.543662 3.780069 2.859662 4.561126 4.165949 21 O 3.462913 4.541230 4.035588 5.480663 4.541230 22 O 3.167103 4.556444 3.061878 5.191787 5.168002 23 O 4.628065 5.168002 5.535430 6.206698 4.556444 6 7 8 9 10 6 C 0.000000 7 H 2.253211 0.000000 8 H 1.116569 2.482772 0.000000 9 C 2.504545 3.931303 3.480581 0.000000 10 H 3.282966 4.294141 4.179457 1.118542 0.000000 11 H 3.253425 4.947973 4.163672 1.123252 1.802972 12 C 1.534418 3.387463 2.190366 1.522272 2.185368 13 H 2.194996 3.519316 2.517714 2.185368 2.315420 14 H 2.167550 4.301499 2.518763 2.177845 2.923335 15 C 2.559676 3.788890 3.529725 2.549500 3.540699 16 C 1.601238 3.210090 2.238778 2.976317 4.015459 17 H 3.360383 4.057683 4.264743 3.512962 4.389879 18 H 2.234682 3.172834 2.535144 4.008216 4.993667 19 C 2.543662 4.561126 2.859662 3.444213 4.539570 20 C 3.513106 5.173816 4.375158 2.896558 3.914822 21 O 3.462913 5.480663 4.035588 3.342371 4.414696 22 O 4.628065 6.206698 5.535430 3.467260 4.300681 23 O 3.167103 5.191787 3.061878 4.330945 5.360996 11 12 13 14 15 11 H 0.000000 12 C 2.177845 0.000000 13 H 2.923335 1.118542 0.000000 14 H 2.286920 1.123252 1.802972 0.000000 15 C 2.746910 2.976317 4.015459 3.329974 0.000000 16 C 3.329974 2.549500 3.540699 2.746910 1.549338 17 H 3.740489 4.008216 4.993667 4.425742 1.115241 18 H 4.425742 3.512962 4.389879 3.740489 2.243855 19 C 3.358880 2.896558 3.914822 2.462768 2.414043 20 C 2.462768 3.444213 4.539570 3.358880 1.514366 21 O 2.834595 3.342371 4.414696 2.834595 2.408560 22 O 2.767700 4.330945 5.360996 4.216455 2.506180 23 O 4.216455 3.467260 4.300681 2.767700 3.624346 16 17 18 19 20 16 C 0.000000 17 H 2.243855 0.000000 18 H 1.115241 2.446930 0.000000 19 C 1.514366 3.217915 2.184747 0.000000 20 C 2.414043 2.184747 3.217915 2.281167 0.000000 21 O 2.408560 3.213487 3.213487 1.401514 1.401514 22 O 3.624346 2.914636 4.395610 3.403379 1.220701 23 O 2.506180 4.395610 2.914636 1.220701 3.403379 21 22 23 21 O 0.000000 22 O 2.224291 0.000000 23 O 2.224291 4.424436 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2739384 0.9236097 0.6916300 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 476.0584891555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000209 0.000314 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 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) = -0.151434590919 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015490906 -0.019589267 -0.005358184 2 6 -0.000795073 -0.000345471 -0.000246360 3 1 0.000925564 -0.000996163 -0.000345318 4 1 -0.003087995 0.001306532 0.000541999 5 6 -0.000795073 -0.000345471 0.000246360 6 6 0.015490906 -0.019589267 0.005358184 7 1 -0.003087995 0.001306532 -0.000541999 8 1 0.000925564 -0.000996163 0.000345318 9 6 0.007258503 -0.000890459 0.000010612 10 1 0.002409199 0.001214617 0.000167042 11 1 -0.000886868 0.000712101 0.000200893 12 6 0.007258503 -0.000890459 -0.000010612 13 1 0.002409199 0.001214617 -0.000167042 14 1 -0.000886868 0.000712101 -0.000200893 15 6 -0.021956453 0.014870240 0.002488977 16 6 -0.021956453 0.014870240 -0.002488977 17 1 -0.000896779 -0.000092281 -0.001423749 18 1 -0.000896779 -0.000092281 0.001423749 19 6 -0.007160859 0.006373826 -0.000268392 20 6 -0.007160859 0.006373826 0.000268392 21 8 0.010720935 -0.000256627 0.000000000 22 8 0.003339388 -0.002435363 -0.001582615 23 8 0.003339388 -0.002435363 0.001582615 ------------------------------------------------------------------- Cartesian Forces: Max 0.021956453 RMS 0.006831650 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 = 0.000010610 at pt 19 Maximum DWI gradient std dev = 0.004675395 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26509 NET REACTION COORDINATE UP TO THIS POINT = 3.97955 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017024 1.186043 1.284150 2 6 0 0.672463 2.389088 0.671902 3 1 0 0.019804 1.216714 2.401267 4 1 0 1.155353 3.132807 1.312222 5 6 0 0.672463 2.389088 -0.671902 6 6 0 0.017024 1.186043 -1.284150 7 1 0 1.155353 3.132807 -1.312222 8 1 0 0.019804 1.216714 -2.401267 9 6 0 -1.418781 1.026683 0.761178 10 1 0 -2.069537 1.844933 1.158604 11 1 0 -1.833588 0.056687 1.145562 12 6 0 -1.418781 1.026683 -0.761178 13 1 0 -2.069537 1.844933 -1.158604 14 1 0 -1.833588 0.056687 -1.145562 15 6 0 0.880193 -0.023369 0.775829 16 6 0 0.880193 -0.023369 -0.775829 17 1 0 1.906784 0.032707 1.211884 18 1 0 1.906784 0.032707 -1.211884 19 6 0 0.205892 -1.328503 -1.140837 20 6 0 0.205892 -1.328503 1.140837 21 8 0 -0.239947 -2.007297 0.000000 22 8 0 -0.095964 -1.830522 2.211447 23 8 0 -0.095964 -1.830522 -2.211447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500589 0.000000 3 H 1.117542 2.188865 0.000000 4 H 2.255320 1.093760 2.479294 0.000000 5 C 2.388107 1.343803 3.353325 2.173257 0.000000 6 C 2.568300 2.388107 3.685546 3.439016 1.500589 7 H 3.439016 2.173257 4.330229 2.624444 1.093760 8 H 3.685546 3.353325 4.802534 4.330229 2.188865 9 C 1.536370 2.497483 2.189870 3.371286 2.878049 10 H 2.191720 2.837525 2.510819 3.475936 3.341470 11 H 2.172421 3.456116 2.521412 4.292325 3.876023 12 C 2.504056 2.878049 3.479468 3.919300 2.497483 13 H 3.279470 3.341470 4.175247 4.261867 2.837525 14 H 3.256334 3.876023 4.166620 4.943377 3.456116 15 C 1.570391 2.423613 2.218136 3.213234 2.821174 16 C 2.539931 2.821174 3.517387 3.794353 2.423613 17 H 2.215084 2.714344 2.525312 3.191447 3.259559 18 H 3.336399 3.259559 4.244694 4.067724 2.714344 19 C 3.498453 4.162234 4.365691 5.179021 3.775986 20 C 2.525698 3.775986 2.846304 4.564442 4.162234 21 O 3.451448 4.540060 4.028375 5.485386 4.540060 22 O 3.157896 4.556949 3.055336 5.197021 5.168102 23 O 4.618617 5.168102 5.529573 6.214230 4.556949 6 7 8 9 10 6 C 0.000000 7 H 2.255320 0.000000 8 H 1.117542 2.479294 0.000000 9 C 2.504056 3.919300 3.479468 0.000000 10 H 3.279470 4.261867 4.175247 1.118465 0.000000 11 H 3.256334 4.943377 4.166620 1.122812 1.803792 12 C 1.536370 3.371286 2.189870 1.522356 2.185996 13 H 2.191720 3.475936 2.510819 2.185996 2.317208 14 H 2.172421 4.292325 2.521412 2.179131 2.926205 15 C 2.539931 3.794353 3.517387 2.527470 3.512546 16 C 1.570391 3.213234 2.218136 2.958087 3.991678 17 H 3.336399 4.067724 4.244694 3.500072 4.370140 18 H 2.215084 3.191447 2.525312 3.992536 4.971368 19 C 2.525698 4.564442 2.846304 3.435713 4.531633 20 C 3.498453 5.179021 4.365691 2.886278 3.904944 21 O 3.451448 5.485386 4.028375 3.342764 4.419212 22 O 4.618617 6.214230 5.529573 3.466517 4.302608 23 O 3.157896 5.197021 3.055336 4.330122 5.362947 11 12 13 14 15 11 H 0.000000 12 C 2.179131 0.000000 13 H 2.926205 1.118465 0.000000 14 H 2.291124 1.122812 1.803792 0.000000 15 C 2.740022 2.958087 3.991678 3.326073 0.000000 16 C 3.326073 2.527470 3.512546 2.740022 1.551657 17 H 3.741036 3.992536 4.971368 4.421369 1.116771 18 H 4.421369 3.500072 4.370140 3.741036 2.237864 19 C 3.362417 2.886278 3.904944 2.465411 2.414884 20 C 2.465411 3.435713 4.531633 3.362417 1.513700 21 O 2.848163 3.342764 4.419212 2.848163 2.406781 22 O 2.777950 4.330122 5.362947 4.224974 2.505929 23 O 4.224974 3.466517 4.302608 2.777950 3.625258 16 17 18 19 20 16 C 0.000000 17 H 2.237864 0.000000 18 H 1.116771 2.423768 0.000000 19 C 1.513700 3.206434 2.179673 0.000000 20 C 2.414884 2.179673 3.206434 2.281674 0.000000 21 O 2.406781 3.199802 3.199802 1.400372 1.400372 22 O 3.625258 2.912343 4.381987 3.403079 1.220387 23 O 2.505929 4.381987 2.912343 1.220387 3.403079 21 22 23 21 O 0.000000 22 O 2.223168 0.000000 23 O 2.223168 4.422893 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2794960 0.9271011 0.6924572 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 476.6042625997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000245 0.000407 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000021 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) = -0.155236456689 A.U. after 12 cycles NFock= 11 Conv=0.28D-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=1.17D-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=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008981441 -0.009768528 -0.001536389 2 6 -0.001473372 0.000056041 0.000009152 3 1 0.000745388 -0.000691292 -0.000087829 4 1 -0.002563577 0.000993049 0.000277639 5 6 -0.001473372 0.000056041 -0.000009152 6 6 0.008981441 -0.009768528 0.001536389 7 1 -0.002563577 0.000993049 -0.000277639 8 1 0.000745388 -0.000691292 0.000087829 9 6 0.006094509 0.000120295 0.000134472 10 1 0.001864962 0.000984997 -0.000010715 11 1 -0.000634376 0.000683540 0.000200264 12 6 0.006094509 0.000120295 -0.000134472 13 1 0.001864962 0.000984997 0.000010715 14 1 -0.000634376 0.000683540 -0.000200264 15 6 -0.013424644 0.006263134 0.000325468 16 6 -0.013424644 0.006263134 -0.000325468 17 1 -0.000607286 -0.000223331 -0.001011318 18 1 -0.000607286 -0.000223331 0.001011318 19 6 -0.006557219 0.004698760 -0.000356074 20 6 -0.006557219 0.004698760 0.000356074 21 8 0.009247169 -0.001349185 0.000000000 22 8 0.002950590 -0.002442072 -0.000981403 23 8 0.002950590 -0.002442072 0.000981403 ------------------------------------------------------------------- Cartesian Forces: Max 0.013424644 RMS 0.004090748 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 = 0.000008358 at pt 33 Maximum DWI gradient std dev = 0.008746197 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24391 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026002 1.177905 1.284042 2 6 0 0.669671 2.389642 0.671863 3 1 0 0.030184 1.208659 2.401717 4 1 0 1.120653 3.149542 1.316286 5 6 0 0.669671 2.389642 -0.671863 6 6 0 0.026002 1.177905 -1.284042 7 1 0 1.120653 3.149542 -1.316286 8 1 0 0.030184 1.208659 -2.401717 9 6 0 -1.411348 1.027971 0.761426 10 1 0 -2.045740 1.859997 1.157324 11 1 0 -1.841794 0.066714 1.148881 12 6 0 -1.411348 1.027971 -0.761426 13 1 0 -2.045740 1.859997 -1.157324 14 1 0 -1.841794 0.066714 -1.148881 15 6 0 0.866912 -0.019032 0.775595 16 6 0 0.866912 -0.019032 -0.775595 17 1 0 1.900233 0.027408 1.199885 18 1 0 1.900233 0.027408 -1.199885 19 6 0 0.197555 -1.323666 -1.141344 20 6 0 0.197555 -1.323666 1.141344 21 8 0 -0.231445 -2.009787 0.000000 22 8 0 -0.093250 -1.833231 2.210954 23 8 0 -0.093250 -1.833231 -2.210954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502458 0.000000 3 H 1.118106 2.189991 0.000000 4 H 2.255360 1.093670 2.476753 0.000000 5 C 2.389179 1.343726 3.354185 2.175677 0.000000 6 C 2.568083 2.389179 3.685889 3.441993 1.502458 7 H 3.441993 2.175677 4.333555 2.632573 1.093670 8 H 3.685889 3.354185 4.803434 4.333555 2.189991 9 C 1.536744 2.488536 2.191168 3.349621 2.870384 10 H 2.184816 2.808853 2.506435 3.422607 3.316610 11 H 2.177540 3.454128 2.525459 4.278779 3.875379 12 C 2.504474 2.870384 3.480824 3.902432 2.488536 13 H 3.273779 3.316610 4.171387 4.219919 2.808853 14 H 3.262288 3.875379 4.173139 4.935278 3.454128 15 C 1.548647 2.418962 2.202637 3.224375 2.817047 16 C 2.526241 2.817047 3.507514 3.805288 2.418962 17 H 2.200789 2.715372 2.517308 3.220096 3.255438 18 H 3.317571 3.255438 4.226580 4.084922 2.715372 19 C 3.488522 4.159239 4.358207 5.186680 3.772528 20 C 2.511504 3.772528 2.833588 4.570810 4.159239 21 O 3.446219 4.540748 4.024312 5.493583 4.540748 22 O 3.152829 4.558893 3.050364 5.205959 5.169656 23 O 4.614776 5.169656 5.526759 6.224388 4.558893 6 7 8 9 10 6 C 0.000000 7 H 2.255360 0.000000 8 H 1.118106 2.476753 0.000000 9 C 2.504474 3.902432 3.480824 0.000000 10 H 3.273779 4.219919 4.171387 1.118685 0.000000 11 H 3.262288 4.935278 4.173139 1.122239 1.804863 12 C 1.536744 3.349621 2.191168 1.522851 2.185479 13 H 2.184816 3.422607 2.506435 2.185479 2.314647 14 H 2.177540 4.278779 2.525459 2.181415 2.928487 15 C 2.526241 3.805288 3.507514 2.507366 3.487120 16 C 1.548647 3.224375 2.202637 2.940938 3.968686 17 H 3.317571 4.084922 4.226580 3.487111 4.350965 18 H 2.200789 3.220096 2.517308 3.976737 4.948285 19 C 2.511504 4.570810 2.833588 3.426266 4.522384 20 C 3.488522 5.186680 4.358207 2.874561 3.894655 21 O 3.446219 5.493583 4.024312 3.346628 4.427900 22 O 4.614776 6.224388 5.526759 3.467707 4.308397 23 O 3.152829 5.205959 3.050364 4.331155 5.366325 11 12 13 14 15 11 H 0.000000 12 C 2.181415 0.000000 13 H 2.928487 1.118685 0.000000 14 H 2.297761 1.122239 1.804863 0.000000 15 C 2.735650 2.940938 3.968686 3.323860 0.000000 16 C 3.323860 2.507366 3.487120 2.735650 1.551191 17 H 3.742582 3.976737 4.948285 4.418259 1.118004 18 H 4.418259 3.487111 4.350965 3.742582 2.229895 19 C 3.367081 2.874561 3.894655 2.468230 2.413455 20 C 2.468230 3.426266 4.522384 3.367081 1.511251 21 O 2.867928 3.346628 4.427900 2.867928 2.402299 22 O 2.791988 4.331155 5.366325 4.237415 2.504692 23 O 4.237415 3.467707 4.308397 2.791988 3.623907 16 17 18 19 20 16 C 0.000000 17 H 2.229895 0.000000 18 H 1.118004 2.399770 0.000000 19 C 1.511251 3.194662 2.174383 0.000000 20 C 2.413455 2.174383 3.194662 2.282689 0.000000 21 O 2.402299 3.183384 3.183384 1.399096 1.399096 22 O 3.623907 2.908300 4.366895 3.403253 1.219954 23 O 2.504692 4.366895 2.908300 1.219954 3.403253 21 22 23 21 O 0.000000 22 O 2.222293 0.000000 23 O 2.222293 4.421908 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2850952 0.9297126 0.6924147 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 477.0522028753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000299 0.000568 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 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) = -0.157417259864 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003916737 -0.002200760 0.001009379 2 6 -0.001985899 0.000974409 0.000206307 3 1 0.000475719 -0.000281084 0.000084987 4 1 -0.001724984 0.000564518 -0.000079283 5 6 -0.001985899 0.000974409 -0.000206307 6 6 0.003916737 -0.002200760 -0.001009379 7 1 -0.001724984 0.000564518 0.000079283 8 1 0.000475719 -0.000281084 -0.000084987 9 6 0.003995783 0.001520334 0.000246777 10 1 0.001058460 0.000626538 -0.000152744 11 1 -0.000297032 0.000585499 0.000136052 12 6 0.003995783 0.001520334 -0.000246777 13 1 0.001058460 0.000626538 0.000152744 14 1 -0.000297032 0.000585499 -0.000136052 15 6 -0.005548148 0.000428284 -0.000513734 16 6 -0.005548148 0.000428284 0.000513734 17 1 -0.000299542 -0.000363657 -0.000476630 18 1 -0.000299542 -0.000363657 0.000476630 19 6 -0.004898514 0.001992622 -0.000385595 20 6 -0.004898514 0.001992622 0.000385595 21 8 0.006485111 -0.002885994 0.000000000 22 8 0.002064865 -0.002403706 -0.000155660 23 8 0.002064865 -0.002403706 0.000155660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485111 RMS 0.002051001 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 = 0.000003433 at pt 33 Maximum DWI gradient std dev = 0.016824958 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26176 NET REACTION COORDINATE UP TO THIS POINT = 4.50567 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033390 1.176010 1.286940 2 6 0 0.663896 2.393142 0.671938 3 1 0 0.041318 1.204921 2.404734 4 1 0 1.084470 3.169856 1.316801 5 6 0 0.663896 2.393142 -0.671938 6 6 0 0.033390 1.176010 -1.286940 7 1 0 1.084470 3.169856 -1.316801 8 1 0 0.041318 1.204921 -2.404734 9 6 0 -1.403357 1.033801 0.761960 10 1 0 -2.025172 1.877575 1.153730 11 1 0 -1.847743 0.080752 1.152216 12 6 0 -1.403357 1.033801 -0.761960 13 1 0 -2.025172 1.877575 -1.153730 14 1 0 -1.847743 0.080752 -1.152216 15 6 0 0.857771 -0.019905 0.774835 16 6 0 0.857771 -0.019905 -0.774835 17 1 0 1.895097 0.015971 1.192169 18 1 0 1.895097 0.015971 -1.192169 19 6 0 0.187811 -1.321739 -1.142022 20 6 0 0.187811 -1.321739 1.142022 21 8 0 -0.221498 -2.017214 0.000000 22 8 0 -0.090279 -1.838202 2.211406 23 8 0 -0.090279 -1.838202 -2.211406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502390 0.000000 3 H 1.118197 2.191360 0.000000 4 H 2.254126 1.093625 2.476436 0.000000 5 C 2.390847 1.343876 3.356395 2.176063 0.000000 6 C 2.573879 2.390847 3.691796 3.443786 1.502390 7 H 3.443786 2.176063 4.335777 2.633603 1.093625 8 H 3.691796 3.356395 4.809469 4.335777 2.191360 9 C 1.536251 2.475772 2.194328 3.325637 2.859617 10 H 2.178902 2.780112 2.507560 3.371418 3.290891 11 H 2.180917 3.447628 2.530041 4.262337 3.870790 12 C 2.506483 2.859617 3.484871 3.882430 2.475772 13 H 3.269058 3.290891 4.169594 4.176528 2.780112 14 H 3.269209 3.870790 4.181412 4.923056 3.447628 15 C 1.540152 2.423008 2.196216 3.243408 2.820201 16 C 2.522049 2.820201 3.503777 3.821113 2.423008 17 H 2.195592 2.727166 2.514043 3.258779 3.262160 18 H 3.310230 3.262160 4.217560 4.110844 2.727166 19 C 3.487470 4.161424 4.357172 5.198484 3.774649 20 C 2.506711 3.774649 2.828412 4.583555 4.161424 21 O 3.452225 4.548259 4.029140 5.508648 4.548259 22 O 3.155218 4.565414 3.052095 5.221206 5.175589 23 O 4.619436 5.175589 5.530521 6.237701 4.565414 6 7 8 9 10 6 C 0.000000 7 H 2.254126 0.000000 8 H 1.118197 2.476436 0.000000 9 C 2.506483 3.882430 3.484871 0.000000 10 H 3.269058 4.176528 4.169594 1.118968 0.000000 11 H 3.269209 4.923056 4.181412 1.121642 1.805562 12 C 1.536251 3.325637 2.194328 1.523921 2.183684 13 H 2.178902 3.371418 2.507560 2.183684 2.307460 14 H 2.180917 4.262337 2.530041 2.183999 2.928727 15 C 2.522049 3.821113 3.503777 2.494627 3.472082 16 C 1.540152 3.243408 2.196216 2.929972 3.953625 17 H 3.310230 4.110844 4.217560 3.478629 4.339995 18 H 2.195592 3.258779 2.514043 3.966661 4.933287 19 C 2.506711 4.583555 2.828412 3.421335 4.517010 20 C 3.487470 5.198484 4.357172 2.867897 3.890121 21 O 3.452225 5.508648 4.029140 3.359474 4.444514 22 O 4.619436 6.237701 5.530521 3.474689 4.320820 23 O 3.155218 5.221206 3.052095 4.337451 5.373541 11 12 13 14 15 11 H 0.000000 12 C 2.183999 0.000000 13 H 2.928727 1.118968 0.000000 14 H 2.304433 1.121642 1.805562 0.000000 15 C 2.733560 2.929972 3.953625 3.323170 0.000000 16 C 3.323170 2.494627 3.472082 2.733560 1.549669 17 H 3.743614 3.966661 4.933287 4.416921 1.118705 18 H 4.416921 3.478629 4.339995 3.743614 2.224059 19 C 3.372535 2.867897 3.890121 2.471956 2.412044 20 C 2.471956 3.421335 4.517010 3.372535 1.509452 21 O 2.893741 3.359474 4.444514 2.893741 2.398839 22 O 2.809438 4.337451 5.373541 4.252648 2.503745 23 O 4.252648 3.474689 4.320820 2.809438 3.622518 16 17 18 19 20 16 C 0.000000 17 H 2.224059 0.000000 18 H 1.118705 2.384338 0.000000 19 C 1.509452 3.186337 2.169519 0.000000 20 C 2.412044 2.169519 3.186337 2.284043 0.000000 21 O 2.398839 3.167820 3.167820 1.398367 1.398367 22 O 3.622518 2.901469 4.354767 3.404342 1.219693 23 O 2.503745 4.354767 2.901469 1.219693 3.404342 21 22 23 21 O 0.000000 22 O 2.222517 0.000000 23 O 2.222517 4.422812 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2893525 0.9291916 0.6903931 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 477.1369260993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000309 0.000732 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.158545579935 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.93D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001786428 0.000223537 0.000849483 2 6 -0.001678910 0.001675679 0.000195302 3 1 0.000237017 -0.000018580 0.000059171 4 1 -0.000864806 0.000215117 -0.000206666 5 6 -0.001678910 0.001675679 -0.000195302 6 6 0.001786428 0.000223537 -0.000849483 7 1 -0.000864806 0.000215117 0.000206666 8 1 0.000237017 -0.000018580 -0.000059171 9 6 0.001824192 0.002297623 0.000188793 10 1 0.000415735 0.000337493 -0.000094515 11 1 -0.000069088 0.000400909 0.000032059 12 6 0.001824192 0.002297623 -0.000188793 13 1 0.000415735 0.000337493 0.000094515 14 1 -0.000069088 0.000400909 -0.000032059 15 6 -0.001861101 -0.000644043 -0.000138777 16 6 -0.001861101 -0.000644043 0.000138777 17 1 -0.000140206 -0.000291514 -0.000116984 18 1 -0.000140206 -0.000291514 0.000116984 19 6 -0.002395961 -0.000307238 -0.000213368 20 6 -0.002395961 -0.000307238 0.000213368 21 8 0.003560084 -0.003502434 0.000000000 22 8 0.000966659 -0.002137765 0.000167574 23 8 0.000966659 -0.002137765 -0.000167574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560084 RMS 0.001173734 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 = 0.000000166 at pt 76 Maximum DWI gradient std dev = 0.026103417 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25995 NET REACTION COORDINATE UP TO THIS POINT = 4.76562 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039066 1.177883 1.289021 2 6 0 0.657563 2.399998 0.671984 3 1 0 0.050432 1.205884 2.406764 4 1 0 1.057156 3.188284 1.315810 5 6 0 0.657563 2.399998 -0.671984 6 6 0 0.039066 1.177883 -1.289021 7 1 0 1.057156 3.188284 -1.315810 8 1 0 0.050432 1.205884 -2.406764 9 6 0 -1.397836 1.044755 0.762447 10 1 0 -2.011562 1.895613 1.151850 11 1 0 -1.851336 0.096799 1.153467 12 6 0 -1.397836 1.044755 -0.762447 13 1 0 -2.011562 1.895613 -1.151850 14 1 0 -1.851336 0.096799 -1.153467 15 6 0 0.851216 -0.022439 0.774529 16 6 0 0.851216 -0.022439 -0.774529 17 1 0 1.890363 0.004562 1.189134 18 1 0 1.890363 0.004562 -1.189134 19 6 0 0.181228 -1.324747 -1.142348 20 6 0 0.181228 -1.324747 1.142348 21 8 0 -0.211646 -2.029137 0.000000 22 8 0 -0.088185 -1.845500 2.211889 23 8 0 -0.088185 -1.845500 -2.211889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502278 0.000000 3 H 1.118151 2.191798 0.000000 4 H 2.253650 1.093427 2.476608 0.000000 5 C 2.391996 1.343968 3.357559 2.175407 0.000000 6 C 2.578042 2.391996 3.695908 3.444324 1.502278 7 H 3.444324 2.175407 4.336007 2.631620 1.093427 8 H 3.695908 3.357559 4.813527 4.336007 2.191798 9 C 1.536129 2.463642 2.197093 3.305740 2.849376 10 H 2.176930 2.758424 2.510448 3.333903 3.271850 11 H 2.181912 3.439641 2.533287 4.247701 3.864140 12 C 2.508173 2.849376 3.488171 3.865340 2.463642 13 H 3.267731 3.271850 4.170285 4.144559 2.758424 14 H 3.272326 3.864140 4.185933 4.910595 3.439641 15 C 1.537876 2.432327 2.194133 3.262536 2.828091 16 C 2.521626 2.828091 3.502949 3.836753 2.432327 17 H 2.194073 2.743237 2.512198 3.293382 3.274396 18 H 3.308358 3.274396 4.214143 4.135827 2.743237 19 C 3.492123 4.170422 4.360894 5.213180 3.784424 20 C 2.510952 3.784424 2.831951 4.600521 4.170422 21 O 3.465459 4.563368 4.040613 5.528354 4.563368 22 O 3.163656 4.577302 3.060740 5.239632 5.186243 23 O 4.627462 5.186243 5.537337 6.252635 4.577302 6 7 8 9 10 6 C 0.000000 7 H 2.253650 0.000000 8 H 1.118151 2.476608 0.000000 9 C 2.508173 3.865340 3.488171 0.000000 10 H 3.267731 4.144559 4.170285 1.119041 0.000000 11 H 3.272326 4.910595 4.185933 1.121240 1.805937 12 C 1.536129 3.305740 2.197093 1.524894 2.182923 13 H 2.176930 3.333903 2.510448 2.182923 2.303701 14 H 2.181912 4.247701 2.533287 2.185180 2.928463 15 C 2.521626 3.836753 3.502949 2.489435 3.466524 16 C 1.537876 3.262536 2.194133 2.925651 3.947829 17 H 3.308358 4.135827 4.214143 3.475099 4.336182 18 H 2.194073 3.293382 2.512198 3.962691 4.927605 19 C 2.510952 4.600521 2.831951 3.425818 4.521327 20 C 3.492123 5.213180 4.360894 2.872683 3.896041 21 O 3.465459 5.528354 4.040613 3.381890 4.468794 22 O 4.627462 6.252635 5.537337 3.488501 4.338085 23 O 3.163656 5.239632 3.060740 4.349188 5.386097 11 12 13 14 15 11 H 0.000000 12 C 2.185180 0.000000 13 H 2.928463 1.119041 0.000000 14 H 2.306934 1.121240 1.805937 0.000000 15 C 2.731593 2.925651 3.947829 3.321924 0.000000 16 C 3.321924 2.489435 3.466524 2.731593 1.549058 17 H 3.743006 3.962691 4.927605 4.415496 1.119130 18 H 4.415496 3.475099 4.336182 3.743006 2.221830 19 C 3.379775 2.872683 3.896041 2.480370 2.412324 20 C 2.480370 3.425818 4.521327 3.379775 1.510027 21 O 2.922101 3.381890 4.468794 2.922101 2.399252 22 O 2.828689 4.349188 5.386097 4.266948 2.504402 23 O 4.266948 3.488501 4.338085 2.828689 3.622805 16 17 18 19 20 16 C 0.000000 17 H 2.221830 0.000000 18 H 1.119130 2.378268 0.000000 19 C 1.510027 3.181825 2.165732 0.000000 20 C 2.412324 2.165732 3.181825 2.284696 0.000000 21 O 2.399252 3.157280 3.157280 1.398383 1.398383 22 O 3.622805 2.895412 4.347912 3.405095 1.219707 23 O 2.504402 4.347912 2.895412 1.219707 3.405095 21 22 23 21 O 0.000000 22 O 2.222930 0.000000 23 O 2.222930 4.423778 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2924534 0.9250352 0.6868054 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 476.8767937273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000264 0.000837 0.000000 Rot= 1.000000 0.000000 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) = -0.159170141498 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.23D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-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 6 0.000676809 0.000463780 0.000157570 2 6 -0.000738327 0.001255382 0.000087987 3 1 0.000097371 0.000030031 0.000004781 4 1 -0.000349377 0.000085449 -0.000096500 5 6 -0.000738327 0.001255382 -0.000087987 6 6 0.000676809 0.000463780 -0.000157570 7 1 -0.000349377 0.000085449 0.000096500 8 1 0.000097371 0.000030031 -0.000004781 9 6 0.000540627 0.001978386 0.000075760 10 1 0.000159820 0.000217402 -0.000018256 11 1 -0.000042330 0.000247816 -0.000002247 12 6 0.000540627 0.001978386 -0.000075760 13 1 0.000159820 0.000217402 0.000018256 14 1 -0.000042330 0.000247816 0.000002247 15 6 -0.000990621 -0.000389326 -0.000031865 16 6 -0.000990621 -0.000389326 0.000031865 17 1 -0.000086136 -0.000120230 -0.000034562 18 1 -0.000086136 -0.000120230 0.000034562 19 6 -0.000714467 -0.000799726 -0.000028507 20 6 -0.000714467 -0.000799726 0.000028507 21 8 0.002184780 -0.002563885 0.000000000 22 8 0.000354241 -0.001687021 -0.000065242 23 8 0.000354241 -0.001687021 0.000065242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563885 RMS 0.000727937 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 = 0.000000093 at pt 35 Maximum DWI gradient std dev = 0.023496648 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26192 NET REACTION COORDINATE UP TO THIS POINT = 5.02754 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150139 1.452223 1.359408 2 6 0 0.653320 2.368662 0.703291 3 1 0 -0.041005 1.278392 2.442275 4 1 0 1.392526 2.970327 1.251877 5 6 0 0.653320 2.368662 -0.703291 6 6 0 -0.150139 1.452223 -1.359408 7 1 0 1.392526 2.970327 -1.251877 8 1 0 -0.041005 1.278392 -2.442275 9 6 0 -1.446424 1.030524 0.760975 10 1 0 -2.227403 1.754371 1.129186 11 1 0 -1.748477 0.019142 1.146638 12 6 0 -1.446424 1.030524 -0.760975 13 1 0 -2.227403 1.754371 -1.129186 14 1 0 -1.748477 0.019142 -1.146638 15 6 0 1.104391 -0.240220 0.698416 16 6 0 1.104391 -0.240220 -0.698416 17 1 0 1.889579 0.145663 1.353008 18 1 0 1.889579 0.145663 -1.353008 19 6 0 0.230270 -1.361058 -1.139837 20 6 0 0.230270 -1.361058 1.139837 21 8 0 -0.282949 -2.012974 0.000000 22 8 0 -0.105884 -1.820520 2.219001 23 8 0 -0.105884 -1.820520 -2.219001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384159 0.000000 3 H 1.102147 2.166758 0.000000 4 H 2.167030 1.099715 2.516883 0.000000 5 C 2.395858 1.406582 3.400788 2.175111 0.000000 6 C 2.718817 2.395858 3.807220 3.391647 1.384159 7 H 3.391647 2.175111 4.308644 2.503754 1.099715 8 H 3.807220 3.400788 4.884549 4.308644 2.166758 9 C 1.488726 2.490555 2.205314 3.473249 2.888531 10 H 2.111710 2.976122 2.594435 3.820665 3.468989 11 H 2.157238 3.389016 2.485929 4.311203 3.835507 12 C 2.520756 2.888531 3.506772 3.984225 2.490555 13 H 3.255674 3.468989 4.214525 4.500210 2.976122 14 H 3.299799 3.835507 4.169109 4.932370 3.389016 15 C 2.207968 2.647594 2.580534 3.270620 2.995749 16 C 2.944971 2.995749 3.671792 3.767530 2.647594 17 H 2.422312 2.625299 2.489324 2.869847 3.270845 18 H 3.636586 3.270845 4.406178 3.874431 2.625299 19 C 3.782259 4.181734 4.457780 5.082522 3.778935 20 C 2.847362 3.778935 2.955779 4.486010 4.181734 21 O 3.724677 4.535411 4.105646 5.404415 4.535411 22 O 3.384037 4.519182 3.107622 5.112023 5.163857 23 O 4.849517 5.163857 5.597763 6.102822 4.519182 6 7 8 9 10 6 C 0.000000 7 H 2.167030 0.000000 8 H 1.102147 2.516883 0.000000 9 C 2.520756 3.984225 3.506772 0.000000 10 H 3.255674 4.500210 4.214525 1.126704 0.000000 11 H 3.299799 4.932370 4.169109 1.123773 1.800193 12 C 1.488726 3.473249 2.205314 1.521950 2.169468 13 H 2.111710 3.820665 2.594435 2.169468 2.258371 14 H 2.157238 4.311203 2.485929 2.180165 2.901683 15 C 2.944971 3.767530 3.671792 2.850502 3.907020 16 C 2.207968 3.270620 2.580534 3.201760 4.291780 17 H 3.636586 3.874431 4.406178 3.501771 4.425786 18 H 2.422312 2.869847 2.489324 4.047322 5.069395 19 C 2.847362 4.486010 2.955779 3.484831 4.571052 20 C 3.782259 5.082522 4.457780 2.945250 3.968144 21 O 3.724677 5.404415 4.105646 3.345988 4.387351 22 O 4.849517 6.102822 5.597763 3.471503 4.297486 23 O 3.384037 5.112023 3.107622 4.336560 5.337700 11 12 13 14 15 11 H 0.000000 12 C 2.180165 0.000000 13 H 2.901683 1.126704 0.000000 14 H 2.293277 1.123773 1.800193 0.000000 15 C 2.899488 3.201760 4.291780 3.407397 0.000000 16 C 3.407397 2.850502 3.907020 2.899488 1.396833 17 H 3.646101 4.047322 5.069395 4.415846 1.092665 18 H 4.415846 3.501771 4.425786 3.646101 2.230195 19 C 3.323907 2.945250 3.968144 2.412558 2.323691 20 C 2.412558 3.484831 4.571052 3.323907 1.488360 21 O 2.755367 3.345988 4.387351 2.755367 2.356937 22 O 2.689318 4.336560 5.337700 4.172529 2.504853 23 O 4.172529 3.471503 4.297486 2.689318 3.531775 16 17 18 19 20 16 C 0.000000 17 H 2.230195 0.000000 18 H 1.092665 2.706016 0.000000 19 C 1.488360 3.352281 2.251434 0.000000 20 C 2.323691 2.251434 3.352281 2.279673 0.000000 21 O 2.356937 3.348167 3.348167 1.409828 1.409828 22 O 3.531775 2.932182 4.539493 3.406743 1.220123 23 O 2.504853 4.539493 2.932182 1.220123 3.406743 21 22 23 21 O 0.000000 22 O 2.234358 0.000000 23 O 2.234358 4.438002 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2176009 0.8785943 0.6743899 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 470.3385051434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= 0.002653 -0.004441 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000246 Ang= -0.03 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) = -0.512067023154E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.48D-07 Max=4.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004364081 0.007780988 0.002311558 2 6 -0.000762050 -0.000870441 0.002028025 3 1 -0.000186154 0.000192276 0.000019734 4 1 0.000309163 -0.000436202 -0.000155789 5 6 -0.000762050 -0.000870441 -0.002028025 6 6 -0.004364081 0.007780988 -0.002311558 7 1 0.000309163 -0.000436202 0.000155789 8 1 -0.000186154 0.000192276 -0.000019734 9 6 0.000043855 0.000026129 -0.000000427 10 1 -0.000207500 -0.000193454 -0.000074387 11 1 0.000224661 -0.000031106 0.000022936 12 6 0.000043855 0.000026129 0.000000427 13 1 -0.000207500 -0.000193454 0.000074387 14 1 0.000224661 -0.000031106 -0.000022936 15 6 0.006443456 -0.006251523 -0.001855775 16 6 0.006443456 -0.006251523 0.001855775 17 1 -0.000739593 0.000480475 -0.000008055 18 1 -0.000739593 0.000480475 0.000008055 19 6 -0.000213271 -0.000758738 -0.000017483 20 6 -0.000213271 -0.000758738 0.000017483 21 8 -0.001028531 -0.000423734 0.000000000 22 8 -0.000034220 0.000273464 0.000108019 23 8 -0.000034220 0.000273464 -0.000108019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007780988 RMS 0.002265402 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 = 0.000014340 at pt 1 Maximum DWI gradient std dev = 0.034201625 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 0.26533 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158863 1.468776 1.363813 2 6 0 0.651380 2.366469 0.707682 3 1 0 -0.045769 1.283474 2.444157 4 1 0 1.401469 2.961006 1.249229 5 6 0 0.651380 2.366469 -0.707682 6 6 0 -0.158863 1.468776 -1.363813 7 1 0 1.401469 2.961006 -1.249229 8 1 0 -0.045769 1.283474 -2.444157 9 6 0 -1.446432 1.030599 0.760936 10 1 0 -2.233054 1.749752 1.127641 11 1 0 -1.743085 0.018009 1.147074 12 6 0 -1.446432 1.030599 -0.760936 13 1 0 -2.233054 1.749752 -1.127641 14 1 0 -1.743085 0.018009 -1.147074 15 6 0 1.117125 -0.253446 0.693193 16 6 0 1.117125 -0.253446 -0.693193 17 1 0 1.878402 0.159856 1.358419 18 1 0 1.878402 0.159856 -1.358419 19 6 0 0.230141 -1.362675 -1.139783 20 6 0 0.230141 -1.362675 1.139783 21 8 0 -0.284650 -2.013622 0.000000 22 8 0 -0.106026 -1.820155 2.219277 23 8 0 -0.106026 -1.820155 -2.219277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375810 0.000000 3 H 1.101940 2.161999 0.000000 4 H 2.162063 1.099718 2.517233 0.000000 5 C 2.398632 1.415364 3.404847 2.178442 0.000000 6 C 2.727625 2.398632 3.814153 3.389597 1.375810 7 H 3.389597 2.178442 4.306938 2.498458 1.099718 8 H 3.814153 3.404847 4.888315 4.306938 2.161999 9 C 1.487714 2.487608 2.204323 3.474973 2.888286 10 H 2.106417 2.979373 2.595158 3.832972 3.474005 11 H 2.159042 3.382572 2.482884 4.308119 3.832603 12 C 2.522773 2.888286 3.506911 3.984692 2.487608 13 H 3.254006 3.474005 4.214188 4.508481 2.979373 14 H 3.304396 3.832603 4.168840 4.928663 3.382572 15 C 2.245869 2.661031 2.603905 3.274558 3.007213 16 C 2.970769 3.007213 3.682040 3.766505 2.661031 17 H 2.421518 2.607333 2.478665 2.843559 3.262438 18 H 3.643387 3.262438 4.407328 3.856648 2.607333 19 C 3.799531 4.182952 4.463504 5.076771 3.777654 20 C 2.866815 3.777654 2.963043 4.480871 4.182952 21 O 3.742045 4.534552 4.111181 5.399119 4.534552 22 O 3.398776 4.515130 3.112349 5.106176 5.164162 23 O 4.863989 5.164162 5.602121 6.096111 4.515130 6 7 8 9 10 6 C 0.000000 7 H 2.162063 0.000000 8 H 1.101940 2.517233 0.000000 9 C 2.522773 3.984692 3.506911 0.000000 10 H 3.254006 4.508481 4.214188 1.127133 0.000000 11 H 3.304396 4.928663 4.168840 1.123586 1.799828 12 C 1.487714 3.474973 2.204323 1.521871 2.168566 13 H 2.106417 3.832972 2.595158 2.168566 2.255283 14 H 2.159042 4.308119 2.482884 2.180331 2.900575 15 C 2.970769 3.766505 3.682040 2.867958 3.927499 16 C 2.245869 3.274558 2.603905 3.214823 4.307197 17 H 3.643387 3.856648 4.407328 3.488509 4.414193 18 H 2.421518 2.843559 2.478665 4.037868 5.060863 19 C 2.866815 4.480871 2.963043 3.485884 4.571187 20 C 3.799531 5.076771 4.463504 2.946554 3.969216 21 O 3.742045 5.399119 4.111181 3.346048 4.385298 22 O 4.863989 6.096111 5.602121 3.471346 4.296528 23 O 3.398776 5.106176 3.112349 4.336490 5.335761 11 12 13 14 15 11 H 0.000000 12 C 2.180331 0.000000 13 H 2.900575 1.127133 0.000000 14 H 2.294148 1.123586 1.799828 0.000000 15 C 2.908693 3.214823 4.307197 3.411901 0.000000 16 C 3.411901 2.867958 3.927499 2.908693 1.386387 17 H 3.630421 4.037868 5.060863 4.405994 1.092194 18 H 4.405994 3.488509 4.414193 3.630421 2.226988 19 C 3.321088 2.946554 3.969216 2.408311 2.318821 20 C 2.408311 3.485884 4.571187 3.321088 1.488815 21 O 2.751424 3.346048 4.385298 2.751424 2.354508 22 O 2.684851 4.336490 5.335761 4.170267 2.505914 23 O 4.170267 3.471346 4.296528 2.684851 3.526068 16 17 18 19 20 16 C 0.000000 17 H 2.226988 0.000000 18 H 1.092194 2.716838 0.000000 19 C 1.488815 3.357958 2.254477 0.000000 20 C 2.318821 2.254477 3.357958 2.279567 0.000000 21 O 2.354508 3.353819 3.353819 1.409910 1.409910 22 O 3.526068 2.932486 4.545141 3.406696 1.219673 23 O 2.505914 4.545141 2.932486 1.219673 3.406696 21 22 23 21 O 0.000000 22 O 2.234844 0.000000 23 O 2.234844 4.438554 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2146912 0.8759370 0.6731287 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 470.0625409795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000138 0.000085 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.531839863734E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.21D-08 Max=5.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.32D-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 6 -0.007100170 0.012407852 0.003678669 2 6 -0.001115428 -0.001239848 0.002703308 3 1 -0.000376261 0.000428551 0.000135403 4 1 0.000526166 -0.000642854 -0.000208081 5 6 -0.001115428 -0.001239848 -0.002703308 6 6 -0.007100170 0.012407852 -0.003678669 7 1 0.000526166 -0.000642854 0.000208081 8 1 -0.000376261 0.000428551 -0.000135403 9 6 -0.000111440 0.000220202 0.000006332 10 1 -0.000401416 -0.000348286 -0.000122161 11 1 0.000399888 -0.000064404 0.000030495 12 6 -0.000111440 0.000220202 -0.000006332 13 1 -0.000401416 -0.000348286 0.000122161 14 1 0.000399888 -0.000064404 -0.000030495 15 6 0.010202857 -0.010076468 -0.002830217 16 6 0.010202857 -0.010076468 0.002830217 17 1 -0.000920674 0.000721696 0.000107669 18 1 -0.000920674 0.000721696 -0.000107669 19 6 0.000046404 -0.001492053 0.000067683 20 6 0.000046404 -0.001492053 -0.000067683 21 8 -0.001929378 -0.000689092 0.000000000 22 8 -0.000185238 0.000430158 0.000299422 23 8 -0.000185238 0.000430158 -0.000299422 ------------------------------------------------------------------- Cartesian Forces: Max 0.012407852 RMS 0.003608580 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 = 0.000013803 at pt 14 Maximum DWI gradient std dev = 0.022575153 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.53057 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168019 1.485128 1.368460 2 6 0 0.649826 2.364758 0.711301 3 1 0 -0.052273 1.291293 2.446868 4 1 0 1.410226 2.951811 1.246621 5 6 0 0.649826 2.364758 -0.711301 6 6 0 -0.168019 1.485128 -1.368460 7 1 0 1.410226 2.951811 -1.246621 8 1 0 -0.052273 1.291293 -2.446868 9 6 0 -1.446736 1.030998 0.760929 10 1 0 -2.240062 1.744190 1.125922 11 1 0 -1.736691 0.016726 1.147407 12 6 0 -1.446736 1.030998 -0.760929 13 1 0 -2.240062 1.744190 -1.125922 14 1 0 -1.736691 0.016726 -1.147407 15 6 0 1.130197 -0.266774 0.689048 16 6 0 1.130197 -0.266774 -0.689048 17 1 0 1.868302 0.172187 1.363212 18 1 0 1.868302 0.172187 -1.363212 19 6 0 0.230489 -1.364859 -1.139659 20 6 0 0.230489 -1.364859 1.139659 21 8 0 -0.286684 -2.014270 0.000000 22 8 0 -0.106281 -1.819735 2.219621 23 8 0 -0.106281 -1.819735 -2.219621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369115 0.000000 3 H 1.101786 2.158115 0.000000 4 H 2.157976 1.099730 2.517303 0.000000 5 C 2.401672 1.422603 3.408710 2.180894 0.000000 6 C 2.736921 2.401672 3.822002 3.388313 1.369115 7 H 3.388313 2.180894 4.305587 2.493242 1.099730 8 H 3.822002 3.408710 4.893736 4.305587 2.158115 9 C 1.486757 2.485348 2.203332 3.476730 2.888244 10 H 2.102213 2.984706 2.595464 3.846754 3.480222 11 H 2.160046 3.376226 2.479996 4.304375 3.829297 12 C 2.525005 2.888244 3.507456 3.985224 2.485348 13 H 3.253063 3.480222 4.213830 4.517954 2.984706 14 H 3.308553 3.829297 4.169005 4.924345 3.376226 15 C 2.283884 2.675109 2.629779 3.278504 3.019386 16 C 2.997977 3.019386 3.695913 3.766233 2.675109 17 H 2.422901 2.591725 2.472917 2.819527 3.255097 18 H 3.651363 3.255097 4.411090 3.840230 2.591725 19 C 3.817316 4.184727 4.471943 5.071464 3.777483 20 C 2.886795 3.777483 2.973868 4.476255 4.184727 21 O 3.759329 4.534191 4.119328 5.394027 4.534191 22 O 3.413270 4.511841 3.119784 5.100409 5.164493 23 O 4.878551 5.164493 5.608702 6.089522 4.511841 6 7 8 9 10 6 C 0.000000 7 H 2.157976 0.000000 8 H 1.101786 2.517303 0.000000 9 C 2.525005 3.985224 3.507456 0.000000 10 H 3.253063 4.517954 4.213830 1.127488 0.000000 11 H 3.308553 4.924345 4.169005 1.123470 1.799438 12 C 1.486757 3.476730 2.203332 1.521859 2.167537 13 H 2.102213 3.846754 2.595464 2.167537 2.251844 14 H 2.160046 4.304375 2.479996 2.180498 2.899231 15 C 2.997977 3.766233 3.695913 2.886167 3.948858 16 C 2.283884 3.278504 2.629779 3.229122 4.323972 17 H 3.651363 3.840230 4.411090 3.477036 4.405242 18 H 2.422901 2.819527 2.472917 4.029766 5.054269 19 C 2.886795 4.476255 2.973868 3.487900 4.571943 20 C 3.817316 5.071464 4.471943 2.949008 3.971146 21 O 3.759329 5.394027 4.119328 3.346400 4.382854 22 O 4.878551 6.089522 5.608702 3.471495 4.295435 23 O 3.413270 5.100409 3.119784 4.336724 5.333596 11 12 13 14 15 11 H 0.000000 12 C 2.180498 0.000000 13 H 2.899231 1.127488 0.000000 14 H 2.294815 1.123470 1.799438 0.000000 15 C 2.917106 3.229122 4.323972 3.416428 0.000000 16 C 3.416428 2.886167 3.948858 2.917106 1.378096 17 H 3.614791 4.029766 5.054269 4.395833 1.091780 18 H 4.395833 3.477036 4.405242 3.614791 2.224692 19 C 3.318018 2.949008 3.971146 2.403878 2.315045 20 C 2.403878 3.487900 4.571943 3.318018 1.489401 21 O 2.746636 3.346400 4.382854 2.746636 2.352888 22 O 2.679639 4.336724 5.333596 4.167458 2.506636 23 O 4.167458 3.471495 4.295435 2.679639 3.521494 16 17 18 19 20 16 C 0.000000 17 H 2.224692 0.000000 18 H 1.091780 2.726424 0.000000 19 C 1.489401 3.362931 2.257193 0.000000 20 C 2.315045 2.257193 3.362931 2.279318 0.000000 21 O 2.352888 3.359004 3.359004 1.409973 1.409973 22 O 3.521494 2.932605 4.550102 3.406624 1.219280 23 O 2.506636 4.550102 2.932605 1.219280 3.406624 21 22 23 21 O 0.000000 22 O 2.235421 0.000000 23 O 2.235421 4.439242 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2114356 0.8729811 0.6717263 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 469.7418211340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000161 0.000083 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 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) = -0.557798500956E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.55D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.05D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.62D-09 Max=9.88D-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 6 -0.008482691 0.014233081 0.004336630 2 6 -0.001007378 -0.001096170 0.002541564 3 1 -0.000576697 0.000721246 0.000241134 4 1 0.000602057 -0.000710213 -0.000219019 5 6 -0.001007378 -0.001096170 -0.002541564 6 6 -0.008482691 0.014233081 -0.004336630 7 1 0.000602057 -0.000710213 0.000219019 8 1 -0.000576697 0.000721246 -0.000241134 9 6 -0.000441180 0.000562592 0.000030928 10 1 -0.000568922 -0.000478494 -0.000144785 11 1 0.000536666 -0.000086981 0.000019053 12 6 -0.000441180 0.000562592 -0.000030928 13 1 -0.000568922 -0.000478494 0.000144785 14 1 0.000536666 -0.000086981 -0.000019053 15 6 0.011945245 -0.011748245 -0.002550329 16 6 0.011945245 -0.011748245 0.002550329 17 1 -0.000886564 0.000707234 0.000143241 18 1 -0.000886564 0.000707234 -0.000143241 19 6 0.000584716 -0.002267284 0.000160560 20 6 0.000584716 -0.002267284 -0.000160560 21 8 -0.002656429 -0.000762127 0.000000000 22 8 -0.000377036 0.000544297 0.000449733 23 8 -0.000377036 0.000544297 -0.000449733 ------------------------------------------------------------------- Cartesian Forces: Max 0.014233081 RMS 0.004183179 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 = 0.000010300 at pt 45 Maximum DWI gradient std dev = 0.014096577 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 0.79581 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177496 1.501222 1.373196 2 6 0 0.648670 2.363504 0.714160 3 1 0 -0.060837 1.302439 2.450485 4 1 0 1.418604 2.942956 1.244159 5 6 0 0.648670 2.363504 -0.714160 6 6 0 -0.177496 1.501222 -1.373196 7 1 0 1.418604 2.942956 -1.244159 8 1 0 -0.060837 1.302439 -2.450485 9 6 0 -1.447427 1.031787 0.760953 10 1 0 -2.248530 1.737571 1.124193 11 1 0 -1.729217 0.015288 1.147523 12 6 0 -1.447427 1.031787 -0.760953 13 1 0 -2.248530 1.737571 -1.124193 14 1 0 -1.729217 0.015288 -1.147523 15 6 0 1.143466 -0.280115 0.685941 16 6 0 1.143466 -0.280115 -0.685941 17 1 0 1.859812 0.182146 1.367378 18 1 0 1.859812 0.182146 -1.367378 19 6 0 0.231483 -1.367723 -1.139463 20 6 0 0.231483 -1.367723 1.139463 21 8 0 -0.289089 -2.014873 0.000000 22 8 0 -0.106676 -1.819266 2.220034 23 8 0 -0.106676 -1.819266 -2.220034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363969 0.000000 3 H 1.101669 2.155014 0.000000 4 H 2.154712 1.099756 2.516996 0.000000 5 C 2.404815 1.428319 3.412365 2.182561 0.000000 6 C 2.746392 2.404815 3.830621 3.387725 1.363969 7 H 3.387725 2.182561 4.304699 2.488318 1.099756 8 H 3.830621 3.412365 4.900969 4.304699 2.155014 9 C 1.485913 2.483805 2.202363 3.478533 2.888434 10 H 2.099297 2.992272 2.595071 3.862023 3.487851 11 H 2.160270 3.369907 2.477490 4.299926 3.825484 12 C 2.527387 2.888434 3.508449 3.985872 2.483805 13 H 3.252998 3.487851 4.213509 4.528788 2.992272 14 H 3.312078 3.825484 4.169641 4.919366 3.369907 15 C 2.321727 2.689673 2.658653 3.282605 3.032132 16 C 3.026243 3.032132 3.713757 3.766852 2.689673 17 H 2.427059 2.579124 2.473271 2.798557 3.249306 18 H 3.660783 3.249306 4.418147 3.825816 2.579124 19 C 3.835565 4.187126 4.483630 5.066840 3.778490 20 C 2.907359 3.778490 2.988979 4.472379 4.187126 21 O 3.776379 4.534270 4.130561 5.389269 4.534270 22 O 3.427504 4.509298 3.130535 5.094858 5.164843 23 O 4.893051 5.164843 5.617907 6.083245 4.509298 6 7 8 9 10 6 C 0.000000 7 H 2.154712 0.000000 8 H 1.101669 2.516996 0.000000 9 C 2.527387 3.985872 3.508449 0.000000 10 H 3.252998 4.528788 4.213509 1.127759 0.000000 11 H 3.312078 4.919366 4.169641 1.123437 1.799024 12 C 1.485913 3.478533 2.202363 1.521905 2.166488 13 H 2.099297 3.862023 2.595071 2.166488 2.248385 14 H 2.160270 4.299926 2.477490 2.180585 2.897695 15 C 3.026243 3.766852 3.713757 2.905072 3.970990 16 C 2.321727 3.282605 2.658653 3.244583 4.342036 17 H 3.660783 3.825816 4.418147 3.468065 4.399655 18 H 2.427059 2.798557 2.473271 4.023619 5.050322 19 C 2.907359 4.472379 2.988979 3.491127 4.573561 20 C 3.835565 5.066840 4.483630 2.952907 3.974110 21 O 3.776379 5.389269 4.130561 3.347078 4.379961 22 O 4.893051 6.083245 5.617907 3.472036 4.294123 23 O 3.427504 5.094858 3.130535 4.337326 5.331274 11 12 13 14 15 11 H 0.000000 12 C 2.180585 0.000000 13 H 2.897695 1.127759 0.000000 14 H 2.295045 1.123437 1.799024 0.000000 15 C 2.924488 3.244583 4.342036 3.420696 0.000000 16 C 3.420696 2.905072 3.970990 2.924488 1.371882 17 H 3.599626 4.023619 5.050322 4.385624 1.091418 18 H 4.385624 3.468065 4.399655 3.599626 2.223276 19 C 3.314720 2.952907 3.974110 2.399402 2.312294 20 C 2.399402 3.491127 4.573561 3.314720 1.490063 21 O 2.740863 3.347078 4.379961 2.740863 2.352045 22 O 2.673669 4.337326 5.331274 4.163972 2.507046 23 O 4.163972 3.472036 4.294123 2.673669 3.518030 16 17 18 19 20 16 C 0.000000 17 H 2.223276 0.000000 18 H 1.091418 2.734757 0.000000 19 C 1.490063 3.367165 2.259534 0.000000 20 C 2.312294 2.259534 3.367165 2.278926 0.000000 21 O 2.352045 3.363687 3.363687 1.410026 1.410026 22 O 3.518030 2.932532 4.554366 3.406532 1.218965 23 O 2.507046 4.554366 2.932532 1.218965 3.406532 21 22 23 21 O 0.000000 22 O 2.236087 0.000000 23 O 2.236087 4.440067 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2078585 0.8697182 0.6701892 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 469.3754668248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000184 0.000085 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000039 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) = -0.585839345010E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=9.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.33D-08 Max=2.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008832268 0.014352645 0.004358405 2 6 -0.000746116 -0.000809528 0.002030827 3 1 -0.000745023 0.000994866 0.000321287 4 1 0.000584179 -0.000683639 -0.000202580 5 6 -0.000746116 -0.000809528 -0.002030827 6 6 -0.008832268 0.014352645 -0.004358405 7 1 0.000584179 -0.000683639 0.000202580 8 1 -0.000745023 0.000994866 -0.000321287 9 6 -0.000834491 0.000942383 0.000056300 10 1 -0.000681349 -0.000569186 -0.000141550 11 1 0.000625339 -0.000093600 -0.000002533 12 6 -0.000834491 0.000942383 -0.000056300 13 1 -0.000681349 -0.000569186 0.000141550 14 1 0.000625339 -0.000093600 0.000002533 15 6 0.012243365 -0.011992922 -0.001909729 16 6 0.012243365 -0.011992922 0.001909729 17 1 -0.000721403 0.000542292 0.000133022 18 1 -0.000721403 0.000542292 -0.000133022 19 6 0.001245416 -0.002944388 0.000224161 20 6 0.001245416 -0.002944388 -0.000224161 21 8 -0.003144855 -0.000688279 0.000000000 22 8 -0.000565221 0.000605216 0.000535559 23 8 -0.000565221 0.000605216 -0.000535559 ------------------------------------------------------------------- Cartesian Forces: Max 0.014352645 RMS 0.004267394 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= -0.0030036479 Current lowest Hessian eigenvalue = 0.0000005135 Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006464 at pt 45 Maximum DWI gradient std dev = 0.010417800 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.06104 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187139 1.517037 1.377810 2 6 0 0.647858 2.362612 0.716360 3 1 0 -0.071470 1.317037 2.454903 4 1 0 1.426388 2.934654 1.241920 5 6 0 0.647858 2.362612 -0.716360 6 6 0 -0.187139 1.517037 -1.377810 7 1 0 1.426388 2.934654 -1.241920 8 1 0 -0.071470 1.317037 -2.454903 9 6 0 -1.448552 1.033006 0.760997 10 1 0 -2.258286 1.729997 1.122636 11 1 0 -1.720760 0.013778 1.147365 12 6 0 -1.448552 1.033006 -0.760997 13 1 0 -2.258286 1.729997 -1.122636 14 1 0 -1.720760 0.013778 -1.147365 15 6 0 1.156757 -0.293385 0.683663 16 6 0 1.156757 -0.293385 -0.683663 17 1 0 1.853302 0.189395 1.370880 18 1 0 1.853302 0.189395 -1.370880 19 6 0 0.233218 -1.371300 -1.139214 20 6 0 0.233218 -1.371300 1.139214 21 8 0 -0.291831 -2.015388 0.000000 22 8 0 -0.107218 -1.818761 2.220495 23 8 0 -0.107218 -1.818761 -2.220495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360049 0.000000 3 H 1.101594 2.152484 0.000000 4 H 2.152110 1.099797 2.516266 0.000000 5 C 2.407855 1.432721 3.415783 2.183622 0.000000 6 C 2.755620 2.407855 3.839670 3.387638 1.360049 7 H 3.387638 2.183622 4.304273 2.483840 1.099797 8 H 3.839670 3.415783 4.909806 4.304273 2.152484 9 C 1.485229 2.482897 2.201442 3.480350 2.888835 10 H 2.097645 3.001822 2.593769 3.878434 3.496824 11 H 2.159835 3.363501 2.475540 4.294765 3.821105 12 C 2.529811 2.888835 3.509849 3.986630 2.482897 13 H 3.253802 3.496824 4.213251 4.540831 3.001822 14 H 3.314859 3.821105 4.170728 4.913730 3.363501 15 C 2.359136 2.704509 2.690593 3.287033 3.045220 16 C 3.055054 3.045220 3.735317 3.768396 2.704509 17 H 2.434355 2.569896 2.480208 2.781247 3.245388 18 H 3.671693 3.245388 4.428650 3.813847 2.569896 19 C 3.854166 4.190129 4.498629 5.063071 3.780586 20 C 2.928501 3.780586 3.008493 4.469390 4.190129 21 O 3.793066 4.534652 4.144896 5.384938 4.534652 22 O 3.441519 4.507376 3.144750 5.089647 5.165185 23 O 4.907314 5.165185 5.629729 6.077435 4.507376 6 7 8 9 10 6 C 0.000000 7 H 2.152110 0.000000 8 H 1.101594 2.516266 0.000000 9 C 2.529811 3.986630 3.509849 0.000000 10 H 3.253802 4.540831 4.213251 1.127940 0.000000 11 H 3.314859 4.913730 4.170728 1.123478 1.798598 12 C 1.485229 3.480350 2.201442 1.521994 2.165534 13 H 2.097645 3.878434 2.593769 2.165534 2.245272 14 H 2.159835 4.294765 2.475540 2.180543 2.896074 15 C 3.055054 3.768396 3.735317 2.924539 3.993656 16 C 2.359136 3.287033 2.690593 3.260980 4.361113 17 H 3.671693 3.813847 4.428650 3.462062 4.397754 18 H 2.434355 2.781247 2.480208 4.019803 5.049379 19 C 2.928501 4.469390 3.008493 3.495688 4.576199 20 C 3.854166 5.063071 4.498629 2.958392 3.978179 21 O 3.793066 5.384938 4.144896 3.348107 4.376661 22 O 4.907314 6.077435 5.629729 3.473022 4.292560 23 O 3.441519 5.089647 3.144750 4.338323 5.328912 11 12 13 14 15 11 H 0.000000 12 C 2.180543 0.000000 13 H 2.896074 1.127940 0.000000 14 H 2.294729 1.123478 1.798598 0.000000 15 C 2.930780 3.260980 4.361113 3.424488 0.000000 16 C 3.424488 2.924539 3.993656 2.930780 1.367326 17 H 3.585348 4.019803 5.049379 4.375651 1.091109 18 H 4.375651 3.462062 4.397754 3.585348 2.222476 19 C 3.311330 2.958392 3.978179 2.395107 2.310348 20 C 2.395107 3.495688 4.576199 3.311330 1.490756 21 O 2.734190 3.348107 4.376661 2.734190 2.351829 22 O 2.667082 4.338323 5.328912 4.159831 2.507241 23 O 4.159831 3.473022 4.292560 2.667082 3.515471 16 17 18 19 20 16 C 0.000000 17 H 2.222476 0.000000 18 H 1.091109 2.741760 0.000000 19 C 1.490756 3.370610 2.261440 0.000000 20 C 2.310348 2.261440 3.370610 2.278427 0.000000 21 O 2.351829 3.367785 3.367785 1.410083 1.410083 22 O 3.515471 2.932264 4.557883 3.406429 1.218724 23 O 2.507241 4.557883 2.932264 1.218724 3.406429 21 22 23 21 O 0.000000 22 O 2.236815 0.000000 23 O 2.236815 4.440990 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2040458 0.8661761 0.6685429 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 468.9702046202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000202 0.000090 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 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) = -0.613570614453E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.32D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008550137 0.013597047 0.003969094 2 6 -0.000479948 -0.000548492 0.001489812 3 1 -0.000862568 0.001204787 0.000361581 4 1 0.000514686 -0.000604804 -0.000171543 5 6 -0.000479948 -0.000548492 -0.001489812 6 6 -0.008550137 0.013597047 -0.003969094 7 1 0.000514686 -0.000604804 0.000171543 8 1 -0.000862568 0.001204787 -0.000361581 9 6 -0.001197845 0.001286476 0.000070828 10 1 -0.000731709 -0.000614512 -0.000118092 11 1 0.000666282 -0.000084515 -0.000026597 12 6 -0.001197845 0.001286476 -0.000070828 13 1 -0.000731709 -0.000614512 0.000118092 14 1 0.000666282 -0.000084515 0.000026597 15 6 0.011682589 -0.011462763 -0.001315723 16 6 0.011682589 -0.011462763 0.001315723 17 1 -0.000508380 0.000332213 0.000105790 18 1 -0.000508380 0.000332213 -0.000105790 19 6 0.001862024 -0.003447909 0.000248440 20 6 0.001862024 -0.003447909 -0.000248440 21 8 -0.003368777 -0.000533882 0.000000000 22 8 -0.000710606 0.000609412 0.000554073 23 8 -0.000710606 0.000609412 -0.000554073 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597047 RMS 0.004087290 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 = 0.000003623 at pt 34 Maximum DWI gradient std dev = 0.008159154 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.32628 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196831 1.532575 1.382126 2 6 0 0.647331 2.361985 0.718032 3 1 0 -0.084018 1.334895 2.459913 4 1 0 1.433399 2.927091 1.239970 5 6 0 0.647331 2.361985 -0.718032 6 6 0 -0.196831 1.532575 -1.382126 7 1 0 1.433399 2.927091 -1.239970 8 1 0 -0.084018 1.334895 -2.459913 9 6 0 -1.450120 1.034672 0.761050 10 1 0 -2.269019 1.721697 1.121411 11 1 0 -1.711520 0.012318 1.146916 12 6 0 -1.450120 1.034672 -0.761050 13 1 0 -2.269019 1.721697 -1.121411 14 1 0 -1.711520 0.012318 -1.146916 15 6 0 1.169916 -0.306534 0.681993 16 6 0 1.169916 -0.306534 -0.681993 17 1 0 1.848913 0.193906 1.373723 18 1 0 1.848913 0.193906 -1.373723 19 6 0 0.235702 -1.375566 -1.138936 20 6 0 0.235702 -1.375566 1.138936 21 8 0 -0.294825 -2.015790 0.000000 22 8 0 -0.107893 -1.818248 2.220979 23 8 0 -0.107893 -1.818248 -2.220979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357038 0.000000 3 H 1.101557 2.150333 0.000000 4 H 2.150008 1.099849 2.515135 0.000000 5 C 2.410642 1.436065 3.418936 2.184267 0.000000 6 C 2.764252 2.410642 3.848775 3.387877 1.357038 7 H 3.387877 2.184267 4.304274 2.479939 1.099849 8 H 3.848775 3.418936 4.919826 4.304274 2.150333 9 C 1.484714 2.482521 2.200570 3.482140 2.889419 10 H 2.097069 3.012935 2.591415 3.895501 3.506938 11 H 2.158886 3.356941 2.474255 4.288949 3.816169 12 C 2.532162 2.889419 3.511548 3.987482 2.482521 13 H 3.255369 3.506938 4.213043 4.553789 3.012935 14 H 3.316854 3.816169 4.172193 4.907509 3.356941 15 C 2.395936 2.719446 2.725370 3.291974 3.058457 16 C 3.083976 3.058457 3.760082 3.770901 2.719446 17 H 2.444826 2.564039 2.493569 2.767822 3.243425 18 H 3.683994 3.243425 4.442392 3.804515 2.564039 19 C 3.872999 4.193692 4.516695 5.060289 3.783634 20 C 2.950171 3.783634 3.032128 4.467387 4.193692 21 O 3.809300 4.535211 4.162056 5.381112 4.535211 22 O 3.455372 4.505946 3.162273 5.084899 5.165510 23 O 4.921208 5.165510 5.643902 6.072231 4.505946 6 7 8 9 10 6 C 0.000000 7 H 2.150008 0.000000 8 H 1.101557 2.515135 0.000000 9 C 2.532162 3.987482 3.511548 0.000000 10 H 3.255369 4.553789 4.213043 1.128033 0.000000 11 H 3.316854 4.907509 4.172193 1.123580 1.798175 12 C 1.484714 3.482140 2.200570 1.522099 2.164776 13 H 2.097069 3.895501 2.591415 2.164776 2.242823 14 H 2.158886 4.288949 2.474255 2.180338 2.894494 15 C 3.083976 3.770901 3.760082 2.944432 4.016601 16 C 2.395936 3.291974 2.725370 3.278078 4.380898 17 H 3.683994 3.804515 4.442392 3.459173 4.399451 18 H 2.444826 2.767822 2.493569 4.018428 5.051456 19 C 2.950171 4.467387 3.032128 3.501598 4.579938 20 C 3.872999 5.060289 4.516695 2.965475 3.983337 21 O 3.809300 5.381112 4.162056 3.349511 4.373079 22 O 4.921208 6.072231 5.643902 3.474495 4.290772 23 O 3.455372 5.084899 3.162273 4.339725 5.326654 11 12 13 14 15 11 H 0.000000 12 C 2.180338 0.000000 13 H 2.894494 1.128033 0.000000 14 H 2.293832 1.123580 1.798175 0.000000 15 C 2.936068 3.278078 4.380898 3.427718 0.000000 16 C 3.427718 2.944432 4.016601 2.936068 1.363985 17 H 3.572269 4.018428 5.051456 4.366152 1.090857 18 H 4.366152 3.459173 4.399451 3.572269 2.222036 19 C 3.308023 2.965475 3.983337 2.391225 2.308975 20 C 2.391225 3.501598 4.579938 3.308023 1.491437 21 O 2.726841 3.349511 4.373079 2.726841 2.352050 22 O 2.660113 4.339725 5.326654 4.155154 2.507300 23 O 4.155154 3.474495 4.290772 2.660113 3.513590 16 17 18 19 20 16 C 0.000000 17 H 2.222036 0.000000 18 H 1.090857 2.747446 0.000000 19 C 1.491437 3.373300 2.262923 0.000000 20 C 2.308975 2.262923 3.373300 2.277872 0.000000 21 O 2.352050 3.371275 3.371275 1.410149 1.410149 22 O 3.513590 2.931842 4.560673 3.406325 1.218541 23 O 2.507300 4.560673 2.931842 1.218541 3.406325 21 22 23 21 O 0.000000 22 O 2.237569 0.000000 23 O 2.237569 4.441957 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.2000933 0.8623914 0.6668118 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 468.5345845511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000216 0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 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) = -0.639802912251E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007954229 0.012481123 0.003386144 2 6 -0.000264050 -0.000359505 0.001049767 3 1 -0.000926018 0.001332730 0.000361937 4 1 0.000425980 -0.000504919 -0.000135368 5 6 -0.000264050 -0.000359505 -0.001049767 6 6 -0.007954229 0.012481123 -0.003386144 7 1 0.000425980 -0.000504919 0.000135368 8 1 -0.000926018 0.001332730 -0.000361937 9 6 -0.001480000 0.001561296 0.000072087 10 1 -0.000728702 -0.000617035 -0.000085274 11 1 0.000665852 -0.000062571 -0.000047129 12 6 -0.001480000 0.001561296 -0.000072087 13 1 -0.000728702 -0.000617035 0.000085274 14 1 0.000665852 -0.000062571 0.000047129 15 6 0.010706819 -0.010594833 -0.000885894 16 6 0.010706819 -0.010594833 0.000885894 17 1 -0.000305159 0.000140496 0.000076340 18 1 -0.000305159 0.000140496 -0.000076340 19 6 0.002324379 -0.003750674 0.000238380 20 6 0.002324379 -0.003750674 -0.000238380 21 8 -0.003343934 -0.000365235 0.000000000 22 8 -0.000792904 0.000556510 0.000519433 23 8 -0.000792904 0.000556510 -0.000519433 ------------------------------------------------------------------- Cartesian Forces: Max 0.012481123 RMS 0.003788691 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 = 0.000001823 at pt 34 Maximum DWI gradient std dev = 0.006457310 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.59154 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206502 1.547854 1.386031 2 6 0 0.647035 2.361545 0.719300 3 1 0 -0.098205 1.355559 2.465252 4 1 0 1.439548 2.920381 1.238347 5 6 0 0.647035 2.361545 -0.719300 6 6 0 -0.206502 1.547854 -1.386031 7 1 0 1.439548 2.920381 -1.238347 8 1 0 -0.098205 1.355559 -2.465252 9 6 0 -1.452114 1.036788 0.761098 10 1 0 -2.280371 1.712988 1.120600 11 1 0 -1.701767 0.011057 1.146205 12 6 0 -1.452114 1.036788 -0.761098 13 1 0 -2.280371 1.712988 -1.120600 14 1 0 -1.701767 0.011057 -1.146205 15 6 0 1.182842 -0.319553 0.680744 16 6 0 1.182842 -0.319553 -0.680744 17 1 0 1.846566 0.195905 1.375954 18 1 0 1.846566 0.195905 -1.375954 19 6 0 0.238863 -1.380447 -1.138655 20 6 0 0.238863 -1.380447 1.138655 21 8 0 -0.297947 -2.016083 0.000000 22 8 0 -0.108673 -1.817770 2.221458 23 8 0 -0.108673 -1.817770 -2.221458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354677 0.000000 3 H 1.101554 2.148426 0.000000 4 H 2.148284 1.099902 2.513691 0.000000 5 C 2.413098 1.438601 3.421807 2.184664 0.000000 6 C 2.772063 2.413098 3.857601 3.388314 1.354677 7 H 3.388314 2.184664 4.304648 2.476694 1.099902 8 H 3.857601 3.421807 4.930504 4.304648 2.148426 9 C 1.484345 2.482570 2.199734 3.483877 2.890153 10 H 2.097297 3.025124 2.587990 3.912731 3.517892 11 H 2.157563 3.350211 2.473658 4.282583 3.810745 12 C 2.534344 2.890153 3.513405 3.988410 2.482570 13 H 3.257515 3.517892 4.212830 4.567300 3.025124 14 H 3.318099 3.810745 4.173933 4.900828 3.350211 15 C 2.432060 2.734385 2.762526 3.297573 3.071726 16 C 3.112724 3.071726 3.787397 3.774385 2.734385 17 H 2.458242 2.561262 2.512668 2.758145 3.243295 18 H 3.697488 3.243295 4.458901 3.797763 2.561262 19 C 3.891958 4.197750 4.537344 5.058547 3.787475 20 C 2.972287 3.787475 3.059282 4.466397 4.197750 21 O 3.825061 4.535859 4.181547 5.377831 4.535859 22 O 3.469140 4.504914 3.182698 5.080706 5.165833 23 O 4.934671 5.165833 5.659980 6.067727 4.504914 6 7 8 9 10 6 C 0.000000 7 H 2.148284 0.000000 8 H 1.101554 2.513691 0.000000 9 C 2.534344 3.988410 3.513405 0.000000 10 H 3.257515 4.567300 4.212830 1.128050 0.000000 11 H 3.318099 4.900828 4.173933 1.123725 1.797778 12 C 1.484345 3.483877 2.199734 1.522195 2.164264 13 H 2.097297 3.912731 2.587990 2.164264 2.241200 14 H 2.157563 4.282583 2.473658 2.179966 2.893052 15 C 3.112724 3.774385 3.787397 2.964644 4.039621 16 C 2.432060 3.297573 2.762526 3.295689 4.401126 17 H 3.697488 3.797763 4.458901 3.459252 4.404356 18 H 2.458242 2.758145 2.512668 4.019374 5.056276 19 C 2.972287 4.466397 3.059282 3.508773 4.584769 20 C 3.891958 5.058547 4.537344 2.974051 3.989512 21 O 3.825061 5.377831 4.181547 3.351328 4.369407 22 O 4.934671 6.067727 5.659980 3.476491 4.288870 23 O 3.469140 5.080706 3.182698 4.341541 5.324648 11 12 13 14 15 11 H 0.000000 12 C 2.179966 0.000000 13 H 2.893052 1.128050 0.000000 14 H 2.292409 1.123725 1.797778 0.000000 15 C 2.940566 3.295689 4.401126 3.430454 0.000000 16 C 3.430454 2.964644 4.039621 2.940566 1.361489 17 H 3.560565 4.019374 5.056276 4.357307 1.090662 18 H 4.357307 3.459252 4.404356 3.560565 2.221764 19 C 3.304983 2.974051 3.989512 2.387967 2.307987 20 C 2.387967 3.508773 4.584769 3.304983 1.492070 21 O 2.719153 3.351328 4.369407 2.719153 2.352523 22 O 2.653060 4.341541 5.324648 4.150145 2.507282 23 O 4.150145 3.476491 4.288870 2.653060 3.512185 16 17 18 19 20 16 C 0.000000 17 H 2.221764 0.000000 18 H 1.090662 2.751909 0.000000 19 C 1.492070 3.375330 2.264046 0.000000 20 C 2.307987 2.264046 3.375330 2.277310 0.000000 21 O 2.352523 3.374178 3.374178 1.410225 1.410225 22 O 3.512185 2.931335 4.562809 3.406228 1.218399 23 O 2.507282 4.562809 2.931335 1.218399 3.406228 21 22 23 21 O 0.000000 22 O 2.238309 0.000000 23 O 2.238309 4.442915 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1960864 0.8583991 0.6650139 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 468.0767068616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000226 0.000121 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000053 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) = -0.664050255606E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.37D-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 6 -0.007250400 0.011285052 0.002769350 2 6 -0.000108989 -0.000232443 0.000730667 3 1 -0.000941918 0.001381772 0.000331542 4 1 0.000338969 -0.000405426 -0.000100661 5 6 -0.000108989 -0.000232443 -0.000730667 6 6 -0.007250400 0.011285052 -0.002769350 7 1 0.000338969 -0.000405426 0.000100661 8 1 -0.000941918 0.001381772 -0.000331542 9 6 -0.001667787 0.001763457 0.000063616 10 1 -0.000689209 -0.000585430 -0.000053519 11 1 0.000634060 -0.000032212 -0.000060745 12 6 -0.001667787 0.001763457 -0.000063616 13 1 -0.000689209 -0.000585430 0.000053519 14 1 0.000634060 -0.000032212 0.000060745 15 6 0.009603741 -0.009639497 -0.000603409 16 6 0.009603741 -0.009639497 0.000603409 17 1 -0.000139317 -0.000008084 0.000050595 18 1 -0.000139317 -0.000008084 -0.000050595 19 6 0.002590550 -0.003862695 0.000206054 20 6 0.002590550 -0.003862695 -0.000206054 21 8 -0.003119086 -0.000232794 0.000000000 22 8 -0.000810156 0.000451903 0.000452427 23 8 -0.000810156 0.000451903 -0.000452427 ------------------------------------------------------------------- Cartesian Forces: Max 0.011285052 RMS 0.003454368 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 = 0.000000764 at pt 34 Maximum DWI gradient std dev = 0.005247639 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.85682 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216123 1.562912 1.389481 2 6 0 0.646919 2.361244 0.720269 3 1 0 -0.113688 1.378438 2.470659 4 1 0 1.444848 2.914537 1.237056 5 6 0 0.646919 2.361244 -0.720269 6 6 0 -0.216123 1.562912 -1.389481 7 1 0 1.444848 2.914537 -1.237056 8 1 0 -0.113688 1.378438 -2.470659 9 6 0 -1.454498 1.039354 0.761132 10 1 0 -2.292023 1.704205 1.120192 11 1 0 -1.691790 0.010149 1.145293 12 6 0 -1.454498 1.039354 -0.761132 13 1 0 -2.292023 1.704205 -1.120192 14 1 0 -1.691790 0.010149 -1.145293 15 6 0 1.195492 -0.332465 0.679784 16 6 0 1.195492 -0.332465 -0.679784 17 1 0 1.846049 0.195734 1.377646 18 1 0 1.846049 0.195734 -1.377646 19 6 0 0.242572 -1.385832 -1.138391 20 6 0 0.242572 -1.385832 1.138391 21 8 0 -0.301057 -2.016301 0.000000 22 8 0 -0.109518 -1.817382 2.221910 23 8 0 -0.109518 -1.817382 -2.221910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352782 0.000000 3 H 1.101576 2.146694 0.000000 4 H 2.146846 1.099951 2.512053 0.000000 5 C 2.415206 1.440538 3.424391 2.184936 0.000000 6 C 2.778962 2.415206 3.865903 3.388866 1.352782 7 H 3.388866 2.184936 4.305320 2.474112 1.099951 8 H 3.865903 3.424391 4.941318 4.305320 2.146694 9 C 1.484085 2.482945 2.198916 3.485544 2.891002 10 H 2.098056 3.037929 2.583607 3.929728 3.529359 11 H 2.155990 3.343329 2.473705 4.275791 3.804934 12 C 2.536300 2.891002 3.515284 3.989394 2.482945 13 H 3.260028 3.529359 4.212538 4.581017 3.037929 14 H 3.318696 3.804934 4.175850 4.893828 3.343329 15 C 2.467546 2.749298 2.801495 3.303900 3.084988 16 C 3.141174 3.084988 3.816600 3.778819 2.749298 17 H 2.474242 2.561151 2.536540 2.751839 3.244780 18 H 3.711971 3.244780 4.477590 3.793352 2.561151 19 C 3.910963 4.202224 4.559973 5.057805 3.791952 20 C 2.994752 3.791952 3.089182 4.466360 4.202224 21 O 3.840396 4.536556 4.202799 5.375096 4.536556 22 O 3.482914 4.504224 3.205489 5.077110 5.166191 23 O 4.947717 5.166191 5.677454 6.063955 4.504224 6 7 8 9 10 6 C 0.000000 7 H 2.146846 0.000000 8 H 1.101576 2.512053 0.000000 9 C 2.536300 3.989394 3.515284 0.000000 10 H 3.260028 4.581017 4.212538 1.128007 0.000000 11 H 3.318696 4.893828 4.175850 1.123900 1.797425 12 C 1.484085 3.485544 2.198916 1.522263 2.163990 13 H 2.098056 3.929728 2.583607 2.163990 2.240384 14 H 2.155990 4.275791 2.473705 2.179455 2.891803 15 C 3.141174 3.778819 3.816600 2.985122 4.062603 16 C 2.467546 3.303900 2.801495 3.313694 4.421617 17 H 3.711971 3.793352 4.477590 3.461993 4.411962 18 H 2.474242 2.751839 2.536540 4.022397 5.063429 19 C 2.994752 4.466360 3.089182 3.517067 4.590609 20 C 3.910963 5.057805 4.559973 2.983940 3.996602 21 O 3.840396 5.375096 4.202799 3.353621 4.365883 22 O 4.947717 6.063955 5.677454 3.479049 4.287037 23 O 3.482914 5.077110 3.205489 4.343783 5.323020 11 12 13 14 15 11 H 0.000000 12 C 2.179455 0.000000 13 H 2.891803 1.128007 0.000000 14 H 2.290585 1.123900 1.797425 0.000000 15 C 2.944568 3.313694 4.421617 3.432883 0.000000 16 C 3.432883 2.985122 4.062603 2.944568 1.359568 17 H 3.550315 4.022397 5.063429 4.349249 1.090518 18 H 4.349249 3.461993 4.411962 3.550315 2.221539 19 C 3.302382 2.983940 3.996602 2.385491 2.307249 20 C 2.385491 3.517067 4.590609 3.302382 1.492635 21 O 2.711518 3.353621 4.365883 2.711518 2.353098 22 O 2.646235 4.343783 5.323020 4.145058 2.507226 23 O 4.145058 3.479049 4.287037 2.646235 3.511105 16 17 18 19 20 16 C 0.000000 17 H 2.221539 0.000000 18 H 1.090518 2.755292 0.000000 19 C 1.492635 3.376823 2.264891 0.000000 20 C 2.307249 2.264891 3.376823 2.276782 0.000000 21 O 2.353098 3.376547 3.376547 1.410304 1.410304 22 O 3.511105 2.930812 4.564393 3.406145 1.218284 23 O 2.507226 4.564393 2.930812 1.218284 3.406145 21 22 23 21 O 0.000000 22 O 2.239004 0.000000 23 O 2.239004 4.443820 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1920876 0.8542254 0.6631581 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 467.6027252895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000234 0.000145 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000054 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) = -0.686195824759E-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=9.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.29D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=3.95D-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 6 -0.006548146 0.010144101 0.002208905 2 6 -0.000011620 -0.000144995 0.000511677 3 1 -0.000921151 0.001367465 0.000283255 4 1 0.000264281 -0.000318748 -0.000071380 5 6 -0.000011620 -0.000144995 -0.000511677 6 6 -0.006548146 0.010144101 -0.002208905 7 1 0.000264281 -0.000318748 0.000071380 8 1 -0.000921151 0.001367465 -0.000283255 9 6 -0.001771849 0.001906235 0.000051098 10 1 -0.000630338 -0.000530969 -0.000028920 11 1 0.000582038 0.000001844 -0.000066840 12 6 -0.001771849 0.001906235 -0.000051098 13 1 -0.000630338 -0.000530969 0.000028920 14 1 0.000582038 0.000001844 0.000066840 15 6 0.008531904 -0.008719716 -0.000421921 16 6 0.008531904 -0.008719716 0.000421921 17 1 -0.000015815 -0.000113030 0.000030119 18 1 -0.000015815 -0.000113030 -0.000030119 19 6 0.002672896 -0.003817726 0.000163843 20 6 0.002672896 -0.003817726 -0.000163843 21 8 -0.002758977 -0.000163345 0.000000000 22 8 -0.000772713 0.000307211 0.000371506 23 8 -0.000772713 0.000307211 -0.000371506 ------------------------------------------------------------------- Cartesian Forces: Max 0.010144101 RMS 0.003126008 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 = 0.000000174 at pt 34 Maximum DWI gradient std dev = 0.004511553 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12213 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225693 1.577799 1.392484 2 6 0 0.646928 2.361054 0.721019 3 1 0 -0.130116 1.402925 2.475921 4 1 0 1.449386 2.909483 1.236065 5 6 0 0.646928 2.361054 -0.721019 6 6 0 -0.225693 1.577799 -1.392484 7 1 0 1.449386 2.909483 -1.236065 8 1 0 -0.130116 1.402925 -2.475921 9 6 0 -1.457231 1.042374 0.761147 10 1 0 -2.303735 1.695658 1.120113 11 1 0 -1.681849 0.009729 1.144257 12 6 0 -1.457231 1.042374 -0.761147 13 1 0 -2.303735 1.695658 -1.120113 14 1 0 -1.681849 0.009729 -1.144257 15 6 0 1.207870 -0.345313 0.679021 16 6 0 1.207870 -0.345313 -0.679021 17 1 0 1.847126 0.193728 1.378878 18 1 0 1.847126 0.193728 -1.378878 19 6 0 0.246674 -1.391599 -1.138158 20 6 0 0.246674 -1.391599 1.138158 21 8 0 -0.304023 -2.016504 0.000000 22 8 0 -0.110383 -1.817140 2.222319 23 8 0 -0.110383 -1.817140 -2.222319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351230 0.000000 3 H 1.101613 2.145108 0.000000 4 H 2.145633 1.099994 2.510336 0.000000 5 C 2.416992 1.442038 3.426694 2.185153 0.000000 6 C 2.784968 2.416992 3.873535 3.389476 1.351230 7 H 3.389476 2.185153 4.306203 2.472131 1.099994 8 H 3.873535 3.426694 4.951841 4.306203 2.145108 9 C 1.483898 2.483548 2.198108 3.487129 2.891923 10 H 2.099128 3.050974 2.578474 3.946231 3.541035 11 H 2.154263 3.336324 2.474308 4.268681 3.798840 12 C 2.538010 2.891923 3.517078 3.990411 2.483548 13 H 3.262713 3.541035 4.212098 4.594656 3.050974 14 H 3.318778 3.798840 4.177865 4.886629 3.336324 15 C 2.502497 2.764208 2.841723 3.310940 3.098256 16 C 3.169321 3.098256 3.847103 3.784123 2.764208 17 H 2.492472 2.563310 2.564204 2.748440 3.247668 18 H 3.727289 3.247668 4.497901 3.790970 2.563310 19 C 3.929962 4.207035 4.583982 5.057940 3.796922 20 C 3.017472 3.796922 3.121048 4.467148 4.207035 21 O 3.855406 4.537311 4.225271 5.372862 4.537311 22 O 3.496788 4.503857 3.230096 5.074105 5.166630 23 O 4.960414 5.166630 5.695846 6.060880 4.503857 6 7 8 9 10 6 C 0.000000 7 H 2.145633 0.000000 8 H 1.101613 2.510336 0.000000 9 C 2.538010 3.990411 3.517078 0.000000 10 H 3.262713 4.594656 4.212098 1.127921 0.000000 11 H 3.318778 4.886629 4.177865 1.124091 1.797131 12 C 1.483898 3.487129 2.198108 1.522295 2.163906 13 H 2.099128 3.946231 2.578474 2.163906 2.240226 14 H 2.154263 4.268681 2.474308 2.178847 2.890756 15 C 3.169321 3.784123 3.847103 3.005858 4.085523 16 C 2.502497 3.310940 2.841723 3.332045 4.442277 17 H 3.727289 3.790970 4.497901 3.467069 4.421810 18 H 2.492472 2.748440 2.564204 4.027243 5.072514 19 C 3.017472 4.467148 3.121048 3.526312 4.597340 20 C 3.929962 5.057940 4.583982 2.994938 4.004507 21 O 3.855406 5.372862 4.225271 3.356481 4.362757 22 O 4.960414 6.060880 5.695846 3.482218 4.285487 23 O 3.496788 5.074105 3.230096 4.346480 5.321879 11 12 13 14 15 11 H 0.000000 12 C 2.178847 0.000000 13 H 2.890756 1.127921 0.000000 14 H 2.288513 1.124091 1.797131 0.000000 15 C 2.948385 3.332045 4.442277 3.435240 0.000000 16 C 3.435240 3.005858 4.085523 2.948385 1.358043 17 H 3.541549 4.027243 5.072514 4.342088 1.090419 18 H 4.342088 3.467069 4.421810 3.541549 2.221298 19 C 3.300354 2.994938 4.004507 2.383896 2.306675 20 C 2.383896 3.526312 4.597340 3.300354 1.493123 21 O 2.704321 3.356481 4.362757 2.704321 2.353671 22 O 2.639919 4.346480 5.321879 4.140143 2.507156 23 O 4.140143 3.482218 4.285487 2.639919 3.510248 16 17 18 19 20 16 C 0.000000 17 H 2.221298 0.000000 18 H 1.090419 2.757757 0.000000 19 C 1.493123 3.377895 2.265536 0.000000 20 C 2.306675 2.265536 3.377895 2.276315 0.000000 21 O 2.353671 3.378442 3.378442 1.410381 1.410381 22 O 3.510248 2.930328 4.565529 3.406080 1.218188 23 O 2.507156 4.565529 2.930328 1.218188 3.406080 21 22 23 21 O 0.000000 22 O 2.239630 0.000000 23 O 2.239630 4.444638 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1881362 0.8498860 0.6612454 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 467.1164840559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000238 0.000170 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000053 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) = -0.706301809068E-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.65D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005894446 0.009111198 0.001740428 2 6 0.000035350 -0.000079035 0.000364884 3 1 -0.000875262 0.001309430 0.000228807 4 1 0.000205087 -0.000249723 -0.000049041 5 6 0.000035350 -0.000079035 -0.000364884 6 6 -0.005894446 0.009111198 -0.001740428 7 1 0.000205087 -0.000249723 0.000049041 8 1 -0.000875262 0.001309430 -0.000228807 9 6 -0.001812482 0.002007655 0.000039222 10 1 -0.000565054 -0.000464401 -0.000012808 11 1 0.000519804 0.000035749 -0.000066854 12 6 -0.001812482 0.002007655 -0.000039222 13 1 -0.000565054 -0.000464401 0.000012808 14 1 0.000519804 0.000035749 0.000066854 15 6 0.007561334 -0.007884180 -0.000303216 16 6 0.007561334 -0.007884180 0.000303216 17 1 0.000072168 -0.000183930 0.000014833 18 1 0.000072168 -0.000183930 -0.000014833 19 6 0.002614072 -0.003660331 0.000121233 20 6 0.002614072 -0.003660331 -0.000121233 21 8 -0.002328397 -0.000161102 0.000000000 22 8 -0.000696372 0.000138119 0.000289267 23 8 -0.000696372 0.000138119 -0.000289267 ------------------------------------------------------------------- Cartesian Forces: Max 0.009111198 RMS 0.002821856 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 = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.004196950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.38744 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235217 1.592560 1.395081 2 6 0 0.647004 2.360968 0.721609 3 1 0 -0.147161 1.428478 2.480886 4 1 0 1.453291 2.905086 1.235323 5 6 0 0.647004 2.360968 -0.721609 6 6 0 -0.235217 1.592560 -1.395081 7 1 0 1.453291 2.905086 -1.235323 8 1 0 -0.147161 1.428478 -2.480886 9 6 0 -1.460280 1.045863 0.761146 10 1 0 -2.315356 1.687601 1.120269 11 1 0 -1.672156 0.009910 1.143167 12 6 0 -1.460280 1.045863 -0.761146 13 1 0 -2.315356 1.687601 -1.120269 14 1 0 -1.672156 0.009910 -1.143167 15 6 0 1.220005 -0.358142 0.678399 16 6 0 1.220005 -0.358142 -0.678399 17 1 0 1.849601 0.190144 1.379728 18 1 0 1.849601 0.190144 -1.379728 19 6 0 0.251024 -1.397632 -1.137961 20 6 0 0.251024 -1.397632 1.137961 21 8 0 -0.306733 -2.016765 0.000000 22 8 0 -0.111226 -1.817097 2.222674 23 8 0 -0.111226 -1.817097 -2.222674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349936 0.000000 3 H 1.101658 2.143663 0.000000 4 H 2.144599 1.100030 2.508634 0.000000 5 C 2.418499 1.443218 3.428733 2.185348 0.000000 6 C 2.790161 2.418499 3.880437 3.390104 1.349936 7 H 3.390104 2.185348 4.307206 2.470645 1.100030 8 H 3.880437 3.428733 4.961771 4.307206 2.143663 9 C 1.483756 2.484293 2.197312 3.488618 2.892873 10 H 2.100365 3.063972 2.572837 3.962096 3.552676 11 H 2.152449 3.329217 2.475366 4.261333 3.792541 12 C 2.539483 2.892873 3.518728 3.991428 2.484293 13 H 3.265424 3.552676 4.211475 4.608012 3.063972 14 H 3.318475 3.792541 4.179916 4.879311 3.329217 15 C 2.537034 2.779165 2.882726 3.318621 3.111578 16 C 3.197222 3.111578 3.878432 3.790173 2.779165 17 H 2.512662 2.567458 2.594817 2.747513 3.251821 18 H 3.743367 3.251821 4.519388 3.790312 2.567458 19 C 3.948921 4.212111 4.608851 5.058786 3.802266 20 C 3.040360 3.802266 3.154187 4.468592 4.212111 21 O 3.870218 4.538158 4.248524 5.371064 4.538158 22 O 3.510846 4.503813 3.256028 5.071646 5.167199 23 O 4.972854 5.167199 5.714763 6.058421 4.503813 6 7 8 9 10 6 C 0.000000 7 H 2.144599 0.000000 8 H 1.101658 2.508634 0.000000 9 C 2.539483 3.991428 3.518728 0.000000 10 H 3.265424 4.608012 4.211475 1.127808 0.000000 11 H 3.318475 4.879311 4.179916 1.124291 1.796908 12 C 1.483756 3.488618 2.197312 1.522293 2.163956 13 H 2.100365 3.962096 2.572837 2.163956 2.240537 14 H 2.152449 4.261333 2.475366 2.178187 2.889895 15 C 3.197222 3.790173 3.878432 3.026881 4.108417 16 C 2.537034 3.318621 2.882726 3.350739 4.463076 17 H 3.743367 3.790312 4.519388 3.474221 4.433572 18 H 2.512662 2.747513 2.594817 4.033722 5.083230 19 C 3.040360 4.468592 3.154187 3.536360 4.604842 20 C 3.948921 5.058786 4.608851 3.006862 4.013139 21 O 3.870218 5.371064 4.248524 3.360015 4.360263 22 O 4.972854 6.058421 5.714763 3.486050 4.284436 23 O 3.510846 5.071646 3.256028 4.349674 5.321312 11 12 13 14 15 11 H 0.000000 12 C 2.178187 0.000000 13 H 2.889895 1.127808 0.000000 14 H 2.286333 1.124291 1.796908 0.000000 15 C 2.952298 3.350739 4.463076 3.437755 0.000000 16 C 3.437755 3.026881 4.108417 2.952298 1.356799 17 H 3.534291 4.033722 5.083230 4.335926 1.090354 18 H 4.335926 3.474221 4.433572 3.534291 2.221013 19 C 3.298991 3.006862 4.013139 2.383237 2.306216 20 C 2.383237 3.536360 4.604842 3.298991 1.493540 21 O 2.697891 3.360015 4.360263 2.697891 2.354184 22 O 2.634348 4.349674 5.321312 4.135618 2.507091 23 O 4.135618 3.486050 4.284436 2.634348 3.509551 16 17 18 19 20 16 C 0.000000 17 H 2.221013 0.000000 18 H 1.090354 2.759457 0.000000 19 C 1.493540 3.378645 2.266039 0.000000 20 C 2.306216 2.266039 3.378645 2.275923 0.000000 21 O 2.354184 3.379922 3.379922 1.410452 1.410452 22 O 3.509551 2.929917 4.566307 3.406031 1.218103 23 O 2.507091 4.566307 2.929917 1.218103 3.406031 21 22 23 21 O 0.000000 22 O 2.240172 0.000000 23 O 2.240172 4.445347 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1842536 0.8453887 0.6592713 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 466.6199309405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000239 0.000195 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 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) = -0.724512116785E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005303272 0.008196940 0.001366710 2 6 0.000041549 -0.000023319 0.000266939 3 1 -0.000814468 0.001225657 0.000176337 4 1 0.000160218 -0.000197901 -0.000033337 5 6 0.000041549 -0.000023319 -0.000266939 6 6 -0.005303272 0.008196940 -0.001366710 7 1 0.000160218 -0.000197901 0.000033337 8 1 -0.000814468 0.001225657 -0.000176337 9 6 -0.001810415 0.002082849 0.000030357 10 1 -0.000501299 -0.000394101 -0.000003596 11 1 0.000454958 0.000066943 -0.000063078 12 6 -0.001810415 0.002082849 -0.000030357 13 1 -0.000501299 -0.000394101 0.000003596 14 1 0.000454958 0.000066943 0.000063078 15 6 0.006711274 -0.007144134 -0.000222824 16 6 0.006711274 -0.007144134 0.000222824 17 1 0.000134478 -0.000231496 0.000004141 18 1 0.000134478 -0.000231496 -0.000004141 19 6 0.002464958 -0.003435133 0.000084013 20 6 0.002464958 -0.003435133 -0.000084013 21 8 -0.001881591 -0.000214572 0.000000000 22 8 -0.000597186 -0.000039019 0.000212978 23 8 -0.000597186 -0.000039019 -0.000212978 ------------------------------------------------------------------- Cartesian Forces: Max 0.008196940 RMS 0.002548308 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 = 0.000000280 at pt 68 Maximum DWI gradient std dev = 0.004184557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.65277 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244696 1.607230 1.397323 2 6 0 0.647089 2.360991 0.722081 3 1 0 -0.164541 1.454653 2.485463 4 1 0 1.456690 2.901202 1.234768 5 6 0 0.647089 2.360991 -0.722081 6 6 0 -0.244696 1.607230 -1.397323 7 1 0 1.456690 2.901202 -1.234768 8 1 0 -0.164541 1.454653 -2.485463 9 6 0 -1.463620 1.049845 0.761133 10 1 0 -2.326795 1.680229 1.120575 11 1 0 -1.662865 0.010772 1.142072 12 6 0 -1.463620 1.049845 -0.761133 13 1 0 -2.326795 1.680229 -1.120575 14 1 0 -1.662865 0.010772 -1.142072 15 6 0 1.231931 -0.370990 0.677881 16 6 0 1.231931 -0.370990 -0.677881 17 1 0 1.853345 0.185149 1.380266 18 1 0 1.853345 0.185149 -1.380266 19 6 0 0.255499 -1.403835 -1.137803 20 6 0 0.255499 -1.403835 1.137803 21 8 0 -0.309109 -2.017158 0.000000 22 8 0 -0.112009 -1.817297 2.222967 23 8 0 -0.112009 -1.817297 -2.222967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348846 0.000000 3 H 1.101704 2.142359 0.000000 4 H 2.143712 1.100059 2.507016 0.000000 5 C 2.419775 1.444163 3.430529 2.185530 0.000000 6 C 2.794646 2.419775 3.886609 3.390719 1.348846 7 H 3.390719 2.185530 4.308248 2.469535 1.100059 8 H 3.886609 3.430529 4.970925 4.308248 2.142359 9 C 1.483641 2.485099 2.196541 3.489995 2.893807 10 H 2.101679 3.076722 2.566934 3.977257 3.564099 11 H 2.150590 3.322018 2.476786 4.253798 3.786090 12 C 2.540745 2.893807 3.520207 3.992412 2.485099 13 H 3.268069 3.564099 4.210669 4.620949 3.076722 14 H 3.317892 3.786090 4.181958 4.871917 3.322018 15 C 2.571261 2.794229 2.924117 3.326842 3.125005 16 C 3.224943 3.125005 3.910224 3.796839 2.794229 17 H 2.534637 2.573432 2.627730 2.748718 3.257178 18 H 3.760198 3.257178 4.541735 3.791132 2.573432 19 C 3.967818 4.217396 4.634161 5.060168 3.807897 20 C 3.063342 3.807897 3.188037 4.470526 4.217396 21 O 3.884952 4.539152 4.272224 5.369634 4.539152 22 O 3.525150 4.504107 3.282884 5.069673 5.167942 23 O 4.985127 5.167942 5.733911 6.056482 4.504107 6 7 8 9 10 6 C 0.000000 7 H 2.143712 0.000000 8 H 1.101704 2.507016 0.000000 9 C 2.540745 3.992412 3.520207 0.000000 10 H 3.268069 4.620949 4.210669 1.127677 0.000000 11 H 3.317892 4.871917 4.181958 1.124494 1.796762 12 C 1.483641 3.489995 2.196541 1.522265 2.164088 13 H 2.101679 3.977257 2.566934 2.164088 2.241149 14 H 2.150590 4.253798 2.476786 2.177512 2.889197 15 C 3.224943 3.796839 3.910224 3.048229 4.131345 16 C 2.571261 3.326842 2.924117 3.369796 4.484024 17 H 3.760198 3.791132 4.541735 3.483286 4.447052 18 H 2.534637 2.748718 2.627730 4.041725 5.095394 19 C 3.063342 4.470526 3.188037 3.547093 4.613021 20 C 3.967818 5.060168 4.634161 3.019569 4.022436 21 O 3.884952 5.369634 4.272224 3.364331 4.358602 22 O 4.985127 6.056482 5.733911 3.490604 4.284067 23 O 3.525150 5.069673 3.282884 4.353413 5.321394 11 12 13 14 15 11 H 0.000000 12 C 2.177512 0.000000 13 H 2.889197 1.127677 0.000000 14 H 2.284144 1.124494 1.796762 0.000000 15 C 2.956528 3.369796 4.484024 3.440613 0.000000 16 C 3.440613 3.048229 4.131345 2.956528 1.355762 17 H 3.528580 4.041725 5.095394 4.330857 1.090316 18 H 4.330857 3.483286 4.447052 3.528580 2.220679 19 C 3.298342 3.019569 4.022436 2.383537 2.305840 20 C 2.383537 3.547093 4.613021 3.298342 1.493893 21 O 2.692486 3.364331 4.358602 2.692486 2.354612 22 O 2.629700 4.353413 5.321394 4.131643 2.507044 23 O 4.131643 3.490604 4.284067 2.629700 3.508974 16 17 18 19 20 16 C 0.000000 17 H 2.220679 0.000000 18 H 1.090316 2.760531 0.000000 19 C 1.493893 3.379150 2.266444 0.000000 20 C 2.305840 2.266444 3.379150 2.275607 0.000000 21 O 2.354612 3.381050 3.381050 1.410512 1.410512 22 O 3.508974 2.929599 4.566803 3.405993 1.218028 23 O 2.507044 4.566803 2.929599 1.218028 3.405993 21 22 23 21 O 0.000000 22 O 2.240619 0.000000 23 O 2.240619 4.445934 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1804500 0.8407369 0.6572290 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 466.1138227606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000236 0.000217 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 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) = -0.741004362181E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.08D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004774254 0.007393420 0.001075233 2 6 0.000017885 0.000028271 0.000201112 3 1 -0.000746753 0.001129916 0.000130185 4 1 0.000126714 -0.000160108 -0.000022981 5 6 0.000017885 0.000028271 -0.000201112 6 6 -0.004774254 0.007393420 -0.001075233 7 1 0.000126714 -0.000160108 0.000022981 8 1 -0.000746753 0.001129916 -0.000130185 9 6 -0.001782407 0.002141018 0.000024794 10 1 -0.000443010 -0.000325622 0.000001146 11 1 0.000392357 0.000094047 -0.000057615 12 6 -0.001782407 0.002141018 -0.000024794 13 1 -0.000443010 -0.000325622 -0.000001146 14 1 0.000392357 0.000094047 0.000057615 15 6 0.005977119 -0.006494916 -0.000166426 16 6 0.005977119 -0.006494916 0.000166426 17 1 0.000179350 -0.000263920 -0.000002708 18 1 0.000179350 -0.000263920 0.000002708 19 6 0.002270443 -0.003179678 0.000054656 20 6 0.002270443 -0.003179678 -0.000054656 21 8 -0.001457735 -0.000304734 0.000000000 22 8 -0.000488578 -0.000210061 0.000146290 23 8 -0.000488578 -0.000210061 -0.000146290 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393420 RMS 0.002306249 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004333880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 2.91810 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254125 1.621826 1.399263 2 6 0 0.647128 2.361135 0.722464 3 1 0 -0.182019 1.481098 2.489606 4 1 0 1.459688 2.897704 1.234345 5 6 0 0.647128 2.361135 -0.722464 6 6 0 -0.254125 1.621826 -1.399263 7 1 0 1.459688 2.897704 -1.234345 8 1 0 -0.182019 1.481098 -2.489606 9 6 0 -1.467230 1.054344 0.761111 10 1 0 -2.338006 1.673683 1.120972 11 1 0 -1.654088 0.012368 1.140998 12 6 0 -1.467230 1.054344 -0.761111 13 1 0 -2.338006 1.673683 -1.120972 14 1 0 -1.654088 0.012368 -1.140998 15 6 0 1.243678 -0.383883 0.677443 16 6 0 1.243678 -0.383883 -0.677443 17 1 0 1.858281 0.178839 1.380551 18 1 0 1.858281 0.178839 -1.380551 19 6 0 0.260012 -1.410137 -1.137679 20 6 0 0.260012 -1.410137 1.137679 21 8 0 -0.311104 -2.017748 0.000000 22 8 0 -0.112703 -1.817772 2.223196 23 8 0 -0.112703 -1.817772 -2.223196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347921 0.000000 3 H 1.101749 2.141200 0.000000 4 H 2.142946 1.100083 2.505524 0.000000 5 C 2.420860 1.444929 3.432105 2.185695 0.000000 6 C 2.798526 2.420860 3.892082 3.391299 1.347921 7 H 3.391299 2.185695 4.309268 2.468691 1.100083 8 H 3.892082 3.432105 4.979212 4.309268 2.141200 9 C 1.483542 2.485902 2.195810 3.491243 2.894686 10 H 2.103021 3.089082 2.560963 3.991687 3.575175 11 H 2.148710 3.314736 2.478487 4.246113 3.779523 12 C 2.541825 2.894686 3.521512 3.993328 2.485902 13 H 3.270602 3.575175 4.209708 4.633382 3.089082 14 H 3.317104 3.779523 4.183951 4.864465 3.314736 15 C 2.605246 2.809452 2.965586 3.335508 3.138588 16 C 3.252536 3.138588 3.942203 3.803999 2.809452 17 H 2.558284 2.581159 2.662462 2.751814 3.263737 18 H 3.777808 3.263737 4.564736 3.793255 2.581159 19 C 3.986629 4.222852 4.659595 5.061938 3.813758 20 C 3.086350 3.813758 3.222163 4.472813 4.222852 21 O 3.899702 4.540350 4.296129 5.368517 4.540350 22 O 3.539732 4.504753 3.310336 5.068131 5.168899 23 O 4.997303 5.168899 5.753073 6.054975 4.504753 6 7 8 9 10 6 C 0.000000 7 H 2.142946 0.000000 8 H 1.101749 2.505524 0.000000 9 C 2.541825 3.993328 3.521512 0.000000 10 H 3.270602 4.633382 4.209708 1.127533 0.000000 11 H 3.317104 4.864465 4.183951 1.124698 1.796695 12 C 1.483542 3.491243 2.195810 1.522222 2.164271 13 H 2.103021 3.991687 2.560963 2.164271 2.241944 14 H 2.148710 4.246113 2.478487 2.176845 2.888637 15 C 3.252536 3.803999 3.942203 3.069939 4.154367 16 C 2.605246 3.335508 2.965586 3.389242 4.505146 17 H 3.777808 3.793255 4.564736 3.494172 4.462148 18 H 2.558284 2.751814 2.662462 4.051203 5.108914 19 C 3.086350 4.472813 3.222163 3.558432 4.621812 20 C 3.986629 5.061938 4.659595 3.032958 4.032359 21 O 3.899702 5.368517 4.296129 3.369521 4.357932 22 O 4.997303 6.054975 5.753073 3.495925 4.284522 23 O 3.539732 5.068131 3.310336 4.357739 5.322188 11 12 13 14 15 11 H 0.000000 12 C 2.176845 0.000000 13 H 2.888637 1.127533 0.000000 14 H 2.281997 1.124698 1.796695 0.000000 15 C 2.961241 3.389242 4.505146 3.443950 0.000000 16 C 3.443950 3.069939 4.154367 2.961241 1.354886 17 H 3.524462 4.051203 5.108914 4.326969 1.090299 18 H 4.326969 3.494172 4.462148 3.524462 2.220300 19 C 3.298434 3.032958 4.032359 2.384807 2.305530 20 C 2.384807 3.558432 4.621812 3.298434 1.494194 21 O 2.688281 3.369521 4.357932 2.688281 2.354950 22 O 2.626106 4.357739 5.322188 4.128327 2.507022 23 O 4.128327 3.495925 4.284522 2.626106 3.508492 16 17 18 19 20 16 C 0.000000 17 H 2.220300 0.000000 18 H 1.090299 2.761102 0.000000 19 C 1.494194 3.379466 2.266781 0.000000 20 C 2.305530 2.266781 3.379466 2.275359 0.000000 21 O 2.354950 3.381884 3.381884 1.410559 1.410559 22 O 3.508492 2.929383 4.567080 3.405960 1.217961 23 O 2.507022 4.567080 2.929383 1.217961 3.405960 21 22 23 21 O 0.000000 22 O 2.240971 0.000000 23 O 2.240971 4.446391 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1767304 0.8359336 0.6551119 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 465.5983704302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000230 0.000234 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000038 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) = -0.755964651565E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004302106 0.006686778 0.000849038 2 6 -0.000025027 0.000078906 0.000156186 3 1 -0.000677702 0.001031435 0.000091862 4 1 0.000101414 -0.000132471 -0.000016445 5 6 -0.000025027 0.000078906 -0.000156186 6 6 -0.004302106 0.006686778 -0.000849038 7 1 0.000101414 -0.000132471 0.000016445 8 1 -0.000677702 0.001031435 -0.000091862 9 6 -0.001740062 0.002185748 0.000021702 10 1 -0.000391574 -0.000262093 0.000003456 11 1 0.000334541 0.000116533 -0.000051870 12 6 -0.001740062 0.002185748 -0.000021702 13 1 -0.000391574 -0.000262093 -0.000003456 14 1 0.000334541 0.000116533 0.000051870 15 6 0.005345818 -0.005926782 -0.000125713 16 6 0.005345818 -0.005926782 0.000125713 17 1 0.000212201 -0.000286433 -0.000006533 18 1 0.000212201 -0.000286433 0.000006533 19 6 0.002063233 -0.002921152 0.000033296 20 6 0.002063233 -0.002921152 -0.000033296 21 8 -0.001080888 -0.000411636 0.000000000 22 8 -0.000380291 -0.000364652 0.000090689 23 8 -0.000380291 -0.000364652 -0.000090689 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686778 RMS 0.002094037 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004537580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.18343 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263487 1.636344 1.400943 2 6 0 0.647075 2.361419 0.722779 3 1 0 -0.199404 1.507537 2.493300 4 1 0 1.462359 2.894502 1.234012 5 6 0 0.647075 2.361419 -0.722779 6 6 0 -0.263487 1.636344 -1.400943 7 1 0 1.462359 2.894502 -1.234012 8 1 0 -0.199404 1.507537 -2.493300 9 6 0 -1.471098 1.059380 0.761086 10 1 0 -2.348966 1.668061 1.121425 11 1 0 -1.645904 0.014723 1.139956 12 6 0 -1.471098 1.059380 -0.761086 13 1 0 -2.348966 1.668061 -1.121425 14 1 0 -1.645904 0.014723 -1.139956 15 6 0 1.255267 -0.396835 0.677070 16 6 0 1.255267 -0.396835 -0.677070 17 1 0 1.864356 0.171275 1.380640 18 1 0 1.864356 0.171275 -1.380640 19 6 0 0.264504 -1.416490 -1.137585 20 6 0 0.264504 -1.416490 1.137585 21 8 0 -0.312700 -2.018580 0.000000 22 8 0 -0.113285 -1.818539 2.223360 23 8 0 -0.113285 -1.818539 -2.223360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347131 0.000000 3 H 1.101790 2.140184 0.000000 4 H 2.142281 1.100102 2.504184 0.000000 5 C 2.421787 1.445558 3.433483 2.185840 0.000000 6 C 2.801887 2.421787 3.896900 3.391827 1.347131 7 H 3.391827 2.185840 4.310219 2.468024 1.100102 8 H 3.896900 3.433483 4.986600 4.310219 2.140184 9 C 1.483452 2.486651 2.195134 3.492349 2.895483 10 H 2.104367 3.100956 2.555078 4.005375 3.585819 11 H 2.146823 3.307382 2.480402 4.238310 3.772866 12 C 2.542752 2.895483 3.522652 3.994153 2.486651 13 H 3.273007 3.585819 4.208637 4.645260 3.100956 14 H 3.316158 3.772866 4.185857 4.856969 3.307382 15 C 2.639020 2.824882 3.006891 3.344544 3.152371 16 C 3.280026 3.152371 3.974160 3.811564 2.824882 17 H 2.583516 2.590616 2.698651 2.756641 3.271525 18 H 3.796228 3.271525 4.588258 3.796574 2.590616 19 C 4.005333 4.228464 4.684919 5.063988 3.819819 20 C 3.109329 3.819819 3.256241 4.475355 4.228464 21 O 3.914528 4.541802 4.320055 5.367680 4.541802 22 O 3.554596 4.505768 3.338123 5.066974 5.170101 23 O 5.009427 5.170101 5.772095 6.053828 4.505768 6 7 8 9 10 6 C 0.000000 7 H 2.142281 0.000000 8 H 1.101790 2.504184 0.000000 9 C 2.542752 3.994153 3.522652 0.000000 10 H 3.273007 4.645260 4.208637 1.127381 0.000000 11 H 3.316158 4.856969 4.185857 1.124903 1.796709 12 C 1.483452 3.492349 2.195134 1.522173 2.164485 13 H 2.104367 4.005375 2.555078 2.164485 2.242850 14 H 2.146823 4.238310 2.480402 2.176196 2.888194 15 C 3.280026 3.811564 3.974160 3.092037 4.177529 16 C 2.639020 3.344544 3.006891 3.409095 4.526464 17 H 3.796228 3.796574 4.588258 3.506827 4.478800 18 H 2.583516 2.756641 2.698651 4.062140 5.123747 19 C 3.109329 4.475355 3.256241 3.570322 4.631177 20 C 4.005333 5.063988 4.684919 3.046965 4.042887 21 O 3.914528 5.367680 4.320055 3.375645 4.358359 22 O 5.009427 6.053828 5.772095 3.502045 4.285897 23 O 3.554596 5.066974 3.338123 4.362683 5.323743 11 12 13 14 15 11 H 0.000000 12 C 2.176196 0.000000 13 H 2.888194 1.127381 0.000000 14 H 2.279912 1.124903 1.796709 0.000000 15 C 2.966554 3.409095 4.526464 3.447863 0.000000 16 C 3.447863 3.092037 4.177529 2.966554 1.354139 17 H 3.521983 4.062140 5.123747 4.324331 1.090298 18 H 4.324331 3.506827 4.478800 3.521983 2.219889 19 C 3.299276 3.046965 4.042887 2.387056 2.305272 20 C 2.387056 3.570322 4.631177 3.299276 1.494450 21 O 2.685378 3.375645 4.358359 2.685378 2.355207 22 O 2.623650 4.362683 5.323743 4.125733 2.507029 23 O 4.125733 3.502045 4.285897 2.623650 3.508087 16 17 18 19 20 16 C 0.000000 17 H 2.219889 0.000000 18 H 1.090298 2.761280 0.000000 19 C 1.494450 3.379642 2.267068 0.000000 20 C 2.305272 2.267068 3.379642 2.275169 0.000000 21 O 2.355207 3.382484 3.382484 1.410594 1.410594 22 O 3.508087 2.929266 4.567192 3.405924 1.217899 23 O 2.507029 4.567192 2.929266 1.217899 3.405924 21 22 23 21 O 0.000000 22 O 2.241230 0.000000 23 O 2.241230 4.446721 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1730971 0.8309835 0.6529151 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 465.0736788872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000220 0.000248 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 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) = -0.769572846702E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.94D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003880493 0.006062733 0.000672253 2 6 -0.000078308 0.000130300 0.000124831 3 1 -0.000610781 0.000935685 0.000061231 4 1 0.000081722 -0.000111579 -0.000012396 5 6 -0.000078308 0.000130300 -0.000124831 6 6 -0.003880493 0.006062733 -0.000672253 7 1 0.000081722 -0.000111579 0.000012396 8 1 -0.000610781 0.000935685 -0.000061231 9 6 -0.001690338 0.002216992 0.000020007 10 1 -0.000346980 -0.000204973 0.000004617 11 1 0.000282471 0.000134374 -0.000046526 12 6 -0.001690338 0.002216992 -0.000020007 13 1 -0.000346980 -0.000204973 -0.000004617 14 1 0.000282471 0.000134374 0.000046526 15 6 0.004802994 -0.005429427 -0.000095695 16 6 0.004802994 -0.005429427 0.000095695 17 1 0.000236145 -0.000302101 -0.000008146 18 1 0.000236145 -0.000302101 0.000008146 19 6 0.001863343 -0.002676251 0.000018772 20 6 0.001863343 -0.002676251 -0.000018772 21 8 -0.000762486 -0.000518421 0.000000000 22 8 -0.000278533 -0.000496542 0.000046331 23 8 -0.000278533 -0.000496542 -0.000046331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062733 RMS 0.001908805 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 = 0.000000310 at pt 68 Maximum DWI gradient std dev = 0.004731649 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.44876 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272760 1.650770 1.402398 2 6 0 0.646890 2.361869 0.723040 3 1 0 -0.216544 1.533753 2.496548 4 1 0 1.464746 2.891546 1.233736 5 6 0 0.646890 2.361869 -0.723040 6 6 0 -0.272760 1.650770 -1.402398 7 1 0 1.464746 2.891546 -1.233736 8 1 0 -0.216544 1.533753 -2.496548 9 6 0 -1.475211 1.064959 0.761062 10 1 0 -2.359661 1.663427 1.121915 11 1 0 -1.638370 0.017841 1.138945 12 6 0 -1.475211 1.064959 -0.761062 13 1 0 -2.359661 1.663427 -1.121915 14 1 0 -1.638370 0.017841 -1.138945 15 6 0 1.266714 -0.409854 0.676749 16 6 0 1.266714 -0.409854 -0.676749 17 1 0 1.871525 0.162502 1.380582 18 1 0 1.871525 0.162502 -1.380582 19 6 0 0.268943 -1.422866 -1.137512 20 6 0 0.268943 -1.422866 1.137512 21 8 0 -0.313908 -2.019679 0.000000 22 8 0 -0.113740 -1.819601 2.223465 23 8 0 -0.113740 -1.819601 -2.223465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346457 0.000000 3 H 1.101825 2.139306 0.000000 4 H 2.141705 1.100117 2.503005 0.000000 5 C 2.422582 1.446079 3.434682 2.185960 0.000000 6 C 2.804797 2.422582 3.901107 3.392294 1.346457 7 H 3.392294 2.185960 4.311075 2.467473 1.100117 8 H 3.901107 3.434682 4.993097 4.311075 2.139306 9 C 1.483367 2.487315 2.194521 3.493307 2.896178 10 H 2.105704 3.112278 2.549389 4.018317 3.595974 11 H 2.144937 3.299978 2.482471 4.230425 3.766147 12 C 2.543545 2.896178 3.523639 3.994870 2.487315 13 H 3.275283 3.595974 4.207498 4.656551 3.112278 14 H 3.315083 3.766147 4.187647 4.849446 3.299978 15 C 2.672586 2.840559 3.047840 3.353907 3.166392 16 C 3.307416 3.166392 4.005930 3.819478 2.840559 17 H 2.610244 2.601790 2.736008 2.763098 3.280575 18 H 3.815479 3.280575 4.612212 3.801027 2.601790 19 C 4.023907 4.234232 4.709956 5.066253 3.826076 20 C 3.132227 3.826076 3.290026 4.478098 4.234232 21 O 3.929455 4.543554 4.343859 5.367108 4.543554 22 O 3.569722 4.507164 3.366025 5.066171 5.171571 23 O 5.021519 5.171571 5.790862 6.052997 4.507164 6 7 8 9 10 6 C 0.000000 7 H 2.141705 0.000000 8 H 1.101825 2.503005 0.000000 9 C 2.543545 3.994870 3.523639 0.000000 10 H 3.275283 4.656551 4.207498 1.127223 0.000000 11 H 3.315083 4.849446 4.187647 1.125110 1.796804 12 C 1.483367 3.493307 2.194521 1.522123 2.164721 13 H 2.105704 4.018317 2.549389 2.164721 2.243830 14 H 2.144937 4.230425 2.482471 2.175569 2.887854 15 C 3.307416 3.819478 4.005930 3.114536 4.200864 16 C 2.672586 3.353907 3.047840 3.429362 4.547997 17 H 3.815479 3.801027 4.612212 3.521203 4.496957 18 H 2.610244 2.763098 2.736008 4.074519 5.139864 19 C 3.132227 4.478098 3.290026 3.582726 4.641096 20 C 4.023907 5.066253 4.709956 3.061545 4.054011 21 O 3.929455 5.367108 4.343859 3.382725 4.359939 22 O 5.021519 6.052997 5.790862 3.508976 4.288247 23 O 3.569722 5.066171 3.366025 4.368259 5.326088 11 12 13 14 15 11 H 0.000000 12 C 2.175569 0.000000 13 H 2.887854 1.127223 0.000000 14 H 2.277889 1.125110 1.796804 0.000000 15 C 2.972551 3.429362 4.547997 3.452416 0.000000 16 C 3.452416 3.114536 4.200864 2.972551 1.353498 17 H 3.521175 4.074519 5.139864 4.322997 1.090307 18 H 4.322997 3.521203 4.496957 3.521175 2.219459 19 C 3.300869 3.061545 4.054011 2.390289 2.305057 20 C 2.390289 3.582726 4.641096 3.300869 1.494672 21 O 2.683819 3.382725 4.359939 2.683819 2.355397 22 O 2.622380 4.368259 5.326088 4.123893 2.507064 23 O 4.123893 3.508976 4.288247 2.622380 3.507746 16 17 18 19 20 16 C 0.000000 17 H 2.219459 0.000000 18 H 1.090307 2.761164 0.000000 19 C 1.494672 3.379713 2.267321 0.000000 20 C 2.305057 2.267321 3.379713 2.275024 0.000000 21 O 2.355397 3.382904 3.382904 1.410615 1.410615 22 O 3.507746 2.929242 4.567184 3.405879 1.217842 23 O 2.507064 4.567184 2.929242 1.217842 3.405879 21 22 23 21 O 0.000000 22 O 2.241405 0.000000 23 O 2.241405 4.446931 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1695511 0.8258943 0.6506356 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 464.5399796177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000209 0.000259 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.781993678132E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.88D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003503338 0.005508440 0.000532222 2 6 -0.000135455 0.000183441 0.000102262 3 1 -0.000547835 0.000845468 0.000037420 4 1 0.000065772 -0.000094874 -0.000009857 5 6 -0.000135455 0.000183441 -0.000102262 6 6 -0.003503338 0.005508440 -0.000532222 7 1 0.000065772 -0.000094874 0.000009857 8 1 -0.000547835 0.000845468 -0.000037420 9 6 -0.001636665 0.002233113 0.000018877 10 1 -0.000308591 -0.000154671 0.000005304 11 1 0.000236220 0.000147831 -0.000041784 12 6 -0.001636665 0.002233113 -0.000018877 13 1 -0.000308591 -0.000154671 -0.000005304 14 1 0.000236220 0.000147831 0.000041784 15 6 0.004335433 -0.004993435 -0.000073163 16 6 0.004335433 -0.004993435 0.000073163 17 1 0.000252946 -0.000312727 -0.000008295 18 1 0.000252946 -0.000312727 0.000008295 19 6 0.001680667 -0.002452993 0.000009505 20 6 0.001680667 -0.002452993 -0.000009505 21 8 -0.000504880 -0.000613041 0.000000000 22 8 -0.000186713 -0.000603072 0.000012525 23 8 -0.000186713 -0.000603072 -0.000012525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005508440 RMS 0.001747128 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004881276 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.71409 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281919 1.665079 1.403653 2 6 0 0.646540 2.362513 0.723257 3 1 0 -0.233317 1.559575 2.499366 4 1 0 1.466869 2.888819 1.233498 5 6 0 0.646540 2.362513 -0.723257 6 6 0 -0.281919 1.665079 -1.403653 7 1 0 1.466869 2.888819 -1.233498 8 1 0 -0.233317 1.559575 -2.499366 9 6 0 -1.479556 1.071070 0.761038 10 1 0 -2.370085 1.659812 1.122432 11 1 0 -1.631525 0.021702 1.137961 12 6 0 -1.479556 1.071070 -0.761038 13 1 0 -2.370085 1.659812 -1.122432 14 1 0 -1.631525 0.021702 -1.137961 15 6 0 1.278030 -0.422944 0.676473 16 6 0 1.278030 -0.422944 -0.676473 17 1 0 1.879732 0.152567 1.380422 18 1 0 1.879732 0.152567 -1.380422 19 6 0 0.273313 -1.429254 -1.137457 20 6 0 0.273313 -1.429254 1.137457 21 8 0 -0.314759 -2.021052 0.000000 22 8 0 -0.114059 -1.820949 2.223517 23 8 0 -0.114059 -1.820949 -2.223517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345879 0.000000 3 H 1.101853 2.138556 0.000000 4 H 2.141204 1.100129 2.501988 0.000000 5 C 2.423262 1.446514 3.435718 2.186053 0.000000 6 C 2.807307 2.423262 3.904747 3.392694 1.345879 7 H 3.392694 2.186053 4.311821 2.466997 1.100129 8 H 3.904747 3.435718 4.998732 4.311821 2.138556 9 C 1.483284 2.487877 2.193976 3.494116 2.896764 10 H 2.107024 3.123004 2.543968 4.030510 3.605604 11 H 2.143062 3.292561 2.484645 4.222503 3.759403 12 C 2.544223 2.896764 3.524483 3.995473 2.487877 13 H 3.277433 3.605604 4.206334 4.667235 3.123004 14 H 3.313899 3.759403 4.189294 4.841924 3.292561 15 C 2.705933 2.856526 3.088282 3.363586 3.180691 16 C 3.334697 3.180691 4.037388 3.827718 2.856526 17 H 2.638365 2.614668 2.774289 2.771122 3.290910 18 H 3.835557 3.290910 4.636528 3.806587 2.614668 19 C 4.042329 4.240172 4.734580 5.068704 3.832540 20 C 3.155003 3.832540 3.323337 4.481022 4.240172 21 O 3.944475 4.545639 4.367419 5.366801 4.545639 22 O 3.585073 4.508952 3.393856 5.065707 5.173330 23 O 5.033581 5.173330 5.809285 6.052455 4.508952 6 7 8 9 10 6 C 0.000000 7 H 2.141204 0.000000 8 H 1.101853 2.501988 0.000000 9 C 2.544223 3.995473 3.524483 0.000000 10 H 3.277433 4.667235 4.206334 1.127060 0.000000 11 H 3.313899 4.841924 4.189294 1.125317 1.796974 12 C 1.483284 3.494116 2.193976 1.522077 2.164976 13 H 2.107024 4.030510 2.543968 2.164976 2.244864 14 H 2.143062 4.222503 2.484645 2.174964 2.887603 15 C 3.334697 3.827718 4.037388 3.137436 4.224392 16 C 2.705933 3.363586 3.088282 3.450043 4.569756 17 H 3.835557 3.806587 4.636528 3.537244 4.516557 18 H 2.638365 2.771122 2.774289 4.088314 5.157228 19 C 3.155003 4.481022 3.323337 3.595616 4.651557 20 C 4.042329 5.068704 4.734580 3.076664 4.065724 21 O 3.944475 5.366801 4.367419 3.390745 4.362680 22 O 5.033581 6.052455 5.809285 3.516704 4.291590 23 O 3.585073 5.065707 3.393856 4.374464 5.329233 11 12 13 14 15 11 H 0.000000 12 C 2.174964 0.000000 13 H 2.887603 1.127060 0.000000 14 H 2.275922 1.125317 1.796974 0.000000 15 C 2.979294 3.450043 4.569756 3.457657 0.000000 16 C 3.457657 3.137436 4.224392 2.979294 1.352946 17 H 3.522051 4.088314 5.157228 4.322997 1.090322 18 H 4.322997 3.537244 4.516557 3.522051 2.219025 19 C 3.303212 3.076664 4.065724 2.394511 2.304877 20 C 2.394511 3.595616 4.651557 3.303212 1.494865 21 O 2.683593 3.390745 4.362680 2.683593 2.355534 22 O 2.622308 4.374464 5.329233 4.122815 2.507125 23 O 4.122815 3.516704 4.291590 2.622308 3.507460 16 17 18 19 20 16 C 0.000000 17 H 2.219025 0.000000 18 H 1.090322 2.760843 0.000000 19 C 1.494865 3.379712 2.267548 0.000000 20 C 2.304877 2.267548 3.379712 2.274913 0.000000 21 O 2.355534 3.383190 3.383190 1.410624 1.410624 22 O 3.507460 2.929297 4.567094 3.405822 1.217789 23 O 2.507125 4.567094 2.929297 1.217789 3.405822 21 22 23 21 O 0.000000 22 O 2.241506 0.000000 23 O 2.241506 4.447034 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1660930 0.8206761 0.6482731 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 463.9977058207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000197 0.000268 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 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) = -0.793372074678E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.82D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003165011 0.005012847 0.000419766 2 6 -0.000192328 0.000238861 0.000085385 3 1 -0.000489649 0.000761901 0.000019343 4 1 0.000052322 -0.000080608 -0.000008186 5 6 -0.000192328 0.000238861 -0.000085385 6 6 -0.003165011 0.005012847 -0.000419766 7 1 0.000052322 -0.000080608 0.000008186 8 1 -0.000489649 0.000761901 -0.000019343 9 6 -0.001580236 0.002232489 0.000017809 10 1 -0.000275523 -0.000111062 0.000005785 11 1 0.000195446 0.000157279 -0.000037599 12 6 -0.001580236 0.002232489 -0.000017809 13 1 -0.000275523 -0.000111062 -0.000005785 14 1 0.000195446 0.000157279 0.000037599 15 6 0.003931641 -0.004610464 -0.000056005 16 6 0.003931641 -0.004610464 0.000056005 17 1 0.000263741 -0.000319438 -0.000007597 18 1 0.000263741 -0.000319438 0.000007597 19 6 0.001518283 -0.002253450 0.000003991 20 6 0.001518283 -0.002253450 -0.000003991 21 8 -0.000304725 -0.000688196 0.000000000 22 8 -0.000106324 -0.000684256 -0.000011956 23 8 -0.000106324 -0.000684256 0.000011956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012847 RMS 0.001605449 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004968922 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 3.97942 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290940 1.679242 1.404728 2 6 0 0.646000 2.363383 0.723439 3 1 0 -0.249624 1.584865 2.501775 4 1 0 1.468729 2.886334 1.233286 5 6 0 0.646000 2.363383 -0.723439 6 6 0 -0.290940 1.679242 -1.404728 7 1 0 1.468729 2.886334 -1.233286 8 1 0 -0.249624 1.584865 -2.501775 9 6 0 -1.484116 1.077691 0.761018 10 1 0 -2.380231 1.657224 1.122969 11 1 0 -1.625396 0.026271 1.137003 12 6 0 -1.484116 1.077691 -0.761018 13 1 0 -2.380231 1.657224 -1.122969 14 1 0 -1.625396 0.026271 -1.137003 15 6 0 1.289229 -0.436112 0.676235 16 6 0 1.289229 -0.436112 -0.676235 17 1 0 1.888914 0.141520 1.380197 18 1 0 1.888914 0.141520 -1.380197 19 6 0 0.277611 -1.435649 -1.137413 20 6 0 0.277611 -1.435649 1.137413 21 8 0 -0.315295 -2.022684 0.000000 22 8 0 -0.114238 -1.822568 2.223524 23 8 0 -0.114238 -1.822568 -2.223524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345385 0.000000 3 H 1.101874 2.137922 0.000000 4 H 2.140770 1.100138 2.501123 0.000000 5 C 2.423840 1.446878 3.436602 2.186123 0.000000 6 C 2.809455 2.423840 3.907861 3.393026 1.345385 7 H 3.393026 2.186123 4.312452 2.466573 1.100138 8 H 3.907861 3.436602 5.003550 4.312452 2.137922 9 C 1.483204 2.488335 2.193497 3.494784 2.897242 10 H 2.108320 3.133108 2.538864 4.041952 3.614687 11 H 2.141206 3.285174 2.486879 4.214598 3.752676 12 C 2.544796 2.897242 3.525197 3.995964 2.488335 13 H 3.279463 3.614687 4.205175 4.677301 3.133108 14 H 3.312624 3.752676 4.190784 4.834443 3.285174 15 C 2.739043 2.872829 3.128100 3.373599 3.195309 16 C 3.361854 3.195309 4.068434 3.836292 2.872829 17 H 2.667762 2.629229 2.813277 2.780673 3.302544 18 H 3.856444 3.302544 4.661148 3.813248 2.629229 19 C 4.060576 4.246308 4.758694 5.071342 3.839236 20 C 3.177618 3.839236 3.356034 4.484138 4.246308 21 O 3.959559 4.548081 4.390626 5.366768 4.548081 22 O 3.600600 4.511142 3.421454 5.065581 5.175397 23 O 5.045602 5.175397 5.827295 6.052196 4.511142 6 7 8 9 10 6 C 0.000000 7 H 2.140770 0.000000 8 H 1.101874 2.501123 0.000000 9 C 2.544796 3.995964 3.525197 0.000000 10 H 3.279463 4.677301 4.205175 1.126894 0.000000 11 H 3.312624 4.834443 4.190784 1.125526 1.797215 12 C 1.483204 3.494784 2.193497 1.522036 2.165246 13 H 2.108320 4.041952 2.538864 2.165246 2.245939 14 H 2.141206 4.214598 2.486879 2.174380 2.887431 15 C 3.361854 3.836292 4.068434 3.160732 4.248125 16 C 2.739043 3.373599 3.128100 3.471129 4.591746 17 H 3.856444 3.813248 4.661148 3.554874 4.537524 18 H 2.667762 2.780673 2.813277 4.103480 5.175790 19 C 3.177618 4.484138 3.356034 3.608961 4.662544 20 C 4.060576 5.071342 4.758694 3.092286 4.078014 21 O 3.959559 5.366768 4.390626 3.399649 4.366548 22 O 5.045602 6.052196 5.827295 3.525193 4.295916 23 O 3.600600 5.065581 3.421454 4.381273 5.333169 11 12 13 14 15 11 H 0.000000 12 C 2.174380 0.000000 13 H 2.887431 1.126894 0.000000 14 H 2.274006 1.125526 1.797215 0.000000 15 C 2.986829 3.471129 4.591746 3.463621 0.000000 16 C 3.463621 3.160732 4.248125 2.986829 1.352469 17 H 3.524599 4.103480 5.175790 4.324344 1.090341 18 H 4.324344 3.554874 4.537524 3.524599 2.218601 19 C 3.306299 3.092286 4.078014 2.399718 2.304727 20 C 2.399718 3.608961 4.662544 3.306299 1.495036 21 O 2.684652 3.399649 4.366548 2.684652 2.355633 22 O 2.623419 4.381273 5.333169 4.122492 2.507206 23 O 4.122492 3.525193 4.295916 2.623419 3.507218 16 17 18 19 20 16 C 0.000000 17 H 2.218601 0.000000 18 H 1.090341 2.760395 0.000000 19 C 1.495036 3.379663 2.267753 0.000000 20 C 2.304727 2.267753 3.379663 2.274825 0.000000 21 O 2.355633 3.383380 3.383380 1.410622 1.410622 22 O 3.507218 2.929412 4.566953 3.405752 1.217739 23 O 2.507206 4.566953 2.929412 1.217739 3.405752 21 22 23 21 O 0.000000 22 O 2.241546 0.000000 23 O 2.241546 4.447047 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1627228 0.8153416 0.6458289 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 463.4474780538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000184 0.000274 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = -0.803831792923E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.77D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002860467 0.004566623 0.000328583 2 6 -0.000246590 0.000296748 0.000072201 3 1 -0.000436379 0.000685137 0.000005971 4 1 0.000040575 -0.000067644 -0.000007003 5 6 -0.000246590 0.000296748 -0.000072201 6 6 -0.002860467 0.004566623 -0.000328583 7 1 0.000040575 -0.000067644 0.000007003 8 1 -0.000436379 0.000685137 -0.000005971 9 6 -0.001521034 0.002214242 0.000016591 10 1 -0.000246876 -0.000073744 0.000006151 11 1 0.000159663 0.000163152 -0.000033853 12 6 -0.001521034 0.002214242 -0.000016591 13 1 -0.000246876 -0.000073744 -0.000006151 14 1 0.000159663 0.000163152 0.000033853 15 6 0.003581733 -0.004273155 -0.000042761 16 6 0.003581733 -0.004273155 0.000042761 17 1 0.000269435 -0.000323011 -0.000006517 18 1 0.000269435 -0.000323011 0.000006517 19 6 0.001375509 -0.002076265 0.000000992 20 6 0.001375509 -0.002076265 -0.000000992 21 8 -0.000155717 -0.000740509 0.000000000 22 8 -0.000037711 -0.000741829 -0.000028628 23 8 -0.000037711 -0.000741829 0.000028628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004566623 RMS 0.001480404 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 = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004986688 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.24475 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299797 1.693230 1.405638 2 6 0 0.645249 2.364516 0.723591 3 1 0 -0.265389 1.609512 2.503803 4 1 0 1.470313 2.884124 1.233094 5 6 0 0.645249 2.364516 -0.723591 6 6 0 -0.299797 1.693230 -1.405638 7 1 0 1.470313 2.884124 -1.233094 8 1 0 -0.265389 1.609512 -2.503803 9 6 0 -1.488872 1.084784 0.761000 10 1 0 -2.390096 1.655648 1.123522 11 1 0 -1.619997 0.031498 1.136070 12 6 0 -1.488872 1.084784 -0.761000 13 1 0 -2.390096 1.655648 -1.123522 14 1 0 -1.619997 0.031498 -1.136070 15 6 0 1.300327 -0.449368 0.676028 16 6 0 1.300327 -0.449368 -0.676028 17 1 0 1.898999 0.129410 1.379942 18 1 0 1.898999 0.129410 -1.379942 19 6 0 0.281836 -1.442051 -1.137377 20 6 0 0.281836 -1.442051 1.137377 21 8 0 -0.315571 -2.024550 0.000000 22 8 0 -0.114279 -1.824433 2.223494 23 8 0 -0.114279 -1.824433 -2.223494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344963 0.000000 3 H 1.101889 2.137393 0.000000 4 H 2.140395 1.100144 2.500400 0.000000 5 C 2.424325 1.447182 3.437348 2.186170 0.000000 6 C 2.811276 2.424325 3.910488 3.393291 1.344963 7 H 3.393291 2.186170 4.312968 2.466188 1.100144 8 H 3.910488 3.437348 5.007606 4.312968 2.137393 9 C 1.483126 2.488691 2.193083 3.495321 2.897619 10 H 2.109585 3.142571 2.534104 4.052643 3.623208 11 H 2.139380 3.277872 2.489133 4.206769 3.746017 12 C 2.545275 2.897619 3.525789 3.996350 2.488691 13 H 3.281373 3.623208 4.204045 4.686742 3.142571 14 H 3.311277 3.746017 4.192107 4.827051 3.277872 15 C 2.771905 2.889521 3.167209 3.383990 3.210297 16 C 3.388873 3.210297 4.098997 3.845232 2.889521 17 H 2.698314 2.645446 2.852777 2.791735 3.315485 18 H 3.878104 3.315485 4.686016 3.821018 2.645446 19 C 4.078628 4.252673 4.782225 5.074190 3.846199 20 C 3.200039 3.846199 3.388010 4.487475 4.252673 21 O 3.974664 4.550896 4.413383 5.367027 4.550896 22 O 3.616249 4.513744 3.448678 5.065801 5.177788 23 O 5.057566 5.177788 5.844839 6.052226 4.513744 6 7 8 9 10 6 C 0.000000 7 H 2.140395 0.000000 8 H 1.101889 2.500400 0.000000 9 C 2.545275 3.996350 3.525789 0.000000 10 H 3.281373 4.686742 4.204045 1.126726 0.000000 11 H 3.311277 4.827051 4.192107 1.125736 1.797518 12 C 1.483126 3.495321 2.193083 1.522000 2.165528 13 H 2.109585 4.052643 2.534104 2.165528 2.247044 14 H 2.139380 4.206769 2.489133 2.173816 2.887329 15 C 3.388873 3.845232 4.098997 3.184411 4.272068 16 C 2.771905 3.383990 3.167209 3.492607 4.613967 17 H 3.878104 3.821018 4.686016 3.574003 4.559768 18 H 2.698314 2.791735 2.852777 4.119956 5.195485 19 C 3.200039 4.487475 3.388010 3.622725 4.674036 20 C 4.078628 5.074190 4.782225 3.108369 4.090861 21 O 3.974664 5.367027 4.413383 3.409357 4.371477 22 O 5.057566 6.052226 5.844839 3.534393 4.301190 23 O 3.616249 5.065801 3.448678 4.388650 5.337866 11 12 13 14 15 11 H 0.000000 12 C 2.173816 0.000000 13 H 2.887329 1.126726 0.000000 14 H 2.272139 1.125736 1.797518 0.000000 15 C 2.995190 3.492607 4.613967 3.470335 0.000000 16 C 3.470335 3.184411 4.272068 2.995190 1.352056 17 H 3.528795 4.119956 5.195485 4.327035 1.090360 18 H 4.327035 3.574003 4.559768 3.528795 2.218198 19 C 3.310117 3.108369 4.090861 2.405892 2.304600 20 C 2.405892 3.622725 4.674036 3.310117 1.495188 21 O 2.686916 3.409357 4.371477 2.686916 2.355703 22 O 2.625673 4.388650 5.337866 4.122904 2.507303 23 O 4.122904 3.534393 4.301190 2.625673 3.507014 16 17 18 19 20 16 C 0.000000 17 H 2.218198 0.000000 18 H 1.090360 2.759883 0.000000 19 C 1.495188 3.379586 2.267939 0.000000 20 C 2.304600 2.267939 3.379586 2.274753 0.000000 21 O 2.355703 3.383504 3.383504 1.410611 1.410611 22 O 3.507014 2.929569 4.566787 3.405668 1.217692 23 O 2.507303 4.566787 2.929569 1.217692 3.405668 21 22 23 21 O 0.000000 22 O 2.241538 0.000000 23 O 2.241538 4.446988 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1594400 0.8099046 0.6433057 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 462.8900500627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000172 0.000278 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 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) = -0.813476458157E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.72D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002585299 0.004162043 0.000254410 2 6 -0.000297089 0.000357015 0.000061431 3 1 -0.000387849 0.000614849 -0.000003575 4 1 0.000030029 -0.000055268 -0.000006094 5 6 -0.000297089 0.000357015 -0.000061431 6 6 -0.002585299 0.004162043 -0.000254410 7 1 0.000030029 -0.000055268 0.000006094 8 1 -0.000387849 0.000614849 0.000003575 9 6 -0.001458630 0.002178459 0.000015190 10 1 -0.000221835 -0.000042198 0.000006404 11 1 0.000128371 0.000165897 -0.000030435 12 6 -0.001458630 0.002178459 -0.000015190 13 1 -0.000221835 -0.000042198 -0.000006404 14 1 0.000128371 0.000165897 0.000030435 15 6 0.003277235 -0.003975041 -0.000032408 16 6 0.003277235 -0.003975041 0.000032408 17 1 0.000270851 -0.000324021 -0.000005370 18 1 0.000270851 -0.000324021 0.000005370 19 6 0.001250042 -0.001918613 -0.000000371 20 6 0.001250042 -0.001918613 0.000000371 21 8 -0.000050451 -0.000769383 0.000000000 22 8 0.000019399 -0.000778431 -0.000039049 23 8 0.000019399 -0.000778431 0.000039049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162043 RMS 0.001369036 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004932945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.51008 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308470 1.707015 1.406399 2 6 0 0.644266 2.365952 0.723718 3 1 0 -0.280550 1.633422 2.505482 4 1 0 1.471601 2.882243 1.232918 5 6 0 0.644266 2.365952 -0.723718 6 6 0 -0.308470 1.707015 -1.406399 7 1 0 1.471601 2.882243 -1.232918 8 1 0 -0.280550 1.633422 -2.505482 9 6 0 -1.493799 1.092303 0.760985 10 1 0 -2.399672 1.655053 1.124084 11 1 0 -1.615333 0.037327 1.135163 12 6 0 -1.493799 1.092303 -0.760985 13 1 0 -2.399672 1.655053 -1.124084 14 1 0 -1.615333 0.037327 -1.135163 15 6 0 1.311342 -0.462728 0.675849 16 6 0 1.311342 -0.462728 -0.675849 17 1 0 1.909913 0.116289 1.379680 18 1 0 1.909913 0.116289 -1.379680 19 6 0 0.285990 -1.448462 -1.137345 20 6 0 0.285990 -1.448462 1.137345 21 8 0 -0.315642 -2.026612 0.000000 22 8 0 -0.114188 -1.826520 2.223437 23 8 0 -0.114188 -1.826520 -2.223437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344602 0.000000 3 H 1.101898 2.136953 0.000000 4 H 2.140072 1.100148 2.499801 0.000000 5 C 2.424727 1.447436 3.437967 2.186198 0.000000 6 C 2.812798 2.424727 3.912673 3.393494 1.344602 7 H 3.393494 2.186198 4.313377 2.465836 1.100148 8 H 3.912673 3.437967 5.010964 4.313377 2.136953 9 C 1.483049 2.488954 2.192727 3.495741 2.897903 10 H 2.110813 3.151385 2.529704 4.062585 3.631158 11 H 2.137596 3.270713 2.491373 4.199078 3.739480 12 C 2.545669 2.897903 3.526271 3.996640 2.488954 13 H 3.283165 3.631158 4.202963 4.695552 3.151385 14 H 3.309876 3.739480 4.193263 4.819804 3.270713 15 C 2.804510 2.906666 3.205546 3.394825 3.225710 16 C 3.415747 3.225710 4.129023 3.854595 2.906666 17 H 2.729897 2.663293 2.892620 2.804310 3.329734 18 H 3.900495 3.329734 4.711083 3.829920 2.663293 19 C 4.096468 4.259304 4.805119 5.077285 3.853466 20 C 3.222236 3.853466 3.419178 4.491082 4.259304 21 O 3.989734 4.554098 4.435597 5.367605 4.554098 22 O 3.631964 4.516772 3.475403 5.066389 5.180520 23 O 5.069450 5.180520 5.861873 6.052566 4.516772 6 7 8 9 10 6 C 0.000000 7 H 2.140072 0.000000 8 H 1.101898 2.499801 0.000000 9 C 2.545669 3.996640 3.526271 0.000000 10 H 3.283165 4.695552 4.202963 1.126559 0.000000 11 H 3.309876 4.819804 4.193263 1.125945 1.797873 12 C 1.483049 3.495741 2.192727 1.521970 2.165821 13 H 2.110813 4.062585 2.529704 2.165821 2.248169 14 H 2.137596 4.199078 2.491373 2.173274 2.887286 15 C 3.415747 3.854595 4.129023 3.208455 4.296224 16 C 2.804510 3.394825 3.205546 3.514460 4.636419 17 H 3.900495 3.829920 4.711083 3.594529 4.583191 18 H 2.729897 2.804310 2.892620 4.137669 5.216239 19 C 3.222236 4.491082 3.419178 3.636866 4.686006 20 C 4.096468 5.077285 4.805119 3.124865 4.104237 21 O 3.989734 5.367605 4.435597 3.419763 4.377374 22 O 5.069450 6.052566 5.861873 3.544238 4.307362 23 O 3.631964 5.066389 3.475403 4.396547 5.343284 11 12 13 14 15 11 H 0.000000 12 C 2.173274 0.000000 13 H 2.887286 1.126559 0.000000 14 H 2.270325 1.125945 1.797873 0.000000 15 C 3.004405 3.514460 4.636419 3.477822 0.000000 16 C 3.477822 3.208455 4.296224 3.004405 1.351698 17 H 3.534597 4.137669 5.216239 4.331054 1.090379 18 H 4.331054 3.594529 4.583191 3.534597 2.217825 19 C 3.314648 3.124865 4.104237 2.413007 2.304494 20 C 2.413007 3.636866 4.686006 3.314648 1.495326 21 O 2.690285 3.419763 4.377374 2.690285 2.355755 22 O 2.629012 4.396547 5.343284 4.124022 2.507408 23 O 4.124022 3.544238 4.307362 2.629012 3.506839 16 17 18 19 20 16 C 0.000000 17 H 2.217825 0.000000 18 H 1.090379 2.759361 0.000000 19 C 1.495326 3.379495 2.268105 0.000000 20 C 2.304494 2.268105 3.379495 2.274690 0.000000 21 O 2.355755 3.383584 3.383584 1.410593 1.410593 22 O 3.506839 2.929747 4.566612 3.405573 1.217648 23 O 2.507408 4.566612 2.929747 1.217648 3.405573 21 22 23 21 O 0.000000 22 O 2.241494 0.000000 23 O 2.241494 4.446874 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1562440 0.8043795 0.6407069 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 462.3262530288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000160 0.000281 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 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) = -0.822392107499E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.67D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002335799 0.003792916 0.000194279 2 6 -0.000343328 0.000419327 0.000052266 3 1 -0.000343757 0.000550530 -0.000010037 4 1 0.000020378 -0.000043051 -0.000005345 5 6 -0.000343328 0.000419327 -0.000052266 6 6 -0.002335799 0.003792916 -0.000194279 7 1 0.000020378 -0.000043051 0.000005345 8 1 -0.000343757 0.000550530 0.000010037 9 6 -0.001392647 0.002126084 0.000013652 10 1 -0.000199717 -0.000015873 0.000006528 11 1 0.000101115 0.000165953 -0.000027254 12 6 -0.001392647 0.002126084 -0.000013652 13 1 -0.000199717 -0.000015873 -0.000006528 14 1 0.000101115 0.000165953 0.000027254 15 6 0.003010957 -0.003710515 -0.000024229 16 6 0.003010957 -0.003710515 0.000024229 17 1 0.000268759 -0.000322918 -0.000004351 18 1 0.000268759 -0.000322918 0.000004351 19 6 0.001139213 -0.001777383 -0.000000723 20 6 0.001139213 -0.001777383 0.000000723 21 8 0.000018489 -0.000776045 0.000000000 22 8 0.000065583 -0.000797048 -0.000044697 23 8 0.000065583 -0.000797048 0.000044697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792916 RMS 0.001268906 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004811266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 4.77541 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316937 1.720568 1.407026 2 6 0 0.643033 2.367732 0.723823 3 1 0 -0.295061 1.656519 2.506846 4 1 0 1.472564 2.880757 1.232756 5 6 0 0.643033 2.367732 -0.723823 6 6 0 -0.316937 1.720568 -1.407026 7 1 0 1.472564 2.880757 -1.232756 8 1 0 -0.295061 1.656519 -2.506846 9 6 0 -1.498870 1.100194 0.760972 10 1 0 -2.408954 1.655397 1.124649 11 1 0 -1.611398 0.043693 1.134286 12 6 0 -1.498870 1.100194 -0.760972 13 1 0 -2.408954 1.655397 -1.124649 14 1 0 -1.611398 0.043693 -1.134286 15 6 0 1.322295 -0.476210 0.675692 16 6 0 1.322295 -0.476210 -0.675692 17 1 0 1.921581 0.102206 1.379433 18 1 0 1.921581 0.102206 -1.379433 19 6 0 0.290077 -1.454884 -1.137316 20 6 0 0.290077 -1.454884 1.137316 21 8 0 -0.315568 -2.028826 0.000000 22 8 0 -0.113972 -1.828801 2.223361 23 8 0 -0.113972 -1.828801 -2.223361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344295 0.000000 3 H 1.101901 2.136590 0.000000 4 H 2.139794 1.100149 2.499313 0.000000 5 C 2.425053 1.447647 3.438470 2.186211 0.000000 6 C 2.814051 2.425053 3.914457 3.393640 1.344295 7 H 3.393640 2.186211 4.313685 2.465512 1.100149 8 H 3.914457 3.438470 5.013693 4.313685 2.136590 9 C 1.482975 2.489133 2.192426 3.496055 2.898106 10 H 2.111994 3.159542 2.525671 4.071778 3.638529 11 H 2.135867 3.263755 2.493566 4.191593 3.733121 12 C 2.545986 2.898106 3.526654 3.996846 2.489133 13 H 3.284838 3.638529 4.201941 4.703727 3.159542 14 H 3.308445 3.733121 4.194257 4.812758 3.263755 15 C 2.836858 2.924333 3.243069 3.406190 3.241612 16 C 3.442474 3.241612 4.158476 3.864451 2.924333 17 H 2.762394 2.682744 2.932652 2.818417 3.345292 18 H 3.923571 3.345292 4.736302 3.839986 2.682744 19 C 4.114078 4.266241 4.827332 5.080679 3.861082 20 C 3.244181 3.861082 3.449468 4.495016 4.266241 21 O 4.004708 4.557693 4.457181 5.368529 4.557693 22 O 3.647687 4.520239 3.501515 5.067379 5.183613 23 O 5.081232 5.183613 5.878359 6.053245 4.520239 6 7 8 9 10 6 C 0.000000 7 H 2.139794 0.000000 8 H 1.101901 2.499313 0.000000 9 C 2.545986 3.996846 3.526654 0.000000 10 H 3.284838 4.703727 4.201941 1.126394 0.000000 11 H 3.308445 4.812758 4.194257 1.126153 1.798270 12 C 1.482975 3.496055 2.192426 1.521944 2.166119 13 H 2.111994 4.071778 2.525671 2.166119 2.249298 14 H 2.135867 4.191593 2.493566 2.172754 2.887295 15 C 3.442474 3.864451 4.158476 3.232846 4.320593 16 C 2.836858 3.406190 3.243069 3.536669 4.659098 17 H 3.923571 3.839986 4.736302 3.616346 4.607694 18 H 2.762394 2.818417 2.932652 4.156537 5.237973 19 C 3.244181 4.495016 3.449468 3.651336 4.698415 20 C 4.114078 5.080679 4.827332 3.141718 4.118103 21 O 4.004708 5.368529 4.457181 3.430751 4.384130 22 O 5.081232 6.053245 5.878359 3.554649 4.314364 23 O 3.647687 5.067379 3.501515 4.404906 5.349369 11 12 13 14 15 11 H 0.000000 12 C 2.172754 0.000000 13 H 2.887295 1.126394 0.000000 14 H 2.268571 1.126153 1.798270 0.000000 15 C 3.014492 3.536669 4.659098 3.486098 0.000000 16 C 3.486098 3.232846 4.320593 3.014492 1.351385 17 H 3.541958 4.156537 5.237973 4.336375 1.090395 18 H 4.336375 3.616346 4.607694 3.541958 2.217487 19 C 3.319867 3.141718 4.118103 2.421023 2.304403 20 C 2.421023 3.651336 4.698415 3.319867 1.495451 21 O 2.694646 3.430751 4.384130 2.694646 2.355795 22 O 2.633364 4.404906 5.349369 4.125810 2.507517 23 O 4.125810 3.554649 4.314364 2.633364 3.506690 16 17 18 19 20 16 C 0.000000 17 H 2.217487 0.000000 18 H 1.090395 2.758866 0.000000 19 C 1.495451 3.379402 2.268250 0.000000 20 C 2.304403 2.268250 3.379402 2.274632 0.000000 21 O 2.355795 3.383633 3.383633 1.410568 1.410568 22 O 3.506690 2.929928 4.566441 3.405469 1.217605 23 O 2.507517 4.566441 2.929928 1.217605 3.405469 21 22 23 21 O 0.000000 22 O 2.241425 0.000000 23 O 2.241425 4.446722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1531336 0.7987805 0.6380366 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 461.7569578419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Final IRCs\IRC_Exo_2.chk" B after Tr= -0.000149 0.000283 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 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) = -0.830650434693E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.64D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002108978 0.003454485 0.000145972 2 6 -0.000385112 0.000483137 0.000044208 3 1 -0.000303777 0.000491667 -0.000014022 4 1 0.000011447 -0.000030771 -0.000004696 5 6 -0.000385112 0.000483137 -0.000044208 6 6 -0.002108978 0.003454485 -0.000145972 7 1 0.000011447 -0.000030771 0.000004696 8 1 -0.000303777 0.000491667 0.000014022 9 6 -0.001323013 0.002058697 0.000012055 10 1 -0.000179980 0.000005769 0.000006509 11 1 0.000077504 0.000163735 -0.000024278 12 6 -0.001323013 0.002058697 -0.000012055 13 1 -0.000179980 0.000005769 -0.000006509 14 1 0.000077504 0.000163735 0.000024278 15 6 0.002776868 -0.003474811 -0.000017702 16 6 0.002776868 -0.003474811 0.000017702 17 1 0.000263878 -0.000320081 -0.000003568 18 1 0.000263878 -0.000320081 0.000003568 19 6 0.001040581 -0.001649806 -0.000000473 20 6 0.001040581 -0.001649806 0.000000473 21 8 0.000058004 -0.000762771 0.000000000 22 8 0.000101580 -0.000800636 -0.000046866 23 8 0.000101580 -0.000800636 0.000046866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474811 RMS 0.001178118 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 = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004628581 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 5.04075 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03265 -5.04075 2 -0.03182 -4.77541 3 -0.03093 -4.51008 4 -0.02996 -4.24475 5 -0.02892 -3.97942 6 -0.02778 -3.71409 7 -0.02654 -3.44876 8 -0.02518 -3.18343 9 -0.02368 -2.91810 10 -0.02203 -2.65277 11 -0.02021 -2.38744 12 -0.01820 -2.12213 13 -0.01599 -1.85682 14 -0.01356 -1.59154 15 -0.01094 -1.32628 16 -0.00816 -1.06104 17 -0.00536 -0.79581 18 -0.00277 -0.53057 19 -0.00079 -0.26533 20 0.00000 0.00000 21 -0.00094 0.26538 22 -0.00378 0.53067 23 -0.00830 0.79598 24 -0.01411 1.06128 25 -0.02089 1.32658 26 -0.02841 1.59189 27 -0.03652 1.85721 28 -0.04508 2.12254 29 -0.05396 2.38787 30 -0.06300 2.65321 31 -0.07198 2.91854 32 -0.08062 3.18388 33 -0.08859 3.44919 34 -0.09551 3.71446 35 -0.10101 3.97955 36 -0.10481 4.24391 37 -0.10699 4.50567 38 -0.10812 4.76562 39 -0.10875 5.02754 -------------------------------------------------------------------------- Total number of points: 38 Total number of gradient calculations: 39 Total number of Hessian calculations: 39 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316937 1.720568 1.407026 2 6 0 0.643033 2.367732 0.723823 3 1 0 -0.295061 1.656519 2.506846 4 1 0 1.472564 2.880757 1.232756 5 6 0 0.643033 2.367732 -0.723823 6 6 0 -0.316937 1.720568 -1.407026 7 1 0 1.472564 2.880757 -1.232756 8 1 0 -0.295061 1.656519 -2.506846 9 6 0 -1.498870 1.100194 0.760972 10 1 0 -2.408954 1.655397 1.124649 11 1 0 -1.611398 0.043693 1.134286 12 6 0 -1.498870 1.100194 -0.760972 13 1 0 -2.408954 1.655397 -1.124649 14 1 0 -1.611398 0.043693 -1.134286 15 6 0 1.322295 -0.476210 0.675692 16 6 0 1.322295 -0.476210 -0.675692 17 1 0 1.921581 0.102206 1.379433 18 1 0 1.921581 0.102206 -1.379433 19 6 0 0.290077 -1.454884 -1.137316 20 6 0 0.290077 -1.454884 1.137316 21 8 0 -0.315568 -2.028826 0.000000 22 8 0 -0.113972 -1.828801 2.223361 23 8 0 -0.113972 -1.828801 -2.223361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344295 0.000000 3 H 1.101901 2.136590 0.000000 4 H 2.139794 1.100149 2.499313 0.000000 5 C 2.425053 1.447647 3.438470 2.186211 0.000000 6 C 2.814051 2.425053 3.914457 3.393640 1.344295 7 H 3.393640 2.186211 4.313685 2.465512 1.100149 8 H 3.914457 3.438470 5.013693 4.313685 2.136590 9 C 1.482975 2.489133 2.192426 3.496055 2.898106 10 H 2.111994 3.159542 2.525671 4.071778 3.638529 11 H 2.135867 3.263755 2.493566 4.191593 3.733121 12 C 2.545986 2.898106 3.526654 3.996846 2.489133 13 H 3.284838 3.638529 4.201941 4.703727 3.159542 14 H 3.308445 3.733121 4.194257 4.812758 3.263755 15 C 2.836858 2.924333 3.243069 3.406190 3.241612 16 C 3.442474 3.241612 4.158476 3.864451 2.924333 17 H 2.762394 2.682744 2.932652 2.818417 3.345292 18 H 3.923571 3.345292 4.736302 3.839986 2.682744 19 C 4.114078 4.266241 4.827332 5.080679 3.861082 20 C 3.244181 3.861082 3.449468 4.495016 4.266241 21 O 4.004708 4.557693 4.457181 5.368529 4.557693 22 O 3.647687 4.520239 3.501515 5.067379 5.183613 23 O 5.081232 5.183613 5.878359 6.053245 4.520239 6 7 8 9 10 6 C 0.000000 7 H 2.139794 0.000000 8 H 1.101901 2.499313 0.000000 9 C 2.545986 3.996846 3.526654 0.000000 10 H 3.284838 4.703727 4.201941 1.126394 0.000000 11 H 3.308445 4.812758 4.194257 1.126153 1.798270 12 C 1.482975 3.496055 2.192426 1.521944 2.166119 13 H 2.111994 4.071778 2.525671 2.166119 2.249298 14 H 2.135867 4.191593 2.493566 2.172754 2.887295 15 C 3.442474 3.864451 4.158476 3.232846 4.320593 16 C 2.836858 3.406190 3.243069 3.536669 4.659098 17 H 3.923571 3.839986 4.736302 3.616346 4.607694 18 H 2.762394 2.818417 2.932652 4.156537 5.237973 19 C 3.244181 4.495016 3.449468 3.651336 4.698415 20 C 4.114078 5.080679 4.827332 3.141718 4.118103 21 O 4.004708 5.368529 4.457181 3.430751 4.384130 22 O 5.081232 6.053245 5.878359 3.554649 4.314364 23 O 3.647687 5.067379 3.501515 4.404906 5.349369 11 12 13 14 15 11 H 0.000000 12 C 2.172754 0.000000 13 H 2.887295 1.126394 0.000000 14 H 2.268571 1.126153 1.798270 0.000000 15 C 3.014492 3.536669 4.659098 3.486098 0.000000 16 C 3.486098 3.232846 4.320593 3.014492 1.351385 17 H 3.541958 4.156537 5.237973 4.336375 1.090395 18 H 4.336375 3.616346 4.607694 3.541958 2.217487 19 C 3.319867 3.141718 4.118103 2.421023 2.304403 20 C 2.421023 3.651336 4.698415 3.319867 1.495451 21 O 2.694646 3.430751 4.384130 2.694646 2.355795 22 O 2.633364 4.404906 5.349369 4.125810 2.507517 23 O 4.125810 3.554649 4.314364 2.633364 3.506690 16 17 18 19 20 16 C 0.000000 17 H 2.217487 0.000000 18 H 1.090395 2.758866 0.000000 19 C 1.495451 3.379402 2.268250 0.000000 20 C 2.304403 2.268250 3.379402 2.274632 0.000000 21 O 2.355795 3.383633 3.383633 1.410568 1.410568 22 O 3.506690 2.929928 4.566441 3.405469 1.217605 23 O 2.507517 4.566441 2.929928 1.217605 3.405469 21 22 23 21 O 0.000000 22 O 2.241425 0.000000 23 O 2.241425 4.446722 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Rotational constants (GHZ): 1.1531336 0.7987805 0.6380366 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55939 -1.45890 -1.43639 -1.38756 -1.26956 Alpha occ. eigenvalues -- -1.17713 -1.17456 -0.98366 -0.89497 -0.84772 Alpha occ. eigenvalues -- -0.84318 -0.83362 -0.68935 -0.66220 -0.65110 Alpha occ. eigenvalues -- -0.64777 -0.62389 -0.60647 -0.58061 -0.56836 Alpha occ. eigenvalues -- -0.56256 -0.56233 -0.56119 -0.52888 -0.50538 Alpha occ. eigenvalues -- -0.47263 -0.46707 -0.45196 -0.44613 -0.44579 Alpha occ. eigenvalues -- -0.43805 -0.43443 -0.41271 -0.33716 Alpha virt. eigenvalues -- -0.05064 -0.00224 0.04023 0.04228 0.05101 Alpha virt. eigenvalues -- 0.06287 0.07184 0.08874 0.12618 0.12645 Alpha virt. eigenvalues -- 0.12985 0.13345 0.13550 0.14047 0.14285 Alpha virt. eigenvalues -- 0.14673 0.14750 0.15973 0.16501 0.16790 Alpha virt. eigenvalues -- 0.17376 0.17813 0.18235 0.19670 0.19675 Alpha virt. eigenvalues -- 0.20791 0.21308 0.21573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154091 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152653 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.868566 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869734 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152653 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154091 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869734 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868566 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.142278 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900101 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.904378 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142278 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.904378 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150022 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150022 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.808545 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808545 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.682712 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.682712 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260191 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.236825 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.236825 Mulliken charges: 1 1 C -0.154091 2 C -0.152653 3 H 0.131434 4 H 0.130266 5 C -0.152653 6 C -0.154091 7 H 0.130266 8 H 0.131434 9 C -0.142278 10 H 0.099899 11 H 0.095622 12 C -0.142278 13 H 0.099899 14 H 0.095622 15 C -0.150022 16 C -0.150022 17 H 0.191455 18 H 0.191455 19 C 0.317288 20 C 0.317288 21 O -0.260191 22 O -0.236825 23 O -0.236825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022657 2 C -0.022387 5 C -0.022387 6 C -0.022657 9 C 0.053243 12 C 0.053243 15 C 0.041433 16 C 0.041433 19 C 0.317288 20 C 0.317288 21 O -0.260191 22 O -0.236825 23 O -0.236825 APT charges: 1 1 C -0.154091 2 C -0.152653 3 H 0.131434 4 H 0.130266 5 C -0.152653 6 C -0.154091 7 H 0.130266 8 H 0.131434 9 C -0.142278 10 H 0.099899 11 H 0.095622 12 C -0.142278 13 H 0.099899 14 H 0.095622 15 C -0.150022 16 C -0.150022 17 H 0.191455 18 H 0.191455 19 C 0.317288 20 C 0.317288 21 O -0.260191 22 O -0.236825 23 O -0.236825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022657 2 C -0.022387 5 C -0.022387 6 C -0.022657 9 C 0.053243 12 C 0.053243 15 C 0.041433 16 C 0.041433 19 C 0.317288 20 C 0.317288 21 O -0.260191 22 O -0.236825 23 O -0.236825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6107 Y= 3.2955 Z= 0.0000 Tot= 4.2043 N-N= 4.617569578419D+02 E-N=-8.256438926278D+02 KE=-4.699084454913D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.557 25.171 45.035 0.000 0.000 114.383 This type of calculation cannot be archived. The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:22:29 2015.