Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7684. 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 10-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\ex2_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.99702 0.66807 0.56104 H -2.68403 1.26569 1.16507 C -1.99789 -0.66555 0.56109 H -2.68567 -1.26223 1.16516 C -1.05176 -1.46428 -0.28574 C -0.04945 -0.69816 -1.07466 H 0.38384 -1.24759 -1.9153 C -0.04872 0.69809 -1.07483 H 0.38556 1.24694 -1.91529 C -1.04987 1.46554 -0.28588 O -1.12187 -2.67613 -0.32276 O -1.11842 2.67748 -0.32289 C 1.66604 1.15677 0.10349 C 1.16831 0.70489 1.34192 C 1.16724 -0.7062 1.34186 C 1.66414 -1.15875 0.10328 H 1.82939 2.1828 -0.18111 H 0.76874 1.33002 2.12283 H 0.76679 -1.3308 2.12274 H 1.82638 -2.18503 -0.18112 C 2.42567 -0.00153 -0.52675 H 2.46876 -0.00147 -1.62463 H 3.48236 -0.00243 -0.18222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 -1.997024 0.668074 0.561044 2 1 0 -2.684034 1.265690 1.165072 3 6 0 -1.997885 -0.665547 0.561092 4 1 0 -2.685670 -1.262233 1.165158 5 6 0 -1.051755 -1.464283 -0.285738 6 6 0 -0.049448 -0.698159 -1.074662 7 1 0 0.383837 -1.247589 -1.915295 8 6 0 -0.048717 0.698091 -1.074825 9 1 0 0.385557 1.246943 -1.915285 10 6 0 -1.049871 1.465539 -0.285875 11 8 0 -1.121869 -2.676127 -0.322755 12 8 0 -1.118423 2.677482 -0.322886 13 6 0 1.666041 1.156767 0.103492 14 6 0 1.168312 0.704885 1.341917 15 6 0 1.167237 -0.706203 1.341858 16 6 0 1.664142 -1.158752 0.103280 17 1 0 1.829390 2.182797 -0.181110 18 1 0 0.768742 1.330018 2.122827 19 1 0 0.766786 -1.330804 2.122739 20 1 0 1.826379 -2.185032 -0.181122 21 6 0 2.425673 -0.001531 -0.526752 22 1 0 2.468758 -0.001470 -1.624625 23 1 0 3.482356 -0.002432 -0.182223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092693 0.000000 3 C 1.333621 2.136649 0.000000 4 H 2.136650 2.527924 1.092693 0.000000 5 C 2.481435 3.495989 1.500087 2.194448 0.000000 6 C 2.887071 3.976701 2.544241 3.504945 1.487940 7 H 3.933258 5.021660 3.484805 4.348710 2.182507 8 C 2.544183 3.504883 2.887038 3.976671 2.510897 9 H 3.484822 4.348717 3.933301 5.021706 3.474484 10 C 1.500107 2.194465 2.481453 3.496008 2.929823 11 O 3.568007 4.493541 2.364534 2.580398 1.214435 12 O 2.364528 2.580371 3.568013 4.493539 4.142468 13 C 3.723737 4.479059 4.117594 5.090784 3.795763 14 C 3.260440 3.896966 3.537312 4.330586 3.504747 15 C 3.537069 4.330347 3.260252 3.896830 2.854414 16 C 4.117156 5.090379 3.723343 4.478745 2.760576 17 H 4.181701 4.798363 4.828246 5.836646 4.648993 18 H 3.244503 3.583726 3.751736 4.423783 4.113820 19 H 3.751406 4.423468 3.244182 3.583450 3.020872 20 H 4.827985 5.836398 4.181472 4.798189 2.968851 21 C 4.603468 5.529668 4.603497 5.529716 3.780243 22 H 5.016836 5.994945 5.016897 5.995043 4.040600 23 H 5.570065 6.437989 5.570034 6.437941 4.765069 6 7 8 9 10 6 C 0.000000 7 H 1.093743 0.000000 8 C 1.396250 2.163137 0.000000 9 H 2.163169 2.494533 1.093712 0.000000 10 C 2.510900 3.474420 1.487860 2.182479 0.000000 11 O 2.372300 2.616114 3.619753 4.494326 4.142456 12 O 3.619783 4.494300 2.372271 2.616129 1.214444 13 C 2.787777 3.391235 2.130542 2.392328 2.761001 14 C 3.048168 3.877755 2.705891 3.393508 2.854582 15 C 2.705542 3.393503 3.048105 3.877471 3.504504 16 C 2.129808 2.392011 2.787415 3.390686 3.795288 17 H 3.553642 4.106649 2.555458 2.442916 2.969104 18 H 3.873871 4.806104 3.360439 4.057103 3.021186 19 H 3.360037 4.057005 3.873742 4.805804 4.113538 20 H 2.554982 2.442761 3.553461 4.106305 4.648705 21 C 2.629015 2.765828 2.629156 2.765644 3.780175 22 H 2.670055 2.446262 2.670084 2.445965 4.040435 23 H 3.708655 3.762283 3.708901 3.762261 4.765162 11 12 13 14 15 11 O 0.000000 12 O 5.353610 0.000000 13 C 4.758698 3.201189 0.000000 14 C 4.409910 3.448458 1.409123 0.000000 15 C 3.448412 4.409642 2.291945 1.411088 0.000000 16 C 3.200905 4.758254 2.315520 2.291989 1.409181 17 H 5.686751 2.992393 1.077227 2.222804 3.332296 18 H 5.060087 3.370247 2.216501 1.077157 2.216959 19 H 3.370067 5.059788 3.327766 2.216965 1.077155 20 H 2.992223 5.686475 3.357727 3.332315 2.222807 21 C 4.447486 4.447391 1.521809 2.360488 2.360493 22 H 4.662752 4.662529 2.229856 3.315188 3.315211 23 H 5.326094 5.326246 2.173563 2.859738 2.859701 16 17 18 19 20 16 C 0.000000 17 H 3.357698 0.000000 18 H 3.327805 2.675880 0.000000 19 H 2.216543 4.333848 2.660823 0.000000 20 H 1.077245 4.367830 4.333861 2.675858 0.000000 21 C 1.521851 2.290483 3.396868 3.396863 2.290478 22 H 2.229880 2.695097 4.325079 4.325110 2.695236 23 H 2.173589 2.739986 3.801629 3.801545 2.739709 21 22 23 21 C 0.000000 22 H 1.098718 0.000000 23 H 1.111432 1.762925 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0623198 1.0473150 0.6826685 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9060347216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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(RPM6) = 0.476604414591E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.02D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.29D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.66D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.38D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=5.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.14D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.58D-07 Max=2.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=5.88D-08 Max=7.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.63D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.74D-09 Max=4.67D-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 -- -1.17523 -1.17479 -1.14878 -1.07138 -0.98078 Alpha occ. eigenvalues -- -0.93128 -0.92663 -0.88384 -0.80696 -0.77880 Alpha occ. eigenvalues -- -0.74098 -0.70235 -0.66247 -0.62999 -0.62250 Alpha occ. eigenvalues -- -0.61342 -0.59555 -0.56821 -0.54475 -0.53735 Alpha occ. eigenvalues -- -0.52663 -0.50838 -0.50697 -0.50411 -0.50168 Alpha occ. eigenvalues -- -0.49380 -0.48153 -0.44397 -0.41722 -0.39238 Alpha occ. eigenvalues -- -0.37599 -0.36443 -0.35154 Alpha virt. eigenvalues -- -0.05457 -0.01376 -0.00794 0.02807 0.04412 Alpha virt. eigenvalues -- 0.07514 0.09375 0.11003 0.11275 0.12007 Alpha virt. eigenvalues -- 0.12825 0.13813 0.14278 0.15021 0.16344 Alpha virt. eigenvalues -- 0.16505 0.17222 0.18029 0.18119 0.19352 Alpha virt. eigenvalues -- 0.19498 0.19952 0.20031 0.20277 0.20511 Alpha virt. eigenvalues -- 0.20639 0.20913 0.21212 0.21236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.235112 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.818839 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.235195 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.818832 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.475902 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272706 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.823333 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.273093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823312 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.475857 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.475942 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.475996 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.040236 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.181736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.181594 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.040407 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848910 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837414 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.837430 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.848911 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.317790 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.836970 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.824485 Mulliken charges: 1 1 C -0.235112 2 H 0.181161 3 C -0.235195 4 H 0.181168 5 C 0.524098 6 C -0.272706 7 H 0.176667 8 C -0.273093 9 H 0.176688 10 C 0.524143 11 O -0.475942 12 O -0.475996 13 C -0.040236 14 C -0.181736 15 C -0.181594 16 C -0.040407 17 H 0.151090 18 H 0.162586 19 H 0.162570 20 H 0.151089 21 C -0.317790 22 H 0.163030 23 H 0.175515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053950 3 C -0.054027 5 C 0.524098 6 C -0.096038 8 C -0.096405 10 C 0.524143 11 O -0.475942 12 O -0.475996 13 C 0.110854 14 C -0.019149 15 C -0.019025 16 C 0.110682 21 C 0.020755 APT charges: 1 1 C -0.235112 2 H 0.181161 3 C -0.235195 4 H 0.181168 5 C 0.524098 6 C -0.272706 7 H 0.176667 8 C -0.273093 9 H 0.176688 10 C 0.524143 11 O -0.475942 12 O -0.475996 13 C -0.040236 14 C -0.181736 15 C -0.181594 16 C -0.040407 17 H 0.151090 18 H 0.162586 19 H 0.162570 20 H 0.151089 21 C -0.317790 22 H 0.163030 23 H 0.175515 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053950 3 C -0.054027 5 C 0.524098 6 C -0.096038 8 C -0.096405 10 C 0.524143 11 O -0.475942 12 O -0.475996 13 C 0.110854 14 C -0.019149 15 C -0.019025 16 C 0.110682 21 C 0.020755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7244 Y= -0.0026 Z= 0.4031 Tot= 2.7541 N-N= 4.379060347216D+02 E-N=-7.903123177432D+02 KE=-4.147505541222D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.146 0.038 128.460 -0.778 -0.008 67.831 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001164 -0.000002716 -0.000002264 2 1 0.000000028 0.000000118 0.000000437 3 6 -0.000000769 0.000003281 -0.000000844 4 1 0.000000023 0.000000046 0.000000561 5 6 0.000002471 -0.000002579 0.000002933 6 6 -0.000014682 0.000021770 -0.000014380 7 1 0.000004814 0.000002468 0.000009605 8 6 -0.000000262 -0.000026757 -0.000003900 9 1 -0.000001018 -0.000001891 0.000002211 10 6 -0.000001375 0.000004479 0.000004336 11 8 0.000000607 0.000005101 -0.000000139 12 8 0.000001204 -0.000005972 0.000000668 13 6 0.000005697 0.000007433 0.000006971 14 6 0.000002024 0.000026383 -0.000008632 15 6 0.000004749 -0.000030267 -0.000021016 16 6 0.000014041 -0.000002841 0.000022130 17 1 -0.000001776 -0.000004248 0.000000218 18 1 0.000000960 0.000000005 -0.000000877 19 1 0.000000633 0.000000220 -0.000001507 20 1 -0.000008954 0.000007440 -0.000002531 21 6 -0.000006975 -0.000002063 0.000003426 22 1 0.000001279 0.000000993 0.000000641 23 1 -0.000001555 -0.000000403 0.000001953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030267 RMS 0.000008630 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 0.2995 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960177 0.668064 0.565072 2 1 0 -2.646922 1.265573 1.169523 3 6 0 -1.961038 -0.665583 0.565120 4 1 0 -2.648557 -1.262163 1.169609 5 6 0 -1.015676 -1.464337 -0.282203 6 6 0 -0.028437 -0.690894 -1.084063 7 1 0 0.433793 -1.251297 -1.902485 8 6 0 -0.027699 0.690803 -1.084216 9 1 0 0.435506 1.250586 -1.902476 10 6 0 -1.013794 1.465549 -0.282337 11 8 0 -1.084048 -2.675859 -0.319474 12 8 0 -1.080602 2.677166 -0.319606 13 6 0 1.718933 1.159433 0.121683 14 6 0 1.207281 0.711015 1.341055 15 6 0 1.206199 -0.712383 1.340996 16 6 0 1.717047 -1.161488 0.121484 17 1 0 1.867400 2.182901 -0.178720 18 1 0 0.798664 1.328290 2.123384 19 1 0 0.796711 -1.329112 2.123298 20 1 0 1.864371 -2.185189 -0.178745 21 6 0 2.461407 -0.001554 -0.522681 22 1 0 2.498004 -0.001490 -1.620100 23 1 0 3.521711 -0.002452 -0.185022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092701 0.000000 3 C 1.333647 2.136610 0.000000 4 H 2.136611 2.527736 1.092701 0.000000 5 C 2.481348 3.495837 1.499891 2.194295 0.000000 6 C 2.880630 3.970248 2.540746 3.502915 1.488568 7 H 3.937497 5.026199 3.488174 4.351869 2.184413 8 C 2.540697 3.502860 2.880606 3.970226 2.502788 9 H 3.488184 4.351869 3.937532 5.026237 3.478796 10 C 1.499909 2.194310 2.481366 3.495856 2.929886 11 O 3.568171 4.493837 2.364916 2.581394 1.214022 12 O 2.364910 2.581367 3.568175 4.493835 4.142180 13 C 3.738166 4.491094 4.131525 5.102670 3.811217 14 C 3.261408 3.897671 3.540528 4.334779 3.508370 15 C 3.540286 4.334542 3.261221 3.897535 2.852532 16 C 4.131102 5.102277 3.737786 4.490790 2.778931 17 H 4.183098 4.799829 4.829503 5.837836 4.650289 18 H 3.236578 3.575730 3.744285 4.416273 4.108216 19 H 3.743957 4.415958 3.236258 3.575455 3.014875 20 H 4.829232 5.837580 4.182857 4.799641 2.970691 21 C 4.602390 5.528488 4.602419 5.528536 3.779903 22 H 5.009857 5.988131 5.009917 5.988227 4.034333 23 H 5.573448 6.441639 5.573418 6.441591 4.768064 6 7 8 9 10 6 C 0.000000 7 H 1.094314 0.000000 8 C 1.381697 2.157381 0.000000 9 H 2.157404 2.501884 1.094288 0.000000 10 C 2.502786 3.478741 1.488497 2.184383 0.000000 11 O 2.374657 2.615175 3.610417 4.497990 4.142170 12 O 3.610439 4.497969 2.374631 2.615185 1.214030 13 C 2.816173 3.400067 2.173598 2.398481 2.779340 14 C 3.061624 3.869044 2.721676 3.377465 2.852700 15 C 2.721341 3.377456 3.061550 3.868763 3.508128 16 C 2.172905 2.398178 2.815818 3.399539 3.810759 17 H 3.559852 4.101258 2.576370 2.427111 2.970961 18 H 3.879293 4.795312 3.373123 4.042953 3.015184 19 H 3.372737 4.042857 3.879156 4.795015 4.107936 20 H 2.575896 2.426929 3.559653 4.100909 4.649994 21 C 2.643796 2.752623 2.643922 2.752447 3.779837 22 H 2.673110 2.429553 2.673129 2.429266 4.034171 23 H 3.726362 3.747603 3.726588 3.747588 4.768154 11 12 13 14 15 11 O 0.000000 12 O 5.353026 0.000000 13 C 4.770826 3.214910 0.000000 14 C 4.413440 3.443538 1.396329 0.000000 15 C 3.443491 4.413173 2.292011 1.423398 0.000000 16 C 3.214637 4.770395 2.320922 2.292047 1.396378 17 H 5.686687 2.992468 1.076928 2.216287 3.336075 18 H 5.054242 3.364417 2.209573 1.077049 2.223187 19 H 3.364241 5.053944 3.324125 2.223193 1.077047 20 H 2.992279 5.686405 3.361235 3.336099 2.216294 21 C 4.445610 4.445515 1.521302 2.356713 2.356717 22 H 4.655639 4.655417 2.233495 3.307880 3.307903 23 H 5.327118 5.327265 2.166576 2.862609 2.862574 16 17 18 19 20 16 C 0.000000 17 H 3.361201 0.000000 18 H 3.324158 2.678104 0.000000 19 H 2.209609 4.333578 2.657403 0.000000 20 H 1.076942 4.368091 4.333597 2.678090 0.000000 21 C 1.521338 2.289759 3.396300 3.396296 2.289761 22 H 2.233519 2.691989 4.320850 4.320881 2.692125 23 H 2.166592 2.740903 3.809802 3.809723 2.740649 21 22 23 21 C 0.000000 22 H 1.098030 0.000000 23 H 1.112771 1.762789 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0614353 1.0435732 0.6812944 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6769932913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.070408 -0.000045 0.006267 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466633012187E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.49D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=9.22D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.38D-06 Max=4.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.05D-06 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.66D-07 Max=3.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=6.26D-08 Max=7.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.64D-08 Max=2.13D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.55D-09 Max=4.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203960 0.000013864 0.000438539 2 1 -0.000011260 -0.000004218 0.000059067 3 6 -0.000203440 -0.000012845 0.000440026 4 1 -0.000011222 0.000004386 0.000059200 5 6 -0.000871421 -0.000091526 0.000074945 6 6 -0.007774853 0.002025294 -0.006554336 7 1 0.000344679 0.000011538 0.000529131 8 6 -0.007754206 -0.002019038 -0.006538507 9 1 0.000338454 -0.000011270 0.000521302 10 6 -0.000876226 0.000095503 0.000077989 11 8 0.000486823 0.000308622 0.000022536 12 8 0.000486879 -0.000310141 0.000023076 13 6 0.007851170 0.001695021 0.006472200 14 6 0.000600360 0.002671280 -0.001179336 15 6 0.000600549 -0.002676573 -0.001191665 16 6 0.007866212 -0.001702525 0.006494842 17 1 0.000146152 -0.000057203 0.000053629 18 1 -0.000259825 -0.000092604 -0.000130771 19 1 -0.000259982 0.000093256 -0.000131343 20 1 0.000138178 0.000060347 0.000050412 21 6 -0.000316173 -0.000002107 0.000638452 22 1 -0.000408308 0.000001142 0.000107661 23 1 0.000091419 -0.000000200 -0.000337049 ------------------------------------------------------------------- Cartesian Forces: Max 0.007866212 RMS 0.002554314 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 = 0.000017903 at pt 1 Maximum DWI gradient std dev = 0.025768606 at pt 22 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 = 0.29936 NET REACTION COORDINATE UP TO THIS POINT = 0.29936 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960691 0.668082 0.566099 2 1 0 -2.647065 1.265409 1.171234 3 6 0 -1.961549 -0.665599 0.566150 4 1 0 -2.648695 -1.261998 1.171325 5 6 0 -1.017686 -1.464397 -0.282256 6 6 0 -0.044997 -0.685348 -1.097695 7 1 0 0.443927 -1.254336 -1.894231 8 6 0 -0.044222 0.685279 -1.097822 9 1 0 0.445542 1.253595 -1.894297 10 6 0 -1.015808 1.465615 -0.282382 11 8 0 -1.083291 -2.675551 -0.319361 12 8 0 -1.079845 2.676856 -0.319492 13 6 0 1.735346 1.162524 0.135844 14 6 0 1.208816 0.716531 1.338178 15 6 0 1.207729 -0.717905 1.338113 16 6 0 1.733498 -1.164601 0.135681 17 1 0 1.871997 2.183205 -0.177533 18 1 0 0.791777 1.326810 2.121092 19 1 0 0.789814 -1.327623 2.120996 20 1 0 1.868846 -2.185489 -0.177621 21 6 0 2.460868 -0.001556 -0.521216 22 1 0 2.487890 -0.001482 -1.618338 23 1 0 3.525273 -0.002444 -0.193477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092748 0.000000 3 C 1.333681 2.136551 0.000000 4 H 2.136552 2.527407 1.092748 0.000000 5 C 2.481215 3.495619 1.499583 2.194095 0.000000 6 C 2.875738 3.965382 2.538099 3.501460 1.489290 7 H 3.940952 5.029953 3.490903 4.354538 2.186070 8 C 2.538067 3.501423 2.875729 3.965374 2.496775 9 H 3.490893 4.354520 3.940964 5.029965 3.482412 10 C 1.499595 2.194103 2.481231 3.495634 2.930012 11 O 3.568438 4.494266 2.365454 2.582783 1.213497 12 O 2.365447 2.582756 3.568441 4.494263 4.141887 13 C 3.753703 4.504236 4.146593 5.115696 3.828147 14 C 3.262549 3.898327 3.543660 4.338526 3.512772 15 C 3.543424 4.338297 3.262359 3.898187 2.852248 16 C 4.146206 5.115335 3.753356 4.503961 2.798850 17 H 4.187850 4.804524 4.833718 5.841703 4.654701 18 H 3.229243 3.568142 3.737425 4.409176 4.103788 19 H 3.737087 4.408855 3.228904 3.567846 3.010213 20 H 4.833357 5.841366 4.187503 4.804234 2.977077 21 C 4.602267 5.528162 4.602292 5.528205 3.781183 22 H 5.000996 5.979506 5.001055 5.979600 4.026698 23 H 5.578742 6.447297 5.578711 6.447250 4.773224 6 7 8 9 10 6 C 0.000000 7 H 1.094195 0.000000 8 C 1.370627 2.152826 0.000000 9 H 2.152836 2.507931 1.094178 0.000000 10 C 2.496768 3.482386 1.489243 2.186038 0.000000 11 O 2.375871 2.613898 3.602893 4.500660 4.141880 12 O 3.602905 4.500662 2.375857 2.613903 1.213501 13 C 2.847081 3.410305 2.217331 2.406940 2.799218 14 C 3.077465 3.862362 2.739557 3.364509 2.852418 15 C 2.739260 3.364401 3.077350 3.862152 3.512532 16 C 2.216743 2.406572 2.846731 3.409885 3.827727 17 H 3.570737 4.099161 2.600502 2.417897 2.977473 18 H 3.887102 4.786035 3.387014 4.030954 3.010535 19 H 3.386650 4.030764 3.886924 4.785790 4.103496 20 H 2.599953 2.417475 3.570421 4.098788 4.654327 21 C 2.660688 2.742750 2.660769 2.742680 3.781125 22 H 2.674744 2.413201 2.674727 2.412998 4.026543 23 H 3.745770 3.735570 3.745943 3.735661 4.773312 11 12 13 14 15 11 O 0.000000 12 O 5.352408 0.000000 13 C 4.783591 3.228906 0.000000 14 C 4.416719 3.439289 1.386272 0.000000 15 C 3.439239 4.416453 2.293435 1.434437 0.000000 16 C 3.228673 4.783187 2.327127 2.293458 1.386295 17 H 5.688704 2.996200 1.076414 2.210955 3.339891 18 H 5.048820 3.358876 2.204206 1.076715 2.228661 19 H 3.358686 5.048511 3.322002 2.228662 1.076715 20 H 2.995890 5.688348 3.365305 3.339911 2.210956 21 C 4.444328 4.444236 1.520919 2.353854 2.353852 22 H 4.646645 4.646421 2.235708 3.300388 3.300405 23 H 5.329184 5.329319 2.160889 2.868600 2.868564 16 17 18 19 20 16 C 0.000000 17 H 3.365278 0.000000 18 H 3.322021 2.680292 0.000000 19 H 2.204221 4.333621 2.654434 0.000000 20 H 1.076424 4.368695 4.333636 2.680277 0.000000 21 C 1.520940 2.288682 3.395911 3.395904 2.288692 22 H 2.235741 2.688513 4.315611 4.315638 2.688636 23 H 2.160882 2.740554 3.820490 3.820422 2.740381 21 22 23 21 C 0.000000 22 H 1.097454 0.000000 23 H 1.113719 1.762496 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0600812 1.0390825 0.6796760 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3684614017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000088 0.000000 0.000108 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.442244626390E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.34D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.77D-05 Max=8.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.83D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.66D-07 Max=1.50D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.36D-07 Max=3.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.38D-08 Max=6.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399152 0.000026903 0.000851841 2 1 -0.000011296 -0.000010957 0.000115557 3 6 -0.000398199 -0.000025927 0.000852383 4 1 -0.000011074 0.000010956 0.000115666 5 6 -0.001729346 -0.000010668 -0.000226459 6 6 -0.012265117 0.002859755 -0.010369403 7 1 0.000447389 -0.000066169 0.000586734 8 6 -0.012253513 -0.002842768 -0.010357702 9 1 0.000447797 0.000066592 0.000584966 10 6 -0.001729755 0.000014123 -0.000222685 11 8 0.000833429 0.000337388 0.000155382 12 8 0.000832873 -0.000338029 0.000155013 13 6 0.012435352 0.002493929 0.009852039 14 6 0.000939453 0.003443324 -0.001412470 15 6 0.000936084 -0.003445084 -0.001410006 16 6 0.012451177 -0.002514787 0.009864774 17 1 0.000399347 0.000006059 0.000148011 18 1 -0.000421023 -0.000110440 -0.000160827 19 1 -0.000421086 0.000111137 -0.000160856 20 1 0.000397803 -0.000005700 0.000147469 21 6 -0.000006283 -0.000000334 0.001337482 22 1 -0.000701922 -0.000000011 0.000164692 23 1 0.000227061 0.000000706 -0.000611602 ------------------------------------------------------------------- Cartesian Forces: Max 0.012451177 RMS 0.003977973 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 = 0.000017492 at pt 67 Maximum DWI gradient std dev = 0.019932406 at pt 25 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 = 0.29926 NET REACTION COORDINATE UP TO THIS POINT = 0.59862 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961298 0.668109 0.567373 2 1 0 -2.647132 1.265236 1.173393 3 6 0 -1.962155 -0.665625 0.567424 4 1 0 -2.648759 -1.261825 1.173485 5 6 0 -1.020365 -1.464384 -0.282789 6 6 0 -0.061775 -0.681067 -1.111855 7 1 0 0.451192 -1.256991 -1.887842 8 6 0 -0.060986 0.681022 -1.111968 9 1 0 0.452807 1.256244 -1.887914 10 6 0 -1.018487 1.465607 -0.282911 11 8 0 -1.082408 -2.675279 -0.319121 12 8 0 -1.078963 2.676584 -0.319253 13 6 0 1.752256 1.165676 0.149340 14 6 0 1.210212 0.721071 1.336298 15 6 0 1.209121 -0.722447 1.336236 16 6 0 1.750428 -1.167780 0.149195 17 1 0 1.879840 2.183829 -0.174473 18 1 0 0.784875 1.325428 2.118950 19 1 0 0.782911 -1.326230 2.118855 20 1 0 1.876670 -2.186122 -0.174571 21 6 0 2.461211 -0.001556 -0.519187 22 1 0 2.476189 -0.001482 -1.616154 23 1 0 3.530111 -0.002434 -0.203881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092790 0.000000 3 C 1.333734 2.136496 0.000000 4 H 2.136497 2.527061 1.092790 0.000000 5 C 2.481059 3.495377 1.499282 2.193953 0.000000 6 C 2.871979 3.961631 2.536071 3.500363 1.489910 7 H 3.943881 5.033130 3.493177 4.356770 2.187393 8 C 2.536047 3.500333 2.871978 3.961631 2.492130 9 H 3.493170 4.356754 3.943894 5.033144 3.485467 10 C 1.499292 2.193959 2.481074 3.495391 2.929992 11 O 3.568831 4.494843 2.366141 2.584411 1.213027 12 O 2.366134 2.584385 3.568834 4.494840 4.141543 13 C 3.769988 4.518098 4.162367 5.129382 3.845956 14 C 3.263820 3.898942 3.546548 4.341663 3.517546 15 C 3.546315 4.341438 3.263631 3.898801 2.853475 16 C 4.162003 5.129043 3.769661 4.517838 2.819907 17 H 4.195483 4.811863 4.840529 5.847882 4.661800 18 H 3.221945 3.560390 3.730643 4.402002 4.100036 19 H 3.730304 4.401680 3.221603 3.560089 3.006457 20 H 4.840156 5.847534 4.195121 4.811557 2.987545 21 C 4.603005 5.528541 4.603029 5.528581 3.783798 22 H 4.990735 5.969470 4.990791 5.969560 4.017940 23 H 5.585699 6.454627 5.585671 6.454583 4.780205 6 7 8 9 10 6 C 0.000000 7 H 1.094066 0.000000 8 C 1.362089 2.149465 0.000000 9 H 2.149473 2.513235 1.094055 0.000000 10 C 2.492119 3.485441 1.489872 2.187367 0.000000 11 O 2.376341 2.612346 3.596757 4.502762 4.141537 12 O 3.596763 4.502761 2.376329 2.612352 1.213030 13 C 2.879545 3.422308 2.261334 2.418093 2.820251 14 C 3.094736 3.857968 2.758904 3.354939 2.853642 15 C 2.758629 3.354828 3.094607 3.857768 3.517308 16 C 2.260800 2.417744 2.879204 3.421918 3.845560 17 H 3.585552 4.100720 2.627571 2.415102 2.987959 18 H 3.896272 4.778557 3.401407 4.021196 3.006776 19 H 3.401061 4.021001 3.896079 4.778320 4.099740 20 H 2.627025 2.414657 3.585210 4.100343 4.661416 21 C 2.679263 2.736697 2.679324 2.736634 3.783741 22 H 2.675335 2.398068 2.675308 2.397875 4.017792 23 H 3.766511 3.726846 3.766657 3.726934 4.780286 11 12 13 14 15 11 O 0.000000 12 O 5.351863 0.000000 13 C 4.796635 3.243181 0.000000 14 C 4.419469 3.435869 1.378534 0.000000 15 C 3.435821 4.419206 2.295370 1.443518 0.000000 16 C 3.242966 4.796251 2.333457 2.295388 1.378550 17 H 5.692694 3.003046 1.075996 2.206919 3.343433 18 H 5.043470 3.353259 2.200161 1.076430 2.233028 19 H 3.353070 5.043160 3.320875 2.233029 1.076430 20 H 3.002717 5.692328 3.369710 3.343450 2.206921 21 C 4.443654 4.443562 1.520519 2.351599 2.351597 22 H 4.636281 4.636064 2.236807 3.292682 3.292698 23 H 5.332234 5.332355 2.156389 2.877073 2.877043 16 17 18 19 20 16 C 0.000000 17 H 3.369687 0.000000 18 H 3.320890 2.682459 0.000000 19 H 2.200172 4.333949 2.651658 0.000000 20 H 1.076002 4.369952 4.333963 2.682447 0.000000 21 C 1.520535 2.287516 3.395697 3.395691 2.287526 22 H 2.236836 2.685081 4.309551 4.309575 2.685189 23 H 2.156378 2.739343 3.833416 3.833360 2.739201 21 22 23 21 C 0.000000 22 H 1.097069 0.000000 23 H 1.114435 1.762176 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0584354 1.0340113 0.6778891 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.0011177171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000096 0.000000 0.000107 Rot= 1.000000 0.000000 0.000011 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(RPM6) = 0.410715691025E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=4.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=8.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.57D-07 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.93D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=4.45D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.66D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=1.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553327 0.000032062 0.001194457 2 1 -0.000001261 -0.000013149 0.000171425 3 6 -0.000552463 -0.000030812 0.001194830 4 1 -0.000001038 0.000013133 0.000171518 5 6 -0.002586923 0.000063057 -0.000726624 6 6 -0.014171714 0.002526914 -0.012228267 7 1 0.000313879 -0.000086034 0.000464423 8 6 -0.014158601 -0.002506505 -0.012216826 9 1 0.000313759 0.000085841 0.000464038 10 6 -0.002587356 -0.000058236 -0.000722451 11 8 0.001085324 0.000309307 0.000352352 12 8 0.001084702 -0.000310046 0.000351798 13 6 0.014505642 0.002734611 0.010855375 14 6 0.001042445 0.003213052 -0.000942877 15 6 0.001040556 -0.003215199 -0.000940457 16 6 0.014521885 -0.002757883 0.010869799 17 1 0.000702796 0.000049570 0.000306142 18 1 -0.000478280 -0.000106052 -0.000163413 19 1 -0.000478258 0.000106859 -0.000163300 20 1 0.000701638 -0.000050388 0.000305583 21 6 0.000805502 -0.000000925 0.002015905 22 1 -0.000902722 0.000000098 0.000218656 23 1 0.000353816 0.000000724 -0.000832087 ------------------------------------------------------------------- Cartesian Forces: Max 0.014521885 RMS 0.004567122 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 = 0.000012249 at pt 45 Maximum DWI gradient std dev = 0.011676737 at pt 25 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 = 0.29927 NET REACTION COORDINATE UP TO THIS POINT = 0.89789 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962017 0.668142 0.568902 2 1 0 -2.646977 1.265078 1.176167 3 6 0 -1.962872 -0.665656 0.568954 4 1 0 -2.648600 -1.261667 1.176260 5 6 0 -1.023792 -1.464291 -0.283926 6 6 0 -0.078606 -0.677896 -1.126406 7 1 0 0.455082 -1.259244 -1.883899 8 6 0 -0.077802 0.677875 -1.126506 9 1 0 0.456696 1.258493 -1.883974 10 6 0 -1.021915 1.465520 -0.284043 11 8 0 -1.081406 -2.675050 -0.318713 12 8 0 -1.077961 2.676354 -0.318845 13 6 0 1.769411 1.168684 0.162171 14 6 0 1.211542 0.724664 1.335320 15 6 0 1.210450 -0.726042 1.335260 16 6 0 1.767602 -1.170815 0.162042 17 1 0 1.891224 2.184712 -0.169257 18 1 0 0.778148 1.324208 2.116940 19 1 0 0.776184 -1.324999 2.116847 20 1 0 1.888040 -2.187021 -0.169362 21 6 0 2.462610 -0.001558 -0.516559 22 1 0 2.463106 -0.001480 -1.613451 23 1 0 3.536277 -0.002424 -0.216142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092828 0.000000 3 C 1.333798 2.136455 0.000000 4 H 2.136456 2.526745 1.092828 0.000000 5 C 2.480897 3.495147 1.499031 2.193901 0.000000 6 C 2.869342 3.958979 2.534730 3.499704 1.490492 7 H 3.946316 5.035769 3.495045 4.358603 2.188384 8 C 2.534713 3.499681 2.869347 3.958985 2.488717 9 H 3.495038 4.358588 3.946330 5.035783 3.487915 10 C 1.499040 2.193905 2.480911 3.495160 2.929812 11 O 3.569351 4.495585 2.366981 2.586251 1.212628 12 O 2.366974 2.586227 3.569354 4.495582 4.141147 13 C 3.786757 4.532324 4.178543 5.143327 3.864394 14 C 3.265282 3.899429 3.549255 4.344135 3.522811 15 C 3.549028 4.343917 3.265095 3.899288 2.856329 16 C 4.178200 5.143008 3.786450 4.532079 2.841988 17 H 4.206225 4.821945 4.850115 5.856445 4.671797 18 H 3.214863 3.552468 3.724112 4.394796 4.097179 19 H 3.723773 4.394475 3.214520 3.552163 3.003836 20 H 4.849734 5.856091 4.205852 4.821626 3.002371 21 C 4.604784 5.529698 4.604808 5.529736 3.787968 22 H 4.979234 5.958110 4.979288 5.958196 4.008230 23 H 5.594389 6.463568 5.594363 6.463527 4.789142 6 7 8 9 10 6 C 0.000000 7 H 1.093884 0.000000 8 C 1.355772 2.147100 0.000000 9 H 2.147106 2.517738 1.093876 0.000000 10 C 2.488703 3.487893 1.490462 2.188362 0.000000 11 O 2.376257 2.610576 3.591915 4.504283 4.141142 12 O 3.591916 4.504281 2.376247 2.610580 1.212630 13 C 2.912981 3.436378 2.305164 2.432693 2.842309 14 C 3.113158 3.856357 2.779422 3.349421 2.856490 15 C 2.779170 3.349309 3.113017 3.856164 3.522576 16 C 2.304680 2.432366 2.912650 3.436015 3.864021 17 H 3.604288 4.106499 2.657808 2.419918 3.002797 18 H 3.906628 4.773396 3.416187 4.014344 3.004149 19 H 3.415860 4.014150 3.906423 4.773162 4.096881 20 H 2.657271 2.419458 3.603927 4.106119 4.671407 21 C 2.699467 2.735244 2.699510 2.735186 3.787914 22 H 2.674893 2.384801 2.674856 2.384617 4.008090 23 H 3.788433 3.722200 3.788553 3.722283 4.789215 11 12 13 14 15 11 O 0.000000 12 O 5.351405 0.000000 13 C 4.809646 3.257603 0.000000 14 C 4.421706 3.433247 1.372826 0.000000 15 C 3.433200 4.421447 2.297513 1.450707 0.000000 16 C 3.257406 4.809282 2.339499 2.297525 1.372837 17 H 5.698785 3.013328 1.075638 2.203964 3.346568 18 H 5.038294 3.347609 2.197251 1.076204 2.236389 19 H 3.347422 5.037984 3.320499 2.236390 1.076204 20 H 3.012986 5.698414 3.374128 3.346584 2.203968 21 C 4.443731 4.443641 1.520086 2.349898 2.349897 22 H 4.624704 4.624495 2.236811 3.284652 3.284666 23 H 5.336332 5.336440 2.153236 2.887920 2.887896 16 17 18 19 20 16 C 0.000000 17 H 3.374108 0.000000 18 H 3.320510 2.684418 0.000000 19 H 2.197259 4.334473 2.649208 0.000000 20 H 1.075643 4.371734 4.334485 2.684410 0.000000 21 C 1.520098 2.286236 3.395642 3.395638 2.286247 22 H 2.236838 2.681824 4.302597 4.302619 2.681918 23 H 2.153223 2.737145 3.848441 3.848397 2.737030 21 22 23 21 C 0.000000 22 H 1.096891 0.000000 23 H 1.114905 1.761865 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0565581 1.0283897 0.6759482 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.5795857498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000107 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000004 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(RPM6) = 0.376803145753E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=1.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.76D-07 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.72D-07 Max=2.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=3.65D-08 Max=5.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.17D-09 Max=1.06D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.56D-09 Max=1.23D-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 -0.000664675 0.000034758 0.001431331 2 1 0.000021966 -0.000011071 0.000224667 3 6 -0.000663867 -0.000033317 0.001431490 4 1 0.000022181 0.000011025 0.000224735 5 6 -0.003289294 0.000133611 -0.001297962 6 6 -0.014476515 0.001897019 -0.012725144 7 1 0.000087193 -0.000083601 0.000251962 8 6 -0.014464365 -0.001876439 -0.012714248 9 1 0.000087345 0.000083733 0.000251832 10 6 -0.003289416 -0.000127891 -0.001293643 11 8 0.001230230 0.000261525 0.000572723 12 8 0.001229523 -0.000262144 0.000572065 13 6 0.014887191 0.002529112 0.010643521 14 6 0.001086890 0.002565509 -0.000347026 15 6 0.001086515 -0.002567598 -0.000343999 16 6 0.014902724 -0.002553020 0.010657026 17 1 0.000968610 0.000078074 0.000466204 18 1 -0.000471953 -0.000091783 -0.000155811 19 1 -0.000471842 0.000092593 -0.000155620 20 1 0.000967888 -0.000079346 0.000465923 21 6 0.001772262 -0.000001586 0.002542797 22 1 -0.001003694 0.000000129 0.000270107 23 1 0.000445102 0.000000706 -0.000972930 ------------------------------------------------------------------- Cartesian Forces: Max 0.014902724 RMS 0.004658652 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 = 0.000007334 at pt 34 Maximum DWI gradient std dev = 0.008358649 at pt 47 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 = 0.29928 NET REACTION COORDINATE UP TO THIS POINT = 1.19717 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962847 0.668179 0.570656 2 1 0 -2.646425 1.264966 1.179676 3 6 0 -1.963702 -0.665691 0.570708 4 1 0 -2.648046 -1.261557 1.179770 5 6 0 -1.027955 -1.464117 -0.285729 6 6 0 -0.095358 -0.675576 -1.141168 7 1 0 0.455504 -1.261110 -1.882673 8 6 0 -0.094541 0.675579 -1.141256 9 1 0 0.457121 1.260362 -1.882748 10 6 0 -1.026078 1.465353 -0.285841 11 8 0 -1.080308 -2.674852 -0.318114 12 8 0 -1.076864 2.676156 -0.318247 13 6 0 1.786559 1.171363 0.174419 14 6 0 1.212903 0.727424 1.335062 15 6 0 1.211811 -0.728805 1.335006 16 6 0 1.784767 -1.173522 0.174305 17 1 0 1.905909 2.185757 -0.161898 18 1 0 0.771739 1.323165 2.115011 19 1 0 0.769777 -1.323945 2.114922 20 1 0 1.902718 -2.188086 -0.162005 21 6 0 2.465132 -0.001560 -0.513380 22 1 0 2.449062 -0.001478 -1.610155 23 1 0 3.543626 -0.002415 -0.229903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092859 0.000000 3 C 1.333870 2.136444 0.000000 4 H 2.136445 2.526524 1.092859 0.000000 5 C 2.480746 3.494961 1.498862 2.193949 0.000000 6 C 2.867670 3.957267 2.534033 3.499477 1.491077 7 H 3.948341 5.037957 3.496592 4.360112 2.189085 8 C 2.534021 3.499459 2.867679 3.957277 2.486259 9 H 3.496587 4.360099 3.948355 5.037971 3.489800 10 C 1.498870 2.193951 2.480759 3.494973 2.929470 11 O 3.569964 4.496473 2.367935 2.588216 1.212300 12 O 2.367929 2.588195 3.569967 4.496471 4.140689 13 C 3.803714 4.546499 4.194791 5.157087 3.883166 14 C 3.266989 3.899681 3.551876 4.345928 3.528634 15 C 3.551654 4.345715 3.266806 3.899541 2.860773 16 C 4.194468 5.156788 3.803426 4.546267 2.864871 17 H 4.219828 4.834400 4.862238 5.867074 4.684493 18 H 3.208114 3.544302 3.717937 4.387526 4.095289 19 H 3.717599 4.387206 3.207772 3.543997 3.002435 20 H 4.861855 5.866718 4.219450 4.834074 3.021305 21 C 4.607676 5.531595 4.607698 5.531630 3.793752 22 H 4.966821 5.945673 4.966873 5.945754 3.997883 23 H 5.604626 6.473786 5.604602 6.473748 4.799900 6 7 8 9 10 6 C 0.000000 7 H 1.093676 0.000000 8 C 1.351155 2.145463 0.000000 9 H 2.145467 2.521472 1.093670 0.000000 10 C 2.486242 3.489779 1.491053 2.189067 0.000000 11 O 2.375847 2.608683 3.588131 4.505294 4.140686 12 O 3.588128 4.505290 2.375839 2.608687 1.212301 13 C 2.946789 3.452573 2.348476 2.450971 2.865169 14 C 3.132359 3.857686 2.800759 3.348064 2.860927 15 C 2.800529 3.347956 3.132208 3.857497 3.528402 16 C 2.348039 2.450667 2.946468 3.452231 3.882814 17 H 3.626468 4.116508 2.691019 2.432420 3.021737 18 H 3.917847 4.770740 3.431193 4.010612 3.002741 19 H 3.430884 4.010422 3.917631 4.770510 4.094989 20 H 2.690493 2.431957 3.626093 4.116127 4.684101 21 C 2.721125 2.738619 2.721152 2.738562 3.793699 22 H 2.673655 2.373861 2.673610 2.373684 3.997749 23 H 3.811266 3.721889 3.811364 3.721963 4.799965 11 12 13 14 15 11 O 0.000000 12 O 5.351009 0.000000 13 C 4.822332 3.272050 0.000000 14 C 4.423493 3.431329 1.368669 0.000000 15 C 3.431285 4.423239 2.299552 1.456230 0.000000 16 C 3.271868 4.821987 2.344886 2.299561 1.368678 17 H 5.706787 3.026858 1.075337 2.201790 3.349204 18 H 5.033320 3.341954 2.195177 1.076036 2.238895 19 H 3.341770 5.033011 3.320536 2.238896 1.076036 20 H 3.026508 5.706415 3.378250 3.349217 2.201794 21 C 4.444633 4.444544 1.519630 2.348666 2.348666 22 H 4.612239 4.612039 2.235882 3.276231 3.276243 23 H 5.341391 5.341486 2.151399 2.900698 2.900680 16 17 18 19 20 16 C 0.000000 17 H 3.378234 0.000000 18 H 3.320544 2.686024 0.000000 19 H 2.195183 4.335056 2.647110 0.000000 20 H 1.075341 4.373845 4.335067 2.686018 0.000000 21 C 1.519639 2.284869 3.395720 3.395718 2.284879 22 H 2.235905 2.678892 4.294759 4.294778 2.678971 23 H 2.151385 2.734015 3.865119 3.865085 2.733925 21 22 23 21 C 0.000000 22 H 1.096892 0.000000 23 H 1.115127 1.761580 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0545360 1.0223012 0.6738834 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1150702849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000120 0.000000 0.000103 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.343141624445E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=9.18D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.49D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.18D-07 Max=9.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.37D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.54D-09 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=1.33D-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 -0.000733978 0.000035272 0.001548557 2 1 0.000056141 -0.000006485 0.000272512 3 6 -0.000733260 -0.000033689 0.001548487 4 1 0.000056336 0.000006397 0.000272552 5 6 -0.003778327 0.000190277 -0.001817316 6 6 -0.013916858 0.001331173 -0.012400739 7 1 -0.000139882 -0.000072618 0.000028130 8 6 -0.013906462 -0.001311690 -0.012391082 9 1 -0.000139600 0.000073016 0.000028204 10 6 -0.003778167 -0.000184003 -0.001813051 11 8 0.001276508 0.000230010 0.000776871 12 8 0.001275730 -0.000230488 0.000776190 13 6 0.014292681 0.002086362 0.009909378 14 6 0.001137064 0.001886332 0.000139204 15 6 0.001138076 -0.001888364 0.000142461 16 6 0.014306729 -0.002109214 0.009921339 17 1 0.001151637 0.000088178 0.000593684 18 1 -0.000429761 -0.000074414 -0.000145230 19 1 -0.000429557 0.000075162 -0.000144988 20 1 0.001151318 -0.000089802 0.000593644 21 6 0.002665987 -0.000002186 0.002876713 22 1 -0.001017308 0.000000148 0.000315166 23 1 0.000494954 0.000000626 -0.001030686 ------------------------------------------------------------------- Cartesian Forces: Max 0.014306729 RMS 0.004487508 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= -0.0000020681 Current lowest Hessian eigenvalue = 0.0000760297 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004127 at pt 34 Maximum DWI gradient std dev = 0.006243717 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 = 0.29929 NET REACTION COORDINATE UP TO THIS POINT = 1.49646 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963779 0.668217 0.572573 2 1 0 -2.645311 1.264924 1.184005 3 6 0 -1.964633 -0.665728 0.572625 4 1 0 -2.646930 -1.261516 1.184099 5 6 0 -1.032795 -1.463867 -0.288195 6 6 0 -0.111958 -0.673866 -1.155987 7 1 0 0.452675 -1.262625 -1.884152 8 6 0 -0.111130 0.673891 -1.156064 9 1 0 0.454297 1.261883 -1.884225 10 6 0 -1.030917 1.465111 -0.288302 11 8 0 -1.079148 -2.674661 -0.317315 12 8 0 -1.075705 2.675964 -0.317448 13 6 0 1.803514 1.173608 0.186176 14 6 0 1.214378 0.729507 1.335354 15 6 0 1.213288 -0.730891 1.335303 16 6 0 1.801738 -1.175794 0.186075 17 1 0 1.923369 2.186853 -0.152610 18 1 0 0.765773 1.322302 2.113135 19 1 0 0.763815 -1.323071 2.113050 20 1 0 1.920176 -2.189207 -0.152717 21 6 0 2.468774 -0.001563 -0.509722 22 1 0 2.434574 -0.001476 -1.606219 23 1 0 3.551936 -0.002408 -0.244661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092883 0.000000 3 C 1.333945 2.136475 0.000000 4 H 2.136476 2.526441 1.092883 0.000000 5 C 2.480612 3.494836 1.498786 2.194089 0.000000 6 C 2.866766 3.956304 2.533884 3.499630 1.491679 7 H 3.950050 5.039802 3.497916 4.361389 2.189566 8 C 2.533875 3.499616 2.866778 3.956317 2.484486 9 H 3.497912 4.361378 3.950065 5.039818 3.491199 10 C 1.498792 2.194090 2.480623 3.494847 2.928978 11 O 3.570617 4.497461 2.368942 2.590205 1.212031 12 O 2.368937 2.590185 3.570620 4.497459 4.140157 13 C 3.820630 4.560268 4.210870 5.170312 3.902044 14 C 3.268986 3.899587 3.554511 4.347039 3.535052 15 C 3.554295 4.346833 3.268808 3.899450 2.866686 16 C 4.210567 5.170030 3.820358 4.560049 2.888338 17 H 4.235807 4.848643 4.876448 5.879258 4.699473 18 H 3.201813 3.535827 3.712216 4.380155 4.094382 19 H 3.711881 4.379838 3.201474 3.535522 3.002267 20 H 4.876066 5.878904 4.235428 4.848313 3.043766 21 C 4.611668 5.534127 4.611690 5.534160 3.801104 22 H 4.953901 5.932483 4.953950 5.932559 3.987283 23 H 5.616112 6.484835 5.616091 6.484801 4.812226 6 7 8 9 10 6 C 0.000000 7 H 1.093468 0.000000 8 C 1.347758 2.144314 0.000000 9 H 2.144318 2.524508 1.093463 0.000000 10 C 2.484469 3.491179 1.491659 2.189551 0.000000 11 O 2.375291 2.606781 3.585158 4.505889 4.140154 12 O 3.585152 4.505884 2.375284 2.606784 1.212032 13 C 2.980535 3.470771 2.391063 2.472800 2.888616 14 C 3.152048 3.861866 2.822628 3.350648 2.866832 15 C 2.822420 3.350547 3.151889 3.861680 3.534823 16 C 2.390669 2.472520 2.980225 3.470448 3.901711 17 H 3.651443 4.130385 2.726749 2.451986 3.044197 18 H 3.929664 4.770554 3.446310 4.009932 3.002564 19 H 3.446019 4.009750 3.929439 4.770325 4.094083 20 H 2.726239 2.451526 3.651060 4.130005 4.699082 21 C 2.744053 2.746633 2.744066 2.746574 3.801052 22 H 2.672012 2.365517 2.671960 2.365346 3.987156 23 H 3.834774 3.725788 3.834852 3.725851 4.812282 11 12 13 14 15 11 O 0.000000 12 O 5.350626 0.000000 13 C 4.834502 3.286429 0.000000 14 C 4.424923 3.430005 1.365620 0.000000 15 C 3.429964 4.424674 2.301298 1.460398 0.000000 16 C 3.286261 4.834176 2.349402 2.301305 1.365626 17 H 5.716341 3.043165 1.075085 2.200128 3.351317 18 H 5.028572 3.336342 2.193670 1.075916 2.240735 19 H 3.336163 5.028264 3.320727 2.240736 1.075916 20 H 3.042812 5.715971 3.381860 3.351328 2.200132 21 C 4.446372 4.446285 1.519167 2.347824 2.347824 22 H 4.599287 4.599095 2.234220 3.267426 3.267436 23 H 5.347257 5.347339 2.150723 2.914845 2.914832 16 17 18 19 20 16 C 0.000000 17 H 3.381847 0.000000 18 H 3.320732 2.687207 0.000000 19 H 2.193675 4.335591 2.645374 0.000000 20 H 1.075088 4.376061 4.335600 2.687204 0.000000 21 C 1.519174 2.283453 3.395910 3.395910 2.283462 22 H 2.234239 2.676395 4.286127 4.286143 2.676461 23 H 2.150711 2.730122 3.882881 3.882856 2.730052 21 22 23 21 C 0.000000 22 H 1.097031 0.000000 23 H 1.115123 1.761346 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0524458 1.0158367 0.6717231 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6191149074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000136 0.000000 0.000104 Rot= 1.000000 0.000000 -0.000034 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(RPM6) = 0.311064900245E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=9.16D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=3.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.81D-07 Max=7.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.35D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.02D-08 Max=5.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.96D-09 Max=8.82D-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 -0.000764338 0.000033644 0.001555206 2 1 0.000095394 -0.000001412 0.000310783 3 6 -0.000763731 -0.000031982 0.001554903 4 1 0.000095558 0.000001279 0.000310788 5 6 -0.004050009 0.000229231 -0.002210241 6 6 -0.012954959 0.000913994 -0.011634294 7 1 -0.000323096 -0.000059774 -0.000162793 8 6 -0.012946670 -0.000896161 -0.011626165 9 1 -0.000322767 0.000060367 -0.000162587 10 6 -0.004049624 -0.000222735 -0.002206228 11 8 0.001240647 0.000228360 0.000938073 12 8 0.001239795 -0.000228683 0.000937449 13 6 0.013215655 0.001582216 0.008992907 14 6 0.001199442 0.001327738 0.000471935 15 6 0.001201483 -0.001329728 0.000475167 16 6 0.013227896 -0.001603188 0.009003092 17 1 0.001242321 0.000083369 0.000673902 18 1 -0.000371072 -0.000057267 -0.000133258 19 1 -0.000370778 0.000057917 -0.000132977 20 1 0.001242339 -0.000085189 0.000674053 21 6 0.003371983 -0.000002661 0.003036438 22 1 -0.000964239 0.000000154 0.000350408 23 1 0.000508769 0.000000510 -0.001016562 ------------------------------------------------------------------- Cartesian Forces: Max 0.013227896 RMS 0.004191864 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 = 0.000002224 at pt 34 Maximum DWI gradient std dev = 0.004886587 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 = 0.29932 NET REACTION COORDINATE UP TO THIS POINT = 1.79578 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964797 0.668255 0.574584 2 1 0 -2.643521 1.264958 1.189166 3 6 0 -1.965650 -0.665763 0.574635 4 1 0 -2.645137 -1.261552 1.189261 5 6 0 -1.038224 -1.463549 -0.291269 6 6 0 -0.128392 -0.672581 -1.170757 7 1 0 0.446982 -1.263836 -1.888125 8 6 0 -0.127554 0.672629 -1.170824 9 1 0 0.448609 1.263104 -1.888194 10 6 0 -1.036346 1.464802 -0.291371 11 8 0 -1.077970 -2.674446 -0.316324 12 8 0 -1.074528 2.675749 -0.316458 13 6 0 1.820172 1.175390 0.197519 14 6 0 1.216031 0.731069 1.336062 15 6 0 1.214943 -0.732455 1.336014 16 6 0 1.818412 -1.177603 0.197431 17 1 0 1.942939 2.187905 -0.141744 18 1 0 0.760336 1.321616 2.111306 19 1 0 0.758383 -1.322376 2.111226 20 1 0 1.939747 -2.190287 -0.141847 21 6 0 2.473476 -0.001566 -0.505654 22 1 0 2.420167 -0.001473 -1.601624 23 1 0 3.560970 -0.002402 -0.259858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092901 0.000000 3 C 1.334018 2.136549 0.000000 4 H 2.136550 2.526511 1.092901 0.000000 5 C 2.480489 3.494770 1.498790 2.194297 0.000000 6 C 2.866433 3.955904 2.534158 3.500083 1.492289 7 H 3.951529 5.041401 3.499095 4.362511 2.189902 8 C 2.534152 3.500071 2.866447 3.955917 2.483182 9 H 3.499092 4.362502 3.951544 5.041417 3.492203 10 C 1.498795 2.194297 2.480500 3.494780 2.928352 11 O 3.571250 4.498483 2.369935 2.592116 1.211808 12 O 2.369930 2.592099 3.571253 4.498482 4.139534 13 C 3.837363 4.573395 4.226643 5.182782 3.920886 14 C 3.271308 3.899071 3.557246 4.347494 3.542064 15 C 3.557037 4.347295 3.271135 3.898936 2.873902 16 C 4.226358 5.182517 3.837106 4.573187 2.912209 17 H 4.253570 4.864028 4.892206 5.892433 4.716228 18 H 3.196051 3.527010 3.707025 4.372662 4.094427 19 H 3.706695 4.372350 3.195717 3.526708 3.003283 20 H 4.891830 5.892085 4.253193 4.863698 3.069005 21 C 4.616691 5.537161 4.616711 5.537192 3.809907 22 H 4.940883 5.918893 4.940929 5.918965 3.976829 23 H 5.628514 6.496274 5.628495 6.496243 4.825819 6 7 8 9 10 6 C 0.000000 7 H 1.093276 0.000000 8 C 1.345210 2.143481 0.000000 9 H 2.143484 2.526941 1.093272 0.000000 10 C 2.483165 3.492184 1.492273 2.189890 0.000000 11 O 2.374704 2.604967 3.582788 4.506164 4.139532 12 O 3.582780 4.506158 2.374698 2.604969 1.211808 13 C 3.013981 3.490758 2.432852 2.497814 2.912468 14 C 3.172041 3.868651 2.844840 3.356758 2.874039 15 C 2.844651 3.356666 3.171877 3.868468 3.541839 16 C 2.432494 2.497559 3.013679 3.490450 3.920570 17 H 3.678540 4.147560 2.764418 2.477573 3.069430 18 H 3.941903 4.772651 3.461490 4.012057 3.003569 19 H 3.461216 4.011883 3.941673 4.772424 4.094128 20 H 2.763926 2.477125 3.678154 4.147184 4.715842 21 C 2.768093 2.758846 2.768095 2.758785 3.809856 22 H 2.670428 2.359895 2.670372 2.359729 3.976708 23 H 3.858791 3.733550 3.858852 3.733601 4.825867 11 12 13 14 15 11 O 0.000000 12 O 5.350196 0.000000 13 C 4.846081 3.300687 0.000000 14 C 4.426098 3.429178 1.363338 0.000000 15 C 3.429140 4.425855 2.302683 1.463524 0.000000 16 C 3.300532 4.845771 2.352994 2.302688 1.363342 17 H 5.727025 3.061637 1.074875 2.198789 3.352946 18 H 5.024069 3.330831 2.192536 1.075828 2.242087 19 H 3.330658 5.023765 3.320920 2.242087 1.075828 20 H 3.061285 5.726661 3.384856 3.352954 2.198792 21 C 4.448921 4.448836 1.518712 2.347305 2.347306 22 H 4.586256 4.586072 2.232021 3.258306 3.258315 23 H 5.353762 5.353833 2.150991 2.929791 2.929782 16 17 18 19 20 16 C 0.000000 17 H 3.384847 0.000000 18 H 3.320924 2.687980 0.000000 19 H 2.192540 4.336025 2.643993 0.000000 20 H 1.074877 4.378193 4.336032 2.687978 0.000000 21 C 1.518716 2.282035 3.396195 3.396195 2.282043 22 H 2.232037 2.674392 4.276851 4.276864 2.674446 23 H 2.150981 2.725696 3.901152 3.901136 2.725643 21 22 23 21 C 0.000000 22 H 1.097266 0.000000 23 H 1.114926 1.761184 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0503442 1.0090783 0.6694895 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1014935706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000153 0.000000 0.000107 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.281198347462E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=9.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=1.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.58D-07 Max=6.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.24D-07 Max=9.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.68D-08 Max=5.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.04D-09 Max=5.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761712 0.000030138 0.001476043 2 1 0.000132730 0.000002649 0.000335516 3 6 -0.000761252 -0.000028451 0.001475517 4 1 0.000132857 -0.000002824 0.000335485 5 6 -0.004130025 0.000250962 -0.002449553 6 6 -0.011849991 0.000626917 -0.010666804 7 1 -0.000451352 -0.000047802 -0.000304412 8 6 -0.011843720 -0.000610888 -0.010660243 9 1 -0.000451039 0.000048518 -0.000304149 10 6 -0.004129556 -0.000244511 -0.002445912 11 8 0.001142046 0.000252952 0.001043498 12 8 0.001141139 -0.000253121 0.001042985 13 6 0.011955591 0.001124591 0.008045920 14 6 0.001264669 0.000915184 0.000675920 15 6 0.001267358 -0.000917157 0.000678985 16 6 0.011965990 -0.001143377 0.008054375 17 1 0.001252822 0.000069589 0.000706905 18 1 -0.000308039 -0.000042075 -0.000120261 19 1 -0.000307667 0.000042615 -0.000119955 20 1 0.001253084 -0.000071463 0.000707188 21 6 0.003856408 -0.000002976 0.003067602 22 1 -0.000867062 0.000000149 0.000373916 23 1 0.000496718 0.000000380 -0.000948568 ------------------------------------------------------------------- Cartesian Forces: Max 0.011965990 RMS 0.003847043 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 = 0.000001119 at pt 34 Maximum DWI gradient std dev = 0.004090598 at pt 71 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 = 0.29935 NET REACTION COORDINATE UP TO THIS POINT = 2.09513 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965883 0.668288 0.576618 2 1 0 -2.641013 1.265062 1.195101 3 6 0 -1.966736 -0.665794 0.576668 4 1 0 -2.642628 -1.261660 1.195195 5 6 0 -1.044142 -1.463172 -0.294862 6 6 0 -0.144683 -0.671593 -1.185421 7 1 0 0.438851 -1.264796 -1.894283 8 6 0 -0.143838 0.671662 -1.185480 9 1 0 0.440483 1.264076 -1.894348 10 6 0 -1.042263 1.464435 -0.294959 11 8 0 -1.076816 -2.674180 -0.315162 12 8 0 -1.073374 2.675483 -0.315296 13 6 0 1.836495 1.176746 0.208507 14 6 0 1.217910 0.732242 1.337086 15 6 0 1.216827 -0.733631 1.337043 16 6 0 1.834748 -1.178984 0.208430 17 1 0 1.963950 2.188849 -0.129693 18 1 0 0.755479 1.321095 2.109533 19 1 0 0.753533 -1.321846 2.109458 20 1 0 1.960764 -2.191262 -0.129791 21 6 0 2.479150 -0.001571 -0.501225 22 1 0 2.406311 -0.001470 -1.596371 23 1 0 3.570522 -0.002397 -0.274955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092914 0.000000 3 C 1.334083 2.136660 0.000000 4 H 2.136661 2.526722 1.092914 0.000000 5 C 2.480365 3.494746 1.498851 2.194546 0.000000 6 C 2.866501 3.955905 2.534732 3.500748 1.492890 7 H 3.952835 5.042820 3.500178 4.363530 2.190153 8 C 2.534728 3.500739 2.866515 3.955919 2.482190 9 H 3.500176 4.363521 3.952850 5.042835 3.492900 10 C 1.498855 2.194546 2.480374 3.494755 2.927608 11 O 3.571807 4.499470 2.370850 2.593869 1.211618 12 O 2.370846 2.593854 3.571810 4.499470 4.138809 13 C 3.853843 4.585765 4.242058 5.194411 3.939621 14 C 3.273979 3.898121 3.560156 4.347359 3.549645 15 C 3.559953 4.347166 3.273812 3.897990 2.882243 16 C 4.241788 5.194162 3.853601 4.585567 2.936337 17 H 4.272536 4.879974 4.908994 5.906089 4.734254 18 H 3.190892 3.517881 3.702412 4.365062 4.095350 19 H 3.702088 4.364755 3.190566 3.517585 3.005389 20 H 4.908625 5.905749 4.272165 4.879648 3.096260 21 C 4.622637 5.540574 4.622656 5.540602 3.820007 22 H 4.928137 5.905243 4.928180 5.905310 3.966878 23 H 5.641522 6.507740 5.641505 6.507711 4.840391 6 7 8 9 10 6 C 0.000000 7 H 1.093109 0.000000 8 C 1.343255 2.142848 0.000000 9 H 2.142851 2.528872 1.093106 0.000000 10 C 2.482174 3.492884 1.492878 2.190143 0.000000 11 O 2.374148 2.603311 3.580860 4.506205 4.138808 12 O 3.580851 4.506198 2.374142 2.603313 1.211618 13 C 3.047040 3.512301 2.473869 2.525564 2.936578 14 C 3.192249 3.877736 2.867293 3.365919 2.882371 15 C 2.867121 3.365836 3.192081 3.877555 3.549424 16 C 2.473543 2.525330 3.046749 3.512007 3.939322 17 H 3.707158 4.167417 2.803446 2.508020 3.096677 18 H 3.954468 4.776779 3.476728 4.016657 3.005662 19 H 3.476471 4.016493 3.954234 4.776553 4.095054 20 H 2.802973 2.507587 3.706773 4.167047 4.733875 21 C 2.793126 2.774737 2.793119 2.774674 3.819957 22 H 2.669365 2.357041 2.669307 2.356878 3.966764 23 H 3.883236 3.744761 3.883282 3.744801 4.840432 11 12 13 14 15 11 O 0.000000 12 O 5.349664 0.000000 13 C 4.857081 3.314803 0.000000 14 C 4.427121 3.428781 1.361588 0.000000 15 C 3.428747 4.426884 2.303719 1.465874 0.000000 16 C 3.314658 4.856787 2.355730 2.303723 1.361592 17 H 5.738441 3.081655 1.074698 2.197662 3.354161 18 H 5.019827 3.325487 2.191650 1.075761 2.243096 19 H 3.325321 5.019528 3.321052 2.243097 1.075762 20 H 3.081309 5.738084 3.387236 3.354167 2.197665 21 C 4.452230 4.452147 1.518274 2.347040 2.347041 22 H 4.573515 4.573340 2.229454 3.248969 3.248976 23 H 5.360763 5.360824 2.151967 2.945022 2.945016 16 17 18 19 20 16 C 0.000000 17 H 3.387228 0.000000 18 H 3.321055 2.688406 0.000000 19 H 2.191653 4.336345 2.642942 0.000000 20 H 1.074700 4.380112 4.336350 2.688406 0.000000 21 C 1.518278 2.280659 3.396548 3.396550 2.280665 22 H 2.229468 2.672887 4.267100 4.267110 2.672930 23 H 2.151959 2.720980 3.919423 3.919413 2.720941 21 22 23 21 C 0.000000 22 H 1.097565 0.000000 23 H 1.114581 1.761116 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0482686 1.0020921 0.6671967 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5695204382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000170 0.000000 0.000113 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.253794827804E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=9.37D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=5.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.16D-07 Max=9.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.39D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=4.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734149 0.000025382 0.001341338 2 1 0.000162293 0.000005008 0.000344395 3 6 -0.000733845 -0.000023726 0.001340623 4 1 0.000162381 -0.000005214 0.000344330 5 6 -0.004055931 0.000257631 -0.002541257 6 6 -0.010734160 0.000432480 -0.009639825 7 1 -0.000530342 -0.000037626 -0.000397753 8 6 -0.010729615 -0.000418193 -0.009634706 9 1 -0.000530079 0.000038405 -0.000397487 10 6 -0.004055473 -0.000251433 -0.002538075 11 8 0.001000066 0.000292377 0.001091077 12 8 0.000999124 -0.000292395 0.001090709 13 6 0.010674039 0.000759793 0.007134028 14 6 0.001324949 0.000626486 0.000786588 15 6 0.001327957 -0.000628459 0.000789412 16 6 0.010682730 -0.000776377 0.007140935 17 1 0.001204069 0.000052483 0.000700850 18 1 -0.000247414 -0.000029746 -0.000106651 19 1 -0.000246988 0.000030175 -0.000106330 20 1 0.001204483 -0.000054300 0.000701207 21 6 0.004132904 -0.000003144 0.003016794 22 1 -0.000746005 0.000000135 0.000385464 23 1 0.000469009 0.000000257 -0.000845666 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734160 RMS 0.003491843 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 = 0.000000480 at pt 34 Maximum DWI gradient std dev = 0.003678884 at pt 71 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 = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 2.39450 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967019 0.668316 0.578619 2 1 0 -2.637826 1.265222 1.201678 3 6 0 -1.967872 -0.665819 0.578668 4 1 0 -2.639439 -1.261824 1.201770 5 6 0 -1.050445 -1.462748 -0.298867 6 6 0 -0.160880 -0.670813 -1.199955 7 1 0 0.428658 -1.265551 -1.902315 8 6 0 -0.160029 0.670905 -1.200007 9 1 0 0.430295 1.264846 -1.902376 10 6 0 -1.048566 1.464020 -0.298959 11 8 0 -1.075729 -2.673842 -0.313857 12 8 0 -1.072289 2.675145 -0.313992 13 6 0 1.852481 1.177741 0.219186 14 6 0 1.220060 0.733132 1.338359 15 6 0 1.218981 -0.734524 1.338320 16 6 0 1.850746 -1.180004 0.219119 17 1 0 1.985817 2.189653 -0.116838 18 1 0 0.751227 1.320716 2.107832 19 1 0 0.749289 -1.321460 2.107763 20 1 0 1.982640 -2.192098 -0.116929 21 6 0 2.485703 -0.001576 -0.496459 22 1 0 2.393390 -0.001468 -1.590476 23 1 0 3.580438 -0.002394 -0.289476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092923 0.000000 3 C 1.334135 2.136796 0.000000 4 H 2.136798 2.527046 1.092923 0.000000 5 C 2.480226 3.494743 1.498944 2.194808 0.000000 6 C 2.866833 3.956177 2.535497 3.501547 1.493468 7 H 3.954004 5.044097 3.501187 4.364468 2.190361 8 C 2.535494 3.501540 2.866846 3.956191 2.481404 9 H 3.501186 4.364461 3.954017 5.044111 3.493365 10 C 1.498948 2.194808 2.480235 3.494751 2.926768 11 O 3.572244 4.500358 2.371640 2.595402 1.211451 12 O 2.371637 2.595389 3.572247 4.500357 4.137978 13 C 3.870050 4.597369 4.257116 5.205218 3.958224 14 C 3.277023 3.896804 3.563299 4.346750 3.557751 15 C 3.563103 4.346564 3.276862 3.896678 2.891537 16 C 4.256860 5.204982 3.869820 4.597180 2.960602 17 H 4.292207 4.896033 4.926368 5.919832 4.753110 18 H 3.186375 3.508544 3.698400 4.357417 4.097059 19 H 3.698084 4.357116 3.186058 3.508256 3.008467 20 H 4.926009 5.919501 4.291844 4.895712 3.124845 21 C 4.629393 5.544276 4.629411 5.544303 3.831241 22 H 4.915969 5.891839 4.916010 5.891901 3.957726 23 H 5.654885 6.518988 5.654869 6.518961 4.855697 6 7 8 9 10 6 C 0.000000 7 H 1.092967 0.000000 8 C 1.341718 2.142347 0.000000 9 H 2.142349 2.530397 1.092965 0.000000 10 C 2.481389 3.493350 1.493458 2.190353 0.000000 11 O 2.373656 2.601858 3.579259 4.506081 4.137978 12 O 3.579251 4.506073 2.373651 2.601859 1.211451 13 C 3.079730 3.535210 2.514197 2.555626 2.960827 14 C 3.212647 3.888833 2.889952 3.377694 2.891655 15 C 2.889796 3.377620 3.212477 3.888653 3.557534 16 C 2.513899 2.555413 3.079448 3.534928 3.957938 17 H 3.736806 4.189404 2.843327 2.542256 3.125251 18 H 3.967314 4.782688 3.492054 4.023417 3.008726 19 H 3.491812 4.023265 3.967079 4.782463 4.096766 20 H 2.842874 2.541841 3.736425 4.189041 4.752740 21 C 2.819076 2.793832 2.819062 2.793766 3.831192 22 H 2.669237 2.356973 2.669176 2.356814 3.957616 23 H 3.908096 3.759059 3.908131 3.759088 4.855732 11 12 13 14 15 11 O 0.000000 12 O 5.348988 0.000000 13 C 4.867570 3.328780 0.000000 14 C 4.428085 3.428782 1.360215 0.000000 15 C 3.428752 4.427855 2.304461 1.467656 0.000000 16 C 3.328645 4.867291 2.357746 2.304464 1.360218 17 H 5.750258 3.102674 1.074549 2.196688 3.355046 18 H 5.015859 3.320380 2.190932 1.075707 2.243870 19 H 3.320222 5.015566 3.321109 2.243870 1.075707 20 H 3.102335 5.749912 3.389061 3.355050 2.196690 21 C 4.456249 4.456168 1.517863 2.346957 2.346959 22 H 4.561373 4.561206 2.226655 3.239509 3.239514 23 H 5.368158 5.368211 2.153438 2.960107 2.960104 16 17 18 19 20 16 C 0.000000 17 H 3.389056 0.000000 18 H 3.321111 2.688572 0.000000 19 H 2.190935 4.336561 2.642177 0.000000 20 H 1.074551 4.381752 4.336565 2.688572 0.000000 21 C 1.517865 2.279360 3.396939 3.396940 2.279365 22 H 2.226666 2.671841 4.257035 4.257043 2.671875 23 H 2.153431 2.716190 3.937275 3.937270 2.716162 21 22 23 21 C 0.000000 22 H 1.097904 0.000000 23 H 1.114131 1.761159 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0462407 0.9949274 0.6648519 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0281558710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000185 0.000000 0.000119 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228910032444E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=9.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.50D-05 Max=1.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.12D-07 Max=9.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.17D-08 Max=4.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.31D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690209 0.000020166 0.001178758 2 1 0.000180590 0.000005697 0.000337478 3 6 -0.000690068 -0.000018585 0.001177905 4 1 0.000180638 -0.000005922 0.000337383 5 6 -0.003866673 0.000252245 -0.002509510 6 6 -0.009668099 0.000299606 -0.008630029 7 1 -0.000571495 -0.000029371 -0.000451710 8 6 -0.009664928 -0.000286910 -0.008626164 9 1 -0.000571294 0.000030173 -0.000451476 10 6 -0.003866294 -0.000246445 -0.002506824 11 8 0.000832499 0.000334315 0.001085566 12 8 0.000831550 -0.000334198 0.001085353 13 6 0.009448563 0.000494032 0.006284072 14 6 0.001375998 0.000429653 0.000834100 15 6 0.001379072 -0.000431641 0.000836658 16 6 0.009455753 -0.000508541 0.006289667 17 1 0.001117364 0.000036036 0.000666698 18 1 -0.000192401 -0.000020538 -0.000092887 19 1 -0.000191947 0.000020868 -0.000092563 20 1 0.001117853 -0.000037722 0.000667085 21 6 0.004236666 -0.000003184 0.002918951 22 1 -0.000616864 0.000000113 0.000386012 23 1 0.000433728 0.000000154 -0.000724524 ------------------------------------------------------------------- Cartesian Forces: Max 0.009668099 RMS 0.003145261 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 = 0.000000110 at pt 33 Maximum DWI gradient std dev = 0.003497791 at pt 71 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 = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 2.69388 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968193 0.668335 0.580544 2 1 0 -2.634067 1.265421 1.208714 3 6 0 -1.969046 -0.665835 0.580592 4 1 0 -2.635679 -1.262027 1.208803 5 6 0 -1.057034 -1.462285 -0.303173 6 6 0 -0.177038 -0.670186 -1.214361 7 1 0 0.416688 -1.266142 -1.911962 8 6 0 -0.176183 0.670298 -1.214406 9 1 0 0.418328 1.265454 -1.912019 10 6 0 -1.055154 1.463567 -0.303261 11 8 0 -1.074753 -2.673420 -0.312447 12 8 0 -1.071314 2.674724 -0.312582 13 6 0 1.868146 1.178455 0.229587 14 6 0 1.222519 0.733815 1.339835 15 6 0 1.221445 -0.735211 1.339800 16 6 0 1.866424 -1.180742 0.229529 17 1 0 2.008069 2.190311 -0.103505 18 1 0 0.747594 1.320450 2.106223 19 1 0 0.745665 -1.321188 2.106162 20 1 0 2.004902 -2.192790 -0.103588 21 6 0 2.493047 -0.001581 -0.491360 22 1 0 2.381701 -0.001466 -1.583968 23 1 0 3.590617 -0.002393 -0.303028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092930 0.000000 3 C 1.334171 2.136947 0.000000 4 H 2.136948 2.527449 1.092930 0.000000 5 C 2.480063 3.494741 1.499046 2.195063 0.000000 6 C 2.867326 3.956621 2.536368 3.502416 1.494013 7 H 3.955053 5.045248 3.502130 4.365334 2.190554 8 C 2.536366 3.502410 2.867338 3.956634 2.480757 9 H 3.502129 4.365328 3.955065 5.045261 3.493656 10 C 1.499049 2.195062 2.480070 3.494748 2.925852 11 O 3.572534 4.501096 2.372272 2.596676 1.211300 12 O 2.372270 2.596666 3.572536 4.501096 4.137044 13 C 3.885987 4.608273 4.271844 5.215292 3.976684 14 C 3.280465 3.895260 3.566729 4.345831 3.566327 15 C 3.566539 4.345651 3.280311 3.895139 2.901632 16 C 4.271602 5.215067 3.885769 4.608093 2.984902 17 H 4.312191 4.911900 4.943986 5.933396 4.772440 18 H 3.182522 3.499168 3.694998 4.349838 4.099450 19 H 3.694690 4.349546 3.182217 3.498892 3.012395 20 H 4.943638 5.933075 4.311838 4.911587 3.154191 21 C 4.636856 5.548229 4.636873 5.548254 3.843455 22 H 4.904623 5.878946 4.904661 5.879005 3.949598 23 H 5.668417 6.529885 5.668403 6.529861 4.871544 6 7 8 9 10 6 C 0.000000 7 H 1.092850 0.000000 8 C 1.340484 2.141934 0.000000 9 H 2.141936 2.531596 1.092848 0.000000 10 C 2.480744 3.493643 1.494005 2.190548 0.000000 11 O 2.373244 2.600630 3.577906 4.505846 4.137044 12 O 3.577898 4.505839 2.373240 2.600629 1.211300 13 C 3.112111 3.559356 2.553943 2.587666 2.985113 14 C 3.233248 3.901714 2.912825 3.391743 2.901740 15 C 2.912683 3.391678 3.233078 3.901536 3.566115 16 C 2.553668 2.587472 3.111839 3.559084 3.976411 17 H 3.767113 4.213084 2.883661 2.579411 3.154583 18 H 3.980434 4.790174 3.507513 4.032086 3.012639 19 H 3.507286 4.031944 3.980200 4.789952 4.099162 20 H 2.883228 2.579015 3.766739 4.212729 4.772080 21 C 2.845895 2.815758 2.845876 2.815690 3.843406 22 H 2.670383 2.359717 2.670321 2.359563 3.949494 23 H 3.933409 3.776183 3.933435 3.776203 4.871573 11 12 13 14 15 11 O 0.000000 12 O 5.348145 0.000000 13 C 4.877643 3.342633 0.000000 14 C 4.429079 3.429180 1.359114 0.000000 15 C 3.429155 4.428856 2.304976 1.469026 0.000000 16 C 3.342506 4.877376 2.359197 2.304977 1.359116 17 H 5.762233 3.124255 1.074421 2.195837 3.355679 18 H 5.012177 3.315585 2.190335 1.075661 2.244478 19 H 3.315437 5.011890 3.321101 2.244478 1.075661 20 H 3.123924 5.761898 3.390427 3.355683 2.195839 21 C 4.460934 4.460856 1.517482 2.346983 2.346984 22 H 4.550075 4.549915 2.223720 3.230010 3.230015 23 H 5.375886 5.375932 2.155223 2.974709 2.974707 16 17 18 19 20 16 C 0.000000 17 H 3.390423 0.000000 18 H 3.321103 2.688560 0.000000 19 H 2.190337 4.336694 2.641639 0.000000 20 H 1.074423 4.383102 4.336697 2.688560 0.000000 21 C 1.517484 2.278163 3.397325 3.397327 2.278168 22 H 2.223729 2.671190 4.246797 4.246803 2.671218 23 H 2.155218 2.711497 3.954389 3.954386 2.711477 21 22 23 21 C 0.000000 22 H 1.098266 0.000000 23 H 1.113611 1.761331 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0442709 0.9876189 0.6624568 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4804332900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000196 0.000000 0.000124 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206491793926E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.09D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=9.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.52D-07 Max=5.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.12D-07 Max=8.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.00D-08 Max=3.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.78D-09 Max=3.11D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637604 0.000015150 0.001009275 2 1 0.000186708 0.000005192 0.000317046 3 6 -0.000637619 -0.000013684 0.001008342 4 1 0.000186718 -0.000005421 0.000316926 5 6 -0.003597899 0.000237682 -0.002385197 6 6 -0.008675399 0.000207110 -0.007675028 7 1 -0.000586139 -0.000022837 -0.000476708 8 6 -0.008673275 -0.000195827 -0.007672200 9 1 -0.000586001 0.000023635 -0.000476524 10 6 -0.003597621 -0.000232372 -0.002383004 11 8 0.000654900 0.000369591 0.001035365 12 8 0.000653969 -0.000369352 0.001035293 13 6 0.008311677 0.000313379 0.005505495 14 6 0.001415129 0.000296777 0.000841521 15 6 0.001418094 -0.000298785 0.000843810 16 6 0.008317595 -0.000325992 0.005510012 17 1 0.001010292 0.000022332 0.000614891 18 1 -0.000144123 -0.000014188 -0.000079299 19 1 -0.000143667 0.000014430 -0.000078982 20 1 0.001010799 -0.000023849 0.000615274 21 6 0.004207760 -0.000003130 0.002794840 22 1 -0.000490619 0.000000084 0.000377103 23 1 0.000396324 0.000000076 -0.000598251 ------------------------------------------------------------------- Cartesian Forces: Max 0.008675399 RMS 0.002816260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 21 Maximum DWI gradient std dev = 0.003434206 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 = 0.29939 NET REACTION COORDINATE UP TO THIS POINT = 2.99327 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969396 0.668345 0.582366 2 1 0 -2.629888 1.265644 1.215999 3 6 0 -1.970249 -0.665843 0.582412 4 1 0 -2.631501 -1.262255 1.216086 5 6 0 -1.063813 -1.461796 -0.307677 6 6 0 -0.193211 -0.669672 -1.228647 7 1 0 0.403130 -1.266601 -1.923028 8 6 0 -0.192352 0.669805 -1.228688 9 1 0 0.404773 1.265932 -1.923082 10 6 0 -1.061933 1.463087 -0.307761 11 8 0 -1.073922 -2.672910 -0.310973 12 8 0 -1.070485 2.674214 -0.311108 13 6 0 1.883511 1.178961 0.239733 14 6 0 1.225324 0.734347 1.341486 15 6 0 1.224256 -0.735747 1.341455 16 6 0 1.881799 -1.181271 0.239683 17 1 0 2.030346 2.190834 -0.089958 18 1 0 0.744588 1.320268 2.104733 19 1 0 0.742670 -1.321000 2.104678 20 1 0 2.027190 -2.193346 -0.090032 21 6 0 2.501109 -0.001587 -0.485923 22 1 0 2.371464 -0.001464 -1.576887 23 1 0 3.601005 -0.002393 -0.315298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092935 0.000000 3 C 1.334189 2.137101 0.000000 4 H 2.137101 2.527899 1.092935 0.000000 5 C 2.479871 3.494726 1.499141 2.195295 0.000000 6 C 2.867908 3.957164 2.537285 3.503304 1.494522 7 H 3.955995 5.046282 3.503008 4.366125 2.190749 8 C 2.537283 3.503299 2.867918 3.957174 2.480207 9 H 3.503007 4.366120 3.956006 5.046293 3.493819 10 C 1.499143 2.195294 2.479877 3.494731 2.924883 11 O 3.572663 4.501653 2.372732 2.597674 1.211161 12 O 2.372730 2.597666 3.572665 4.501653 4.136016 13 C 3.901669 4.618592 4.286280 5.224763 3.994994 14 C 3.284334 3.893672 3.570491 4.344795 3.575322 15 C 3.570309 4.344621 3.284189 3.893558 2.912395 16 C 4.286049 5.224549 3.901461 4.618420 3.009141 17 H 4.332196 4.927401 4.961597 5.946629 4.791964 18 H 3.179357 3.489975 3.692213 4.342476 4.102428 19 H 3.691915 4.342192 3.179065 3.489711 3.017062 20 H 4.961259 5.946318 4.331854 4.927096 3.183839 21 C 4.644940 5.552436 4.644955 5.552459 3.856507 22 H 4.894291 5.866797 4.894327 5.866852 3.942663 23 H 5.681994 6.540399 5.681982 6.540377 4.887785 6 7 8 9 10 6 C 0.000000 7 H 1.092754 0.000000 8 C 1.339477 2.141583 0.000000 9 H 2.141585 2.532534 1.092753 0.000000 10 C 2.480196 3.493808 1.494514 2.190744 0.000000 11 O 2.372919 2.599636 3.576746 4.505543 4.136016 12 O 3.576739 4.505536 2.372915 2.599635 1.211161 13 C 3.144258 3.584668 2.593205 2.621451 3.009338 14 C 3.254089 3.916229 2.935944 3.407828 2.912494 15 C 2.935814 3.407772 3.253920 3.916054 3.575115 16 C 2.592951 2.621272 3.143995 3.584406 3.994732 17 H 3.797804 4.238141 2.924145 2.618832 3.184217 18 H 3.993839 4.799099 3.523160 4.042490 3.017291 19 H 3.522948 4.042359 3.993608 4.798880 4.102146 20 H 2.923731 2.618454 3.797438 4.237796 4.791616 21 C 2.873558 2.840255 2.873535 2.840186 3.856459 22 H 2.673075 2.365318 2.673013 2.365168 3.942563 23 H 3.959235 3.795975 3.959254 3.795987 4.887809 11 12 13 14 15 11 O 0.000000 12 O 5.347125 0.000000 13 C 4.887393 3.356382 0.000000 14 C 4.430187 3.429998 1.358216 0.000000 15 C 3.429978 4.429970 2.305324 1.470095 0.000000 16 C 3.356263 4.887138 2.360233 2.305325 1.358218 17 H 5.774196 3.146063 1.074310 2.195096 3.356129 18 H 5.008801 3.311185 2.189826 1.075619 2.244966 19 H 3.311049 5.008522 3.321046 2.244966 1.075619 20 H 3.145742 5.773872 3.391437 3.356132 2.195097 21 C 4.466254 4.466179 1.517135 2.347051 2.347052 22 H 4.539808 4.539654 2.220723 3.220552 3.220556 23 H 5.383923 5.383963 2.157184 2.988575 2.988574 16 17 18 19 20 16 C 0.000000 17 H 3.391434 0.000000 18 H 3.321048 2.688443 0.000000 19 H 2.189828 4.336764 2.641269 0.000000 20 H 1.074312 4.384181 4.336766 2.688444 0.000000 21 C 1.517137 2.277085 3.397670 3.397672 2.277089 22 H 2.220731 2.670860 4.236511 4.236516 2.670882 23 H 2.157180 2.707027 3.970529 3.970528 2.707012 21 22 23 21 C 0.000000 22 H 1.098641 0.000000 23 H 1.113052 1.761641 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0423616 0.9801905 0.6600098 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9279801549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000202 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.186426589318E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.07D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=9.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.55D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-07 Max=8.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.87D-08 Max=3.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582319 0.000010782 0.000846512 2 1 0.000181848 0.000004060 0.000286823 3 6 -0.000582454 -0.000009451 0.000845574 4 1 0.000181828 -0.000004284 0.000286694 5 6 -0.003280398 0.000217283 -0.002199049 6 6 -0.007762211 0.000141426 -0.006790596 7 1 -0.000583203 -0.000017708 -0.000481570 8 6 -0.007760847 -0.000131392 -0.006788602 9 1 -0.000583118 0.000018486 -0.000481437 10 6 -0.003280221 -0.000212511 -0.002197315 11 8 0.000480263 0.000392415 0.000950385 12 8 0.000479377 -0.000392071 0.000950439 13 6 0.007274179 0.000197150 0.004800095 14 6 0.001440100 0.000206983 0.000825768 15 6 0.001442839 -0.000209008 0.000827783 16 6 0.007279043 -0.000208064 0.004803750 17 1 0.000895682 0.000011999 0.000553898 18 1 -0.000102624 -0.000010106 -0.000066087 19 1 -0.000102190 0.000010276 -0.000065785 20 1 0.000896174 -0.000013332 0.000554260 21 6 0.004082373 -0.000003005 0.002654337 22 1 -0.000374128 0.000000053 0.000360449 23 1 0.000360004 0.000000018 -0.000476324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007762211 RMS 0.002508964 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 = 0.000000225 at pt 68 Maximum DWI gradient std dev = 0.003416965 at pt 71 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 3.29267 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970624 0.668347 0.584067 2 1 0 -2.625467 1.265877 1.223328 3 6 0 -1.971478 -0.665842 0.584111 4 1 0 -2.627081 -1.262494 1.223411 5 6 0 -1.070698 -1.461289 -0.312283 6 6 0 -0.209442 -0.669245 -1.242826 7 1 0 0.388099 -1.266955 -1.935378 8 6 0 -0.208582 0.669399 -1.242863 9 1 0 0.389743 1.266306 -1.935430 10 6 0 -1.068817 1.462591 -0.312364 11 8 0 -1.073269 -2.672315 -0.309480 12 8 0 -1.069833 2.673619 -0.309615 13 6 0 1.898591 1.179323 0.249640 14 6 0 1.228509 0.734769 1.343300 15 6 0 1.227447 -0.736173 1.343274 16 6 0 1.896889 -1.181656 0.249597 17 1 0 2.052381 2.191242 -0.076402 18 1 0 0.742224 1.320140 2.103391 19 1 0 0.740317 -1.320869 2.103344 20 1 0 2.049237 -2.193786 -0.076468 21 6 0 2.509824 -0.001593 -0.480141 22 1 0 2.362833 -0.001463 -1.569286 23 1 0 3.611578 -0.002394 -0.326059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092938 0.000000 3 C 1.334189 2.137250 0.000000 4 H 2.137251 2.528372 1.092938 0.000000 5 C 2.479650 3.494688 1.499221 2.195496 0.000000 6 C 2.868528 3.957750 2.538204 3.504175 1.494993 7 H 3.956839 5.047201 3.503821 4.366838 2.190956 8 C 2.538202 3.504171 2.868537 3.957759 2.479729 9 H 3.503820 4.366834 3.956848 5.047210 3.493890 10 C 1.499223 2.195496 2.479655 3.494693 2.923881 11 O 3.572632 4.502019 2.373019 2.598399 1.211032 12 O 2.373017 2.598393 3.572633 4.502019 4.134909 13 C 3.917112 4.628461 4.300458 5.233776 4.013137 14 C 3.288663 3.892249 3.574632 4.343847 3.584687 15 C 3.574456 4.343678 3.288525 3.892142 2.923719 16 C 4.300237 5.233571 3.916915 4.628298 3.033228 17 H 4.352012 4.942455 4.979020 5.959461 4.811470 18 H 3.176905 3.481206 3.690056 4.335502 4.105913 19 H 3.689767 4.335226 3.176627 3.480956 3.022374 20 H 4.978695 5.959160 4.351681 4.942159 3.213433 21 C 4.653577 5.556932 4.653592 5.556955 3.870274 22 H 4.885124 5.855594 4.885158 5.855647 3.937040 23 H 5.695543 6.550560 5.695532 6.550540 4.904312 6 7 8 9 10 6 C 0.000000 7 H 1.092676 0.000000 8 C 1.338645 2.141279 0.000000 9 H 2.141280 2.533262 1.092675 0.000000 10 C 2.479720 3.493881 1.494987 2.190952 0.000000 11 O 2.372682 2.598880 3.575744 4.505203 4.134910 12 O 3.575737 4.505197 2.372678 2.598878 1.211031 13 C 3.176234 3.611117 2.632064 2.656824 3.033414 14 C 3.275211 3.932292 2.959349 3.425804 2.923809 15 C 2.959230 3.425754 3.275045 3.932120 3.584485 16 C 2.631828 2.656659 3.175980 3.610865 4.012886 17 H 3.828678 4.264358 2.964555 2.660048 3.213797 18 H 4.007554 4.809379 3.539055 4.054530 3.022587 19 H 3.538857 4.054410 4.007328 4.809165 4.105637 20 H 2.964161 2.659688 3.828323 4.264023 4.811133 21 C 2.902043 2.867154 2.902018 2.867085 3.870227 22 H 2.677520 2.373830 2.677458 2.373685 3.936945 23 H 3.985643 3.818356 3.985656 3.818363 4.904332 11 12 13 14 15 11 O 0.000000 12 O 5.345935 0.000000 13 C 4.896906 3.370048 0.000000 14 C 4.431488 3.431274 1.357472 0.000000 15 C 3.431259 4.431278 2.305558 1.470943 0.000000 16 C 3.369936 4.896662 2.360980 2.305559 1.357474 17 H 5.786035 3.167854 1.074213 2.194455 3.356450 18 H 5.005763 3.307272 2.189386 1.075580 2.245361 19 H 3.307147 5.005491 3.320961 2.245361 1.075580 20 H 3.167543 5.785723 3.392183 3.356452 2.194457 21 C 4.472185 4.472112 1.516823 2.347112 2.347113 22 H 4.530713 4.530566 2.217717 3.211213 3.211216 23 H 5.392267 5.392302 2.159215 3.001531 3.001531 16 17 18 19 20 16 C 0.000000 17 H 3.392181 0.000000 18 H 3.320962 2.688277 0.000000 19 H 2.189387 4.336788 2.641010 0.000000 20 H 1.074214 4.385029 4.336790 2.688278 0.000000 21 C 1.516824 2.276134 3.397945 3.397946 2.276137 22 H 2.217724 2.670774 4.226295 4.226300 2.670793 23 H 2.159213 2.702862 3.985539 3.985539 2.702851 21 22 23 21 C 0.000000 22 H 1.099020 0.000000 23 H 1.112476 1.762095 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0405103 0.9726587 0.6575079 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.3715086985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000204 0.000000 0.000125 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168565445541E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.05D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=9.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=1.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.56D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-07 Max=8.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.76D-08 Max=3.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528350 0.000007243 0.000698117 2 1 0.000168557 0.000002780 0.000251073 3 6 -0.000528586 -0.000006060 0.000697223 4 1 0.000168514 -0.000002986 0.000250942 5 6 -0.002939973 0.000193795 -0.001978373 6 6 -0.006927244 0.000094051 -0.005981259 7 1 -0.000568842 -0.000013643 -0.000472598 8 6 -0.006926419 -0.000085123 -0.005979913 9 1 -0.000568800 0.000014393 -0.000472513 10 6 -0.002939884 -0.000189559 -0.001977040 11 8 0.000318879 0.000400695 0.000840863 12 8 0.000318056 -0.000400275 0.000841016 13 6 0.006337345 0.000125350 0.004166627 14 6 0.001449141 0.000145856 0.000798480 15 6 0.001451590 -0.000147890 0.000800239 16 6 0.006341346 -0.000134753 0.004169597 17 1 0.000782066 0.000004805 0.000489910 18 1 -0.000067497 -0.000007606 -0.000053372 19 1 -0.000067099 0.000007715 -0.000053095 20 1 0.000782519 -0.000005957 0.000490238 21 6 0.003889598 -0.000002834 0.002501096 22 1 -0.000271203 0.000000021 0.000337759 23 1 0.000326285 -0.000000019 -0.000365018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006927244 RMS 0.002225206 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 = 0.000000292 at pt 68 Maximum DWI gradient std dev = 0.003404724 at pt 71 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 3.59207 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971880 0.668341 0.585639 2 1 0 -2.620974 1.266114 1.230515 3 6 0 -1.972734 -0.665833 0.585680 4 1 0 -2.622589 -1.262736 1.230594 5 6 0 -1.077614 -1.460776 -0.316911 6 6 0 -0.225768 -0.668888 -1.256901 7 1 0 0.371666 -1.267223 -1.948906 8 6 0 -0.224906 0.669063 -1.256935 9 1 0 0.373311 1.266596 -1.948957 10 6 0 -1.075733 1.462088 -0.316989 11 8 0 -1.072815 -2.671643 -0.308015 12 8 0 -1.069379 2.672948 -0.308150 13 6 0 1.913395 1.179588 0.259317 14 6 0 1.232103 0.735108 1.345280 15 6 0 1.231047 -0.736517 1.345258 16 6 0 1.911702 -1.181943 0.259281 17 1 0 2.073983 2.191554 -0.062993 18 1 0 0.740517 1.320047 2.102235 19 1 0 0.738621 -1.320773 2.102195 20 1 0 2.070851 -2.194130 -0.063049 21 6 0 2.519136 -0.001600 -0.474018 22 1 0 2.355910 -0.001462 -1.561232 23 1 0 3.622333 -0.002396 -0.335161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092941 0.000000 3 C 1.334173 2.137392 0.000000 4 H 2.137392 2.528850 1.092941 0.000000 5 C 2.479404 3.494626 1.499282 2.195665 0.000000 6 C 2.869153 3.958343 2.539095 3.505003 1.495429 7 H 3.957592 5.048010 3.504570 4.367472 2.191183 8 C 2.539094 3.504999 2.869160 3.958350 2.479308 9 H 3.504569 4.367468 3.957599 5.048018 3.493896 10 C 1.499283 2.195664 2.479408 3.494630 2.922864 11 O 3.572454 4.502199 2.373146 2.598873 1.210909 12 O 2.373145 2.598868 3.572455 4.502199 4.133741 13 C 3.932330 4.638018 4.314404 5.242469 4.031091 14 C 3.293482 3.891187 3.579191 4.343177 3.594381 15 C 3.579020 4.343013 3.293352 3.891088 2.935519 16 C 4.314193 5.242272 3.932142 4.637863 3.057082 17 H 4.371488 4.957038 4.996134 5.971874 4.830792 18 H 3.175197 3.473100 3.688547 4.329088 4.109847 19 H 3.688269 4.328820 3.174934 3.472865 3.028264 20 H 4.995819 5.971584 4.371169 4.956752 3.242697 21 C 4.662716 5.561768 4.662731 5.561790 3.884648 22 H 4.877239 5.845509 4.877271 5.845559 3.932813 23 H 5.709026 6.560437 5.709017 6.560420 4.921047 6 7 8 9 10 6 C 0.000000 7 H 1.092613 0.000000 8 C 1.337951 2.141011 0.000000 9 H 2.141012 2.533820 1.092613 0.000000 10 C 2.479301 3.493889 1.495425 2.191179 0.000000 11 O 2.372530 2.598354 3.574872 4.504852 4.133741 12 O 3.574867 4.504847 2.372527 2.598351 1.210909 13 C 3.208083 3.638690 2.670578 2.693678 3.057257 14 C 3.296656 3.949854 2.983080 3.445577 2.935600 15 C 2.982971 3.445534 3.296493 3.949687 3.594185 16 C 2.670357 2.693525 3.207838 3.638448 4.030850 17 H 3.859585 4.291584 3.004724 2.702720 3.243046 18 H 4.021612 4.820971 3.555256 4.068151 3.028462 19 H 3.555070 4.068039 4.021391 4.820763 4.109579 20 H 3.004348 2.702377 3.859240 4.291260 4.830466 21 C 2.931327 2.896330 2.931299 2.896262 3.884601 22 H 2.683865 2.385302 2.683805 2.385163 3.932721 23 H 4.012692 3.843280 4.012702 3.843283 4.921064 11 12 13 14 15 11 O 0.000000 12 O 5.344592 0.000000 13 C 4.906251 3.383649 0.000000 14 C 4.433056 3.433057 1.356848 0.000000 15 C 3.433046 4.432851 2.305716 1.471625 0.000000 16 C 3.383544 4.906017 2.361532 2.305717 1.356850 17 H 5.797677 3.189447 1.074126 2.193908 3.356682 18 H 5.003105 3.303940 2.188999 1.075542 2.245682 19 H 3.303825 5.002842 3.320858 2.245682 1.075542 20 H 3.189147 5.797376 3.392741 3.356684 2.193909 21 C 4.478705 4.478634 1.516545 2.347134 2.347135 22 H 4.522894 4.522753 2.214746 3.202076 3.202079 23 H 5.400929 5.400960 2.161241 3.013469 3.013468 16 17 18 19 20 16 C 0.000000 17 H 3.392739 0.000000 18 H 3.320859 2.688098 0.000000 19 H 2.189001 4.336781 2.640820 0.000000 20 H 1.074127 4.385686 4.336783 2.688099 0.000000 21 C 1.516546 2.275309 3.398134 3.398135 2.275311 22 H 2.214752 2.670866 4.216263 4.216267 2.670881 23 H 2.161239 2.699052 3.999327 3.999327 2.699044 21 22 23 21 C 0.000000 22 H 1.099399 0.000000 23 H 1.111902 1.762691 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0387115 0.9650365 0.6549480 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.8112322260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000200 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152739921816E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=9.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=1.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.56D-07 Max=5.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.01D-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 -0.000477862 0.000004567 0.000567618 2 1 0.000149933 0.000001644 0.000213742 3 6 -0.000478153 -0.000003532 0.000566810 4 1 0.000149875 -0.000001826 0.000213620 5 6 -0.002597588 0.000169432 -0.001745625 6 6 -0.006166529 0.000059528 -0.005246263 7 1 -0.000546924 -0.000010327 -0.000453878 8 6 -0.006166067 -0.000051578 -0.005245398 9 1 -0.000546914 0.000011042 -0.000453830 10 6 -0.002597559 -0.000165726 -0.001744635 11 8 0.000178194 0.000394923 0.000716588 12 8 0.000177448 -0.000394443 0.000716813 13 6 0.005498480 0.000081952 0.003602481 14 6 0.001441292 0.000103743 0.000766983 15 6 0.001443439 -0.000105765 0.000768502 16 6 0.005501772 -0.000090026 0.003604903 17 1 0.000674692 0.000000162 0.000427114 18 1 -0.000038193 -0.000006092 -0.000041265 19 1 -0.000037844 0.000006152 -0.000041018 20 1 0.000675103 -0.000001143 0.000427408 21 6 0.003651422 -0.000002635 0.002336601 22 1 -0.000183579 -0.000000009 0.000310738 23 1 0.000295562 -0.000000044 -0.000268008 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166529 RMS 0.001965640 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 = 0.000000325 at pt 68 Maximum DWI gradient std dev = 0.003376296 at pt 71 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 3.89147 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973165 0.668327 0.587078 2 1 0 -2.616559 1.266346 1.237420 3 6 0 -1.974020 -0.665817 0.587117 4 1 0 -2.618177 -1.262973 1.237495 5 6 0 -1.084502 -1.460263 -0.321499 6 6 0 -0.242210 -0.668586 -1.270871 7 1 0 0.353884 -1.267422 -1.963519 8 6 0 -0.241348 0.668782 -1.270904 9 1 0 0.355529 1.266818 -1.963569 10 6 0 -1.082621 1.461585 -0.321574 11 8 0 -1.072571 -2.670906 -0.306627 12 8 0 -1.069137 2.672212 -0.306761 13 6 0 1.927929 1.179789 0.268773 14 6 0 1.236128 0.735383 1.347438 15 6 0 1.235078 -0.736798 1.347420 16 6 0 1.926244 -1.182165 0.268743 17 1 0 2.095014 2.191790 -0.049844 18 1 0 0.739487 1.319973 2.101305 19 1 0 0.737603 -1.320697 2.101273 20 1 0 2.091894 -2.194397 -0.049892 21 6 0 2.528989 -0.001607 -0.467567 22 1 0 2.350743 -0.001463 -1.552803 23 1 0 3.633273 -0.002399 -0.342530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092944 0.000000 3 C 1.334144 2.137522 0.000000 4 H 2.137523 2.529320 1.092943 0.000000 5 C 2.479139 3.494542 1.499323 2.195802 0.000000 6 C 2.869759 3.958916 2.539940 3.505769 1.495833 7 H 3.958261 5.048715 3.505255 4.368027 2.191431 8 C 2.539939 3.505766 2.869765 3.958921 2.478933 9 H 3.505254 4.368024 3.958266 5.048720 3.493859 10 C 1.499325 2.195801 2.479142 3.494545 2.921848 11 O 3.572151 4.502215 2.373136 2.599132 1.210794 12 O 2.373135 2.599128 3.572152 4.502215 4.132530 13 C 3.947334 4.647379 4.328142 5.250961 4.048831 14 C 3.298819 3.890658 3.584201 4.342946 3.604377 15 C 3.584037 4.342786 3.298697 3.890567 2.947734 16 C 4.327939 5.250771 3.947155 4.647233 3.080635 17 H 4.390523 4.971158 5.012851 5.983878 4.849805 18 H 3.174273 3.465865 3.687716 4.323389 4.114198 19 H 3.687447 4.323128 3.174025 3.465646 3.034693 20 H 5.012547 5.983598 4.390216 4.970884 3.271424 21 C 4.672311 5.566988 4.672326 5.567010 3.899529 22 H 4.870718 5.836674 4.870749 5.836723 3.930027 23 H 5.722429 6.570111 5.722421 6.570095 4.937935 6 7 8 9 10 6 C 0.000000 7 H 1.092563 0.000000 8 C 1.337368 2.140772 0.000000 9 H 2.140773 2.534240 1.092563 0.000000 10 C 2.478927 3.493853 1.495829 2.191428 0.000000 11 O 2.372457 2.598044 3.574112 4.504508 4.132530 12 O 3.574108 4.504504 2.372454 2.598041 1.210794 13 C 3.239830 3.667368 2.708781 2.731916 3.080800 14 C 3.318457 3.968881 3.007172 3.467080 2.947807 15 C 3.007072 3.467041 3.318298 3.968718 3.604185 16 C 2.708573 2.731771 3.239594 3.667135 4.048599 17 H 3.890408 4.319703 3.044524 2.746584 3.271758 18 H 4.036047 4.833849 3.571818 4.083313 3.034877 19 H 3.571644 4.083210 4.035833 4.833648 4.113939 20 H 3.044164 2.746257 3.890075 4.319390 4.849491 21 C 2.961369 2.927668 2.961341 2.927602 3.899484 22 H 2.692201 2.399747 2.692142 2.399613 3.929939 23 H 4.040420 3.870695 4.040427 3.870695 4.937949 11 12 13 14 15 11 O 0.000000 12 O 5.343120 0.000000 13 C 4.915480 3.397200 0.000000 14 C 4.434956 3.435394 1.356320 0.000000 15 C 3.435388 4.434757 2.305825 1.472182 0.000000 16 C 3.397101 4.915256 2.361955 2.305826 1.356321 17 H 5.809075 3.210711 1.074049 2.193446 3.356854 18 H 5.000882 3.301281 2.188657 1.075506 2.245944 19 H 3.301178 5.000626 3.320748 2.245943 1.075506 20 H 3.210423 5.808786 3.393165 3.356855 2.193447 21 C 4.485788 4.485720 1.516301 2.347102 2.347103 22 H 4.516410 4.516275 2.211847 3.193228 3.193230 23 H 5.409916 5.409943 2.163206 3.024337 3.024337 16 17 18 19 20 16 C 0.000000 17 H 3.393163 0.000000 18 H 3.320749 2.687929 0.000000 19 H 2.188658 4.336755 2.640671 0.000000 20 H 1.074049 4.386189 4.336756 2.687930 0.000000 21 C 1.516302 2.274604 3.398235 3.398236 2.274606 22 H 2.211851 2.671075 4.206524 4.206527 2.671087 23 H 2.163204 2.695621 4.011857 4.011856 2.695615 21 22 23 21 C 0.000000 22 H 1.099776 0.000000 23 H 1.111340 1.763419 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0369579 0.9573352 0.6523277 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2471782906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000193 0.000000 0.000113 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.138773121129E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=9.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.55D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-07 Max=8.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=2.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=2.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431525 0.000002691 0.000456004 2 1 0.000128980 0.000000773 0.000177940 3 6 -0.000431833 -0.000001791 0.000455316 4 1 0.000128917 -0.000000930 0.000177833 5 6 -0.002269371 0.000145688 -0.001517979 6 6 -0.005475335 0.000034221 -0.004582659 7 1 -0.000519747 -0.000007488 -0.000427985 8 6 -0.005475110 -0.000027150 -0.004582144 9 1 -0.000519759 0.000008162 -0.000427966 10 6 -0.002269390 -0.000142472 -0.001517251 11 8 0.000062659 0.000377352 0.000586420 12 8 0.000061997 -0.000376839 0.000586685 13 6 0.004753021 0.000055664 0.003104191 14 6 0.001416699 0.000074285 0.000735234 15 6 0.001418528 -0.000076274 0.000736520 16 6 0.004755754 -0.000062575 0.003106188 17 1 0.000576520 -0.000002570 0.000368149 18 1 -0.000014150 -0.000005120 -0.000029893 19 1 -0.000013850 0.000005141 -0.000029677 20 1 0.000576883 0.000001743 0.000368409 21 6 0.003384129 -0.000002420 0.002162529 22 1 -0.000111611 -0.000000034 0.000281061 23 1 0.000267593 -0.000000057 -0.000186926 ------------------------------------------------------------------- Cartesian Forces: Max 0.005475335 RMS 0.001730181 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 = 0.000000336 at pt 68 Maximum DWI gradient std dev = 0.003324334 at pt 71 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 4.19086 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974485 0.668309 0.588387 2 1 0 -2.612334 1.266571 1.243949 3 6 0 -1.975341 -0.665796 0.588424 4 1 0 -2.613955 -1.263203 1.244021 5 6 0 -1.091320 -1.459758 -0.326003 6 6 0 -0.258784 -0.668329 -1.284727 7 1 0 0.334817 -1.267565 -1.979106 8 6 0 -0.257921 0.668547 -1.284758 9 1 0 0.336461 1.266985 -1.979156 10 6 0 -1.089440 1.461089 -0.326076 11 8 0 -1.072540 -2.670121 -0.305363 12 8 0 -1.069107 2.671428 -0.305496 13 6 0 1.942195 1.179948 0.278015 14 6 0 1.240600 0.735609 1.349791 15 6 0 1.239554 -0.737031 1.349777 16 6 0 1.940518 -1.182345 0.277991 17 1 0 2.115381 2.191966 -0.037035 18 1 0 0.739157 1.319910 2.100649 19 1 0 0.737283 -1.320633 2.100623 20 1 0 2.112274 -2.194602 -0.037074 21 6 0 2.539322 -0.001615 -0.460818 22 1 0 2.347329 -0.001464 -1.544083 23 1 0 3.644397 -0.002402 -0.348165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092946 0.000000 3 C 1.334105 2.137642 0.000000 4 H 2.137642 2.529774 1.092945 0.000000 5 C 2.478863 3.494439 1.499349 2.195911 0.000000 6 C 2.870329 3.959449 2.540722 3.506461 1.496204 7 H 3.958852 5.049320 3.505876 4.368503 2.191701 8 C 2.540721 3.506459 2.870333 3.959453 2.478597 9 H 3.505876 4.368501 3.958856 5.049324 3.493795 10 C 1.499350 2.195911 2.478865 3.494441 2.920848 11 O 3.571752 4.502097 2.373020 2.599225 1.210685 12 O 2.373020 2.599222 3.571753 4.502097 4.131297 13 C 3.962132 4.656637 4.341683 5.259340 4.066337 14 C 3.304699 3.890787 3.589692 4.343274 3.614661 15 C 3.589533 4.343117 3.304585 3.890703 2.960329 16 C 4.341488 5.259157 3.961962 4.656498 3.103838 17 H 4.409046 4.984834 5.029116 5.995491 4.868420 18 H 3.174173 3.459664 3.687594 4.318523 4.118961 19 H 3.687335 4.318269 3.173939 3.459460 3.041654 20 H 5.028823 5.995220 4.408752 4.984571 3.299468 21 C 4.682316 5.572619 4.682331 5.572642 3.914833 22 H 4.865604 5.829177 4.865635 5.829224 3.928695 23 H 5.735749 6.579651 5.735742 6.579638 4.954936 6 7 8 9 10 6 C 0.000000 7 H 1.092524 0.000000 8 C 1.336876 2.140558 0.000000 9 H 2.140559 2.534550 1.092524 0.000000 10 C 2.478593 3.493790 1.496201 2.191698 0.000000 11 O 2.372450 2.597928 3.573447 4.504184 4.131297 12 O 3.573443 4.504180 2.372448 2.597926 1.210685 13 C 3.271483 3.697104 2.746689 2.771421 3.103993 14 C 3.340641 3.989324 3.031652 3.490232 2.960395 15 C 3.031559 3.490197 3.340487 3.989167 3.614475 16 C 2.746494 2.771285 3.271257 3.696881 4.066114 17 H 3.921056 4.348609 3.083858 2.791412 3.299788 18 H 4.050895 4.847981 3.588790 4.099972 3.041824 19 H 3.588627 4.099876 4.050688 4.847786 4.118709 20 H 3.083515 2.791100 3.920735 4.348308 4.868118 21 C 2.992112 2.961025 2.992084 2.960962 3.914789 22 H 2.702555 2.417118 2.702498 2.416990 3.928611 23 H 4.068836 3.900503 4.068841 3.900502 4.954947 11 12 13 14 15 11 O 0.000000 12 O 5.341550 0.000000 13 C 4.924631 3.410709 0.000000 14 C 4.437246 3.438331 1.355868 0.000000 15 C 3.438329 4.437053 2.305903 1.472640 0.000000 16 C 3.410615 4.924415 2.362293 2.305903 1.355869 17 H 5.820200 3.231551 1.073978 2.193058 3.356984 18 H 4.999149 3.299387 2.188352 1.075471 2.246155 19 H 3.299295 4.998901 3.320636 2.246155 1.075471 20 H 3.231275 5.819921 3.393493 3.356985 2.193059 21 C 4.493399 4.493333 1.516089 2.347016 2.347017 22 H 4.511281 4.511152 2.209052 3.184751 3.184753 23 H 5.419229 5.419253 2.165074 3.034132 3.034131 16 17 18 19 20 16 C 0.000000 17 H 3.393492 0.000000 18 H 3.320637 2.687781 0.000000 19 H 2.188353 4.336714 2.640544 0.000000 20 H 1.073979 4.386568 4.336716 2.687782 0.000000 21 C 1.516089 2.274008 3.398254 3.398255 2.274010 22 H 2.209056 2.671353 4.197180 4.197183 2.671363 23 H 2.165072 2.692571 4.023135 4.023134 2.692567 21 22 23 21 C 0.000000 22 H 1.100148 0.000000 23 H 1.110802 1.764258 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0352416 0.9495664 0.6496464 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.6793918263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000184 0.000000 0.000104 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126487897771E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.98D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.54D-07 Max=5.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-07 Max=8.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=2.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=2.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389023 0.000001534 0.000362757 2 1 0.000108168 0.000000155 0.000145726 3 6 -0.000389314 -0.000000758 0.000362199 4 1 0.000108106 -0.000000287 0.000145636 5 6 -0.001966526 0.000123573 -0.001307187 6 6 -0.004848891 0.000015646 -0.003986729 7 1 -0.000488688 -0.000004921 -0.000396725 8 6 -0.004848816 -0.000009367 -0.003986451 9 1 -0.000488713 0.000005553 -0.000396723 10 6 -0.001966572 -0.000120804 -0.001306671 11 8 -0.000026284 0.000351038 0.000457869 12 8 -0.000026860 -0.000350510 0.000458154 13 6 0.004095306 0.000039284 0.002667509 14 6 0.001376552 0.000053380 0.000704803 15 6 0.001378086 -0.000055317 0.000705883 16 6 0.004097586 -0.000045182 0.002669167 17 1 0.000488933 -0.000003960 0.000314521 18 1 0.000005168 -0.000004420 -0.000019380 19 1 0.000005419 0.000004410 -0.000019198 20 1 0.000489251 0.000003266 0.000314747 21 6 0.003099959 -0.000002196 0.001981618 22 1 -0.000054706 -0.000000054 0.000250324 23 1 0.000241859 -0.000000065 -0.000121850 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848891 RMS 0.001518169 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.003254267 at pt 71 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 4.49026 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975842 0.668288 0.589572 2 1 0 -2.608367 1.266785 1.250062 3 6 0 -1.976698 -0.665772 0.589607 4 1 0 -2.609990 -1.263422 1.250130 5 6 0 -1.098047 -1.459267 -0.330403 6 6 0 -0.275494 -0.668110 -1.298453 7 1 0 0.314553 -1.267662 -1.995536 8 6 0 -0.274631 0.668349 -1.298483 9 1 0 0.316195 1.267108 -1.995587 10 6 0 -1.096167 1.460608 -0.330474 11 8 0 -1.072711 -2.669302 -0.304267 12 8 0 -1.069280 2.670611 -0.304399 13 6 0 1.956196 1.180078 0.287053 14 6 0 1.245526 0.735796 1.352365 15 6 0 1.244486 -0.737224 1.352354 16 6 0 1.954527 -1.182494 0.287034 17 1 0 2.135031 2.192093 -0.024615 18 1 0 0.739545 1.319853 2.100313 19 1 0 0.737681 -1.320577 2.100294 20 1 0 2.131936 -2.194757 -0.024645 21 6 0 2.550066 -0.001622 -0.453806 22 1 0 2.345616 -0.001467 -1.535161 23 1 0 3.655694 -0.002406 -0.352128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092948 0.000000 3 C 1.334060 2.137751 0.000000 4 H 2.137752 2.530207 1.092948 0.000000 5 C 2.478582 3.494324 1.499361 2.195999 0.000000 6 C 2.870850 3.959930 2.541431 3.507070 1.496544 7 H 3.959367 5.049830 3.506433 4.368904 2.191990 8 C 2.541431 3.507069 2.870853 3.959933 2.478295 9 H 3.506432 4.368902 3.959370 5.049834 3.493715 10 C 1.499362 2.195999 2.478584 3.494325 2.919876 11 O 3.571288 4.501883 2.372833 2.599206 1.210582 12 O 2.372832 2.599204 3.571288 4.501883 4.130060 13 C 3.976728 4.665848 4.355038 5.267662 4.083601 14 C 3.311136 3.891645 3.595681 4.344229 3.625237 15 C 3.595527 4.344075 3.311029 3.891570 2.973294 16 C 4.354850 5.267484 3.976567 4.665717 3.126666 17 H 4.427017 4.998081 5.044896 6.006727 4.886586 18 H 3.174934 3.454599 3.688213 4.314569 4.124152 19 H 3.687963 4.314322 3.174713 3.454410 3.049167 20 H 5.044613 6.006465 4.426734 4.997829 3.326743 21 C 4.692682 5.578661 4.692697 5.578684 3.930482 22 H 4.861898 5.823047 4.861928 5.823092 3.928796 23 H 5.748985 6.589106 5.748979 6.589096 4.972018 6 7 8 9 10 6 C 0.000000 7 H 1.092494 0.000000 8 C 1.336460 2.140364 0.000000 9 H 2.140365 2.534771 1.092493 0.000000 10 C 2.478291 3.493711 1.496541 2.191987 0.000000 11 O 2.372495 2.597978 3.572858 4.503882 4.130060 12 O 3.572855 4.503879 2.372493 2.597976 1.210582 13 C 3.303039 3.727819 2.784310 2.812049 3.126812 14 C 3.363226 4.011109 3.056538 3.514929 2.973353 15 C 3.056451 3.514898 3.363078 4.010958 3.625057 16 C 2.784125 2.811920 3.302822 3.727606 4.083386 17 H 3.951462 4.378192 3.122660 2.836985 3.327049 18 H 4.066191 4.863315 3.606220 4.118058 3.049324 19 H 3.606067 4.117968 4.065992 4.863127 4.123909 20 H 3.122332 2.836688 3.951153 4.377903 4.886294 21 C 3.023479 2.996216 3.023451 2.996155 3.930438 22 H 2.714896 2.437296 2.714841 2.437175 3.928715 23 H 4.097918 3.932542 4.097921 3.932540 4.972028 11 12 13 14 15 11 O 0.000000 12 O 5.339913 0.000000 13 C 4.933727 3.424180 0.000000 14 C 4.439972 3.441904 1.355481 0.000000 15 C 3.441906 4.439784 2.305959 1.473021 0.000000 16 C 3.424092 4.933520 2.362573 2.305960 1.355482 17 H 5.831035 3.251902 1.073914 2.192736 3.357084 18 H 4.997963 3.298338 2.188079 1.075437 2.246325 19 H 3.298257 4.997723 3.320527 2.246325 1.075437 20 H 3.251638 5.830767 3.393752 3.357085 2.192737 21 C 4.501488 4.501425 1.515905 2.346884 2.346884 22 H 4.507484 4.507359 2.206390 3.176722 3.176723 23 H 5.428853 5.428875 2.166821 3.042885 3.042884 16 17 18 19 20 16 C 0.000000 17 H 3.393751 0.000000 18 H 3.320527 2.687657 0.000000 19 H 2.188080 4.336666 2.640430 0.000000 20 H 1.073915 4.386850 4.336667 2.687658 0.000000 21 C 1.515906 2.273509 3.398206 3.398207 2.273511 22 H 2.206394 2.671666 4.188319 4.188322 2.671674 23 H 2.166820 2.689889 4.033207 4.033206 2.689886 21 22 23 21 C 0.000000 22 H 1.100513 0.000000 23 H 1.110293 1.765184 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0335549 0.9417423 0.6469047 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1080380836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000173 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115713045259E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.52D-07 Max=5.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.10D-07 Max=8.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.87D-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 -0.000349555 0.000000966 0.000286463 2 1 0.000089223 -0.000000270 0.000118126 3 6 -0.000349812 -0.000000298 0.000286026 4 1 0.000089168 0.000000162 0.000118055 5 6 -0.001695431 0.000103481 -0.001119949 6 6 -0.004282446 0.000002033 -0.003454485 7 1 -0.000454734 -0.000002535 -0.000361642 8 6 -0.004282451 0.000003529 -0.003454354 9 1 -0.000454768 0.000003122 -0.000361650 10 6 -0.001695497 -0.000101102 -0.001119593 11 8 -0.000089956 0.000319429 0.000336838 12 8 -0.000090446 -0.000318911 0.000337123 13 6 0.003518716 0.000028607 0.002287496 14 6 0.001322859 0.000038333 0.000675829 15 6 0.001324140 -0.000040193 0.000676726 16 6 0.003520618 -0.000033634 0.002288878 17 1 0.000412253 -0.000004456 0.000266890 18 1 0.000020285 -0.000003843 -0.000009861 19 1 0.000020493 0.000003811 -0.000009707 20 1 0.000412530 0.000003880 0.000267088 21 6 0.002808577 -0.000001976 0.001797501 22 1 -0.000011599 -0.000000068 0.000219933 23 1 0.000217833 -0.000000066 -0.000071732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282451 RMS 0.001328462 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 = 0.000000321 at pt 68 Maximum DWI gradient std dev = 0.003188445 at pt 71 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 4.78967 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977234 0.668265 0.590642 2 1 0 -2.604678 1.266986 1.255762 3 6 0 -1.978091 -0.665746 0.590675 4 1 0 -2.606304 -1.263627 1.255827 5 6 0 -1.104678 -1.458797 -0.334696 6 6 0 -0.292338 -0.667921 -1.312033 7 1 0 0.293209 -1.267722 -2.012653 8 6 0 -0.291475 0.668182 -1.312063 9 1 0 0.294850 1.267196 -2.012705 10 6 0 -1.102799 1.460147 -0.334766 11 8 0 -1.073071 -2.668463 -0.303377 12 8 0 -1.069642 2.669774 -0.303508 13 6 0 1.969936 1.180187 0.295900 14 6 0 1.250912 0.735952 1.355183 15 6 0 1.249876 -0.737387 1.355176 16 6 0 1.968275 -1.182622 0.295887 17 1 0 2.153940 2.192181 -0.012608 18 1 0 0.740669 1.319800 2.100345 19 1 0 0.738815 -1.320525 2.100333 20 1 0 2.150858 -2.194872 -0.012629 21 6 0 2.561148 -0.001630 -0.446577 22 1 0 2.345502 -0.001470 -1.526119 23 1 0 3.667143 -0.002410 -0.354535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092949 0.000000 3 C 1.334012 2.137851 0.000000 4 H 2.137851 2.530614 1.092949 0.000000 5 C 2.478304 3.494202 1.499363 2.196072 0.000000 6 C 2.871313 3.960348 2.542060 3.507593 1.496853 7 H 3.959811 5.050251 3.506922 4.369228 2.192291 8 C 2.542060 3.507592 2.871316 3.960351 2.478021 9 H 3.506921 4.369226 3.959813 5.050253 3.493627 10 C 1.499364 2.196072 2.478306 3.494203 2.918944 11 O 3.570789 4.501610 2.372607 2.599131 1.210485 12 O 2.372607 2.599130 3.570790 4.501610 4.128837 13 C 3.991126 4.675037 4.368213 5.275951 4.100626 14 C 3.318136 3.893258 3.602179 4.345837 3.636126 15 C 3.602029 4.345686 3.318037 3.893189 2.986641 16 C 4.368032 5.275778 3.990973 4.674913 3.149118 17 H 4.444415 5.010907 5.060176 6.017595 4.904281 18 H 3.176586 3.450719 3.689601 4.311558 4.129810 19 H 3.689360 4.311317 3.176379 3.450543 3.057279 20 H 5.059904 6.017341 4.444145 5.010667 3.353215 21 C 4.703349 5.585078 4.703364 5.585102 3.946408 22 H 4.859554 5.818258 4.859582 5.818302 3.930272 23 H 5.762131 6.598497 5.762127 6.598490 4.989162 6 7 8 9 10 6 C 0.000000 7 H 1.092472 0.000000 8 C 1.336104 2.140189 0.000000 9 H 2.140189 2.534918 1.092471 0.000000 10 C 2.478018 3.493624 1.496851 2.192289 0.000000 11 O 2.372573 2.598158 3.572331 4.503602 4.128837 12 O 3.572329 4.503600 2.372571 2.598156 1.210485 13 C 3.334491 3.759399 2.821644 2.853619 3.149257 14 C 3.386225 4.034132 3.081842 3.541037 2.986694 15 C 3.081761 3.541008 3.386082 4.033987 3.635951 16 C 2.821469 2.853496 3.334284 3.759196 4.100420 17 H 3.981578 4.408336 3.160887 2.883089 3.353507 18 H 4.081968 4.879779 3.624149 4.137475 3.057424 19 H 3.624005 4.137392 4.081777 4.879599 4.129574 20 H 3.160575 2.882805 3.981281 4.408059 4.904000 21 C 3.055378 3.033007 3.055351 3.032950 3.946365 22 H 2.729137 2.460084 2.729085 2.459970 3.930194 23 H 4.127614 3.966585 4.127616 3.966584 4.989169 11 12 13 14 15 11 O 0.000000 12 O 5.338238 0.000000 13 C 4.942786 3.437614 0.000000 14 C 4.443170 3.446142 1.355147 0.000000 15 C 3.446148 4.442988 2.306001 1.473339 0.000000 16 C 3.437532 4.942587 2.362810 2.306002 1.355147 17 H 5.841576 3.271726 1.073856 2.192468 3.357162 18 H 4.997377 3.298206 2.187833 1.075403 2.246461 19 H 3.298135 4.997144 3.320421 2.246461 1.075403 20 H 3.271474 5.841319 3.393957 3.357163 2.192469 21 C 4.509995 4.509933 1.515748 2.346718 2.346718 22 H 4.504953 4.504834 2.203886 3.169199 3.169200 23 H 5.438758 5.438777 2.168435 3.050654 3.050653 16 17 18 19 20 16 C 0.000000 17 H 3.393956 0.000000 18 H 3.320422 2.687555 0.000000 19 H 2.187834 4.336612 2.640326 0.000000 20 H 1.073857 4.387055 4.336613 2.687556 0.000000 21 C 1.515749 2.273094 3.398107 3.398107 2.273095 22 H 2.203889 2.671987 4.180010 4.180013 2.671994 23 H 2.168434 2.687551 4.042143 4.042142 2.687548 21 22 23 21 C 0.000000 22 H 1.100870 0.000000 23 H 1.109819 1.766166 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0318901 0.9338756 0.6441048 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5334259646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000163 0.000000 0.000089 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106287632652E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.13D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.50D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-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 -0.000312247 0.000000839 0.000225169 2 1 0.000073089 -0.000000577 0.000095331 3 6 -0.000312451 -0.000000265 0.000224844 4 1 0.000073046 0.000000489 0.000095278 5 6 -0.001458108 0.000085582 -0.000958575 6 6 -0.003771289 -0.000007890 -0.002981756 7 1 -0.000418769 -0.000000328 -0.000324290 8 6 -0.003771338 0.000012803 -0.002981715 9 1 -0.000418804 0.000000868 -0.000324298 10 6 -0.001458181 -0.000083544 -0.000958337 11 8 -0.000131837 0.000285682 0.000227470 12 8 -0.000132249 -0.000285185 0.000227744 13 6 0.003015887 0.000021309 0.001958621 14 6 0.001258126 0.000027400 0.000647741 15 6 0.001259183 -0.000029169 0.000648482 16 6 0.003017482 -0.000025585 0.001959778 17 1 0.000346076 -0.000004404 0.000225338 18 1 0.000031715 -0.000003325 -0.000001435 19 1 0.000031884 0.000003274 -0.000001308 20 1 0.000346315 0.000003926 0.000225510 21 6 0.002517900 -0.000001758 0.001614192 22 1 0.000019434 -0.000000077 0.000191004 23 1 0.000195135 -0.000000065 -0.000034788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771338 RMS 0.001159541 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 = 0.000000302 at pt 45 Maximum DWI gradient std dev = 0.003163674 at pt 71 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 5.08907 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978656 0.668243 0.591609 2 1 0 -2.601251 1.267173 1.261086 3 6 0 -1.979514 -0.665722 0.591641 4 1 0 -2.602879 -1.263818 1.261148 5 6 0 -1.111226 -1.458349 -0.338894 6 6 0 -0.309308 -0.667758 -1.325452 7 1 0 0.270927 -1.267752 -2.030288 8 6 0 -0.308446 0.668041 -1.325481 9 1 0 0.272566 1.267255 -2.030341 10 6 0 -1.109347 1.459709 -0.338964 11 8 0 -1.073601 -2.667618 -0.302726 12 8 0 -1.070172 2.668930 -0.302857 13 6 0 1.983422 1.180278 0.304572 14 6 0 1.256756 0.736081 1.358273 15 6 0 1.255725 -0.737525 1.358269 16 6 0 1.981767 -1.182733 0.304564 17 1 0 2.172111 2.192240 -0.001017 18 1 0 0.742543 1.319750 2.100793 19 1 0 0.740697 -1.320477 2.100787 20 1 0 2.169041 -2.194957 -0.001029 21 6 0 2.572487 -0.001638 -0.439178 22 1 0 2.346851 -0.001474 -1.517029 23 1 0 3.678710 -0.002414 -0.355539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092951 0.000000 3 C 1.333964 2.137942 0.000000 4 H 2.137942 2.530992 1.092951 0.000000 5 C 2.478037 3.494079 1.499360 2.196134 0.000000 6 C 2.871714 3.960699 2.542605 3.508027 1.497132 7 H 3.960182 5.050584 3.507341 4.369477 2.192599 8 C 2.542604 3.508026 2.871716 3.960701 2.477770 9 H 3.507341 4.369476 3.960184 5.050586 3.493536 10 C 1.499361 2.196135 2.478038 3.494080 2.918059 11 O 3.570284 4.501311 2.372375 2.599047 1.210394 12 O 2.372374 2.599046 3.570284 4.501312 4.127641 13 C 4.005325 4.684196 4.381208 5.284203 4.117433 14 C 3.325698 3.895603 3.609185 4.348081 3.647361 15 C 3.609040 4.347933 3.325605 3.895541 3.000401 16 C 4.381034 5.284035 4.005180 4.684080 3.171216 17 H 4.461238 5.023310 5.074956 6.028095 4.921510 18 H 3.179154 3.448018 3.691779 4.309486 4.135984 19 H 3.691545 4.309251 3.178958 3.447855 3.066052 20 H 5.074694 6.027849 4.460979 5.023080 3.378890 21 C 4.714251 5.591810 4.714267 5.591835 3.962551 22 H 4.858486 5.814732 4.858514 5.814775 3.933038 23 H 5.775176 6.607817 5.775174 6.607812 5.006347 6 7 8 9 10 6 C 0.000000 7 H 1.092456 0.000000 8 C 1.335799 2.140028 0.000000 9 H 2.140029 2.535007 1.092456 0.000000 10 C 2.477768 3.493534 1.497130 2.192597 0.000000 11 O 2.372667 2.598432 3.571850 4.503337 4.127641 12 O 3.571848 4.503335 2.372666 2.598431 1.210394 13 C 3.365832 3.791709 2.858692 2.895930 3.171346 14 C 3.409647 4.058269 3.107575 3.568400 3.000449 15 C 3.107499 3.568373 3.409511 4.058130 3.647191 16 C 2.858527 2.895813 3.365634 3.791516 4.117234 17 H 4.011378 4.438917 3.198523 2.929509 3.379168 18 H 4.098259 4.897286 3.642616 4.158112 3.066186 19 H 3.642480 4.158034 4.098075 4.897114 4.135757 20 H 3.198225 2.929238 4.011094 4.438652 4.921241 21 C 3.087708 3.071132 3.087682 3.071079 3.962509 22 H 2.745145 2.485227 2.745095 2.485120 3.932964 23 H 4.157848 4.002355 4.157849 4.002354 5.006353 11 12 13 14 15 11 O 0.000000 12 O 5.336549 0.000000 13 C 4.951818 3.451013 0.000000 14 C 4.446869 3.451065 1.354858 0.000000 15 C 3.451076 4.446692 2.306033 1.473606 0.000000 16 C 3.450935 4.951626 2.363012 2.306034 1.354859 17 H 5.851828 3.291009 1.073804 2.192246 3.357222 18 H 4.997437 3.299053 2.187611 1.075370 2.246570 19 H 3.298990 4.997211 3.320321 2.246570 1.075370 20 H 3.290768 5.851580 3.394121 3.357223 2.192247 21 C 4.518852 4.518792 1.515615 2.346531 2.346531 22 H 4.503593 4.503479 2.201556 3.162223 3.162225 23 H 5.448904 5.448921 2.169910 3.057513 3.057513 16 17 18 19 20 16 C 0.000000 17 H 3.394121 0.000000 18 H 3.320322 2.687473 0.000000 19 H 2.187612 4.336555 2.640228 0.000000 20 H 1.073804 4.387197 4.336556 2.687473 0.000000 21 C 1.515615 2.272748 3.397972 3.397972 2.272749 22 H 2.201559 2.672303 4.172298 4.172301 2.672309 23 H 2.169909 2.685523 4.050033 4.050031 2.685521 21 22 23 21 C 0.000000 22 H 1.101215 0.000000 23 H 1.109381 1.767175 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0302407 0.9259788 0.6412499 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9559826224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000155 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.980635606942E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=5.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=2.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276368 0.000001020 0.000176695 2 1 0.000060042 -0.000000826 0.000076962 3 6 -0.000276514 -0.000000527 0.000176468 4 1 0.000060011 0.000000753 0.000076925 5 6 -0.001253199 0.000070034 -0.000822156 6 6 -0.003310772 -0.000015026 -0.002564147 7 1 -0.000381701 0.000001642 -0.000286229 8 6 -0.003310831 0.000019349 -0.002564151 9 1 -0.000381735 -0.000001151 -0.000286237 10 6 -0.001253281 -0.000068283 -0.000821999 11 8 -0.000156667 0.000252228 0.000132215 12 8 -0.000157010 -0.000251765 0.000132466 13 6 0.002579026 0.000016117 0.001675024 14 6 0.001184983 0.000019396 0.000619762 15 6 0.001185854 -0.000021063 0.000620373 16 6 0.002580367 -0.000019748 0.001675999 17 1 0.000289543 -0.000004041 0.000189544 18 1 0.000039958 -0.000002839 0.000005835 19 1 0.000040094 0.000002777 0.000005938 20 1 0.000289748 0.000003645 0.000189693 21 6 0.002234514 -0.000001551 0.001435568 22 1 0.000040361 -0.000000080 0.000164300 23 1 0.000173577 -0.000000062 -0.000008848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003310831 RMS 0.001009644 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 = 0.000000279 at pt 45 Maximum DWI gradient std dev = 0.003223371 at pt 71 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 = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 5.38847 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980098 0.668222 0.592488 2 1 0 -2.598040 1.267345 1.266092 3 6 0 -1.980957 -0.665698 0.592519 4 1 0 -2.599670 -1.263994 1.266152 5 6 0 -1.117709 -1.457929 -0.343021 6 6 0 -0.326394 -0.667615 -1.338697 7 1 0 0.247862 -1.267758 -2.048273 8 6 0 -0.325533 0.667921 -1.338727 9 1 0 0.249499 1.267292 -2.048327 10 6 0 -1.115831 1.459297 -0.343090 11 8 0 -1.074284 -2.666774 -0.302342 12 8 0 -1.070857 2.668087 -0.302472 13 6 0 1.996660 1.180357 0.313087 14 6 0 1.263056 0.736189 1.361659 15 6 0 1.262029 -0.737641 1.361658 16 6 0 1.995012 -1.182830 0.313084 17 1 0 2.189564 2.192275 0.010166 18 1 0 0.745175 1.319703 2.101699 19 1 0 0.743338 -1.320434 2.101699 20 1 0 2.186506 -2.195016 0.010163 21 6 0 2.584004 -0.001646 -0.431656 22 1 0 2.349503 -0.001479 -1.507952 23 1 0 3.690353 -0.002419 -0.355315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092953 0.000000 3 C 1.333920 2.138025 0.000000 4 H 2.138025 2.531340 1.092952 0.000000 5 C 2.477783 3.493958 1.499353 2.196191 0.000000 6 C 2.872050 3.960982 2.543065 3.508374 1.497380 7 H 3.960485 5.050834 3.507690 4.369652 2.192905 8 C 2.543064 3.508374 2.872051 3.960983 2.477541 9 H 3.507690 4.369652 3.960486 5.050836 3.493444 10 C 1.499354 2.196192 2.477784 3.493959 2.917227 11 O 3.569792 4.501012 2.372158 2.598993 1.210308 12 O 2.372158 2.598992 3.569792 4.501013 4.126481 13 C 4.019322 4.693299 4.394023 5.292394 4.134044 14 C 3.333810 3.898631 3.616695 4.350920 3.658979 15 C 3.616554 4.350775 3.333723 3.898575 3.014614 16 C 4.393854 5.292231 4.019183 4.693190 3.192990 17 H 4.477490 5.035275 5.089242 6.038216 4.938297 18 H 3.182650 3.446457 3.694758 4.308320 4.142733 19 H 3.694533 4.308091 3.182465 3.446306 3.075558 20 H 5.088990 6.037979 4.477242 5.035056 3.403803 21 C 4.725317 5.598775 4.725333 5.598800 3.978857 22 H 4.858579 5.812351 4.858605 5.812393 3.936987 23 H 5.788100 6.617035 5.788099 6.617033 5.023557 6 7 8 9 10 6 C 0.000000 7 H 1.092446 0.000000 8 C 1.335536 2.139881 0.000000 9 H 2.139881 2.535050 1.092446 0.000000 10 C 2.477539 3.493442 1.497378 2.192904 0.000000 11 O 2.372763 2.598766 3.571401 4.503080 4.126481 12 O 3.571400 4.503079 2.372762 2.598765 1.210308 13 C 3.397053 3.824602 2.895455 2.938776 3.193113 14 C 3.433502 4.083388 3.133745 3.596856 3.014657 15 C 3.133673 3.596830 3.433371 4.083255 3.658814 16 C 2.895298 2.938665 3.396864 3.824418 4.133853 17 H 4.040847 4.469811 3.235565 2.976045 3.404068 18 H 4.115097 4.915745 3.661662 4.179852 3.075682 19 H 3.661533 4.179778 4.114921 4.915579 4.142512 20 H 3.235281 2.975787 4.040575 4.469559 4.938038 21 C 3.120362 3.110314 3.120337 3.110264 3.978816 22 H 2.762754 2.512430 2.762706 2.512330 3.936916 23 H 4.188530 4.039547 4.188531 4.039546 5.023561 11 12 13 14 15 11 O 0.000000 12 O 5.334862 0.000000 13 C 4.960833 3.464377 0.000000 14 C 4.451091 3.456691 1.354608 0.000000 15 C 3.456705 4.450918 2.306057 1.473830 0.000000 16 C 3.464306 4.960648 2.363188 2.306058 1.354609 17 H 5.861801 3.309756 1.073755 2.192062 3.357269 18 H 4.998184 3.300931 2.187411 1.075337 2.246657 19 H 3.300878 4.997964 3.320227 2.246656 1.075337 20 H 3.309527 5.861564 3.394252 3.357270 2.192062 21 C 4.527991 4.527932 1.515502 2.346334 2.346334 22 H 4.503288 4.503180 2.199413 3.155818 3.155819 23 H 5.459246 5.459259 2.171248 3.063546 3.063545 16 17 18 19 20 16 C 0.000000 17 H 3.394251 0.000000 18 H 3.320228 2.687406 0.000000 19 H 2.187411 4.336497 2.640138 0.000000 20 H 1.073756 4.387292 4.336498 2.687406 0.000000 21 C 1.515502 2.272461 3.397815 3.397815 2.272462 22 H 2.199415 2.672606 4.165210 4.165212 2.672611 23 H 2.171247 2.683770 4.056970 4.056968 2.683769 21 22 23 21 C 0.000000 22 H 1.101546 0.000000 23 H 1.108980 1.768178 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0286009 0.9180637 0.6383440 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3762084824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000150 0.000000 0.000085 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.909065606919E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.45D-07 Max=5.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=8.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=1.35D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=2.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241475 0.000001362 0.000138842 2 1 0.000049897 -0.000001047 0.000062350 3 6 -0.000241566 -0.000000940 0.000138696 4 1 0.000049877 0.000000987 0.000062326 5 6 -0.001077232 0.000056818 -0.000707766 6 6 -0.002896387 -0.000020048 -0.002197059 7 1 -0.000344467 0.000003311 -0.000248899 8 6 -0.002896441 0.000023839 -0.002197079 9 1 -0.000344497 -0.000002869 -0.000248905 10 6 -0.001077313 -0.000055317 -0.000707661 11 8 -0.000169457 0.000220762 0.000052010 12 8 -0.000169742 -0.000220333 0.000052232 13 6 0.002200305 0.000012326 0.001430846 14 6 0.001105945 0.000013499 0.000591190 15 6 0.001106665 -0.000015053 0.000591693 16 6 0.002201429 -0.000015406 0.001431666 17 1 0.000241558 -0.000003530 0.000158960 18 1 0.000045493 -0.000002382 0.000011924 19 1 0.000045604 0.000002313 0.000012009 20 1 0.000241733 0.000003204 0.000159087 21 6 0.001963730 -0.000001356 0.001264949 22 1 0.000053197 -0.000000081 0.000140241 23 1 0.000153145 -0.000000057 0.000008347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896441 RMS 0.000876911 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 = 0.000000255 at pt 45 Maximum DWI gradient std dev = 0.003404759 at pt 71 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 = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 5.68788 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981542 0.668204 0.593292 2 1 0 -2.594983 1.267503 1.270845 3 6 0 -1.982402 -0.665678 0.593323 4 1 0 -2.596614 -1.264155 1.270903 5 6 0 -1.124149 -1.457535 -0.347104 6 6 0 -0.343580 -0.667490 -1.351764 7 1 0 0.224166 -1.267747 -2.066455 8 6 0 -0.342720 0.667817 -1.351794 9 1 0 0.225801 1.267311 -2.066511 10 6 0 -1.122272 1.458912 -0.347172 11 8 0 -1.075111 -2.665937 -0.302247 12 8 0 -1.071685 2.667252 -0.302376 13 6 0 2.009659 1.180423 0.321463 14 6 0 1.269807 0.736279 1.365365 15 6 0 1.268785 -0.737741 1.365367 16 6 0 2.008018 -1.182915 0.321465 17 1 0 2.206327 2.192291 0.020962 18 1 0 0.748574 1.319659 2.103107 19 1 0 0.746744 -1.320395 2.103112 20 1 0 2.203281 -2.195056 0.020967 21 6 0 2.595624 -0.001654 -0.424056 22 1 0 2.353285 -0.001485 -1.498937 23 1 0 3.702027 -0.002423 -0.354041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092953 0.000000 3 C 1.333881 2.138102 0.000000 4 H 2.138102 2.531658 1.092953 0.000000 5 C 2.477545 3.493843 1.499346 2.196246 0.000000 6 C 2.872323 3.961198 2.543442 3.508640 1.497598 7 H 3.960721 5.051007 3.507969 4.369757 2.193204 8 C 2.543442 3.508639 2.872324 3.961199 2.477329 9 H 3.507969 4.369756 3.960722 5.051008 3.493353 10 C 1.499346 2.196246 2.477546 3.493844 2.916448 11 O 3.569328 4.500731 2.371974 2.598994 1.210228 12 O 2.371973 2.598993 3.569328 4.500731 4.125364 13 C 4.033107 4.702301 4.406648 5.300486 4.150489 14 C 3.342455 3.902273 3.624692 4.354293 3.671021 15 C 3.624556 4.354152 3.342373 3.902223 3.029322 16 C 4.406486 5.300329 4.032975 4.702198 3.214478 17 H 4.493178 5.046783 5.103041 6.047943 4.954672 18 H 3.187079 3.445977 3.698546 4.308009 4.150112 19 H 3.698328 4.307787 3.186904 3.445835 3.085872 20 H 5.102799 6.047714 4.492942 5.046574 3.428003 21 C 4.736471 5.605876 4.736487 5.605901 3.995275 22 H 4.859695 5.810971 4.859720 5.811011 3.941998 23 H 5.800874 6.626108 5.800874 6.626107 5.040772 6 7 8 9 10 6 C 0.000000 7 H 1.092442 0.000000 8 C 1.335307 2.139745 0.000000 9 H 2.139746 2.535059 1.092442 0.000000 10 C 2.477327 3.493351 1.497597 2.193203 0.000000 11 O 2.372849 2.599131 3.570975 4.502825 4.125363 12 O 3.570974 4.502824 2.372848 2.599130 1.210228 13 C 3.428149 3.857937 2.931934 2.981965 3.214595 14 C 3.457799 4.109364 3.160361 3.626253 3.029360 15 C 3.160293 3.626229 3.457673 4.109237 3.670862 16 C 2.931786 2.981860 3.427969 3.857762 4.150306 17 H 4.069981 4.500904 3.272020 3.022517 3.428255 18 H 4.132516 4.935071 3.681325 4.202587 3.085987 19 H 3.681204 4.202517 4.132347 4.934912 4.149899 20 H 3.271750 3.022272 4.069722 4.500664 4.954423 21 C 3.153237 3.150283 3.153213 3.150237 3.995236 22 H 2.781781 2.541387 2.781736 2.541293 3.941931 23 H 4.219562 4.077859 4.219563 4.077858 5.040775 11 12 13 14 15 11 O 0.000000 12 O 5.333190 0.000000 13 C 4.969839 3.477717 0.000000 14 C 4.455855 3.463034 1.354391 0.000000 15 C 3.463051 4.455686 2.306075 1.474020 0.000000 16 C 3.477650 4.969661 2.363339 2.306076 1.354392 17 H 5.871514 3.327986 1.073711 2.191908 3.357305 18 H 4.999653 3.303891 2.187230 1.075304 2.246725 19 H 3.303845 4.999439 3.320138 2.246725 1.075304 20 H 3.327769 5.871285 3.394355 3.357306 2.191909 21 C 4.537349 4.537292 1.515407 2.346137 2.346137 22 H 4.503917 4.503813 2.197462 3.149991 3.149992 23 H 5.469738 5.469750 2.172450 3.068832 3.068831 16 17 18 19 20 16 C 0.000000 17 H 3.394355 0.000000 18 H 3.320139 2.687351 0.000000 19 H 2.187230 4.336438 2.640055 0.000000 20 H 1.073712 4.387348 4.336439 2.687352 0.000000 21 C 1.515408 2.272221 3.397648 3.397648 2.272221 22 H 2.197464 2.672890 4.158754 4.158756 2.672894 23 H 2.172450 2.682260 4.063048 4.063046 2.682258 21 22 23 21 C 0.000000 22 H 1.101861 0.000000 23 H 1.108617 1.769151 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0269660 0.9101412 0.6353920 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7946362854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000147 0.000000 0.000088 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.846960401338E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.42D-07 Max=5.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=8.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.33D-08 Max=2.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207390 0.000001755 0.000109620 2 1 0.000042225 -0.000001253 0.000050750 3 6 -0.000207438 -0.000001396 0.000109540 4 1 0.000042217 0.000001204 0.000050736 5 6 -0.000925875 0.000045849 -0.000611746 6 6 -0.002523905 -0.000023450 -0.001875716 7 1 -0.000307949 0.000004639 -0.000213461 8 6 -0.002523945 0.000026759 -0.001875744 9 1 -0.000307977 -0.000004244 -0.000213464 10 6 -0.000925957 -0.000044568 -0.000611657 11 8 -0.000174636 0.000192151 -0.000013379 12 8 -0.000174874 -0.000191753 -0.000013194 13 6 0.001872248 0.000009519 0.001220555 14 6 0.001023238 0.000009149 0.000561502 15 6 0.001023832 -0.000010585 0.000561917 16 6 0.001873190 -0.000012127 0.001221244 17 1 0.000200961 -0.000002967 0.000132939 18 1 0.000048759 -0.000001958 0.000016845 19 1 0.000048849 0.000001884 0.000016915 20 1 0.000201109 0.000002698 0.000133048 21 6 0.001709565 -0.000001175 0.001104884 22 1 0.000059824 -0.000000078 0.000118955 23 1 0.000133928 -0.000000052 0.000018908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523945 RMS 0.000759512 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.003726774 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 5.98729 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982968 0.668188 0.594039 2 1 0 -2.592008 1.267646 1.275412 3 6 0 -1.983827 -0.665660 0.594069 4 1 0 -2.593639 -1.264301 1.275469 5 6 0 -1.130566 -1.457167 -0.351168 6 6 0 -0.360850 -0.667379 -1.364649 7 1 0 0.199981 -1.267724 -2.084706 8 6 0 -0.359989 0.667729 -1.364679 9 1 0 0.201615 1.267319 -2.084762 10 6 0 -1.128689 1.458554 -0.351235 11 8 0 -1.076081 -2.665111 -0.302460 12 8 0 -1.072656 2.666428 -0.302587 13 6 0 2.022426 1.180479 0.329719 14 6 0 1.277004 0.736354 1.369414 15 6 0 1.275986 -0.737826 1.369419 16 6 0 2.020791 -1.182989 0.329726 17 1 0 2.222429 2.192293 0.031389 18 1 0 0.752745 1.319619 2.105053 19 1 0 0.750923 -1.320360 2.105064 20 1 0 2.219395 -2.195080 0.031402 21 6 0 2.607275 -0.001662 -0.416414 22 1 0 2.358029 -0.001491 -1.490017 23 1 0 3.713684 -0.002428 -0.351885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092954 0.000000 3 C 1.333848 2.138173 0.000000 4 H 2.138173 2.531948 1.092954 0.000000 5 C 2.477325 3.493735 1.499337 2.196299 0.000000 6 C 2.872536 3.961352 2.543745 3.508830 1.497790 7 H 3.960896 5.051108 3.508181 4.369794 2.193490 8 C 2.543745 3.508830 2.872537 3.961353 2.477131 9 H 3.508181 4.369794 3.960897 5.051109 3.493262 10 C 1.499338 2.196299 2.477326 3.493735 2.915722 11 O 3.568898 4.500476 2.371828 2.599059 1.210152 12 O 2.371828 2.599058 3.568899 4.500476 4.124288 13 C 4.046664 4.711150 4.419070 5.308432 4.166791 14 C 3.351607 3.906451 3.633156 4.358133 3.683521 15 C 3.633025 4.357996 3.351530 3.906405 3.044562 16 C 4.418914 5.308281 4.046539 4.711052 3.235713 17 H 4.508307 5.057803 5.116356 6.057251 4.970662 18 H 3.192436 3.446502 3.703138 4.308496 4.158175 19 H 3.702928 4.308281 3.192271 3.446370 3.097061 20 H 5.116123 6.057031 4.508082 5.057603 3.451538 21 C 4.747636 5.613017 4.747651 5.613042 4.011759 22 H 4.861688 5.810436 4.861713 5.810475 3.947944 23 H 5.813462 6.634978 5.813462 6.634978 5.057967 6 7 8 9 10 6 C 0.000000 7 H 1.092441 0.000000 8 C 1.335108 2.139622 0.000000 9 H 2.139623 2.535044 1.092441 0.000000 10 C 2.477130 3.493261 1.497789 2.193489 0.000000 11 O 2.372917 2.599505 3.570563 4.502568 4.124288 12 O 3.570562 4.502567 2.372917 2.599504 1.210152 13 C 3.459113 3.891588 2.968131 3.025329 3.235823 14 C 3.482547 4.136092 3.187432 3.656463 3.044596 15 C 3.187369 3.656441 3.482426 4.135970 3.683367 16 C 2.967991 3.025229 3.458942 3.891422 4.166615 17 H 4.098777 4.532093 3.307897 3.068772 3.451777 18 H 4.150552 4.955197 3.701646 4.226232 3.097168 19 H 3.701531 4.226166 4.150390 4.955045 4.157969 20 H 3.307642 3.068540 4.098529 4.531865 4.970424 21 C 3.186235 3.190796 3.186213 3.190753 4.011721 22 H 2.802039 2.571803 2.801997 2.571716 3.947880 23 H 4.250844 4.117008 4.250845 4.117008 5.057968 11 12 13 14 15 11 O 0.000000 12 O 5.331540 0.000000 13 C 4.978851 3.491044 0.000000 14 C 4.461181 3.470112 1.354203 0.000000 15 C 3.470133 4.461017 2.306089 1.474180 0.000000 16 C 3.490983 4.978679 2.363469 2.306089 1.354203 17 H 5.880986 3.345733 1.073671 2.191780 3.357332 18 H 5.001879 3.307978 2.187066 1.075272 2.246779 19 H 3.307940 5.001670 3.320055 2.246779 1.075272 20 H 3.345528 5.880766 3.394435 3.357332 2.191780 21 C 4.546874 4.546818 1.515328 2.345947 2.345947 22 H 4.505361 4.505262 2.195706 3.144738 3.144739 23 H 5.480345 5.480354 2.173524 3.073447 3.073446 16 17 18 19 20 16 C 0.000000 17 H 3.394435 0.000000 18 H 3.320056 2.687306 0.000000 19 H 2.187067 4.336380 2.639980 0.000000 20 H 1.073671 4.387374 4.336381 2.687307 0.000000 21 C 1.515329 2.272019 3.397478 3.397478 2.272019 22 H 2.195707 2.673153 4.152926 4.152928 2.673157 23 H 2.173523 2.680958 4.068355 4.068353 2.680957 21 22 23 21 C 0.000000 22 H 1.102156 0.000000 23 H 1.108290 1.770070 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0253321 0.9022212 0.6323987 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2118047489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000147 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.793242310368E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=5.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.07D-07 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.32D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.61D-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 -0.000174140 0.000002130 0.000087333 2 1 0.000036533 -0.000001453 0.000041485 3 6 -0.000174150 -0.000001831 0.000087291 4 1 0.000036531 0.000001410 0.000041478 5 6 -0.000794940 0.000037013 -0.000530459 6 6 -0.002189484 -0.000025611 -0.001595330 7 1 -0.000272900 0.000005632 -0.000180706 8 6 -0.002189503 0.000028483 -0.001595343 9 1 -0.000272922 -0.000005281 -0.000180705 10 6 -0.000795014 -0.000035908 -0.000530419 11 8 -0.000175547 0.000166532 -0.000065029 12 8 -0.000175750 -0.000166170 -0.000064866 13 6 0.001588077 0.000007433 0.001039201 14 6 0.000938702 0.000005937 0.000530372 15 6 0.000939198 -0.000007255 0.000530717 16 6 0.001588863 -0.000009635 0.001039781 17 1 0.000166659 -0.000002406 0.000110841 18 1 0.000050150 -0.000001569 0.000020640 19 1 0.000050223 0.000001494 0.000020697 20 1 0.000166784 0.000002186 0.000110933 21 6 0.001474703 -0.000001011 0.000957074 22 1 0.000061875 -0.000000073 0.000100366 23 1 0.000116050 -0.000000046 0.000024648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189503 RMS 0.000655738 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 = 0.000000207 at pt 45 Maximum DWI gradient std dev = 0.004189233 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 6.28670 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984345 0.668176 0.594745 2 1 0 -2.589037 1.267776 1.279855 3 6 0 -1.985205 -0.665645 0.594775 4 1 0 -2.590669 -1.264435 1.279911 5 6 0 -1.136973 -1.456824 -0.355239 6 6 0 -0.378180 -0.667280 -1.377356 7 1 0 0.175432 -1.267694 -2.102924 8 6 0 -0.377321 0.667653 -1.377386 9 1 0 0.177065 1.267321 -2.102981 10 6 0 -1.135097 1.458219 -0.355306 11 8 0 -1.077205 -2.664298 -0.302996 12 8 0 -1.073780 2.665618 -0.303123 13 6 0 2.034966 1.180526 0.337872 14 6 0 1.284641 0.736417 1.373826 15 6 0 1.283626 -0.737899 1.373834 16 6 0 2.033337 -1.183053 0.337883 17 1 0 2.237899 2.192283 0.041468 18 1 0 0.757690 1.319581 2.107573 19 1 0 0.755875 -1.320329 2.107589 20 1 0 2.234877 -2.195091 0.041489 21 6 0 2.618894 -0.001670 -0.408763 22 1 0 2.363574 -0.001498 -1.481219 23 1 0 3.725279 -0.002433 -0.349000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092954 0.000000 3 C 1.333821 2.138238 0.000000 4 H 2.138238 2.532211 1.092954 0.000000 5 C 2.477122 3.493632 1.499329 2.196352 0.000000 6 C 2.872697 3.961451 2.543979 3.508956 1.497955 7 H 3.961016 5.051148 3.508333 4.369772 2.193760 8 C 2.543979 3.508955 2.872698 3.961452 2.476946 9 H 3.508333 4.369771 3.961017 5.051148 3.493174 10 C 1.499330 2.196352 2.477123 3.493633 2.915044 11 O 3.568505 4.500251 2.371723 2.599190 1.210081 12 O 2.371723 2.599189 3.568505 4.500251 4.123256 13 C 4.059969 4.719783 4.431266 5.316180 4.182967 14 C 3.361234 3.911081 3.642058 4.362368 3.696509 15 C 3.641931 4.362234 3.361161 3.911039 3.060367 16 C 4.431117 5.316034 4.059850 4.719690 3.256721 17 H 4.522871 5.068297 5.129182 6.066111 4.986293 18 H 3.198708 3.447954 3.708524 4.309718 4.166967 19 H 3.708322 4.309509 3.198552 3.447830 3.109184 20 H 5.128959 6.065900 4.522656 5.068106 3.474450 21 C 4.758732 5.620095 4.758747 5.620119 4.028259 22 H 4.864410 5.810589 4.864434 5.810626 3.954698 23 H 5.825820 6.643582 5.825820 6.643583 5.075114 6 7 8 9 10 6 C 0.000000 7 H 1.092444 0.000000 8 C 1.334933 2.139511 0.000000 9 H 2.139512 2.535015 1.092444 0.000000 10 C 2.476945 3.493173 1.497955 2.193759 0.000000 11 O 2.372965 2.599874 3.570161 4.502307 4.123256 12 O 3.570160 4.502306 2.372965 2.599873 1.210080 13 C 3.489938 3.925447 3.004043 3.068728 3.256824 14 C 3.507754 4.163484 3.214967 3.687380 3.060396 15 C 3.214908 3.687360 3.507639 4.163368 3.696361 16 C 3.003911 3.068634 3.489775 3.925289 4.182798 17 H 4.127230 4.563291 3.343205 3.114683 3.474677 18 H 4.169238 4.976073 3.722661 4.250721 3.109282 19 H 3.722552 4.250660 4.169083 4.975927 4.166768 20 H 3.342962 3.114464 4.126995 4.563073 4.986065 21 C 3.219265 3.231641 3.219243 3.231600 4.028223 22 H 2.823344 2.603408 2.823304 2.603326 3.954636 23 H 4.282279 4.156747 4.282279 4.156747 5.075115 11 12 13 14 15 11 O 0.000000 12 O 5.329917 0.000000 13 C 4.987885 3.504380 0.000000 14 C 4.467092 3.477949 1.354040 0.000000 15 C 3.477973 4.466932 2.306098 1.474316 0.000000 16 C 3.504324 4.987719 2.363580 2.306098 1.354040 17 H 5.890242 3.363036 1.073633 2.191672 3.357351 18 H 5.004895 3.313240 2.186919 1.075240 2.246821 19 H 3.313209 5.004693 3.319978 2.246821 1.075240 20 H 3.362842 5.890031 3.394496 3.357351 2.191673 21 C 4.556525 4.556471 1.515263 2.345768 2.345768 22 H 4.507513 4.507418 2.194141 3.140047 3.140048 23 H 5.491037 5.491044 2.174475 3.077457 3.077457 16 17 18 19 20 16 C 0.000000 17 H 3.394495 0.000000 18 H 3.319978 2.687270 0.000000 19 H 2.186919 4.336323 2.639911 0.000000 20 H 1.073633 4.387375 4.336323 2.687270 0.000000 21 C 1.515263 2.271848 3.397312 3.397312 2.271848 22 H 2.194142 2.673395 4.147715 4.147717 2.673398 23 H 2.174474 2.679839 4.072966 4.072965 2.679838 21 22 23 21 C 0.000000 22 H 1.102430 0.000000 23 H 1.107998 1.770921 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0236954 0.8943133 0.6293695 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6282496227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000150 0.000000 0.000103 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746950141604E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.85D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.36D-07 Max=5.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.06D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.30D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=2.55D-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 -0.000141876 0.000002456 0.000070596 2 1 0.000032372 -0.000001647 0.000034009 3 6 -0.000141872 -0.000002210 0.000070574 4 1 0.000032375 0.000001609 0.000034006 5 6 -0.000680886 0.000030064 -0.000460855 6 6 -0.001889699 -0.000026822 -0.001351231 7 1 -0.000239869 0.000006332 -0.000151053 8 6 -0.001889703 0.000029302 -0.001351243 9 1 -0.000239887 -0.000006023 -0.000151052 10 6 -0.000680955 -0.000029118 -0.000460826 11 8 -0.000174338 0.000143645 -0.000104496 12 8 -0.000174515 -0.000143312 -0.000104362 13 6 0.001341862 0.000005886 0.000882555 14 6 0.000853796 0.000003565 0.000497646 15 6 0.000854207 -0.000004764 0.000497933 16 6 0.001342522 -0.000007740 0.000883044 17 1 0.000137689 -0.000001875 0.000092089 18 1 0.000050007 -0.000001217 0.000023366 19 1 0.000050068 0.000001143 0.000023414 20 1 0.000137794 0.000001695 0.000092168 21 6 0.001260610 -0.000000861 0.000822416 22 1 0.000060684 -0.000000067 0.000084284 23 1 0.000099612 -0.000000041 0.000027018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889703 RMS 0.000564046 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 = 0.000000186 at pt 45 Maximum DWI gradient std dev = 0.004786260 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 6.58611 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985638 0.668166 0.595431 2 1 0 -2.585991 1.267894 1.284234 3 6 0 -1.986498 -0.665633 0.595461 4 1 0 -2.587623 -1.264556 1.284290 5 6 0 -1.143379 -1.456503 -0.359336 6 6 0 -0.395550 -0.667192 -1.389888 7 1 0 0.150628 -1.267661 -2.121033 8 6 0 -0.394691 0.667588 -1.389918 9 1 0 0.152260 1.267320 -2.121090 10 6 0 -1.141503 1.457907 -0.359403 11 8 0 -1.078500 -2.663502 -0.303876 12 8 0 -1.075077 2.664825 -0.304002 13 6 0 2.047281 1.180565 0.345935 14 6 0 1.292708 0.736469 1.378620 15 6 0 1.291697 -0.737963 1.378631 16 6 0 2.045659 -1.183109 0.345951 17 1 0 2.252760 2.192264 0.051219 18 1 0 0.763408 1.319545 2.110698 19 1 0 0.761599 -1.320302 2.110718 20 1 0 2.249749 -2.195093 0.051249 21 6 0 2.630424 -0.001678 -0.401129 22 1 0 2.369769 -0.001505 -1.472558 23 1 0 3.736767 -0.002437 -0.345523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092953 0.000000 3 C 1.333799 2.138300 0.000000 4 H 2.138300 2.532450 1.092953 0.000000 5 C 2.476934 3.493536 1.499321 2.196404 0.000000 6 C 2.872813 3.961504 2.544155 3.509025 1.498098 7 H 3.961090 5.051135 3.508430 4.369697 2.194012 8 C 2.544155 3.509025 2.872813 3.961505 2.476771 9 H 3.508430 4.369696 3.961090 5.051135 3.493089 10 C 1.499321 2.196405 2.476934 3.493536 2.914411 11 O 3.568146 4.500055 2.371655 2.599380 1.210013 12 O 2.371655 2.599379 3.568146 4.500056 4.122265 13 C 4.072989 4.728133 4.443206 5.323670 4.199029 14 C 3.371291 3.916073 3.651358 4.366917 3.710005 15 C 3.651236 4.366788 3.371223 3.916034 3.076755 16 C 4.443064 5.323530 4.072876 4.728045 3.277519 17 H 4.536856 5.078218 5.141505 6.074486 5.001581 18 H 3.205867 3.450244 3.714681 4.311605 4.176523 19 H 3.714487 4.311403 3.205719 3.450128 3.122285 20 H 5.141292 6.074283 4.536651 5.078037 3.496771 21 C 4.769681 5.627010 4.769695 5.627034 4.044731 22 H 4.867711 5.811267 4.867733 5.811303 3.962132 23 H 5.837896 6.651851 5.837897 6.651853 5.092183 6 7 8 9 10 6 C 0.000000 7 H 1.092449 0.000000 8 C 1.334780 2.139413 0.000000 9 H 2.139413 2.534982 1.092449 0.000000 10 C 2.476770 3.493088 1.498097 2.194011 0.000000 11 O 2.372993 2.600228 3.569767 4.502044 4.122265 12 O 3.569767 4.502043 2.372993 2.600227 1.210013 13 C 3.520612 3.959424 3.039665 3.112048 3.277616 14 C 3.533428 4.191474 3.242971 3.718924 3.076781 15 C 3.242916 3.718906 3.533318 4.191363 3.709861 16 C 3.039540 3.111961 3.520458 3.959274 4.198868 17 H 4.155336 4.594422 3.377945 3.160150 3.496986 18 H 4.188604 4.997667 3.744403 4.276009 3.122376 19 H 3.744301 4.275953 4.188456 4.997527 4.176332 20 H 3.377715 3.159944 4.155113 4.594216 5.001363 21 C 3.252241 3.272640 3.252221 3.272601 4.044696 22 H 2.845516 2.635955 2.845479 2.635879 3.962074 23 H 4.313774 4.196859 4.313773 4.196858 5.092183 11 12 13 14 15 11 O 0.000000 12 O 5.328328 0.000000 13 C 4.996961 3.517750 0.000000 14 C 4.473614 3.486571 1.353898 0.000000 15 C 3.486598 4.473459 2.306104 1.474432 0.000000 16 C 3.517699 4.996801 2.363674 2.306105 1.353898 17 H 5.899309 3.379940 1.073598 2.191582 3.357364 18 H 5.008738 3.319726 2.186786 1.075209 2.246853 19 H 3.319702 5.008541 3.319905 2.246853 1.075209 20 H 3.379758 5.899107 3.394539 3.357364 2.191582 21 C 4.566277 4.566224 1.515209 2.345602 2.345602 22 H 4.510277 4.510188 2.192761 3.135902 3.135902 23 H 5.501800 5.501805 2.175310 3.080922 3.080921 16 17 18 19 20 16 C 0.000000 17 H 3.394539 0.000000 18 H 3.319906 2.687240 0.000000 19 H 2.186786 4.336267 2.639847 0.000000 20 H 1.073598 4.387357 4.336268 2.687241 0.000000 21 C 1.515209 2.271701 3.397153 3.397153 2.271702 22 H 2.192763 2.673613 4.143101 4.143103 2.673615 23 H 2.175309 2.678879 4.076951 4.076949 2.678878 21 22 23 21 C 0.000000 22 H 1.102679 0.000000 23 H 1.107740 1.771692 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0220521 0.8864270 0.6263097 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0445133626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000155 0.000000 0.000115 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707226658648E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.05D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.29D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=2.54D-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 -0.000110826 0.000002740 0.000058333 2 1 0.000029378 -0.000001843 0.000027906 3 6 -0.000110810 -0.000002544 0.000058327 4 1 0.000029382 0.000001809 0.000027904 5 6 -0.000580962 0.000024725 -0.000400511 6 6 -0.001621523 -0.000027296 -0.001139067 7 1 -0.000209210 0.000006797 -0.000124637 8 6 -0.001621520 0.000029426 -0.001139075 9 1 -0.000209225 -0.000006527 -0.000124634 10 6 -0.000581024 -0.000023917 -0.000400492 11 8 -0.000172164 0.000123047 -0.000133537 12 8 -0.000172319 -0.000122738 -0.000133430 13 6 0.001128555 0.000004745 0.000747097 14 6 0.000769646 0.000001826 0.000463322 15 6 0.000769990 -0.000002906 0.000463561 16 6 0.001129107 -0.000006301 0.000747508 17 1 0.000113235 -0.000001392 0.000076194 18 1 0.000048621 -0.000000909 0.000025094 19 1 0.000048670 0.000000837 0.000025134 20 1 0.000113322 0.000001244 0.000076261 21 6 0.001067721 -0.000000729 0.000701164 22 1 0.000057284 -0.000000060 0.000070465 23 1 0.000084671 -0.000000035 0.000027114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621523 RMS 0.000483080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000166 at pt 68 Maximum DWI gradient std dev = 0.005517718 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 6.88552 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986803 0.668158 0.596120 2 1 0 -2.582781 1.268001 1.288610 3 6 0 -1.987662 -0.665623 0.596150 4 1 0 -2.584413 -1.264667 1.288666 5 6 0 -1.149787 -1.456204 -0.363478 6 6 0 -0.412933 -0.667113 -1.402250 7 1 0 0.125658 -1.267629 -2.138974 8 6 0 -0.412074 0.667532 -1.402280 9 1 0 0.127290 1.267321 -2.139032 10 6 0 -1.147912 1.457617 -0.363545 11 8 0 -1.079995 -2.662728 -0.305121 12 8 0 -1.076573 2.664053 -0.305246 13 6 0 2.059372 1.180596 0.353925 14 6 0 1.301194 0.736512 1.383810 15 6 0 1.300186 -0.738018 1.383823 16 6 0 2.057755 -1.183157 0.353945 17 1 0 2.267033 2.192237 0.060662 18 1 0 0.769890 1.319511 2.114451 19 1 0 0.768088 -1.320277 2.114476 20 1 0 2.264032 -2.195086 0.060699 21 6 0 2.641814 -0.001685 -0.393533 22 1 0 2.376471 -0.001512 -1.464041 23 1 0 3.748108 -0.002442 -0.341574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092952 0.000000 3 C 1.333781 2.138357 0.000000 4 H 2.138357 2.532669 1.092952 0.000000 5 C 2.476759 3.493445 1.499313 2.196456 0.000000 6 C 2.872890 3.961519 2.544282 3.509049 1.498220 7 H 3.961124 5.051079 3.508481 4.369578 2.194244 8 C 2.544282 3.509048 2.872890 3.961519 2.476607 9 H 3.508481 4.369578 3.961124 5.051079 3.493007 10 C 1.499313 2.196456 2.476760 3.493446 2.913821 11 O 3.567819 4.499886 2.371619 2.599616 1.209949 12 O 2.371619 2.599615 3.567819 4.499886 4.121318 13 C 4.085680 4.736123 4.454849 5.330834 4.214983 14 C 3.381723 3.921327 3.661006 4.371694 3.724020 15 C 3.660889 4.371569 3.381659 3.921291 3.093739 16 C 4.454713 5.330699 4.085572 4.736039 3.298117 17 H 4.550236 5.087510 5.153303 6.082327 5.016540 18 H 3.213868 3.453270 3.721571 4.314075 4.186871 19 H 3.721384 4.313880 3.213727 3.453160 3.136396 20 H 5.153100 6.082133 4.550041 5.087337 3.518527 21 C 4.780397 5.633658 4.780411 5.633681 4.061128 22 H 4.871435 5.812309 4.871456 5.812343 3.970121 23 H 5.849631 6.659706 5.849632 6.659709 5.109137 6 7 8 9 10 6 C 0.000000 7 H 1.092457 0.000000 8 C 1.334645 2.139327 0.000000 9 H 2.139327 2.534950 1.092457 0.000000 10 C 2.476606 3.493006 1.498220 2.194244 0.000000 11 O 2.373003 2.600561 3.569384 4.501782 4.121318 12 O 3.569384 4.501782 2.373002 2.600561 1.209949 13 C 3.551122 3.993445 3.074986 3.155201 3.298208 14 C 3.559568 4.220009 3.271444 3.751029 3.093762 15 C 3.271392 3.751014 3.559463 4.219902 3.723882 16 C 3.074869 3.155119 3.550976 3.993303 4.214828 17 H 4.183086 4.625425 3.412117 3.205093 3.518731 18 H 4.208673 5.019956 3.766898 4.302067 3.136480 19 H 3.766802 4.302015 4.208532 5.019822 4.186686 20 H 3.411901 3.204900 4.182874 4.625229 5.016332 21 C 3.285085 3.313641 3.285065 3.313604 4.061094 22 H 2.868383 2.669222 2.868348 2.669151 3.970066 23 H 4.345238 4.237156 4.345237 4.237155 5.109136 11 12 13 14 15 11 O 0.000000 12 O 5.326781 0.000000 13 C 5.006107 3.531189 0.000000 14 C 4.480779 3.496012 1.353775 0.000000 15 C 3.496041 4.480628 2.306108 1.474531 0.000000 16 C 3.531143 5.005953 2.363754 2.306109 1.353776 17 H 5.908221 3.396498 1.073566 2.191506 3.357372 18 H 5.013445 3.327485 2.186667 1.075178 2.246878 19 H 3.327467 5.013254 3.319838 2.246877 1.075178 20 H 3.396327 5.908028 3.394569 3.357372 2.191507 21 C 4.576115 4.576063 1.515164 2.345452 2.345452 22 H 4.513571 4.513486 2.191560 3.132277 3.132277 23 H 5.512625 5.512628 2.176036 3.083893 3.083892 16 17 18 19 20 16 C 0.000000 17 H 3.394569 0.000000 18 H 3.319838 2.687217 0.000000 19 H 2.186667 4.336213 2.639789 0.000000 20 H 1.073566 4.387324 4.336214 2.687218 0.000000 21 C 1.515164 2.271574 3.397005 3.397005 2.271575 22 H 2.191560 2.673805 4.139059 4.139061 2.673807 23 H 2.176035 2.678058 4.080368 4.080367 2.678058 21 22 23 21 C 0.000000 22 H 1.102902 0.000000 23 H 1.107515 1.772378 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0203975 0.8785725 0.6232250 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4611711514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000162 0.000000 0.000128 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673306599572E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.30D-07 Max=5.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.05D-07 Max=8.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.27D-08 Max=1.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081213 0.000003012 0.000049687 2 1 0.000027277 -0.000002052 0.000022862 3 6 -0.000081198 -0.000002862 0.000049685 4 1 0.000027283 0.000002021 0.000022862 5 6 -0.000493104 0.000020738 -0.000347604 6 6 -0.001382263 -0.000027197 -0.000954902 7 1 -0.000181104 0.000007086 -0.000101389 8 6 -0.001382252 0.000029015 -0.000954905 9 1 -0.000181118 -0.000006852 -0.000101388 10 6 -0.000493157 -0.000020053 -0.000347592 11 8 -0.000169493 0.000104287 -0.000153870 12 8 -0.000169632 -0.000103997 -0.000153786 13 6 0.000943871 0.000003901 0.000629940 14 6 0.000687140 0.000000564 0.000427532 15 6 0.000687427 -0.000001528 0.000427732 16 6 0.000944330 -0.000005200 0.000630283 17 1 0.000092617 -0.000000965 0.000062750 18 1 0.000046242 -0.000000642 0.000025903 19 1 0.000046283 0.000000574 0.000025936 20 1 0.000092690 0.000000845 0.000062806 21 6 0.000895700 -0.000000612 0.000593066 22 1 0.000052449 -0.000000054 0.000058660 23 1 0.000071226 -0.000000030 0.000025732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382263 RMS 0.000411654 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 = 0.000000149 at pt 68 Maximum DWI gradient std dev = 0.006394561 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 7.18493 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987783 0.668152 0.596841 2 1 0 -2.579308 1.268098 1.293048 3 6 0 -1.988642 -0.665615 0.596871 4 1 0 -2.580939 -1.264768 1.293104 5 6 0 -1.156196 -1.455925 -0.367679 6 6 0 -0.430303 -0.667042 -1.414445 7 1 0 0.100604 -1.267599 -2.156708 8 6 0 -0.429444 0.667484 -1.414476 9 1 0 0.102235 1.267324 -2.156766 10 6 0 -1.154322 1.457347 -0.367745 11 8 0 -1.081727 -2.661982 -0.306758 12 8 0 -1.078306 2.663310 -0.306882 13 6 0 2.071235 1.180622 0.361855 14 6 0 1.310081 0.736548 1.389407 15 6 0 1.309077 -0.738067 1.389423 16 6 0 2.069624 -1.183199 0.361879 17 1 0 2.280735 2.192205 0.069818 18 1 0 0.777121 1.319478 2.118852 19 1 0 0.775325 -1.320255 2.118881 20 1 0 2.277746 -2.195073 0.069863 21 6 0 2.653016 -0.001693 -0.385992 22 1 0 2.383543 -0.001520 -1.455672 23 1 0 3.759262 -0.002447 -0.337260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092951 0.000000 3 C 1.333767 2.138410 0.000000 4 H 2.138410 2.532866 1.092951 0.000000 5 C 2.476598 3.493360 1.499304 2.196505 0.000000 6 C 2.872936 3.961504 2.544369 3.509037 1.498325 7 H 3.961127 5.050991 3.508494 4.369427 2.194456 8 C 2.544369 3.509037 2.872936 3.961504 2.476453 9 H 3.508494 4.369426 3.961127 5.050991 3.492930 10 C 1.499304 2.196505 2.476599 3.493361 2.913273 11 O 3.567523 4.499740 2.371607 2.599885 1.209888 12 O 2.371607 2.599885 3.567523 4.499740 4.120420 13 C 4.097983 4.743661 4.466141 5.337591 4.230828 14 C 3.392455 3.926726 3.670933 4.376595 3.738558 15 C 3.670821 4.376474 3.392394 3.926693 3.111318 16 C 4.466011 5.337462 4.097881 4.743582 3.318516 17 H 4.562975 5.096105 5.164542 6.089579 5.031178 18 H 3.222645 3.456907 3.729137 4.317031 4.198025 19 H 3.728959 4.316843 3.222512 3.456805 3.151533 20 H 5.164348 6.089393 4.562789 5.095940 3.539736 21 C 4.790790 5.639926 4.790803 5.639948 4.077404 22 H 4.875424 5.813543 4.875444 5.813575 3.978539 23 H 5.860953 6.667058 5.860954 6.667060 5.125939 6 7 8 9 10 6 C 0.000000 7 H 1.092467 0.000000 8 C 1.334526 2.139253 0.000000 9 H 2.139254 2.534923 1.092467 0.000000 10 C 2.476452 3.492930 1.498325 2.194456 0.000000 11 O 2.372996 2.600870 3.569013 4.501526 4.120420 12 O 3.569013 4.501526 2.372996 2.600870 1.209888 13 C 3.581451 4.027447 3.109993 3.198113 3.318600 14 C 3.586167 4.249045 3.300375 3.783644 3.111337 15 C 3.300328 3.783631 3.586067 4.248943 3.738424 16 C 3.109884 3.198038 3.581313 4.027313 4.230680 17 H 4.210470 4.656247 3.445718 3.249453 3.539928 18 H 4.229459 5.042922 3.790158 4.328868 3.151610 19 H 3.790069 4.328821 4.229324 5.042794 4.197847 20 H 3.445515 3.249273 4.210269 4.656062 5.030980 21 C 3.317719 3.354514 3.317700 3.354479 4.077371 22 H 2.891772 2.703003 2.891740 2.702936 3.978488 23 H 4.376582 4.277474 4.376581 4.277472 5.125937 11 12 13 14 15 11 O 0.000000 12 O 5.325293 0.000000 13 C 5.015358 3.544740 0.000000 14 C 4.488623 3.506309 1.353669 0.000000 15 C 3.506341 4.488476 2.306111 1.474616 0.000000 16 C 3.544699 5.015210 2.363821 2.306111 1.353669 17 H 5.917017 3.412770 1.073535 2.191443 3.357376 18 H 5.019056 3.336567 2.186561 1.075148 2.246895 19 H 3.336555 5.018871 3.319775 2.246895 1.075148 20 H 3.412610 5.916832 3.394587 3.357376 2.191443 21 C 4.586036 4.585986 1.515128 2.345318 2.345318 22 H 4.517318 4.517237 2.190524 3.129143 3.129144 23 H 5.523516 5.523518 2.176660 3.086419 3.086418 16 17 18 19 20 16 C 0.000000 17 H 3.394587 0.000000 18 H 3.319775 2.687201 0.000000 19 H 2.186561 4.336161 2.639734 0.000000 20 H 1.073535 4.387279 4.336162 2.687201 0.000000 21 C 1.515128 2.271463 3.396869 3.396869 2.271464 22 H 2.190525 2.673970 4.135558 4.135560 2.673972 23 H 2.176659 2.677359 4.083275 4.083274 2.677358 21 22 23 21 C 0.000000 22 H 1.103100 0.000000 23 H 1.107319 1.772977 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0187264 0.8707611 0.6201213 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.8788714203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000171 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644505832304E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=8.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053247 0.000003307 0.000043941 2 1 0.000025875 -0.000002285 0.000018634 3 6 -0.000053231 -0.000003199 0.000043942 4 1 0.000025882 0.000002255 0.000018634 5 6 -0.000415755 0.000017890 -0.000300783 6 6 -0.001169489 -0.000026647 -0.000795275 7 1 -0.000155598 0.000007250 -0.000081129 8 6 -0.001169472 0.000028186 -0.000795276 9 1 -0.000155611 -0.000007048 -0.000081127 10 6 -0.000415799 -0.000017313 -0.000300775 11 8 -0.000166415 0.000087017 -0.000167023 12 8 -0.000166539 -0.000086742 -0.000166958 13 6 0.000784157 0.000003268 0.000528688 14 6 0.000606998 -0.000000325 0.000390536 15 6 0.000607237 -0.000000526 0.000390703 16 6 0.000784540 -0.000004347 0.000528975 17 1 0.000075268 -0.000000602 0.000051416 18 1 0.000043091 -0.000000420 0.000025887 19 1 0.000043125 0.000000357 0.000025914 20 1 0.000075328 0.000000505 0.000051463 21 6 0.000743654 -0.000000508 0.000497546 22 1 0.000046764 -0.000000047 0.000048625 23 1 0.000059237 -0.000000025 0.000023443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169489 RMS 0.000348738 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 = 0.000000133 at pt 68 Maximum DWI gradient std dev = 0.007442130 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29941 NET REACTION COORDINATE UP TO THIS POINT = 7.48434 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988509 0.668147 0.597631 2 1 0 -2.575454 1.268185 1.297624 3 6 0 -1.989367 -0.665609 0.597661 4 1 0 -2.577084 -1.264859 1.297681 5 6 0 -1.162599 -1.455669 -0.371949 6 6 0 -0.447628 -0.666979 -1.426478 7 1 0 0.075535 -1.267573 -2.174204 8 6 0 -0.446770 0.667443 -1.426508 9 1 0 0.077166 1.267330 -2.174262 10 6 0 -1.160726 1.457100 -0.372016 11 8 0 -1.083741 -2.661275 -0.308823 12 8 0 -1.080321 2.662607 -0.308946 13 6 0 2.082865 1.180642 0.369741 14 6 0 1.319346 0.736578 1.395420 15 6 0 1.318345 -0.738110 1.395438 16 6 0 2.081259 -1.183234 0.369769 17 1 0 2.293883 2.192169 0.078711 18 1 0 0.785075 1.319446 2.123911 19 1 0 0.783285 -1.320234 2.123945 20 1 0 2.290905 -2.195055 0.078764 21 6 0 2.663985 -0.001701 -0.378517 22 1 0 2.390848 -0.001527 -1.447444 23 1 0 3.770187 -0.002452 -0.332682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092950 0.000000 3 C 1.333756 2.138458 0.000000 4 H 2.138458 2.533045 1.092950 0.000000 5 C 2.476450 3.493281 1.499294 2.196552 0.000000 6 C 2.872959 3.961468 2.544425 3.509000 1.498415 7 H 3.961107 5.050882 3.508479 4.369255 2.194648 8 C 2.544425 3.509000 2.872959 3.961469 2.476309 9 H 3.508479 4.369254 3.961107 5.050882 3.492860 10 C 1.499295 2.196552 2.476451 3.493281 2.912769 11 O 3.567257 4.499615 2.371615 2.600174 1.209831 12 O 2.371615 2.600174 3.567257 4.499616 4.119579 13 C 4.109826 4.750638 4.477015 5.343844 4.246560 14 C 3.403388 3.932128 3.681050 4.381492 3.753611 15 C 3.680943 4.381376 3.403332 3.932098 3.129478 16 C 4.476891 5.343720 4.109729 4.750563 3.338710 17 H 4.575020 5.103914 5.175175 6.096167 5.045502 18 H 3.232103 3.461001 3.737300 4.320348 4.209990 19 H 3.737129 4.320167 3.231977 3.460905 3.167695 20 H 5.174991 6.095990 4.574843 5.103757 3.560411 21 C 4.800756 5.645687 4.800769 5.645708 4.093509 22 H 4.879504 5.814784 4.879522 5.814814 3.987255 23 H 5.871777 6.673797 5.871778 6.673800 5.142544 6 7 8 9 10 6 C 0.000000 7 H 1.092479 0.000000 8 C 1.334422 2.139192 0.000000 9 H 2.139192 2.534904 1.092479 0.000000 10 C 2.476309 3.492860 1.498414 2.194648 0.000000 11 O 2.372975 2.601149 3.568658 4.501279 4.119579 12 O 3.568658 4.501279 2.372975 2.601149 1.209831 13 C 3.611578 4.061377 3.144667 3.240724 3.338789 14 C 3.613208 4.278540 3.329748 3.816718 3.129494 15 C 3.329704 3.816707 3.613113 4.278443 3.753483 16 C 3.144566 3.240654 3.611447 4.061250 4.246419 17 H 4.237476 4.686845 3.478743 3.293182 3.560591 18 H 4.250964 5.066548 3.814187 4.356390 3.167765 19 H 3.814104 4.356348 4.250836 5.066426 4.209819 20 H 3.478553 3.293015 4.237287 4.686670 5.045314 21 C 3.350068 3.395143 3.350050 3.395110 4.093477 22 H 2.915512 2.737101 2.915481 2.737040 3.987206 23 H 4.407715 4.317660 4.407714 4.317658 5.142542 11 12 13 14 15 11 O 0.000000 12 O 5.323884 0.000000 13 C 5.024755 3.558451 0.000000 14 C 4.497186 3.517506 1.353577 0.000000 15 C 3.517540 4.497043 2.306112 1.474689 0.000000 16 C 3.558415 5.024613 2.363877 2.306112 1.353577 17 H 5.925745 3.428825 1.073506 2.191390 3.357377 18 H 5.025615 3.347024 2.186467 1.075118 2.246906 19 H 3.347019 5.025436 3.319716 2.246906 1.075118 20 H 3.428676 5.925568 3.394595 3.357377 2.191390 21 C 4.596047 4.595998 1.515098 2.345200 2.345200 22 H 4.521447 4.521371 2.189643 3.126466 3.126466 23 H 5.534485 5.534485 2.177192 3.088547 3.088546 16 17 18 19 20 16 C 0.000000 17 H 3.394595 0.000000 18 H 3.319717 2.687190 0.000000 19 H 2.186467 4.336111 2.639681 0.000000 20 H 1.073506 4.387225 4.336112 2.687190 0.000000 21 C 1.515098 2.271364 3.396745 3.396745 2.271365 22 H 2.189643 2.674108 4.132560 4.132561 2.674109 23 H 2.177191 2.676766 4.085726 4.085725 2.676765 21 22 23 21 C 0.000000 22 H 1.103272 0.000000 23 H 1.107151 1.773491 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0170318 0.8630065 0.6170056 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2983932577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000182 0.000000 0.000161 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.620211757223E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=5.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.03D-07 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027098 0.000003683 0.000040456 2 1 0.000025037 -0.000002560 0.000015017 3 6 -0.000027088 -0.000003614 0.000040457 4 1 0.000025043 0.000002531 0.000015017 5 6 -0.000347683 0.000016047 -0.000259033 6 6 -0.000980996 -0.000025735 -0.000657195 7 1 -0.000132645 0.000007324 -0.000063616 8 6 -0.000980976 0.000027028 -0.000657196 9 1 -0.000132657 -0.000007151 -0.000063614 10 6 -0.000347723 -0.000015565 -0.000259024 11 8 -0.000162845 0.000070999 -0.000174265 12 8 -0.000162956 -0.000070739 -0.000174220 13 6 0.000646254 0.000002765 0.000441300 14 6 0.000529844 -0.000000935 0.000352725 15 6 0.000530043 0.000000193 0.000352863 16 6 0.000646572 -0.000003656 0.000441538 17 1 0.000060708 -0.000000303 0.000041902 18 1 0.000039370 -0.000000244 0.000025150 19 1 0.000039398 0.000000187 0.000025173 20 1 0.000060758 0.000000224 0.000041941 21 6 0.000610338 -0.000000418 0.000413831 22 1 0.000040672 -0.000000040 0.000040137 23 1 0.000048630 -0.000000020 0.000020655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980996 RMS 0.000293435 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 = 0.000000119 at pt 68 Maximum DWI gradient std dev = 0.008704801 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 7.78374 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988893 0.668144 0.598536 2 1 0 -2.571074 1.268261 1.302428 3 6 0 -1.989751 -0.665604 0.598566 4 1 0 -2.572704 -1.264940 1.302484 5 6 0 -1.168987 -1.455437 -0.376300 6 6 0 -0.464876 -0.666921 -1.438349 7 1 0 0.050521 -1.267551 -2.191441 8 6 0 -0.464018 0.667408 -1.438379 9 1 0 0.052151 1.267340 -2.191498 10 6 0 -1.167115 1.456876 -0.376366 11 8 0 -1.086091 -2.660622 -0.311359 12 8 0 -1.082672 2.661958 -0.311482 13 6 0 2.094251 1.180657 0.377598 14 6 0 1.328954 0.736603 1.401851 15 6 0 1.327957 -0.738148 1.401872 16 6 0 2.092651 -1.183265 0.377631 17 1 0 2.306491 2.192130 0.087370 18 1 0 0.793712 1.319414 2.129632 19 1 0 0.791928 -1.320213 2.129670 20 1 0 2.303523 -2.195033 0.087431 21 6 0 2.674674 -0.001708 -0.371116 22 1 0 2.398245 -0.001535 -1.439348 23 1 0 3.780840 -0.002456 -0.327933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092950 0.000000 3 C 1.333748 2.138503 0.000000 4 H 2.138503 2.533202 1.092950 0.000000 5 C 2.476317 3.493208 1.499284 2.196594 0.000000 6 C 2.872964 3.961421 2.544458 3.508950 1.498491 7 H 3.961072 5.050764 3.508445 4.369076 2.194820 8 C 2.544458 3.508950 2.872965 3.961421 2.476179 9 H 3.508445 4.369076 3.961072 5.050764 3.492798 10 C 1.499284 2.196594 2.476317 3.493209 2.912313 11 O 3.567022 4.499512 2.371637 2.600468 1.209778 12 O 2.371637 2.600468 3.567022 4.499512 4.118809 13 C 4.121109 4.756914 4.487379 5.349470 4.262168 14 C 3.414397 3.937354 3.691240 4.386227 3.769161 15 C 3.691137 4.386115 3.414344 3.937327 3.148194 16 C 4.487261 5.349351 4.121018 4.756844 3.358686 17 H 4.586300 5.110825 5.185138 6.101998 5.059514 18 H 3.242113 3.465352 3.745948 4.323866 4.222757 19 H 3.745785 4.323692 3.241995 3.465262 3.184865 20 H 5.184963 6.101829 4.586133 5.110677 3.580556 21 C 4.810175 5.650791 4.810188 5.650812 4.109390 22 H 4.883484 5.815827 4.883502 5.815855 3.996129 23 H 5.881995 6.679791 5.881997 6.679794 5.158903 6 7 8 9 10 6 C 0.000000 7 H 1.092491 0.000000 8 C 1.334330 2.139140 0.000000 9 H 2.139140 2.534891 1.092491 0.000000 10 C 2.476179 3.492797 1.498491 2.194820 0.000000 11 O 2.372942 2.601392 3.568324 4.501045 4.118809 12 O 3.568324 4.501045 2.372942 2.601392 1.209777 13 C 3.641475 4.095182 3.178984 3.282978 3.358759 14 C 3.640665 4.308453 3.359530 3.850203 3.148207 15 C 3.359490 3.850195 3.640575 4.308361 3.769038 16 C 3.178890 3.282915 3.641352 4.095062 4.262034 17 H 4.264091 4.717178 3.511183 3.336244 3.580724 18 H 4.273179 5.090814 3.838971 4.384608 3.184928 19 H 3.838894 4.384571 4.273057 5.090698 4.222594 20 H 3.511006 3.336090 4.263913 4.717014 5.059336 21 C 3.382052 3.435422 3.382035 3.435390 4.109360 22 H 2.939423 2.771326 2.939394 2.771269 3.996084 23 H 4.438541 4.357569 4.438539 4.357566 5.158901 11 12 13 14 15 11 O 0.000000 12 O 5.322581 0.000000 13 C 5.034348 3.572383 0.000000 14 C 4.506514 3.529651 1.353497 0.000000 15 C 3.529687 4.506377 2.306113 1.474752 0.000000 16 C 3.572351 5.034212 2.363923 2.306113 1.353498 17 H 5.934459 3.444742 1.073479 2.191346 3.357376 18 H 5.033168 3.358910 2.186384 1.075089 2.246912 19 H 3.358910 5.032995 3.319661 2.246912 1.075089 20 H 3.444603 5.934291 3.394595 3.357377 2.191346 21 C 4.606165 4.606118 1.515075 2.345097 2.345096 22 H 4.525892 4.525821 2.188900 3.124203 3.124203 23 H 5.545552 5.545550 2.177640 3.090325 3.090324 16 17 18 19 20 16 C 0.000000 17 H 3.394595 0.000000 18 H 3.319662 2.687186 0.000000 19 H 2.186384 4.336064 2.639628 0.000000 20 H 1.073479 4.387164 4.336064 2.687186 0.000000 21 C 1.515075 2.271275 3.396634 3.396634 2.271276 22 H 2.188901 2.674220 4.130018 4.130019 2.674221 23 H 2.177640 2.676264 4.087775 4.087774 2.676264 21 22 23 21 C 0.000000 22 H 1.103419 0.000000 23 H 1.107009 1.773926 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0153055 0.8553253 0.6138863 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7207296681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000195 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599874795523E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.79D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=5.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.03D-07 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-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 -0.000002896 0.000004185 0.000038644 2 1 0.000024664 -0.000002895 0.000011821 3 6 -0.000002889 -0.000004152 0.000038644 4 1 0.000024670 0.000002866 0.000011821 5 6 -0.000287945 0.000015065 -0.000221583 6 6 -0.000814732 -0.000024535 -0.000538071 7 1 -0.000112158 0.000007335 -0.000048599 8 6 -0.000814711 0.000025610 -0.000538071 9 1 -0.000112168 -0.000007188 -0.000048597 10 6 -0.000287980 -0.000014663 -0.000221577 11 8 -0.000158613 0.000056157 -0.000176617 12 8 -0.000158709 -0.000055910 -0.000176585 13 6 0.000527369 0.000002357 0.000366028 14 6 0.000456251 -0.000001315 0.000314578 15 6 0.000456417 0.000000674 0.000314695 16 6 0.000527631 -0.000003086 0.000366224 17 1 0.000048508 -0.000000078 0.000033945 18 1 0.000035264 -0.000000109 0.000023808 19 1 0.000035286 0.000000058 0.000023827 20 1 0.000048548 0.000000016 0.000033976 21 6 0.000494361 -0.000000340 0.000341018 22 1 0.000034512 -0.000000034 0.000032989 23 1 0.000039318 -0.000000017 0.000017680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814732 RMS 0.000244962 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 = 0.000000116 at pt 37 Maximum DWI gradient std dev = 0.010258207 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 8.08314 # 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 -1.988821 0.668141 0.599615 2 1 0 -2.565989 1.268326 1.307567 3 6 0 -1.989679 -0.665601 0.599645 4 1 0 -2.567619 -1.265011 1.307623 5 6 0 -1.175342 -1.455233 -0.380740 6 6 0 -0.482008 -0.666870 -1.450058 7 1 0 0.025625 -1.267530 -2.208402 8 6 0 -0.481150 0.667379 -1.450088 9 1 0 0.027255 1.267352 -2.208459 10 6 0 -1.173470 1.456681 -0.380806 11 8 0 -1.088844 -2.660040 -0.314423 12 8 0 -1.085426 2.661380 -0.314545 13 6 0 2.105373 1.180669 0.385446 14 6 0 1.338861 0.736624 1.408701 15 6 0 1.337867 -0.738183 1.408725 16 6 0 2.103779 -1.183293 0.385482 17 1 0 2.318564 2.192089 0.095825 18 1 0 0.802980 1.319380 2.136014 19 1 0 0.801202 -1.320193 2.136057 20 1 0 2.315606 -2.195008 0.095894 21 6 0 2.685033 -0.001715 -0.363793 22 1 0 2.405594 -0.001543 -1.431370 23 1 0 3.791172 -0.002460 -0.323099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092951 0.000000 3 C 1.333742 2.138542 0.000000 4 H 2.138542 2.533338 1.092951 0.000000 5 C 2.476199 3.493144 1.499272 2.196631 0.000000 6 C 2.872960 3.961371 2.544476 3.508896 1.498556 7 H 3.961032 5.050650 3.508403 4.368908 2.194972 8 C 2.544476 3.508896 2.872960 3.961371 2.476063 9 H 3.508404 4.368908 3.961032 5.050650 3.492744 10 C 1.499272 2.196631 2.476199 3.493144 2.911914 11 O 3.566821 4.499430 2.371669 2.600753 1.209728 12 O 2.371669 2.600753 3.566822 4.499430 4.118126 13 C 4.131704 4.762312 4.497115 5.354308 4.277629 14 C 3.425313 3.942180 3.701348 4.390597 3.785175 15 C 3.701250 4.390490 3.425264 3.942155 3.167422 16 C 4.497003 5.354196 4.131618 4.762246 3.378415 17 H 4.596714 5.116689 5.194341 6.106945 5.073209 18 H 3.252504 3.469709 3.754933 4.327383 4.236306 19 H 3.754777 4.327216 3.252394 3.469625 3.203003 20 H 5.194175 6.106784 4.596556 5.116549 3.600162 21 C 4.818897 5.655057 4.818909 5.655077 4.124984 22 H 4.887153 5.816441 4.887169 5.816467 4.005015 23 H 5.891471 6.684869 5.891473 6.684872 5.174953 6 7 8 9 10 6 C 0.000000 7 H 1.092506 0.000000 8 C 1.334249 2.139097 0.000000 9 H 2.139097 2.534883 1.092506 0.000000 10 C 2.476063 3.492744 1.498556 2.194972 0.000000 11 O 2.372898 2.601592 3.568017 4.500829 4.118126 12 O 3.568017 4.500828 2.372898 2.601592 1.209728 13 C 3.671105 4.128810 3.212904 3.324820 3.378482 14 C 3.668496 4.338739 3.389677 3.884048 3.167432 15 C 3.389641 3.884043 3.668411 4.338651 3.785058 16 C 3.212818 3.324764 3.670990 4.128697 4.277502 17 H 4.290291 4.747209 3.543019 3.378603 3.600320 18 H 4.296079 5.115695 3.864482 4.413491 3.203059 19 H 3.864412 4.413458 4.295964 5.115584 4.236149 20 H 3.542855 3.378462 4.290125 4.747055 5.073040 21 C 3.413583 3.475243 3.413567 3.475213 4.124955 22 H 2.963318 2.805486 2.963292 2.805434 4.004973 23 H 4.468954 4.397057 4.468952 4.397053 5.174950 11 12 13 14 15 11 O 0.000000 12 O 5.321421 0.000000 13 C 5.044193 3.586599 0.000000 14 C 4.516662 3.542799 1.353429 0.000000 15 C 3.542837 4.516529 2.306113 1.474808 0.000000 16 C 3.586571 5.044063 2.363962 2.306113 1.353429 17 H 5.943222 3.460604 1.073453 2.191310 3.357375 18 H 5.041768 3.372281 2.186312 1.075061 2.246914 19 H 3.372286 5.041601 3.319610 2.246913 1.075061 20 H 3.460476 5.943062 3.394589 3.357375 2.191310 21 C 4.616413 4.616368 1.515056 2.345007 2.345007 22 H 4.530593 4.530527 2.188281 3.122310 3.122310 23 H 5.556740 5.556737 2.178015 3.091798 3.091797 16 17 18 19 20 16 C 0.000000 17 H 3.394589 0.000000 18 H 3.319610 2.687189 0.000000 19 H 2.186312 4.336018 2.639574 0.000000 20 H 1.073453 4.387098 4.336019 2.687189 0.000000 21 C 1.515056 2.271194 3.396535 3.396535 2.271194 22 H 2.188282 2.674307 4.127886 4.127887 2.674309 23 H 2.178015 2.675840 4.089474 4.089473 2.675840 21 22 23 21 C 0.000000 22 H 1.103543 0.000000 23 H 1.106888 1.774286 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0135369 0.8477391 0.6107742 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1472103883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000210 0.000000 0.000202 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.583000709668E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.16D-07 Max=5.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.23D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019235 0.000004917 0.000037892 2 1 0.000024717 -0.000003323 0.000008879 3 6 0.000019239 -0.000004916 0.000037893 4 1 0.000024723 0.000003293 0.000008878 5 6 -0.000235773 0.000015024 -0.000187816 6 6 -0.000668874 -0.000023127 -0.000435698 7 1 -0.000093978 0.000007306 -0.000035794 8 6 -0.000668851 0.000024012 -0.000435697 9 1 -0.000093989 -0.000007183 -0.000035793 10 6 -0.000235807 -0.000014696 -0.000187810 11 8 -0.000153497 0.000042370 -0.000174841 12 8 -0.000153578 -0.000042135 -0.000174820 13 6 0.000425058 0.000001988 0.000301307 14 6 0.000386737 -0.000001524 0.000276661 15 6 0.000386871 0.000000980 0.000276756 16 6 0.000425274 -0.000002578 0.000301467 17 1 0.000038307 0.000000081 0.000027312 18 1 0.000030941 -0.000000011 0.000021987 19 1 0.000030960 -0.000000034 0.000022003 20 1 0.000038340 -0.000000131 0.000027338 21 6 0.000394197 -0.000000273 0.000278171 22 1 0.000028550 -0.000000028 0.000026993 23 1 0.000031197 -0.000000013 0.000014734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668874 RMS 0.000202640 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 = 0.000000096 at pt 45 Maximum DWI gradient std dev = 0.012227105 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29939 NET REACTION COORDINATE UP TO THIS POINT = 8.38253 # 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 -1.988146 0.668139 0.600942 2 1 0 -2.559969 1.268378 1.313177 3 6 0 -1.989004 -0.665599 0.600972 4 1 0 -2.561599 -1.265070 1.313233 5 6 0 -1.181639 -1.455062 -0.385277 6 6 0 -0.498973 -0.666823 -1.461605 7 1 0 0.000924 -1.267509 -2.225073 8 6 0 -0.498116 0.667355 -1.461635 9 1 0 0.002553 1.267364 -2.225130 10 6 0 -1.179768 1.456519 -0.385343 11 8 0 -1.092077 -2.659551 -0.318084 12 8 0 -1.088661 2.660896 -0.318206 13 6 0 2.116199 1.180677 0.393299 14 6 0 1.349004 0.736641 1.415969 15 6 0 1.348014 -0.738215 1.415994 16 6 0 2.114611 -1.183316 0.393339 17 1 0 2.330092 2.192046 0.104109 18 1 0 0.812806 1.319345 2.143049 19 1 0 0.811035 -1.320172 2.143096 20 1 0 2.327145 -2.194982 0.104185 21 6 0 2.694997 -0.001722 -0.356550 22 1 0 2.412748 -0.001550 -1.423495 23 1 0 3.801123 -0.002465 -0.318257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092953 0.000000 3 C 1.333738 2.138575 0.000000 4 H 2.138575 2.533449 1.092953 0.000000 5 C 2.476098 3.493088 1.499259 2.196662 0.000000 6 C 2.872953 3.961328 2.544488 3.508853 1.498611 7 H 3.960997 5.050555 3.508367 4.368768 2.195103 8 C 2.544488 3.508853 2.872954 3.961329 2.475965 9 H 3.508367 4.368768 3.960997 5.050555 3.492702 10 C 1.499259 2.196662 2.476099 3.493089 2.911582 11 O 3.566661 4.499372 2.371706 2.601013 1.209682 12 O 2.371706 2.601012 3.566661 4.499372 4.117554 13 C 4.141432 4.766594 4.506058 5.358148 4.292905 14 C 3.435918 3.946313 3.711172 4.394340 3.801606 15 C 3.711079 4.394237 3.435873 3.946290 3.187098 16 C 4.505952 5.358041 4.141352 4.766532 3.397845 17 H 4.606117 5.121299 5.202653 6.110832 5.086566 18 H 3.263051 3.473745 3.764060 4.330636 4.250598 19 H 3.763912 4.330476 3.262948 3.473668 3.222052 20 H 5.202496 6.110680 4.605969 5.121166 3.619201 21 C 4.826732 5.658252 4.826743 5.658271 4.140209 22 H 4.890265 5.816357 4.890281 5.816381 4.013752 23 H 5.900023 6.688805 5.900025 6.688808 5.190611 6 7 8 9 10 6 C 0.000000 7 H 1.092522 0.000000 8 C 1.334178 2.139060 0.000000 9 H 2.139060 2.534874 1.092522 0.000000 10 C 2.475965 3.492702 1.498611 2.195103 0.000000 11 O 2.372842 2.601737 3.567745 4.500633 4.117554 12 O 3.567745 4.500633 2.372842 2.601737 1.209682 13 C 3.700412 4.162196 3.246370 3.366182 3.397907 14 C 3.696642 4.369339 3.420125 3.918188 3.187105 15 C 3.420093 3.918185 3.696562 4.369256 3.801494 16 C 3.246291 3.366132 3.700305 4.162091 4.292786 17 H 4.316040 4.776886 3.574213 3.420209 3.619348 18 H 4.319625 5.141153 3.890676 4.442995 3.222101 19 H 3.890612 4.442967 4.319517 5.141049 4.250449 20 H 3.574061 3.420081 4.315885 4.776743 5.086407 21 C 3.444555 3.514489 3.444539 3.514460 4.140182 22 H 2.986998 2.839379 2.986974 2.839331 4.013713 23 H 4.498827 4.435966 4.498825 4.435962 5.190607 11 12 13 14 15 11 O 0.000000 12 O 5.320448 0.000000 13 C 5.054350 3.601168 0.000000 14 C 4.527686 3.557011 1.353370 0.000000 15 C 3.557051 4.527558 2.306114 1.474856 0.000000 16 C 3.601145 5.054227 2.363994 2.306114 1.353370 17 H 5.952099 3.476498 1.073428 2.191281 3.357372 18 H 5.051473 3.387199 2.186250 1.075034 2.246911 19 H 3.387209 5.051312 3.319562 2.246910 1.075034 20 H 3.476380 5.951948 3.394578 3.357373 2.191281 21 C 4.626821 4.626778 1.515040 2.344931 2.344930 22 H 4.535493 4.535432 2.187771 3.120742 3.120742 23 H 5.568080 5.568076 2.178326 3.093008 3.093008 16 17 18 19 20 16 C 0.000000 17 H 3.394578 0.000000 18 H 3.319562 2.687199 0.000000 19 H 2.186250 4.335975 2.639517 0.000000 20 H 1.073428 4.387029 4.335975 2.687200 0.000000 21 C 1.515040 2.271119 3.396448 3.396447 2.271119 22 H 2.187771 2.674373 4.126114 4.126114 2.674374 23 H 2.178326 2.675482 4.090873 4.090873 2.675481 21 22 23 21 C 0.000000 22 H 1.103647 0.000000 23 H 1.106788 1.774581 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0117131 0.8402772 0.6076846 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5797028556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000227 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.569143501053E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.76D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.02D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.22D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-09 Max=2.41D-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 0.000039168 0.000005979 0.000037664 2 1 0.000025139 -0.000003878 0.000005956 3 6 0.000039160 -0.000006008 0.000037659 4 1 0.000025144 0.000003849 0.000005955 5 6 -0.000190448 0.000015454 -0.000157140 6 6 -0.000541672 -0.000021461 -0.000348085 7 1 -0.000078010 0.000007227 -0.000025032 8 6 -0.000541643 0.000022181 -0.000348080 9 1 -0.000078020 -0.000007126 -0.000025031 10 6 -0.000190477 -0.000015188 -0.000157136 11 8 -0.000147341 0.000030091 -0.000169572 12 8 -0.000147406 -0.000029869 -0.000169565 13 6 0.000337201 0.000001627 0.000245767 14 6 0.000321776 -0.000001584 0.000239554 15 6 0.000321891 0.000001133 0.000239638 16 6 0.000337367 -0.000002100 0.000245892 17 1 0.000029786 0.000000184 0.000021803 18 1 0.000026554 0.000000048 0.000019813 19 1 0.000026570 -0.000000086 0.000019826 20 1 0.000029814 -0.000000223 0.000021826 21 6 0.000308310 -0.000000213 0.000224339 22 1 0.000022972 -0.000000023 0.000021981 23 1 0.000024166 -0.000000013 0.000011967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541672 RMS 0.000165874 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 = 0.000000091 at pt 47 Maximum DWI gradient std dev = 0.014813435 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 8.68190 # 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 -1.986679 0.668137 0.602610 2 1 0 -2.552723 1.268415 1.319421 3 6 0 -1.987537 -0.665598 0.602640 4 1 0 -2.554353 -1.265115 1.319477 5 6 0 -1.187839 -1.454931 -0.389917 6 6 0 -0.515710 -0.666781 -1.472985 7 1 0 -0.023502 -1.267486 -2.241443 8 6 0 -0.514852 0.667335 -1.473015 9 1 0 -0.021873 1.267372 -2.241500 10 6 0 -1.185968 1.456397 -0.389983 11 8 0 -1.095884 -2.659183 -0.322427 12 8 0 -1.092468 2.660533 -0.322549 13 6 0 2.126671 1.180683 0.401171 14 6 0 1.359301 0.736656 1.423646 15 6 0 1.358314 -0.738243 1.423675 16 6 0 2.125088 -1.183337 0.401216 17 1 0 2.341041 2.192003 0.112249 18 1 0 0.823098 1.319307 2.150726 19 1 0 0.821332 -1.320148 2.150777 20 1 0 2.338105 -2.194954 0.112333 21 6 0 2.704487 -0.001729 -0.349389 22 1 0 2.419544 -0.001558 -1.415707 23 1 0 3.810609 -0.002469 -0.313476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092958 0.000000 3 C 1.333735 2.138601 0.000000 4 H 2.138601 2.533531 1.092958 0.000000 5 C 2.476020 3.493045 1.499245 2.196684 0.000000 6 C 2.872951 3.961305 2.544503 3.508834 1.498657 7 H 3.960977 5.050495 3.508348 4.368680 2.195214 8 C 2.544503 3.508834 2.872952 3.961305 2.475888 9 H 3.508348 4.368680 3.960977 5.050496 3.492674 10 C 1.499245 2.196684 2.476020 3.493045 2.911329 11 O 3.566548 4.499341 2.371745 2.601231 1.209641 12 O 2.371745 2.601231 3.566548 4.499341 4.117120 13 C 4.150051 4.769445 4.513983 5.360709 4.307929 14 C 3.445922 3.949375 3.720442 4.397116 3.818375 15 C 3.720354 4.397017 3.445880 3.949356 3.207125 16 C 4.513883 5.360607 4.149976 4.769387 3.416890 17 H 4.614303 5.124374 5.209890 6.113424 5.099539 18 H 3.273459 3.477043 3.773074 4.333288 4.265575 19 H 3.772933 4.333136 3.273364 3.476972 3.241923 20 H 5.209742 6.113279 4.614164 5.124250 3.637604 21 C 4.833432 5.660076 4.833443 5.660094 4.154954 22 H 4.892535 5.815256 4.892549 5.815278 4.022157 23 H 5.907409 6.691300 5.907411 6.691304 5.205763 6 7 8 9 10 6 C 0.000000 7 H 1.092540 0.000000 8 C 1.334116 2.139027 0.000000 9 H 2.139027 2.534858 1.092540 0.000000 10 C 2.475888 3.492673 1.498657 2.195213 0.000000 11 O 2.372773 2.601816 3.567516 4.500463 4.117120 12 O 3.567516 4.500464 2.372773 2.601816 1.209641 13 C 3.729311 4.195258 3.279290 3.406973 3.416945 14 C 3.725020 4.400183 3.450783 3.952544 3.207128 15 C 3.450755 3.952544 3.724945 4.400104 3.818268 16 C 3.279218 3.406930 3.729211 4.195160 4.307817 17 H 4.341272 4.806142 3.604692 3.460989 3.637739 18 H 4.343758 5.167144 3.917484 4.473066 3.241965 19 H 3.917426 4.473044 4.343656 5.167045 4.265434 20 H 3.604554 3.460874 4.341128 4.806010 5.099390 21 C 3.474829 3.553018 3.474814 3.552991 4.154927 22 H 3.010235 2.872784 3.010213 2.872740 4.022121 23 H 4.528003 4.474119 4.528000 4.474114 5.205759 11 12 13 14 15 11 O 0.000000 12 O 5.319716 0.000000 13 C 5.064881 3.616155 0.000000 14 C 4.539650 3.572348 1.353319 0.000000 15 C 3.572389 4.539527 2.306115 1.474900 0.000000 16 C 3.616135 5.064764 2.364021 2.306115 1.353319 17 H 5.961158 3.492500 1.073405 2.191258 3.357370 18 H 5.062347 3.403728 2.186197 1.075007 2.246903 19 H 3.403743 5.062193 3.319516 2.246903 1.075007 20 H 3.492392 5.961015 3.394563 3.357371 2.191258 21 C 4.637414 4.637373 1.515028 2.344865 2.344865 22 H 4.540535 4.540479 2.187354 3.119455 3.119456 23 H 5.579595 5.579590 2.178582 3.093996 3.093996 16 17 18 19 20 16 C 0.000000 17 H 3.394563 0.000000 18 H 3.319517 2.687217 0.000000 19 H 2.186198 4.335934 2.639456 0.000000 20 H 1.073405 4.386958 4.335934 2.687218 0.000000 21 C 1.515028 2.271048 3.396371 3.396371 2.271049 22 H 2.187354 2.674420 4.124654 4.124654 2.674421 23 H 2.178582 2.675178 4.092017 4.092017 2.675178 21 22 23 21 C 0.000000 22 H 1.103734 0.000000 23 H 1.106705 1.774817 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0098181 0.8329812 0.6046392 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.0209354010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000247 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.557898714624E-02 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.01D-07 Max=8.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=2.38D-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 0.000056732 0.000007555 0.000037313 2 1 0.000025952 -0.000004613 0.000002838 3 6 0.000056747 -0.000007607 0.000037327 4 1 0.000025962 0.000004581 0.000002841 5 6 -0.000151475 0.000016365 -0.000129068 6 6 -0.000431636 -0.000019615 -0.000273596 7 1 -0.000064087 0.000007107 -0.000016039 8 6 -0.000431631 0.000020188 -0.000273606 9 1 -0.000064098 -0.000007023 -0.000016040 10 6 -0.000151516 -0.000016150 -0.000129076 11 8 -0.000139919 0.000019535 -0.000161207 12 8 -0.000139953 -0.000019328 -0.000161192 13 6 0.000261965 0.000001261 0.000198259 14 6 0.000261820 -0.000001538 0.000203841 15 6 0.000261905 0.000001168 0.000203906 16 6 0.000262106 -0.000001630 0.000198364 17 1 0.000022684 0.000000239 0.000017233 18 1 0.000022234 0.000000072 0.000017404 19 1 0.000022248 -0.000000103 0.000017414 20 1 0.000022704 -0.000000268 0.000017248 21 6 0.000235239 -0.000000169 0.000178542 22 1 0.000017903 -0.000000019 0.000017817 23 1 0.000018113 -0.000000007 0.000009476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431636 RMS 0.000134169 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 = 0.000000077 at pt 63 Maximum DWI gradient std dev = 0.018399899 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29935 NET REACTION COORDINATE UP TO THIS POINT = 8.98125 # 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 -1.984172 0.668135 0.604732 2 1 0 -2.543880 1.268434 1.326497 3 6 0 -1.985029 -0.665598 0.604762 4 1 0 -2.545508 -1.265145 1.326554 5 6 0 -1.193880 -1.454849 -0.394663 6 6 0 -0.532130 -0.666742 -1.484188 7 1 0 -0.047547 -1.267455 -2.257498 8 6 0 -0.531273 0.667318 -1.484219 9 1 0 -0.045918 1.267373 -2.257556 10 6 0 -1.192010 1.456323 -0.394730 11 8 0 -1.100364 -2.658966 -0.327549 12 8 0 -1.096949 2.660322 -0.327671 13 6 0 2.136694 1.180688 0.409071 14 6 0 1.369632 0.736668 1.431724 15 6 0 1.368649 -0.738270 1.431755 16 6 0 2.135116 -1.183356 0.409121 17 1 0 2.351340 2.191960 0.120268 18 1 0 0.833726 1.319266 2.159026 19 1 0 0.831967 -1.320122 2.159082 20 1 0 2.348414 -2.194925 0.120359 21 6 0 2.713387 -0.001735 -0.342315 22 1 0 2.425798 -0.001565 -1.407997 23 1 0 3.819517 -0.002472 -0.308821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092967 0.000000 3 C 1.333733 2.138620 0.000000 4 H 2.138620 2.533579 1.092967 0.000000 5 C 2.475967 3.493016 1.499228 2.196697 0.000000 6 C 2.872962 3.961312 2.544530 3.508853 1.498696 7 H 3.960984 5.050489 3.508363 4.368667 2.195302 8 C 2.544530 3.508853 2.872962 3.961313 2.475837 9 H 3.508363 4.368667 3.960984 5.050489 3.492660 10 C 1.499229 2.196697 2.475967 3.493016 2.911172 11 O 3.566492 4.499342 2.371783 2.601391 1.209606 12 O 2.371783 2.601391 3.566492 4.499342 4.116857 13 C 4.157226 4.770444 4.520583 5.361612 4.322588 14 C 3.454941 3.950877 3.728803 4.398482 3.835366 15 C 3.728720 4.398389 3.454903 3.950859 3.227358 16 C 4.520489 5.361517 4.157156 4.770390 3.435403 17 H 4.620976 5.125531 5.215791 6.114395 5.112040 18 H 3.283345 3.479068 3.781640 4.334907 4.281148 19 H 3.781509 4.334762 3.283257 3.479003 3.262487 20 H 5.215653 6.114259 4.620846 5.125414 3.655244 21 C 4.838666 5.660135 4.838676 5.660151 4.169055 22 H 4.893609 5.812749 4.893622 5.812769 4.030005 23 H 5.913299 6.691957 5.913301 6.691960 5.220241 6 7 8 9 10 6 C 0.000000 7 H 1.092560 0.000000 8 C 1.334060 2.138995 0.000000 9 H 2.138995 2.534829 1.092560 0.000000 10 C 2.475837 3.492660 1.498696 2.195302 0.000000 11 O 2.372690 2.601813 3.567339 4.500324 4.116857 12 O 3.567339 4.500324 2.372690 2.601813 1.209606 13 C 3.757666 4.227873 3.311517 3.447058 3.435453 14 C 3.753506 4.431170 3.481519 3.987006 3.227359 15 C 3.481494 3.987008 3.753436 4.431097 3.835265 16 C 3.311452 3.447020 3.757574 4.227783 4.322482 17 H 4.365874 4.834872 3.634332 3.500822 3.655368 18 H 4.368387 5.193598 3.944806 4.503628 3.262524 19 H 3.944754 4.503610 4.368293 5.193506 4.281015 20 H 3.634206 3.500719 4.365742 4.834751 5.111901 21 C 3.504211 3.590645 3.504197 3.590620 4.169030 22 H 3.032755 2.905437 3.032735 2.905398 4.029973 23 H 4.556267 4.511286 4.556265 4.511282 5.220236 11 12 13 14 15 11 O 0.000000 12 O 5.319289 0.000000 13 C 5.075834 3.631604 0.000000 14 C 4.552609 3.588863 1.353275 0.000000 15 C 3.588905 4.552492 2.306117 1.474939 0.000000 16 C 3.631588 5.075724 2.364045 2.306117 1.353275 17 H 5.970450 3.508662 1.073383 2.191242 3.357369 18 H 5.074454 3.421929 2.186154 1.074982 2.246892 19 H 3.421949 5.074307 3.319473 2.246892 1.074982 20 H 3.508564 5.970317 3.394547 3.357369 2.191242 21 C 4.648203 4.648164 1.515019 2.344809 2.344809 22 H 4.545653 4.545601 2.187016 3.118410 3.118411 23 H 5.591290 5.591285 2.178791 3.094795 3.094795 16 17 18 19 20 16 C 0.000000 17 H 3.394546 0.000000 18 H 3.319474 2.687245 0.000000 19 H 2.186154 4.335895 2.639389 0.000000 20 H 1.073383 4.386886 4.335895 2.687245 0.000000 21 C 1.515019 2.270982 3.396304 3.396304 2.270982 22 H 2.187016 2.674451 4.123462 4.123463 2.674451 23 H 2.178791 2.674919 4.092946 4.092946 2.674918 21 22 23 21 C 0.000000 22 H 1.103805 0.000000 23 H 1.106637 1.775004 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0078335 0.8259114 0.6016703 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.4750149607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000269 0.000000 0.000288 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.548897119370E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.07D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.00D-07 Max=8.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.20D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071788 0.000009887 0.000036212 2 1 0.000027194 -0.000005608 -0.000000752 3 6 0.000071773 -0.000009961 0.000036207 4 1 0.000027203 0.000005574 -0.000000756 5 6 -0.000118510 0.000017425 -0.000103071 6 6 -0.000337495 -0.000017599 -0.000210796 7 1 -0.000052075 0.000006942 -0.000008647 8 6 -0.000337471 0.000018049 -0.000210796 9 1 -0.000052084 -0.000006874 -0.000008642 10 6 -0.000118538 -0.000017254 -0.000103065 11 8 -0.000130974 0.000011341 -0.000149998 12 8 -0.000131024 -0.000011150 -0.000150000 13 6 0.000197857 0.000000863 0.000157771 14 6 0.000207284 -0.000001416 0.000170086 15 6 0.000207354 0.000001119 0.000170135 16 6 0.000197979 -0.000001144 0.000157858 17 1 0.000016786 0.000000250 0.000013461 18 1 0.000018121 0.000000071 0.000014881 19 1 0.000018130 -0.000000096 0.000014888 20 1 0.000016802 -0.000000274 0.000013473 21 6 0.000173556 -0.000000130 0.000139881 22 1 0.000013410 -0.000000013 0.000014380 23 1 0.000012935 -0.000000003 0.000007290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337495 RMS 0.000107101 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 = 0.000000068 at pt 24 Maximum DWI gradient std dev = 0.023662709 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29931 NET REACTION COORDINATE UP TO THIS POINT = 9.28056 # 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 -1.980312 0.668132 0.607445 2 1 0 -2.532977 1.268432 1.334636 3 6 0 -1.981169 -0.665599 0.607475 4 1 0 -2.534605 -1.265156 1.334692 5 6 0 -1.199672 -1.454823 -0.399511 6 6 0 -0.548114 -0.666707 -1.495197 7 1 0 -0.071073 -1.267415 -2.273218 8 6 0 -0.547257 0.667304 -1.495227 9 1 0 -0.069445 1.267364 -2.273275 10 6 0 -1.197803 1.456306 -0.399577 11 8 0 -1.105615 -2.658934 -0.333555 12 8 0 -1.102202 2.660298 -0.333676 13 6 0 2.146118 1.180692 0.416994 14 6 0 1.379833 0.736678 1.440181 15 6 0 1.378852 -0.738295 1.440214 16 6 0 2.144546 -1.183373 0.417047 17 1 0 2.360855 2.191917 0.128171 18 1 0 0.844520 1.319221 2.167928 19 1 0 0.842767 -1.320093 2.167989 20 1 0 2.357940 -2.194896 0.128270 21 6 0 2.721525 -0.001741 -0.335348 22 1 0 2.431271 -0.001572 -1.400368 23 1 0 3.827672 -0.002476 -0.304368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092980 0.000000 3 C 1.333732 2.138629 0.000000 4 H 2.138629 2.533589 1.092980 0.000000 5 C 2.475944 3.493005 1.499211 2.196698 0.000000 6 C 2.872993 3.961363 2.544578 3.508926 1.498727 7 H 3.961030 5.050555 3.508425 4.368755 2.195367 8 C 2.544578 3.508926 2.872993 3.961363 2.475815 9 H 3.508425 4.368755 3.961030 5.050555 3.492665 10 C 1.499211 2.196698 2.475944 3.493006 2.911129 11 O 3.566503 4.499381 2.371816 2.601476 1.209578 12 O 2.371816 2.601476 3.566503 4.499381 4.116802 13 C 4.162501 4.769035 4.525436 5.360365 4.336695 14 C 3.462473 3.950188 3.735788 4.397873 3.852400 15 C 3.735710 4.397785 3.462439 3.950173 3.247582 16 C 4.525349 5.360275 4.162437 4.768985 3.453150 17 H 4.625728 5.124254 5.219991 6.113312 5.123916 18 H 3.292219 3.479144 3.789333 4.334948 4.297184 19 H 3.789210 4.334811 3.292139 3.479087 3.283560 20 H 5.219863 6.113185 4.625608 5.124145 3.671901 21 C 4.841989 5.657913 4.841999 5.657929 4.182266 22 H 4.893044 5.808349 4.893055 5.808367 4.037004 23 H 5.917246 6.690247 5.917248 6.690251 5.233790 6 7 8 9 10 6 C 0.000000 7 H 1.092582 0.000000 8 C 1.334011 2.138962 0.000000 9 H 2.138962 2.534779 1.092582 0.000000 10 C 2.475815 3.492665 1.498727 2.195367 0.000000 11 O 2.372591 2.601711 3.567226 4.500220 4.116802 12 O 3.567226 4.500220 2.372591 2.601711 1.209578 13 C 3.785266 4.259859 3.342817 3.486227 3.453195 14 C 3.781919 4.462158 3.512138 4.021417 3.247580 15 C 3.512117 4.021422 3.781855 4.462089 3.852305 16 C 3.342760 3.486196 3.785182 4.259777 4.336597 17 H 4.389664 4.862913 3.662920 3.539506 3.672014 18 H 4.393385 5.220420 3.972499 4.534569 3.283589 19 H 3.972455 4.534557 4.393298 5.220335 4.297059 20 H 3.662807 3.539417 4.389545 4.862804 5.123788 21 C 3.532417 3.627103 3.532404 3.627079 4.182243 22 H 3.054199 2.936997 3.054181 2.936962 4.036974 23 H 4.583316 4.547160 4.583313 4.547154 5.233785 11 12 13 14 15 11 O 0.000000 12 O 5.319233 0.000000 13 C 5.087221 3.647509 0.000000 14 C 4.566593 3.606574 1.353238 0.000000 15 C 3.606617 4.566482 2.306119 1.474974 0.000000 16 C 3.647497 5.087118 2.364065 2.306120 1.353238 17 H 5.979997 3.524975 1.073363 2.191231 3.357369 18 H 5.087845 3.441837 2.186120 1.074957 2.246876 19 H 3.441861 5.087706 3.319433 2.246876 1.074957 20 H 3.524887 5.979873 3.394528 3.357370 2.191232 21 C 4.659150 4.659114 1.515011 2.344761 2.344761 22 H 4.550739 4.550693 2.186747 3.117572 3.117572 23 H 5.603120 5.603114 2.178961 3.095435 3.095435 16 17 18 19 20 16 C 0.000000 17 H 3.394528 0.000000 18 H 3.319433 2.687281 0.000000 19 H 2.186120 4.335858 2.639315 0.000000 20 H 1.073363 4.386814 4.335858 2.687281 0.000000 21 C 1.515011 2.270918 3.396245 3.396245 2.270918 22 H 2.186747 2.674468 4.122500 4.122501 2.674469 23 H 2.178961 2.674696 4.093694 4.093693 2.674696 21 22 23 21 C 0.000000 22 H 1.103863 0.000000 23 H 1.106581 1.775149 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0057391 0.8191569 0.5988270 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9481918279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000293 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000092 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.541799012859E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.71D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.04D-07 Max=5.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.97D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.19D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084030 0.000013335 0.000033601 2 1 0.000028932 -0.000006958 -0.000005145 3 6 0.000084022 -0.000013427 0.000033605 4 1 0.000028943 0.000006921 -0.000005144 5 6 -0.000091281 0.000018091 -0.000078578 6 6 -0.000258119 -0.000015459 -0.000158406 7 1 -0.000041862 0.000006733 -0.000002683 8 6 -0.000258108 0.000015807 -0.000158409 9 1 -0.000041871 -0.000006677 -0.000002684 10 6 -0.000091317 -0.000017958 -0.000078576 11 8 -0.000120349 0.000006535 -0.000136131 12 8 -0.000120383 -0.000006360 -0.000136128 13 6 0.000143706 0.000000426 0.000123541 14 6 0.000158631 -0.000001213 0.000138793 15 6 0.000158688 0.000000983 0.000138836 16 6 0.000143801 -0.000000635 0.000123604 17 1 0.000011909 0.000000229 0.000010358 18 1 0.000014324 0.000000041 0.000012350 19 1 0.000014332 -0.000000060 0.000012356 20 1 0.000011923 -0.000000246 0.000010368 21 6 0.000122010 -0.000000092 0.000107464 22 1 0.000009510 -0.000000011 0.000011583 23 1 0.000008528 -0.000000003 0.000005423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258119 RMS 0.000084323 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 = 0.000000060 at pt 30 Maximum DWI gradient std dev = 0.031891355 at pt 289 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29925 NET REACTION COORDINATE UP TO THIS POINT = 9.57981 # 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 -1.974719 0.668129 0.610895 2 1 0 -2.519475 1.268407 1.344076 3 6 0 -1.975575 -0.665603 0.610925 4 1 0 -2.521102 -1.265147 1.344133 5 6 0 -1.205075 -1.454862 -0.404443 6 6 0 -0.563494 -0.666674 -1.505983 7 1 0 -0.093900 -1.267361 -2.288574 8 6 0 -0.562638 0.667292 -1.506013 9 1 0 -0.092273 1.267340 -2.288631 10 6 0 -1.203207 1.456353 -0.404509 11 8 0 -1.111707 -2.659118 -0.340535 12 8 0 -1.108295 2.660491 -0.340657 13 6 0 2.154713 1.180694 0.424908 14 6 0 1.389668 0.736687 1.448985 15 6 0 1.388692 -0.738318 1.449021 16 6 0 2.153147 -1.183389 0.424966 17 1 0 2.369366 2.191875 0.135938 18 1 0 0.855251 1.319173 2.177402 19 1 0 0.853505 -1.320060 2.177467 20 1 0 2.366462 -2.194867 0.136045 21 6 0 2.728644 -0.001746 -0.328534 22 1 0 2.435640 -0.001578 -1.392850 23 1 0 3.834819 -0.002478 -0.300220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092998 0.000000 3 C 1.333732 2.138628 0.000000 4 H 2.138628 2.533554 1.092998 0.000000 5 C 2.475955 3.493015 1.499191 2.196687 0.000000 6 C 2.873052 3.961468 2.544656 3.509067 1.498751 7 H 3.961126 5.050710 3.508548 4.368966 2.195407 8 C 2.544656 3.509067 2.873052 3.961468 2.475827 9 H 3.508548 4.368966 3.961126 5.050710 3.492689 10 C 1.499191 2.196687 2.475956 3.493016 2.911216 11 O 3.566592 4.499463 2.371845 2.601471 1.209559 12 O 2.371845 2.601471 3.566592 4.499463 4.116985 13 C 4.165276 4.764514 4.527990 5.356337 4.349960 14 C 3.467881 3.946534 3.740805 4.394594 3.869208 15 C 3.740733 4.394511 3.467850 3.946522 3.267475 16 C 4.527910 5.356254 4.165217 4.764468 3.469765 17 H 4.628009 5.119879 5.222003 6.109616 5.134913 18 H 3.299475 3.476462 3.795624 4.332760 4.313483 19 H 3.795510 4.332631 3.299403 3.476411 3.304872 20 H 5.221885 6.109499 4.627899 5.119778 3.687222 21 C 4.842818 5.652757 4.842826 5.652771 4.194216 22 H 4.890273 5.801447 4.890283 5.801462 4.042745 23 H 5.918663 6.685500 5.918665 6.685503 5.246028 6 7 8 9 10 6 C 0.000000 7 H 1.092608 0.000000 8 C 1.333967 2.138925 0.000000 9 H 2.138925 2.534702 1.092608 0.000000 10 C 2.475827 3.492689 1.498751 2.195407 0.000000 11 O 2.372475 2.601494 3.567186 4.500155 4.116985 12 O 3.567187 4.500155 2.372475 2.601494 1.209559 13 C 3.811792 4.290946 3.372837 3.524166 3.469804 14 C 3.810000 4.492942 3.542362 4.055554 3.267470 15 C 3.542345 4.055562 3.809942 4.492880 3.869121 16 C 3.372788 3.524141 3.811717 4.290873 4.349871 17 H 4.412355 4.890015 3.690122 3.576726 3.687323 18 H 4.418568 5.247474 4.000363 4.565735 3.304895 19 H 4.000325 4.565728 4.418490 5.247396 4.313367 20 H 3.690023 3.576650 4.412248 4.889919 5.134797 21 C 3.559029 3.662006 3.559017 3.661985 4.194195 22 H 3.074078 2.967002 3.074063 2.966972 4.042720 23 H 4.608707 4.581301 4.608704 4.581296 5.246024 11 12 13 14 15 11 O 0.000000 12 O 5.319610 0.000000 13 C 5.098976 3.663756 0.000000 14 C 4.581566 3.625419 1.353207 0.000000 15 C 3.625462 4.581462 2.306123 1.475005 0.000000 16 C 3.663747 5.098881 2.364084 2.306123 1.353207 17 H 5.989744 3.541309 1.073344 2.191227 3.357372 18 H 5.102521 3.463418 2.186094 1.074933 2.246857 19 H 3.463447 5.102391 3.319394 2.246856 1.074933 20 H 3.541231 5.989631 3.394509 3.357372 2.191227 21 C 4.670124 4.670091 1.515004 2.344720 2.344720 22 H 4.555607 4.555567 2.186535 3.116909 3.116909 23 H 5.614934 5.614928 2.179097 3.095940 3.095940 16 17 18 19 20 16 C 0.000000 17 H 3.394509 0.000000 18 H 3.319394 2.687328 0.000000 19 H 2.186094 4.335824 2.639233 0.000000 20 H 1.073344 4.386743 4.335824 2.687328 0.000000 21 C 1.515004 2.270856 3.396195 3.396195 2.270856 22 H 2.186535 2.674475 4.121736 4.121736 2.674476 23 H 2.179097 2.674504 4.094288 4.094287 2.674503 21 22 23 21 C 0.000000 22 H 1.103911 0.000000 23 H 1.106538 1.775259 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0035166 0.8128483 0.5961817 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4498634119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000317 0.000000 0.000364 Rot= 1.000000 0.000000 -0.000101 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.536289917773E-02 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.70D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.01D-07 Max=5.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.92D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.89D-09 Max=2.29D-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 0.000093165 0.000018286 0.000028784 2 1 0.000031211 -0.000008762 -0.000010686 3 6 0.000093141 -0.000018393 0.000028783 4 1 0.000031223 0.000008724 -0.000010689 5 6 -0.000069637 0.000017548 -0.000055072 6 6 -0.000192669 -0.000013270 -0.000115367 7 1 -0.000033344 0.000006478 0.000001996 8 6 -0.000192651 0.000013533 -0.000115366 9 1 -0.000033352 -0.000006434 0.000001998 10 6 -0.000069671 -0.000017445 -0.000055071 11 8 -0.000107886 0.000006498 -0.000119712 12 8 -0.000107921 -0.000006343 -0.000119715 13 6 0.000098571 -0.000000075 0.000094928 14 6 0.000116411 -0.000000931 0.000110481 15 6 0.000116455 0.000000760 0.000110516 16 6 0.000098647 -0.000000073 0.000094974 17 1 0.000007927 0.000000174 0.000007834 18 1 0.000010962 -0.000000016 0.000009901 19 1 0.000010970 0.000000001 0.000009904 20 1 0.000007939 -0.000000186 0.000007842 21 6 0.000079523 -0.000000064 0.000080529 22 1 0.000006196 -0.000000008 0.000009366 23 1 0.000004790 -0.000000002 0.000003843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192669 RMS 0.000065566 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 = 0.000000052 at pt 38 Maximum DWI gradient std dev = 0.045464205 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29916 NET REACTION COORDINATE UP TO THIS POINT = 9.87897 # 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 -1.966981 0.668125 0.615212 2 1 0 -2.502815 1.268356 1.355012 3 6 0 -1.967837 -0.665607 0.615242 4 1 0 -2.504441 -1.265116 1.355069 5 6 0 -1.209891 -1.454970 -0.409421 6 6 0 -0.578056 -0.666645 -1.516506 7 1 0 -0.115811 -1.267292 -2.303530 8 6 0 -0.577200 0.667283 -1.516536 9 1 0 -0.114185 1.267301 -2.303587 10 6 0 -1.208023 1.456469 -0.409487 11 8 0 -1.118618 -2.659533 -0.348521 12 8 0 -1.115207 2.660916 -0.348643 13 6 0 2.162142 1.180697 0.432749 14 6 0 1.398832 0.736694 1.458087 15 6 0 1.397859 -0.738340 1.458126 16 6 0 2.160583 -1.183403 0.432811 17 1 0 2.376540 2.191835 0.143502 18 1 0 0.865637 1.319120 2.187413 19 1 0 0.863896 -1.320023 2.187483 20 1 0 2.373646 -2.194838 0.143617 21 6 0 2.734365 -0.001751 -0.321968 22 1 0 2.438442 -0.001583 -1.385518 23 1 0 3.840578 -0.002480 -0.296551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093022 0.000000 3 C 1.333733 2.138615 0.000000 4 H 2.138615 2.533472 1.093022 0.000000 5 C 2.476004 3.493047 1.499170 2.196663 0.000000 6 C 2.873143 3.961634 2.544768 3.509284 1.498769 7 H 3.961279 5.050963 3.508740 4.369314 2.195423 8 C 2.544768 3.509284 2.873143 3.961634 2.475875 9 H 3.508740 4.369314 3.961279 5.050963 3.492735 10 C 1.499170 2.196663 2.476004 3.493048 2.911439 11 O 3.566765 4.499593 2.371867 2.601369 1.209550 12 O 2.371867 2.601369 3.566765 4.499593 4.117424 13 C 4.164815 4.756057 4.527568 5.348801 4.361949 14 C 3.470423 3.939053 3.743167 4.387869 3.885410 15 C 3.743100 4.387791 3.470397 3.939043 3.286586 16 C 4.527495 5.348724 4.164762 4.756015 3.484709 17 H 4.627135 5.111621 5.221219 6.102653 5.144647 18 H 3.304441 3.470149 3.799926 4.327643 4.329774 19 H 3.799821 4.327523 3.304378 3.470104 3.326066 20 H 5.221112 6.102545 4.627035 5.111529 3.700675 21 C 4.840424 5.643889 4.840431 5.643903 4.204361 22 H 4.884587 5.791310 4.884595 5.791323 4.046657 23 H 5.916820 6.676924 5.916822 6.676927 5.256396 6 7 8 9 10 6 C 0.000000 7 H 1.092636 0.000000 8 C 1.333928 2.138882 0.000000 9 H 2.138882 2.534593 1.092636 0.000000 10 C 2.475875 3.492735 1.498769 2.195423 0.000000 11 O 2.372340 2.601157 3.567225 4.500132 4.117424 12 O 3.567225 4.500133 2.372341 2.601157 1.209550 13 C 3.836790 4.320758 3.401074 3.560436 3.484743 14 C 3.837402 4.523259 3.571821 4.089127 3.286579 15 C 3.571808 4.089137 3.837349 4.523202 3.885329 16 C 3.401032 3.560417 3.836724 4.320693 4.361868 17 H 4.433528 4.915825 3.715449 3.612024 3.700764 18 H 4.443707 5.274594 4.028140 4.596936 3.326082 19 H 4.028110 4.596935 4.443636 5.274524 4.329666 20 H 3.715364 3.611962 4.433434 4.915742 5.144543 21 C 3.583453 3.694819 3.583443 3.694799 4.204342 22 H 3.091719 2.994825 3.091706 2.994799 4.046636 23 H 4.631817 4.613104 4.631815 4.613099 5.256392 11 12 13 14 15 11 O 0.000000 12 O 5.320450 0.000000 13 C 5.110884 3.680033 0.000000 14 C 4.597363 3.645174 1.353181 0.000000 15 C 3.645218 4.597266 2.306128 1.475034 0.000000 16 C 3.680027 5.110798 2.364100 2.306128 1.353181 17 H 5.999499 3.557322 1.073327 2.191228 3.357376 18 H 5.118389 3.486508 2.186077 1.074911 2.246833 19 H 3.486541 5.118267 3.319357 2.246833 1.074911 20 H 3.557253 5.999397 3.394491 3.357376 2.191228 21 C 4.680811 4.680781 1.514998 2.344685 2.344685 22 H 4.559905 4.559872 2.186372 3.116397 3.116397 23 H 5.626389 5.626384 2.179204 3.096329 3.096329 16 17 18 19 20 16 C 0.000000 17 H 3.394491 0.000000 18 H 3.319358 2.687384 0.000000 19 H 2.186077 4.335792 2.639143 0.000000 20 H 1.073327 4.386674 4.335793 2.687385 0.000000 21 C 1.514998 2.270797 3.396151 3.396151 2.270797 22 H 2.186372 2.674475 4.121142 4.121142 2.674475 23 H 2.179204 2.674336 4.094750 4.094750 2.674336 21 22 23 21 C 0.000000 22 H 1.103951 0.000000 23 H 1.106505 1.775341 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0011555 0.8071673 0.5938380 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9934448830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000335 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.532079113566E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.25D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.99D-07 Max=5.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.87D-08 Max=8.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098685 0.000025002 0.000021146 2 1 0.000033983 -0.000011072 -0.000017590 3 6 0.000098658 -0.000025116 0.000021150 4 1 0.000033999 0.000011029 -0.000017590 5 6 -0.000053386 0.000014896 -0.000032288 6 6 -0.000140357 -0.000011186 -0.000080685 7 1 -0.000026442 0.000006193 0.000005564 8 6 -0.000140350 0.000011379 -0.000080690 9 1 -0.000026452 -0.000006157 0.000005563 10 6 -0.000053417 -0.000014812 -0.000032287 11 8 -0.000093542 0.000012570 -0.000100980 12 8 -0.000093580 -0.000012439 -0.000100980 13 6 0.000061792 -0.000000679 0.000071493 14 6 0.000081246 -0.000000555 0.000085580 15 6 0.000081281 0.000000432 0.000085609 16 6 0.000061851 0.000000582 0.000071525 17 1 0.000004731 0.000000084 0.000005814 18 1 0.000008166 -0.000000108 0.000007602 19 1 0.000008173 0.000000097 0.000007605 20 1 0.000004741 -0.000000092 0.000005819 21 6 0.000045165 -0.000000042 0.000058399 22 1 0.000003447 -0.000000006 0.000007712 23 1 0.000001606 0.000000000 0.000002509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140357 RMS 0.000050659 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 = 0.000000044 at pt 36 Maximum DWI gradient std dev = 0.068419089 at pt 579 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29903 NET REACTION COORDINATE UP TO THIS POINT = 10.17800 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001221 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959423 0.668037 0.563546 2 1 0 -2.646698 1.265760 1.167152 3 6 0 -1.960284 -0.665558 0.563594 4 1 0 -2.648335 -1.262350 1.167237 5 6 0 -1.013386 -1.464276 -0.282743 6 6 0 0.003989 -0.705471 -1.058731 7 1 0 0.408329 -1.243928 -1.921575 8 6 0 0.004713 0.705332 -1.058904 9 1 0 0.410056 1.243252 -1.921564 10 6 0 -1.011500 1.465482 -0.282882 11 8 0 -1.085242 -2.676442 -0.319505 12 8 0 -1.081795 2.677751 -0.319636 13 6 0 1.687597 1.154054 0.091832 14 6 0 1.203791 0.698708 1.349309 15 6 0 1.202723 -0.700070 1.349250 16 6 0 1.685685 -1.156063 0.091606 17 1 0 1.865828 2.182645 -0.176969 18 1 0 0.813268 1.331699 2.128801 19 1 0 0.811309 -1.332543 2.128710 20 1 0 1.862835 -2.184922 -0.176969 21 6 0 2.464388 -0.001555 -0.524293 22 1 0 2.513960 -0.001497 -1.622619 23 1 0 3.517450 -0.002459 -0.172894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092685 0.000000 3 C 1.333596 2.136688 0.000000 4 H 2.136689 2.528111 1.092685 0.000000 5 C 2.481522 3.496141 1.500284 2.194601 0.000000 6 C 2.893665 3.983271 2.547921 3.507117 1.487614 7 H 3.929082 5.017166 3.481508 4.345606 2.180733 8 C 2.547855 3.507047 2.893623 3.983233 2.519157 9 H 3.481533 4.345620 3.929132 5.017220 3.470250 10 C 1.500306 2.194620 2.481541 3.496161 2.929759 11 O 3.567845 4.493245 2.364153 2.579403 1.214850 12 O 2.364147 2.579375 3.567850 4.493243 4.142757 13 C 3.709378 4.467091 4.103728 5.078958 3.780380 14 C 3.259492 3.896280 3.534112 4.326405 3.501138 15 C 3.533867 4.326164 3.259304 3.896144 2.856317 16 C 4.103277 5.078540 3.708970 4.466767 2.742283 17 H 4.180304 4.796898 4.826990 5.835456 4.647698 18 H 3.252427 3.591724 3.759189 4.431297 4.119428 19 H 3.758858 4.430980 3.252105 3.591447 3.026874 20 H 4.826738 5.835217 4.180089 4.796737 2.967013 21 C 4.604546 5.530847 4.604576 5.530896 3.780583 22 H 5.023818 6.001762 5.023879 6.001861 4.046870 23 H 5.566690 6.434346 5.566658 6.434297 4.762084 6 7 8 9 10 6 C 0.000000 7 H 1.094498 0.000000 8 C 1.410804 2.169498 0.000000 9 H 2.169538 2.487181 1.094460 0.000000 10 C 2.519166 3.470177 1.487524 2.180708 0.000000 11 O 2.370149 2.617151 3.629203 4.490714 4.142743 12 O 3.629240 4.490684 2.370117 2.617170 1.214861 13 C 2.759740 3.382403 2.087497 2.386174 2.742722 14 C 3.034782 3.886551 2.690227 3.409568 2.856485 15 C 2.689864 3.409566 3.034731 3.886264 3.500894 16 C 2.086723 2.385845 2.759372 3.381833 3.779888 17 H 3.547558 4.112099 2.534563 2.458727 2.967247 18 H 3.868508 4.816988 3.347769 4.071345 3.027192 19 H 3.347352 4.071247 3.868387 4.816684 4.119145 20 H 2.534086 2.458599 3.547393 4.111759 4.647416 21 C 2.614323 2.779076 2.614479 2.778883 3.780512 22 H 2.667115 2.463065 2.667153 2.462758 4.046701 23 H 3.690981 3.777004 3.691247 3.776975 4.762178 11 12 13 14 15 11 O 0.000000 12 O 5.354195 0.000000 13 C 4.746635 3.187553 0.000000 14 C 4.406388 3.453389 1.422202 0.000000 15 C 3.453343 4.406119 2.292157 1.398779 0.000000 16 C 3.187257 4.746177 2.310118 2.292208 1.422269 17 H 5.686815 2.992318 1.077970 2.229325 3.328529 18 H 5.065939 3.376087 2.223792 1.077401 2.210760 19 H 3.375904 5.065640 3.331655 2.210767 1.077397 20 H 2.992168 5.686545 3.354359 3.328542 2.229322 21 C 4.449363 4.449268 1.522645 2.364288 2.364294 22 H 4.669871 4.669646 2.226548 3.322527 3.322552 23 H 5.325078 5.325234 2.180817 2.856878 2.856841 16 17 18 19 20 16 C 0.000000 17 H 3.354334 0.000000 18 H 3.331701 2.673681 0.000000 19 H 2.223842 4.334134 2.664243 0.000000 20 H 1.077992 4.367569 4.334142 2.673652 0.000000 21 C 1.522694 2.291209 3.397450 3.397444 2.291198 22 H 2.226574 2.698232 4.329309 4.329339 2.698372 23 H 2.180853 2.739079 3.793464 3.793376 2.738779 21 22 23 21 C 0.000000 22 H 1.099445 0.000000 23 H 1.110145 1.763150 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0631669 1.0509844 0.6840133 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.1296506223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= -0.006209 0.000004 -0.005194 Rot= 0.999998 0.000001 0.001763 0.000000 Ang= 0.20 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(RPM6) = 0.464538334901E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=8.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.27D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.77D-04 Max=5.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.44D-05 Max=3.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.30D-06 Max=5.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=9.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.25D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=4.27D-08 Max=4.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.26D-09 Max=1.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=3.21D-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 0.000210419 -0.000010506 -0.000446817 2 1 0.000001034 0.000006580 -0.000048724 3 6 0.000210565 0.000010676 -0.000445542 4 1 0.000000965 -0.000006401 -0.000048598 5 6 0.000432908 -0.000139521 -0.000112205 6 6 0.010153837 -0.005445707 0.007396783 7 1 -0.000777947 0.000347208 -0.000311784 8 6 0.010166614 0.005425728 0.007402235 9 1 -0.000783564 -0.000345386 -0.000319641 10 6 0.000429493 0.000140264 -0.000112023 11 8 -0.000425282 -0.000085929 -0.000019746 12 8 -0.000424286 0.000085545 -0.000018696 13 6 -0.009587973 -0.001375606 -0.009600158 14 6 -0.001197200 -0.003494399 0.002981333 15 6 -0.001190502 0.003492328 0.002968532 16 6 -0.009586527 0.001394460 -0.009591935 17 1 0.000030335 -0.000092697 0.000115655 18 1 0.000435625 0.000064463 0.000116492 19 1 0.000435120 -0.000064903 0.000115672 20 1 0.000023999 0.000096410 0.000113503 21 6 0.001213396 -0.000002890 -0.000378382 22 1 0.000357438 0.000000832 -0.000009709 23 1 -0.000128468 -0.000000548 0.000253755 ------------------------------------------------------------------- Cartesian Forces: Max 0.010166614 RMS 0.003398852 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 = 0.000009959 at pt 49 Maximum DWI gradient std dev = 0.021309513 at pt 35 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 = 0.29944 NET REACTION COORDINATE UP TO THIS POINT = 0.29944 # 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 -1.959136 0.668018 0.562870 2 1 0 -2.646613 1.265791 1.166293 3 6 0 -1.959997 -0.665538 0.562919 4 1 0 -2.648249 -1.262380 1.166381 5 6 0 -1.012728 -1.464382 -0.282989 6 6 0 0.020192 -0.713623 -1.046661 7 1 0 0.394759 -1.239544 -1.930927 8 6 0 0.020933 0.713460 -1.046830 9 1 0 0.396416 1.238874 -1.930972 10 6 0 -1.010844 1.465587 -0.283128 11 8 0 -1.085775 -2.676667 -0.319508 12 8 0 -1.082327 2.677976 -0.319638 13 6 0 1.672142 1.151642 0.076641 14 6 0 1.201990 0.692898 1.353903 15 6 0 1.200930 -0.694259 1.353837 16 6 0 1.670236 -1.153624 0.076420 17 1 0 1.866839 2.182269 -0.175142 18 1 0 0.821384 1.333624 2.131869 19 1 0 0.819413 -1.334484 2.131766 20 1 0 1.863783 -2.184533 -0.175170 21 6 0 2.466299 -0.001558 -0.524836 22 1 0 2.520907 -0.001495 -1.623536 23 1 0 3.515764 -0.002462 -0.167866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092738 0.000000 3 C 1.333556 2.136712 0.000000 4 H 2.136712 2.528172 1.092739 0.000000 5 C 2.481591 3.496262 1.500343 2.194631 0.000000 6 C 2.901251 3.990876 2.552294 3.509881 1.487870 7 H 3.924109 5.011927 3.477588 4.342088 2.178823 8 C 2.552229 3.509812 2.901208 3.990837 2.528815 9 H 3.477607 4.342097 3.924151 5.011971 3.465419 10 C 1.500362 2.194647 2.481609 3.496280 2.929970 11 O 3.567669 4.492972 2.363806 2.578642 1.215032 12 O 2.363799 2.578613 3.567674 4.492969 4.143105 13 C 3.695469 4.455560 4.090359 5.067624 3.765826 14 C 3.258692 3.895529 3.531171 4.322339 3.498321 15 C 3.530927 4.322101 3.258502 3.895392 2.858771 16 C 4.089909 5.067206 3.695064 4.455238 2.724709 17 H 4.180395 4.796939 4.826946 5.835350 4.647752 18 H 3.261301 3.600547 3.767537 4.439567 4.126057 19 H 3.767198 4.439246 3.260964 3.600256 3.033917 20 H 4.826641 5.835061 4.180121 4.796724 2.967248 21 C 4.606074 5.532447 4.606102 5.532494 3.781796 22 H 5.029851 6.007697 5.029914 6.007798 4.052614 23 H 5.563996 6.431434 5.563962 6.431381 4.760011 6 7 8 9 10 6 C 0.000000 7 H 1.094906 0.000000 8 C 1.427083 2.176142 0.000000 9 H 2.176188 2.478418 1.094877 0.000000 10 C 2.528829 3.465357 1.487784 2.178801 0.000000 11 O 2.367584 2.618009 3.639610 4.486108 4.143092 12 O 3.639651 4.486089 2.367555 2.618033 1.215043 13 C 2.733123 3.373396 2.044672 2.380251 2.725144 14 C 3.022855 3.895646 2.675601 3.425995 2.858943 15 C 2.675240 3.425919 3.022791 3.895409 3.498076 16 C 2.043908 2.379846 2.732745 3.372875 3.765333 17 H 3.543422 4.118082 2.514878 2.476908 2.967550 18 H 3.864736 4.827993 3.336084 4.086105 3.034252 19 H 3.335659 4.085929 3.864598 4.827726 4.125767 20 H 2.514339 2.476635 3.543198 4.117732 4.647420 21 C 2.600535 2.793023 2.600682 2.792903 3.781728 22 H 2.663360 2.479468 2.663385 2.479212 4.052443 23 H 3.673834 3.792022 3.674095 3.792069 4.760109 11 12 13 14 15 11 O 0.000000 12 O 5.354644 0.000000 13 C 4.734869 3.173930 0.000000 14 C 4.403196 3.458234 1.436276 0.000000 15 C 3.458185 4.402925 2.293605 1.387157 0.000000 16 C 3.173644 4.734409 2.305267 2.293656 1.436334 17 H 5.687533 2.994025 1.078653 2.235672 3.325000 18 H 5.072370 3.382497 2.231786 1.077322 2.204927 19 H 3.382298 5.072064 3.336392 2.204929 1.077319 20 H 2.993814 5.687216 3.351149 3.325002 2.235655 21 C 4.451472 4.451378 1.523920 2.368630 2.368630 22 H 4.676023 4.675790 2.222775 3.329694 3.329716 23 H 5.324334 5.324494 2.188763 2.855321 2.855279 16 17 18 19 20 16 C 0.000000 17 H 3.351137 0.000000 18 H 3.336439 2.671231 0.000000 19 H 2.231828 4.334337 2.668109 0.000000 20 H 1.078671 4.366803 4.334334 2.671188 0.000000 21 C 1.523970 2.291449 3.398021 3.398009 2.291434 22 H 2.222812 2.700828 4.332896 4.332925 2.700968 23 H 2.188795 2.737163 3.785973 3.785882 2.736882 21 22 23 21 C 0.000000 22 H 1.100056 0.000000 23 H 1.108515 1.763155 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0637347 1.0542738 0.6852082 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.3149211362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= -0.000037 0.000000 -0.000061 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.427303415907E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=8.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.25D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.80D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.26D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.54D-07 Max=9.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.91D-07 Max=2.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=3.85D-08 Max=5.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.35D-09 Max=9.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349742 -0.000038661 -0.000918451 2 1 0.000011492 0.000007922 -0.000082960 3 6 0.000350250 0.000038382 -0.000918090 4 1 0.000011528 -0.000007900 -0.000082865 5 6 0.000826107 -0.000327661 -0.000114673 6 6 0.020545186 -0.009871876 0.014910718 7 1 -0.001446377 0.000589776 -0.000749274 8 6 0.020553587 0.009844550 0.014906477 9 1 -0.001448311 -0.000588793 -0.000749745 10 6 0.000826414 0.000326221 -0.000114739 11 8 -0.000935716 -0.000249437 -0.000046184 12 8 -0.000934575 0.000250373 -0.000045531 13 6 -0.019573015 -0.003050660 -0.018607942 14 6 -0.002147413 -0.006079409 0.005308373 15 6 -0.002140101 0.006081743 0.005306441 16 6 -0.019574248 0.003079988 -0.018611216 17 1 0.000048570 -0.000161094 0.000202575 18 1 0.000922168 0.000179007 0.000286804 19 1 0.000921359 -0.000180598 0.000286249 20 1 0.000048538 0.000160985 0.000202558 21 6 0.002258694 -0.000002312 -0.000865010 22 1 0.000764038 -0.000000454 -0.000066591 23 1 -0.000237917 -0.000000092 0.000563075 ------------------------------------------------------------------- Cartesian Forces: Max 0.020553587 RMS 0.006725390 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 = 0.000012690 at pt 13 Maximum DWI gradient std dev = 0.011867887 at pt 12 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 = 0.29936 NET REACTION COORDINATE UP TO THIS POINT = 0.59880 # 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 -1.958877 0.667985 0.562110 2 1 0 -2.646477 1.265807 1.165522 3 6 0 -1.959737 -0.665505 0.562160 4 1 0 -2.648113 -1.262396 1.165611 5 6 0 -1.012055 -1.464634 -0.283015 6 6 0 0.036795 -0.721442 -1.034535 7 1 0 0.381694 -1.234608 -1.939157 8 6 0 0.037543 0.721257 -1.034706 9 1 0 0.383343 1.233952 -1.939210 10 6 0 -1.010171 1.465838 -0.283154 11 8 0 -1.086363 -2.676835 -0.319553 12 8 0 -1.082914 2.678145 -0.319682 13 6 0 1.656260 1.149139 0.061717 14 6 0 1.200308 0.688070 1.358049 15 6 0 1.199254 -0.689430 1.357982 16 6 0 1.654354 -1.151099 0.061494 17 1 0 1.867372 2.181310 -0.173497 18 1 0 0.830402 1.335715 2.135053 19 1 0 0.828422 -1.336589 2.134946 20 1 0 1.864321 -2.183571 -0.173521 21 6 0 2.468036 -0.001560 -0.525538 22 1 0 2.528352 -0.001500 -1.624381 23 1 0 3.513540 -0.002463 -0.162217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092837 0.000000 3 C 1.333490 2.136733 0.000000 4 H 2.136733 2.528204 1.092837 0.000000 5 C 2.481687 3.496413 1.500342 2.194562 0.000000 6 C 2.909036 3.998670 2.557088 3.513119 1.489027 7 H 3.918478 5.006090 3.473148 4.338212 2.176753 8 C 2.557020 3.513048 2.908989 3.998627 2.538664 9 H 3.473171 4.338224 3.918521 5.006135 3.460127 10 C 1.500361 2.194578 2.481704 3.496431 2.930472 11 O 3.567412 4.492642 2.363397 2.577870 1.215026 12 O 2.363390 2.577840 3.567416 4.492639 4.143547 13 C 3.681184 4.443596 4.076618 5.055859 3.751074 14 C 3.257971 3.894690 3.528667 4.318761 3.495966 15 C 3.528424 4.318523 3.257779 3.894551 2.860717 16 C 4.076165 5.055439 3.680777 4.443274 2.706793 17 H 4.179887 4.796452 4.826211 5.834546 4.647150 18 H 3.271099 3.610203 3.776738 4.448602 4.133238 19 H 3.776396 4.448278 3.270755 3.609905 3.041429 20 H 4.825906 5.834257 4.179614 4.796238 2.966884 21 C 4.607475 5.533909 4.607502 5.533956 3.782913 22 H 5.036285 6.014024 5.036348 6.014125 4.058879 23 H 5.560710 6.427847 5.560675 6.427793 4.757473 6 7 8 9 10 6 C 0.000000 7 H 1.095735 0.000000 8 C 1.442699 2.182173 0.000000 9 H 2.182223 2.468561 1.095701 0.000000 10 C 2.538682 3.460064 1.488938 2.176734 0.000000 11 O 2.365638 2.618840 3.649882 4.480801 4.143533 12 O 3.649925 4.480782 2.365606 2.618868 1.215036 13 C 2.706198 3.363074 2.001368 2.373019 2.707229 14 C 3.010804 3.903637 2.660527 3.440543 2.860890 15 C 2.660163 3.440457 3.010742 3.903406 3.495721 16 C 2.000595 2.372602 2.705818 3.362552 3.750578 17 H 3.538130 4.122292 2.494336 2.493506 2.967184 18 H 3.861087 4.838087 3.324690 4.099980 3.041771 19 H 3.324257 4.099790 3.860948 4.837822 4.132945 20 H 2.493796 2.493228 3.537907 4.121944 4.646818 21 C 2.586163 2.805628 2.586313 2.805513 3.782847 22 H 2.659716 2.495552 2.659741 2.495300 4.058708 23 H 3.655903 3.805806 3.656168 3.805859 4.757573 11 12 13 14 15 11 O 0.000000 12 O 5.354980 0.000000 13 C 4.722862 3.160126 0.000000 14 C 4.400658 3.462410 1.449467 0.000000 15 C 3.462361 4.400387 2.295538 1.377500 0.000000 16 C 3.159841 4.722397 2.300239 2.295594 1.449529 17 H 5.687482 2.995397 1.079477 2.240619 3.321589 18 H 5.079334 3.389487 2.239549 1.077038 2.200250 19 H 3.389280 5.079025 3.341024 2.200253 1.077035 20 H 2.995191 5.687165 3.347475 3.321587 2.240597 21 C 4.453456 4.453363 1.525764 2.372893 2.372892 22 H 4.682536 4.682304 2.219783 3.336778 3.336800 23 H 5.323169 5.323330 2.196776 2.852908 2.852867 16 17 18 19 20 16 C 0.000000 17 H 3.347468 0.000000 18 H 3.341076 2.668285 0.000000 19 H 2.239592 4.334044 2.672305 0.000000 20 H 1.079499 4.364882 4.334037 2.668236 0.000000 21 C 1.525819 2.291212 3.398367 3.398354 2.291192 22 H 2.219825 2.703075 4.336418 4.336445 2.703214 23 H 2.196812 2.734751 3.777222 3.777129 2.734462 21 22 23 21 C 0.000000 22 H 1.100497 0.000000 23 H 1.106835 1.763100 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0643323 1.0576474 0.6863951 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.5144360427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= -0.000016 0.000000 -0.000030 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.368459523749E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.24D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.74D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=1.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.13D-06 Max=4.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.80D-07 Max=1.04D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.67D-07 Max=1.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=3.82D-08 Max=5.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.64D-09 Max=9.24D-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 0.000426911 -0.000077583 -0.001408248 2 1 0.000024388 0.000003949 -0.000104475 3 6 0.000427326 0.000077211 -0.001408230 4 1 0.000024426 -0.000003952 -0.000104408 5 6 0.001234689 -0.000594439 0.000193932 6 6 0.028848991 -0.012829952 0.020732673 7 1 -0.001856337 0.000825658 -0.000934410 8 6 0.028860794 0.012792480 0.020728975 9 1 -0.001857339 -0.000823471 -0.000935538 10 6 0.001234921 0.000592694 0.000194073 11 8 -0.001431270 -0.000293209 -0.000168089 12 8 -0.001429922 0.000294910 -0.000167372 13 6 -0.027635249 -0.004415291 -0.025137512 14 6 -0.002733953 -0.006985531 0.006479893 15 6 -0.002725899 0.006988296 0.006478492 16 6 -0.027633588 0.004453737 -0.025141020 17 1 0.000007144 -0.000249281 0.000229296 18 1 0.001385636 0.000292329 0.000431946 19 1 0.001384562 -0.000294638 0.000431313 20 1 0.000008137 0.000249967 0.000230143 21 6 0.002695054 -0.000002975 -0.001404153 22 1 0.001132747 -0.000000875 -0.000099946 23 1 -0.000392168 -0.000000035 0.000882664 ------------------------------------------------------------------- Cartesian Forces: Max 0.028860794 RMS 0.009261664 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 = 0.000016248 at pt 28 Maximum DWI gradient std dev = 0.006887174 at pt 24 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 = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 0.89816 # 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 -1.958639 0.667936 0.561236 2 1 0 -2.646286 1.265797 1.164796 3 6 0 -1.959499 -0.665457 0.561285 4 1 0 -2.647921 -1.262385 1.164885 5 6 0 -1.011271 -1.465001 -0.282788 6 6 0 0.053781 -0.728756 -1.022272 7 1 0 0.369566 -1.229175 -1.945926 8 6 0 0.054536 0.728550 -1.022446 9 1 0 0.371210 1.228533 -1.945986 10 6 0 -1.009387 1.466204 -0.282927 11 8 0 -1.087025 -2.676953 -0.319659 12 8 0 -1.083576 2.678264 -0.319788 13 6 0 1.639918 1.146505 0.047130 14 6 0 1.198768 0.684218 1.361605 15 6 0 1.197718 -0.685576 1.361537 16 6 0 1.638014 -1.148442 0.046906 17 1 0 1.867207 2.179793 -0.172215 18 1 0 0.840387 1.337996 2.138295 19 1 0 0.838400 -1.338887 2.138183 20 1 0 1.864164 -2.182050 -0.172232 21 6 0 2.469453 -0.001562 -0.526413 22 1 0 2.536528 -0.001507 -1.625147 23 1 0 3.510579 -0.002463 -0.155625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092968 0.000000 3 C 1.333393 2.136736 0.000000 4 H 2.136736 2.528183 1.092969 0.000000 5 C 2.481795 3.496574 1.500289 2.194410 0.000000 6 C 2.916862 4.006478 2.562217 3.516761 1.491049 7 H 3.912216 4.999684 3.468203 4.333991 2.174477 8 C 2.562147 3.516689 2.916813 4.006434 2.548471 9 H 3.468231 4.334009 3.912264 4.999734 3.454361 10 C 1.500308 2.194425 2.481811 3.496592 2.931206 11 O 3.567067 4.492235 2.362920 2.577066 1.214877 12 O 2.362913 2.577036 3.567072 4.492232 4.144061 13 C 3.666463 4.431134 4.062433 5.043579 3.735988 14 C 3.257312 3.893766 3.526583 4.315667 3.493915 15 C 3.526339 4.315429 3.257120 3.893626 2.861982 16 C 4.061980 5.043159 3.666055 4.430813 2.688423 17 H 4.178608 4.795269 4.824640 5.832907 4.645684 18 H 3.281866 3.620746 3.786839 4.458453 4.140902 19 H 3.786493 4.458127 3.281517 3.620442 3.049309 20 H 4.824336 5.832619 4.178337 4.795058 2.965553 21 C 4.608601 5.535085 4.608629 5.535131 3.783707 22 H 5.043308 6.020914 5.043370 6.021014 4.065786 23 H 5.556588 6.423315 5.556553 6.423261 4.754189 6 7 8 9 10 6 C 0.000000 7 H 1.096939 0.000000 8 C 1.457306 2.187406 0.000000 9 H 2.187462 2.457709 1.096901 0.000000 10 C 2.548491 3.454294 1.490957 2.174465 0.000000 11 O 2.364440 2.619630 3.659853 4.474842 4.144047 12 O 3.659898 4.474821 2.364405 2.619664 1.214887 13 C 2.678816 3.351107 1.957578 2.364077 2.688858 14 C 2.998394 3.910039 2.644793 3.452722 2.862156 15 C 2.644429 3.452629 2.998331 3.909813 3.493670 16 C 1.956802 2.363653 2.678435 3.350585 3.735491 17 H 3.531398 4.124323 2.472807 2.507821 2.965848 18 H 3.857383 4.846947 3.313498 4.112598 3.049658 19 H 3.313060 4.112394 3.857241 4.846684 4.140607 20 H 2.472270 2.507545 3.531176 4.123978 4.645353 21 C 2.571023 2.816305 2.571173 2.816193 3.783642 22 H 2.656386 2.511133 2.656410 2.510884 4.065617 23 H 3.637037 3.817848 3.637306 3.817903 4.754291 11 12 13 14 15 11 O 0.000000 12 O 5.355218 0.000000 13 C 4.710582 3.146162 0.000000 14 C 4.398746 3.465891 1.461563 0.000000 15 C 3.465841 4.398474 2.297766 1.369794 0.000000 16 C 3.145879 4.710116 2.294947 2.297827 1.461629 17 H 5.686581 2.996226 1.080489 2.244139 3.318275 18 H 5.086872 3.397076 2.246974 1.076620 2.196789 19 H 3.396862 5.086562 3.345461 2.196791 1.076617 20 H 2.996027 5.686264 3.343304 3.318267 2.244111 21 C 4.455222 4.455129 1.528115 2.376877 2.376876 22 H 4.689611 4.689380 2.217735 3.343727 3.343747 23 H 5.321444 5.321608 2.204679 2.849208 2.849166 16 17 18 19 20 16 C 0.000000 17 H 3.343305 0.000000 18 H 3.345518 2.664852 0.000000 19 H 2.247018 4.333300 2.676883 0.000000 20 H 1.080514 4.361843 4.333287 2.664795 0.000000 21 C 1.528175 2.290516 3.398373 3.398359 2.290490 22 H 2.217780 2.705008 4.339892 4.339917 2.705144 23 H 2.204719 2.731883 3.766805 3.766712 2.731585 21 22 23 21 C 0.000000 22 H 1.100780 0.000000 23 H 1.105183 1.763029 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0650230 1.0611755 0.6875953 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.7374534915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000009 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000044 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(RPM6) = 0.294444607265E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=8.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.64D-04 Max=3.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=7.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.80D-05 Max=1.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.54D-06 Max=4.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.41D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=3.11D-08 Max=4.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.09D-09 Max=8.34D-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 0.000463207 -0.000117005 -0.001898815 2 1 0.000037544 -0.000002411 -0.000120841 3 6 0.000463618 0.000116686 -0.001899013 4 1 0.000037592 0.000002384 -0.000120806 5 6 0.001751613 -0.000861897 0.000741242 6 6 0.034543832 -0.014153777 0.024708083 7 1 -0.001987222 0.001022596 -0.000882395 8 6 0.034562947 0.014111030 0.024707622 9 1 -0.001988253 -0.001020165 -0.000883589 10 6 0.001751441 0.000860025 0.000741961 11 8 -0.001894362 -0.000243438 -0.000380239 12 8 -0.001893002 0.000245784 -0.000379494 13 6 -0.033307108 -0.005411568 -0.028930436 14 6 -0.002957387 -0.006592636 0.006479622 15 6 -0.002950114 0.006595106 0.006478091 16 6 -0.033297885 0.005455930 -0.028929534 17 1 -0.000108878 -0.000354569 0.000193490 18 1 0.001784550 0.000383730 0.000522494 19 1 0.001783209 -0.000386681 0.000521800 20 1 -0.000107222 0.000355387 0.000194610 21 6 0.002442074 -0.000003348 -0.001962665 22 1 0.001457216 -0.000001248 -0.000107788 23 1 -0.000587409 0.000000082 0.001206597 ------------------------------------------------------------------- Cartesian Forces: Max 0.034562947 RMS 0.010904425 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 = 0.000014595 at pt 45 Maximum DWI gradient std dev = 0.004651642 at pt 35 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 = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 1.19753 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958415 0.667874 0.560227 2 1 0 -2.646049 1.265755 1.164057 3 6 0 -1.959274 -0.665395 0.560276 4 1 0 -2.647684 -1.262344 1.164146 5 6 0 -1.010302 -1.465454 -0.282287 6 6 0 0.071046 -0.735565 -1.009852 7 1 0 0.358633 -1.223309 -1.951092 8 6 0 0.071813 0.735338 -1.010024 9 1 0 0.360270 1.222680 -1.951159 10 6 0 -1.008418 1.466656 -0.282425 11 8 0 -1.087773 -2.677027 -0.319841 12 8 0 -1.084323 2.678338 -0.319970 13 6 0 1.623192 1.143766 0.032897 14 6 0 1.197361 0.681201 1.364548 15 6 0 1.196314 -0.682558 1.364480 16 6 0 1.621295 -1.145681 0.032676 17 1 0 1.866243 2.177790 -0.171388 18 1 0 0.851339 1.340455 2.141516 19 1 0 0.849343 -1.341364 2.141400 20 1 0 1.863210 -2.180043 -0.171398 21 6 0 2.470459 -0.001564 -0.527454 22 1 0 2.545518 -0.001515 -1.625805 23 1 0 3.506757 -0.002462 -0.147938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093121 0.000000 3 C 1.333269 2.136715 0.000000 4 H 2.136715 2.528100 1.093122 0.000000 5 C 2.481902 3.496725 1.500185 2.194184 0.000000 6 C 2.924637 4.014196 2.567572 3.520690 1.493788 7 H 3.905381 4.992765 3.462792 4.329454 2.171987 8 C 2.567502 3.520617 2.924587 4.014152 2.558136 9 H 3.462827 4.329478 3.905435 4.992821 3.448140 10 C 1.500203 2.194199 2.481917 3.496742 2.932111 11 O 3.566637 4.491738 2.362368 2.576212 1.214628 12 O 2.362361 2.576182 3.566641 4.491734 4.144625 13 C 3.651363 4.418237 4.047870 5.030852 3.720572 14 C 3.256690 3.892775 3.524843 4.312991 3.491986 15 C 3.524599 4.312754 3.256497 3.892635 2.862502 16 C 4.047421 5.030435 3.650960 4.417920 2.669598 17 H 4.176495 4.793328 4.822200 5.830412 4.643278 18 H 3.293563 3.632179 3.797802 4.469113 4.148933 19 H 3.797453 4.468785 3.293208 3.631868 3.057439 20 H 4.821900 5.830127 4.176229 4.793121 2.963107 21 C 4.609351 5.535880 4.609378 5.535925 3.784016 22 H 5.050963 6.028406 5.051024 6.028504 4.073329 23 H 5.551482 6.417689 5.551445 6.417633 4.749970 6 7 8 9 10 6 C 0.000000 7 H 1.098422 0.000000 8 C 1.470903 2.191842 0.000000 9 H 2.191902 2.445989 1.098383 0.000000 10 C 2.558158 3.448070 1.493695 2.171982 0.000000 11 O 2.363948 2.620375 3.669499 4.468304 4.144612 12 O 3.669544 4.468281 2.363911 2.620414 1.214638 13 C 2.651107 3.337419 1.913446 2.353227 2.670029 14 C 2.985563 3.914599 2.628380 3.462345 2.862677 15 C 2.628020 3.462245 2.985498 3.914379 3.491741 16 C 1.912676 2.352802 2.650727 3.336903 3.720079 17 H 3.523264 4.124040 2.450297 2.519479 2.963396 18 H 3.853548 4.854388 3.302428 4.123713 3.057795 19 H 3.301988 4.123496 3.853403 4.854127 4.148636 20 H 2.449770 2.519207 3.523044 4.123700 4.642950 21 C 2.555122 2.824751 2.555270 2.824643 3.783952 22 H 2.653533 2.526076 2.653555 2.525830 4.073163 23 H 3.617243 3.827861 3.617511 3.827919 4.750074 11 12 13 14 15 11 O 0.000000 12 O 5.355366 0.000000 13 C 4.698107 3.132102 0.000000 14 C 4.397351 3.468752 1.472615 0.000000 15 C 3.468702 4.397079 2.300173 1.363759 0.000000 16 C 3.131826 4.697644 2.289449 2.300240 1.472683 17 H 5.684848 2.996409 1.081671 2.246393 3.315009 18 H 5.094957 3.405236 2.254045 1.076116 2.194396 19 H 3.405014 5.094646 3.349701 2.194398 1.076113 20 H 2.996219 5.684531 3.338720 3.314996 2.246360 21 C 4.456705 4.456614 1.530894 2.380466 2.380465 22 H 4.697309 4.697081 2.216675 3.350499 3.350519 23 H 5.319075 5.319239 2.212320 2.843997 2.843956 16 17 18 19 20 16 C 0.000000 17 H 3.338728 0.000000 18 H 3.349763 2.660955 0.000000 19 H 2.254089 4.332149 2.681819 0.000000 20 H 1.081699 4.357834 4.332131 2.660891 0.000000 21 C 1.530958 2.289420 3.397935 3.397920 2.289389 22 H 2.216724 2.706680 4.343252 4.343275 2.706811 23 H 2.212361 2.728614 3.754500 3.754407 2.728307 21 22 23 21 C 0.000000 22 H 1.100913 0.000000 23 H 1.103606 1.762973 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0658316 1.0648798 0.6888156 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.9877205980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000038 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211281122167E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.27D-02 Max=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.53D-04 Max=3.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.04D-05 Max=7.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.63D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=4.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=7.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.09D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=2.54D-08 Max=4.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.82D-09 Max=7.39D-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 0.000484669 -0.000151801 -0.002366924 2 1 0.000047243 -0.000009424 -0.000139571 3 6 0.000485162 0.000151590 -0.002367190 4 1 0.000047313 0.000009376 -0.000139561 5 6 0.002368245 -0.001072425 0.001408928 6 6 0.037841110 -0.014297292 0.027120621 7 1 -0.001905449 0.001165071 -0.000681430 8 6 0.037870065 0.014253447 0.027126092 9 1 -0.001906691 -0.001162717 -0.000682592 10 6 0.002367798 0.001070397 0.001410493 11 8 -0.002308529 -0.000147997 -0.000656946 12 8 -0.002307359 0.000150961 -0.000656224 13 6 -0.036768026 -0.006023788 -0.030560641 14 6 -0.002932875 -0.005599552 0.005714015 15 6 -0.002926954 0.005601342 0.005712630 16 6 -0.036747183 0.006070056 -0.030552287 17 1 -0.000264695 -0.000449630 0.000116849 18 1 0.002106020 0.000448843 0.000558735 19 1 0.002104445 -0.000452316 0.000558033 20 1 -0.000262729 0.000450507 0.000118081 21 6 0.001683263 -0.000003346 -0.002461341 22 1 0.001727454 -0.000001617 -0.000093584 23 1 -0.000802295 0.000000315 0.001513812 ------------------------------------------------------------------- Cartesian Forces: Max 0.037870065 RMS 0.011801482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011988 at pt 45 Maximum DWI gradient std dev = 0.003377250 at pt 35 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 = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 1.49690 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958191 0.667800 0.559064 2 1 0 -2.645788 1.265682 1.163239 3 6 0 -1.959050 -0.665321 0.559113 4 1 0 -2.647422 -1.262271 1.163328 5 6 0 -1.009090 -1.465968 -0.281497 6 6 0 0.088481 -0.741912 -0.997258 7 1 0 0.349048 -1.217073 -1.954635 8 6 0 0.089263 0.741665 -0.997426 9 1 0 0.350679 1.216457 -1.954708 10 6 0 -1.007206 1.467169 -0.281634 11 8 0 -1.088614 -2.677060 -0.320115 12 8 0 -1.085165 2.678372 -0.320244 13 6 0 1.606166 1.140970 0.019015 14 6 0 1.196073 0.678854 1.366890 15 6 0 1.195029 -0.680211 1.366821 16 6 0 1.604282 -1.142865 0.018800 17 1 0 1.864448 2.175401 -0.171057 18 1 0 0.863275 1.343069 2.144641 19 1 0 0.861270 -1.343997 2.144521 20 1 0 1.861426 -2.177650 -0.171060 21 6 0 2.470996 -0.001565 -0.528646 22 1 0 2.555361 -0.001525 -1.626311 23 1 0 3.501972 -0.002459 -0.139057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 C 1.333122 2.136668 0.000000 4 H 2.136668 2.527953 1.093289 0.000000 5 C 2.481996 3.496849 1.500029 2.193888 0.000000 6 C 2.932285 4.021742 2.573042 3.524780 1.497075 7 H 3.898048 4.985403 3.456975 4.324646 2.169303 8 C 2.572973 3.524709 2.932237 4.021700 2.567602 9 H 3.457015 4.324676 3.898106 4.985463 3.441512 10 C 1.500046 2.193902 2.482011 3.496865 2.933138 11 O 3.566119 4.491140 2.361735 2.575289 1.214314 12 O 2.361728 2.575259 3.566123 4.491136 4.145220 13 C 3.635957 4.404987 4.033009 5.017772 3.704861 14 C 3.256084 3.891752 3.523367 4.310668 3.490012 15 C 3.523124 4.310431 3.255891 3.891611 2.862255 16 C 4.032568 5.017363 3.635564 4.404679 2.650337 17 H 4.173549 4.790633 4.818920 5.827105 4.639934 18 H 3.306163 3.644538 3.809600 4.480599 4.157233 19 H 3.809248 4.480268 3.305802 3.644221 3.065728 20 H 4.818625 5.826823 4.173288 4.790431 2.959485 21 C 4.609649 5.536233 4.609675 5.536277 3.783723 22 H 5.059250 6.036502 5.059310 6.036599 4.081474 23 H 5.545268 6.410858 5.545231 6.410802 4.744662 6 7 8 9 10 6 C 0.000000 7 H 1.100110 0.000000 8 C 1.483577 2.195539 0.000000 9 H 2.195601 2.433530 1.100069 0.000000 10 C 2.567623 3.441440 1.496983 2.169305 0.000000 11 O 2.364080 2.621085 3.678835 4.461270 4.145207 12 O 3.678877 4.461243 2.364041 2.621129 1.214323 13 C 2.623247 3.322049 1.869115 2.340412 2.650756 14 C 2.972294 3.917208 2.611315 3.469397 2.862431 15 C 2.610963 3.469290 2.972224 3.916992 3.489768 16 C 1.868365 2.339992 2.622871 3.321543 3.704377 17 H 3.513885 4.121465 2.426884 2.528336 2.959767 18 H 3.849543 4.860331 3.291408 4.133213 3.066091 19 H 3.290971 4.132985 3.849392 4.860073 4.156933 20 H 2.426372 2.528069 3.513665 4.121130 4.639610 21 C 2.538521 2.830825 2.538661 2.830720 3.783661 22 H 2.651297 2.540310 2.651314 2.540069 4.081311 23 H 3.596556 3.835693 3.596818 3.835752 4.744768 11 12 13 14 15 11 O 0.000000 12 O 5.355433 0.000000 13 C 4.685531 3.118006 0.000000 14 C 4.396355 3.471100 1.482732 0.000000 15 C 3.471049 4.396084 2.302676 1.359066 0.000000 16 C 3.117741 4.685075 2.283836 2.302747 1.482801 17 H 5.682356 2.995906 1.082998 2.247589 3.311754 18 H 5.103560 3.413958 2.260756 1.075561 2.192881 19 H 3.413728 5.103247 3.353761 2.192882 1.075558 20 H 2.995725 5.682042 3.333846 3.311737 2.247552 21 C 4.457868 4.457777 1.534031 2.383581 2.383579 22 H 4.705655 4.705432 2.216611 3.357057 3.357076 23 H 5.315990 5.316155 2.219571 2.837117 2.837076 16 17 18 19 20 16 C 0.000000 17 H 3.333860 0.000000 18 H 3.353828 2.656611 0.000000 19 H 2.260799 4.330639 2.687067 0.000000 20 H 1.083028 4.353052 4.330617 2.656541 0.000000 21 C 1.534098 2.288002 3.396951 3.396935 2.287966 22 H 2.216664 2.708160 4.346397 4.346418 2.708287 23 H 2.219610 2.724992 3.740113 3.740021 2.724677 21 22 23 21 C 0.000000 22 H 1.100902 0.000000 23 H 1.102130 1.762951 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0687739 1.0667642 0.6900583 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.2671135927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000068 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000034 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(RPM6) = 0.123827002036E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=9.64D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.43D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=6.55D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=6.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=8.94D-08 Max=8.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.06D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.80D-09 Max=6.41D-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 0.000509514 -0.000178900 -0.002791495 2 1 0.000050163 -0.000016248 -0.000165730 3 6 0.000510138 0.000178790 -0.002791671 4 1 0.000050262 0.000016189 -0.000165731 5 6 0.003033008 -0.001208676 0.002105676 6 6 0.039030533 -0.013716448 0.028221692 7 1 -0.001686823 0.001249735 -0.000413042 8 6 0.039071160 0.013675201 0.028235166 9 1 -0.001688231 -0.001247592 -0.000413985 10 6 0.003032653 0.001206460 0.002108313 11 8 -0.002660408 -0.000038933 -0.000973238 12 8 -0.002659622 0.000042524 -0.000972616 13 6 -0.038257840 -0.006234413 -0.030574642 14 6 -0.002757597 -0.004478476 0.004562664 15 6 -0.002752818 0.004479390 0.004561991 16 6 -0.038222445 0.006278895 -0.030556614 17 1 -0.000425034 -0.000514939 0.000022577 18 1 0.002347916 0.000487884 0.000549484 19 1 0.002346163 -0.000491736 0.000548858 20 1 -0.000422840 0.000515702 0.000023860 21 6 0.000634845 -0.000003108 -0.002843385 22 1 0.001932579 -0.000001984 -0.000060727 23 1 -0.001015278 0.000000681 0.001782594 ------------------------------------------------------------------- Cartesian Forces: Max 0.039071160 RMS 0.012091553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009955 at pt 67 Maximum DWI gradient std dev = 0.002567672 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 = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 1.79627 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957955 0.667716 0.557727 2 1 0 -2.645536 1.265575 1.162258 3 6 0 -1.958813 -0.665237 0.557776 4 1 0 -2.647170 -1.262165 1.162347 5 6 0 -1.007584 -1.466529 -0.280400 6 6 0 0.105974 -0.747863 -0.984477 7 1 0 0.340866 -1.210518 -1.956619 8 6 0 0.106778 0.747599 -0.984637 9 1 0 0.342490 1.209913 -1.956696 10 6 0 -1.005700 1.467729 -0.280535 11 8 0 -1.089561 -2.677056 -0.320499 12 8 0 -1.086111 2.678370 -0.320627 13 6 0 1.588926 1.138177 0.005469 14 6 0 1.194893 0.677025 1.368661 15 6 0 1.193851 -0.678382 1.368592 16 6 0 1.587061 -1.140052 0.005264 17 1 0 1.861839 2.172740 -0.171229 18 1 0 0.876258 1.345820 2.147612 19 1 0 0.874244 -1.346770 2.147489 20 1 0 1.858830 -2.174986 -0.171226 21 6 0 2.471025 -0.001566 -0.529975 22 1 0 2.566086 -0.001536 -1.626612 23 1 0 3.496124 -0.002454 -0.128894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093464 0.000000 3 C 1.332953 2.136592 0.000000 4 H 2.136592 2.527740 1.093464 0.000000 5 C 2.482068 3.496934 1.499815 2.193520 0.000000 6 C 2.939737 4.029047 2.578511 3.528904 1.500739 7 H 3.890279 4.977653 3.450802 4.319604 2.166465 8 C 2.578446 3.528837 2.939695 4.029010 2.576842 9 H 3.450847 4.319639 3.890341 4.977717 3.434532 10 C 1.499831 2.193532 2.482083 3.496949 2.934259 11 O 3.565513 4.490431 2.361013 2.574276 1.213961 12 O 2.361005 2.574247 3.565517 4.490427 4.145838 13 C 3.620316 4.391476 4.017935 5.004450 3.688913 14 C 3.255480 3.890744 3.522083 4.308651 3.487855 15 C 3.521840 4.308415 3.255286 3.890602 2.861235 16 C 4.017509 5.004055 3.619938 4.391181 2.630660 17 H 4.169808 4.787230 4.814868 5.823072 4.635708 18 H 3.319687 3.657922 3.822246 4.492981 4.165742 19 H 3.821890 4.492647 3.319321 3.657597 3.074128 20 H 4.814579 5.822796 4.169554 4.787034 2.954684 21 C 4.609435 5.536108 4.609460 5.536152 3.782740 22 H 5.068153 6.045194 5.068211 6.045289 4.090184 23 H 5.537829 6.402731 5.537792 6.402674 4.738127 6 7 8 9 10 6 C 0.000000 7 H 1.101946 0.000000 8 C 1.495462 2.198583 0.000000 9 H 2.198644 2.420431 1.101905 0.000000 10 C 2.576859 3.434459 1.500651 2.166472 0.000000 11 O 2.364732 2.621782 3.687894 4.453811 4.145826 12 O 3.687931 4.453782 2.364692 2.621829 1.213970 13 C 2.595435 3.305119 1.824726 2.325692 2.631062 14 C 2.958599 3.917865 2.593643 3.473983 2.861411 15 C 2.593306 3.473871 2.958519 3.917654 3.487612 16 C 1.824012 2.325285 2.595067 3.304630 3.688444 17 H 3.503478 4.116724 2.402687 2.534434 2.954957 18 H 3.845364 4.864794 3.280389 4.141102 3.074496 19 H 3.279960 4.140865 3.845205 4.864538 4.165441 20 H 2.402199 2.534175 3.503259 4.116398 4.635391 21 C 2.521308 2.834511 2.521434 2.834409 3.782680 22 H 2.649809 2.553849 2.649818 2.553614 4.090027 23 H 3.575020 3.841308 3.575268 3.841367 4.738233 11 12 13 14 15 11 O 0.000000 12 O 5.355426 0.000000 13 C 4.672959 3.103926 0.000000 14 C 4.395662 3.473047 1.492051 0.000000 15 C 3.472995 4.395392 2.305228 1.355407 0.000000 16 C 3.103676 4.672516 2.278230 2.305302 1.492119 17 H 5.679222 2.994727 1.084447 2.247942 3.308497 18 H 5.112685 3.423271 2.267110 1.074979 2.192061 19 H 3.423033 5.112371 3.357676 2.192062 1.074976 20 H 2.994556 5.678913 3.328831 3.308478 2.247901 21 C 4.458687 4.458598 1.537469 2.386172 2.386170 22 H 4.714667 4.714449 2.217538 3.363373 3.363390 23 H 5.312128 5.312293 2.226319 2.828432 2.828392 16 17 18 19 20 16 C 0.000000 17 H 3.328851 0.000000 18 H 3.357746 2.651828 0.000000 19 H 2.267150 4.328828 2.692591 0.000000 20 H 1.084478 4.347727 4.328802 2.651752 0.000000 21 C 1.537538 2.286354 3.395321 3.395305 2.286315 22 H 2.217595 2.709536 4.349213 4.349233 2.709657 23 H 2.226353 2.721057 3.723442 3.723353 2.720738 21 22 23 21 C 0.000000 22 H 1.100750 0.000000 23 H 1.100770 1.762989 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0728536 1.0678260 0.6913214 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.5760771444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000099 0.000000 0.000101 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.361323230379E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.27D-05 Max=6.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.90D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=7.63D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.69D-08 Max=3.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.96D-09 Max=5.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546840 -0.000197120 -0.003153650 2 1 0.000043646 -0.000022583 -0.000201788 3 6 0.000547587 0.000197081 -0.003153560 4 1 0.000043774 0.000022530 -0.000201777 5 6 0.003681467 -0.001279310 0.002770194 6 6 0.038302323 -0.012687543 0.028134959 7 1 -0.001394119 0.001278383 -0.000135901 8 6 0.038355434 0.012652059 0.028157717 9 1 -0.001395530 -0.001276443 -0.000136416 10 6 0.003681670 0.001276953 0.002774146 11 8 -0.002941417 0.000063029 -0.001307542 12 8 -0.002941184 -0.000058783 -0.001307110 13 6 -0.037921540 -0.006031020 -0.029295411 14 6 -0.002483243 -0.003443710 0.003274958 15 6 -0.002478963 0.003443610 0.003275628 16 6 -0.037869914 0.006070365 -0.029266333 17 1 -0.000563662 -0.000539870 -0.000071579 18 1 0.002509315 0.000502004 0.000504569 19 1 0.002507456 -0.000506076 0.000504128 20 1 -0.000561238 0.000540344 -0.000070236 21 6 -0.000523803 -0.000002747 -0.003076871 22 1 0.002063097 -0.000002341 -0.000012452 23 1 -0.001207995 0.000001188 0.001994326 ------------------------------------------------------------------- Cartesian Forces: Max 0.038355434 RMS 0.011850450 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= -0.0008580244 Current lowest Hessian eigenvalue = 0.0001485546 Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008941 at pt 29 Maximum DWI gradient std dev = 0.002121462 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 = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 2.09565 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957688 0.667622 0.556183 2 1 0 -2.645343 1.265431 1.161008 3 6 0 -1.958546 -0.665143 0.556232 4 1 0 -2.646976 -1.262021 1.161097 5 6 0 -1.005730 -1.467136 -0.278962 6 6 0 0.123415 -0.753491 -0.971491 7 1 0 0.334063 -1.203661 -1.957157 8 6 0 0.124246 0.753212 -0.971638 9 1 0 0.335680 1.203067 -1.957236 10 6 0 -1.003846 1.468335 -0.279095 11 8 0 -1.090631 -2.677019 -0.321016 12 8 0 -1.087181 2.678335 -0.321145 13 6 0 1.571554 1.135461 -0.007757 14 6 0 1.193815 0.675585 1.369893 15 6 0 1.192775 -0.676942 1.369825 16 6 0 1.569717 -1.137319 -0.007945 17 1 0 1.858452 2.169933 -0.171896 18 1 0 0.890431 1.348704 2.150388 19 1 0 0.888406 -1.349677 2.150263 20 1 0 1.855456 -2.172177 -0.171885 21 6 0 2.470509 -0.001568 -0.531427 22 1 0 2.577749 -0.001550 -1.626643 23 1 0 3.489089 -0.002446 -0.117322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093645 0.000000 3 C 1.332765 2.136483 0.000000 4 H 2.136483 2.527453 1.093646 0.000000 5 C 2.482112 3.496966 1.499533 2.193065 0.000000 6 C 2.946920 4.036040 2.583855 3.532931 1.504611 7 H 3.882100 4.969530 3.444297 4.314338 2.163516 8 C 2.583798 3.532870 2.946887 4.036012 2.585844 9 H 3.444345 4.314376 3.882165 4.969597 3.427239 10 C 1.499548 2.193075 2.482127 3.496981 2.935471 11 O 3.564813 4.489593 2.360188 2.573148 1.213588 12 O 2.360181 2.573119 3.564816 4.489589 4.146486 13 C 3.604503 4.377799 4.002732 4.991005 3.672799 14 C 3.254866 3.889818 3.520934 4.306923 3.485394 15 C 3.520693 4.306689 3.254673 3.889675 2.859428 16 C 4.002329 4.990631 3.604149 4.377524 2.610585 17 H 4.165328 4.783192 4.810125 5.818424 4.630688 18 H 3.334238 3.672534 3.835829 4.506421 4.174461 19 H 3.835471 4.506085 3.333865 3.672201 3.082642 20 H 4.809844 5.818156 4.165083 4.783003 2.948717 21 C 4.608648 5.535482 4.608672 5.535525 3.780987 22 H 5.077667 6.054497 5.077723 6.054588 4.099452 23 H 5.529012 6.393192 5.528976 6.393136 4.730205 6 7 8 9 10 6 C 0.000000 7 H 1.103886 0.000000 8 C 1.506703 2.201050 0.000000 9 H 2.201106 2.406728 1.103847 0.000000 10 C 2.585854 3.427164 1.504529 2.163528 0.000000 11 O 2.365795 2.622498 3.696718 4.445970 4.146475 12 O 3.696745 4.445938 2.365755 2.622546 1.213595 13 C 2.567883 3.286797 1.780416 2.309204 2.610960 14 C 2.944502 3.916631 2.575416 3.476266 2.859603 15 C 2.575102 3.476151 2.944408 3.916424 3.485153 16 C 1.779756 2.308824 2.567527 3.286334 3.672354 17 H 3.492293 4.109995 2.377847 2.537933 2.948980 18 H 3.841050 4.867858 3.269357 4.147473 3.083016 19 H 3.268944 4.147230 3.840878 4.867603 4.174158 20 H 2.377394 2.537687 3.492075 4.109680 4.630381 21 C 2.503576 2.835866 2.503682 2.835766 3.780929 22 H 2.649225 2.566795 2.649221 2.566567 4.099301 23 H 3.552666 3.844750 3.552892 3.844806 4.730310 11 12 13 14 15 11 O 0.000000 12 O 5.355355 0.000000 13 C 4.660511 3.089910 0.000000 14 C 4.395205 3.474703 1.500697 0.000000 15 C 3.474651 4.394936 2.307814 1.352527 0.000000 16 C 3.089683 4.660088 2.272781 2.307891 1.500761 17 H 5.675586 2.992909 1.085995 2.247650 3.305257 18 H 5.122392 3.433270 2.273101 1.074385 2.191787 19 H 3.433023 5.122078 3.361495 2.191789 1.074382 20 H 2.992747 5.675285 3.323854 3.305237 2.247608 21 C 4.459152 4.459064 1.541163 2.388200 2.388198 22 H 4.724384 4.724175 2.219463 3.369423 3.369440 23 H 5.307417 5.307578 2.232438 2.817768 2.817731 16 17 18 19 20 16 C 0.000000 17 H 3.323878 0.000000 18 H 3.361569 2.646598 0.000000 19 H 2.273135 4.326785 2.698382 0.000000 20 H 1.086026 4.342111 4.326757 2.646519 0.000000 21 C 1.541230 2.284577 3.392935 3.392920 2.284536 22 H 2.219523 2.710907 4.351573 4.351591 2.711024 23 H 2.232463 2.716834 3.704206 3.704123 2.716517 21 22 23 21 C 0.000000 22 H 1.100454 0.000000 23 H 1.099541 1.763120 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0771218 1.0690055 0.6925999 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9142708602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000132 0.000000 0.000127 Rot= 1.000000 0.000000 -0.000021 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(RPM6) = -0.481102568733E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.28D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.03D-05 Max=7.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=5.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=6.78D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.41D-08 Max=2.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=5.77D-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 0.000597818 -0.000205871 -0.003433530 2 1 0.000025342 -0.000028588 -0.000248348 3 6 0.000598632 0.000205856 -0.003433029 4 1 0.000025502 0.000028566 -0.000248299 5 6 0.004244737 -0.001302872 0.003357681 6 6 0.035731123 -0.011334963 0.026872172 7 1 -0.001075690 0.001253264 0.000109726 8 6 0.035795848 0.011307828 0.026904347 9 1 -0.001076908 -0.001251420 0.000109821 10 6 0.004246018 0.001300537 0.003363157 11 8 -0.003145656 0.000140695 -0.001640442 12 8 -0.003146135 -0.000135748 -0.001640296 13 6 -0.035792769 -0.005404938 -0.026860869 14 6 -0.002126266 -0.002558868 0.002002403 15 6 -0.002121679 0.002557618 0.002005097 16 6 -0.035725055 0.005436192 -0.026820615 17 1 -0.000661482 -0.000518820 -0.000153222 18 1 0.002585969 0.000491666 0.000433082 19 1 0.002584103 -0.000495780 0.000432958 20 1 -0.000658791 0.000518852 -0.000151777 21 6 -0.001650733 -0.000002362 -0.003139509 22 1 0.002109332 -0.000002672 0.000048063 23 1 -0.001363259 0.000001831 0.002131427 ------------------------------------------------------------------- Cartesian Forces: Max 0.035795848 RMS 0.011101543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009023 at pt 29 Maximum DWI gradient std dev = 0.001952070 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 = 0.29938 NET REACTION COORDINATE UP TO THIS POINT = 2.39503 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957368 0.667517 0.554382 2 1 0 -2.645287 1.265238 1.159329 3 6 0 -1.958226 -0.665038 0.554431 4 1 0 -2.646919 -1.261827 1.159419 5 6 0 -1.003457 -1.467803 -0.277120 6 6 0 0.140678 -0.758864 -0.958272 7 1 0 0.328548 -1.196473 -1.956375 8 6 0 0.141545 0.758574 -0.958400 9 1 0 0.330160 1.195890 -1.956452 10 6 0 -1.001572 1.469001 -0.277250 11 8 0 -1.091863 -2.676958 -0.321705 12 8 0 -1.088413 2.678276 -0.321834 13 6 0 1.554136 1.132921 -0.020663 14 6 0 1.192845 0.674436 1.370607 15 6 0 1.191808 -0.675793 1.370541 16 6 0 1.552337 -1.134766 -0.020829 17 1 0 1.854317 2.167123 -0.173054 18 1 0 0.906077 1.351731 2.152949 19 1 0 0.904041 -1.352728 2.152824 20 1 0 1.851339 -2.169369 -0.173033 21 6 0 2.469398 -0.001569 -0.532993 22 1 0 2.590477 -0.001568 -1.626315 23 1 0 3.480673 -0.002433 -0.104114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093830 0.000000 3 C 1.332556 2.136333 0.000000 4 H 2.136334 2.527066 1.093831 0.000000 5 C 2.482122 3.496928 1.499164 2.192496 0.000000 6 C 2.953724 4.042627 2.588914 3.536706 1.508512 7 H 3.873470 4.960981 3.437428 4.308811 2.160499 8 C 2.588867 3.536654 2.953704 4.042612 2.594596 9 H 3.437477 4.308850 3.873539 4.961051 3.419642 10 C 1.499177 2.192505 2.482137 3.496943 2.936804 11 O 3.564006 4.488597 2.359242 2.571872 1.213202 12 O 2.359234 2.571843 3.564010 4.488593 4.147190 13 C 3.588584 4.364063 3.987490 4.977577 3.656612 14 C 3.254246 3.889081 3.519884 4.305521 3.482518 15 C 3.519646 4.305289 3.254054 3.888938 2.856791 16 C 3.987120 4.977233 3.588262 4.363816 2.590112 17 H 4.160159 4.778607 4.804775 5.813288 4.624975 18 H 3.350057 3.688759 3.850564 4.521235 4.183458 19 H 3.850204 4.520897 3.349679 3.688419 3.091345 20 H 4.804508 5.813033 4.159928 4.778429 2.941579 21 C 4.607202 5.534325 4.607226 5.534366 3.778364 22 H 5.087829 6.064474 5.087883 6.064560 4.109323 23 H 5.518582 6.382059 5.518546 6.382005 4.720663 6 7 8 9 10 6 C 0.000000 7 H 1.105896 0.000000 8 C 1.517439 2.202983 0.000000 9 H 2.203028 2.392364 1.105861 0.000000 10 C 2.594593 3.419566 1.508439 2.160514 0.000000 11 O 2.367162 2.623271 3.705342 4.437736 4.147180 12 O 3.705355 4.437700 2.367122 2.623317 1.213209 13 C 2.540831 3.267280 1.736346 2.291149 2.590449 14 C 2.930031 3.913581 2.556675 3.476416 2.856962 15 C 2.556392 3.476305 2.929920 3.913377 3.482280 16 C 1.735765 2.290809 2.540494 3.266851 3.656201 17 H 3.480594 4.101462 2.352524 2.539067 2.941825 18 H 3.836684 4.869643 3.258349 4.152486 3.091721 19 H 3.257962 4.152244 3.836498 4.869389 4.183154 20 H 2.352122 2.538843 3.480380 4.101163 4.624683 21 C 2.485416 2.834969 2.485495 2.834869 3.778308 22 H 2.649773 2.579353 2.649754 2.579134 4.109181 23 H 3.529496 3.846101 3.529691 3.846151 4.720764 11 12 13 14 15 11 O 0.000000 12 O 5.355235 0.000000 13 C 4.648345 3.076019 0.000000 14 C 4.394958 3.476187 1.508765 0.000000 15 C 3.476134 4.394692 2.310449 1.350229 0.000000 16 C 3.075822 4.647952 2.267687 2.310528 1.508823 17 H 5.671614 2.990498 1.087615 2.246898 3.302087 18 H 5.132837 3.444163 2.278694 1.073790 2.191954 19 H 3.443910 5.132524 3.365282 2.191955 1.073787 20 H 2.990349 5.671326 3.319135 3.302069 2.246857 21 C 4.459252 4.459167 1.545073 2.389615 2.389614 22 H 4.734908 4.734709 2.222427 3.375188 3.375203 23 H 5.301747 5.301901 2.237753 2.804837 2.804804 16 17 18 19 20 16 C 0.000000 17 H 3.319162 0.000000 18 H 3.365357 2.640892 0.000000 19 H 2.278720 4.324591 2.704461 0.000000 20 H 1.087645 4.336493 4.324564 2.640812 0.000000 21 C 1.545137 2.282785 3.389643 3.389630 2.282745 22 H 2.222489 2.712401 4.353327 4.353343 2.712511 23 H 2.237765 2.712335 3.681935 3.681862 2.712027 21 22 23 21 C 0.000000 22 H 1.100006 0.000000 23 H 1.098461 1.763390 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0815822 1.0702893 0.6938848 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.2810314778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000167 0.000000 0.000150 Rot= 1.000000 0.000000 -0.000014 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(RPM6) = -0.125240901738E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.26D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=4.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=7.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=6.80D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.21D-08 Max=2.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=6.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000655915 -0.000204081 -0.003605417 2 1 -0.000007250 -0.000034793 -0.000304584 3 6 0.000656671 0.000204064 -0.003604380 4 1 -0.000007061 0.000034829 -0.000304470 5 6 0.004645288 -0.001299370 0.003825599 6 6 0.031302126 -0.009684476 0.024362916 7 1 -0.000768991 0.001174551 0.000295751 8 6 0.031374810 0.009667452 0.024402799 9 1 -0.000769840 -0.001172635 0.000296549 10 6 0.004648090 0.001297364 0.003832790 11 8 -0.003266494 0.000175109 -0.001951975 12 8 -0.003267810 -0.000169404 -0.001952213 13 6 -0.031815421 -0.004353176 -0.023291482 14 6 -0.001677801 -0.001818938 0.000843734 15 6 -0.001672032 0.001816358 0.000849040 16 6 -0.031734673 0.004374022 -0.023241838 17 1 -0.000702974 -0.000449057 -0.000213439 18 1 0.002567126 0.000455250 0.000343181 19 1 0.002565394 -0.000459203 0.000343518 20 1 -0.000700002 0.000448551 -0.000211850 21 6 -0.002622118 -0.000002049 -0.003004471 22 1 0.002058555 -0.000002947 0.000117375 23 1 -0.001461508 0.000002579 0.002172865 ------------------------------------------------------------------- Cartesian Forces: Max 0.031815421 RMS 0.009833896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009619 at pt 19 Maximum DWI gradient std dev = 0.002057864 at pt 36 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 = 0.29937 NET REACTION COORDINATE UP TO THIS POINT = 2.69440 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956963 0.667400 0.552224 2 1 0 -2.645518 1.264965 1.156946 3 6 0 -1.957821 -0.664921 0.552274 4 1 0 -2.647148 -1.261554 1.157037 5 6 0 -1.000645 -1.468574 -0.274744 6 6 0 0.157585 -0.764039 -0.944773 7 1 0 0.324165 -1.188856 -1.954390 8 6 0 0.158496 0.763742 -0.944876 9 1 0 0.325773 1.188287 -1.954460 10 6 0 -0.998758 1.469771 -0.274870 11 8 0 -1.093330 -2.676888 -0.322638 12 8 0 -1.089882 2.678208 -0.322767 13 6 0 1.536789 1.130708 -0.033224 14 6 0 1.192022 0.673507 1.370795 15 6 0 1.190989 -0.674867 1.370732 16 6 0 1.535042 -1.132544 -0.033358 17 1 0 1.849453 2.164505 -0.174724 18 1 0 0.923737 1.354929 2.155302 19 1 0 0.921689 -1.355952 2.155182 20 1 0 1.846496 -2.166755 -0.174692 21 6 0 2.467596 -0.001570 -0.534663 22 1 0 2.604536 -0.001589 -1.625482 23 1 0 3.470541 -0.002412 -0.088839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094021 0.000000 3 C 1.332321 2.136122 0.000000 4 H 2.136122 2.526520 1.094021 0.000000 5 C 2.482097 3.496796 1.498667 2.191764 0.000000 6 C 2.959955 4.048638 2.593437 3.540008 1.512218 7 H 3.864239 4.951835 3.430063 4.302902 2.157446 8 C 2.593406 3.539968 2.959955 4.048642 2.603059 9 H 3.430113 4.302940 3.864311 4.951909 3.411706 10 C 1.498679 2.191771 2.482112 3.496811 2.938345 11 O 3.563075 4.487389 2.358140 2.570400 1.212810 12 O 2.358133 2.570371 3.563079 4.487385 4.148020 13 C 3.572633 4.350428 3.972328 4.964370 3.640490 14 C 3.253645 3.888736 3.518931 4.304577 3.479095 15 C 3.518699 4.304351 3.253456 3.888594 2.853213 16 C 3.972002 4.964066 3.572356 4.350218 2.569219 17 H 4.154345 4.773602 4.798907 5.807830 4.618693 18 H 3.367638 3.707342 3.866894 4.538032 4.192915 19 H 3.866532 4.537692 3.367256 3.706994 3.100419 20 H 4.798660 5.807594 4.154132 4.773440 2.933203 21 C 4.604950 5.532592 4.604973 5.532632 3.774699 22 H 5.098747 6.075289 5.098797 6.075369 4.119935 23 H 5.506125 6.369019 5.506093 6.368969 4.709107 6 7 8 9 10 6 C 0.000000 7 H 1.107946 0.000000 8 C 1.527782 2.204360 0.000000 9 H 2.204390 2.377144 1.107917 0.000000 10 C 2.603038 3.411628 1.512158 2.157461 0.000000 11 O 2.368719 2.624147 3.713783 4.429026 4.148012 12 O 3.713776 4.428985 2.368680 2.624188 1.212814 13 C 2.514596 3.246800 1.692769 2.271789 2.569505 14 C 2.915210 3.908762 2.537449 3.474580 2.853377 15 C 2.537211 3.474479 2.915078 3.908561 3.478860 16 C 1.692294 2.271510 2.514288 3.246417 3.640125 17 H 3.468683 4.091301 2.326931 2.538122 2.933426 18 H 3.832425 4.870308 3.247491 4.156378 3.100792 19 H 3.247143 4.156145 3.832222 4.870055 4.192610 20 H 2.326597 2.537933 3.468478 4.091025 4.618423 21 C 2.466921 2.831884 2.466966 2.831782 3.774645 22 H 2.651842 2.591886 2.651805 2.591678 4.119804 23 H 3.505478 3.845466 3.505629 3.845501 4.709200 11 12 13 14 15 11 O 0.000000 12 O 5.355097 0.000000 13 C 4.636710 3.062351 0.000000 14 C 4.394963 3.477652 1.516300 0.000000 15 C 3.477601 4.394704 2.313174 1.348375 0.000000 16 C 3.062192 4.636358 2.263253 2.313251 1.516348 17 H 5.667534 2.987557 1.089274 2.245867 3.299098 18 H 5.144346 3.456379 2.283803 1.073203 2.192498 19 H 3.456120 5.144035 3.369117 2.192499 1.073201 20 H 2.987424 5.667267 3.314996 3.299084 2.245831 21 C 4.458977 4.458896 1.549159 2.390310 2.390310 22 H 4.746456 4.746273 2.226537 3.380625 3.380639 23 H 5.294941 5.295083 2.241975 2.789094 2.789068 16 17 18 19 20 16 C 0.000000 17 H 3.315022 0.000000 18 H 3.369192 2.634651 0.000000 19 H 2.283817 4.322364 2.710882 0.000000 20 H 1.089299 4.331261 4.322339 2.634574 0.000000 21 C 1.549215 2.281126 3.385189 3.385180 2.281090 22 H 2.226597 2.714187 4.354258 4.354273 2.714289 23 H 2.241971 2.707551 3.655784 3.655728 2.707263 21 22 23 21 C 0.000000 22 H 1.099381 0.000000 23 H 1.097569 1.763870 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0862467 1.0716583 0.6951596 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.6754440023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000207 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191444997153E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.75D-05 Max=7.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=3.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=6.76D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.17D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=6.08D-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 0.000703781 -0.000189182 -0.003628560 2 1 -0.000057311 -0.000042048 -0.000368044 3 6 0.000704322 0.000189177 -0.003626982 4 1 -0.000057100 0.000042173 -0.000367846 5 6 0.004781075 -0.001286926 0.004116807 6 6 0.024960331 -0.007702934 0.020484117 7 1 -0.000504436 0.001038109 0.000401609 8 6 0.025033062 0.007696456 0.020527097 9 1 -0.000504843 -0.001035948 0.000403032 10 6 0.004785589 0.001285690 0.004125785 11 8 -0.003291543 0.000140403 -0.002216531 12 8 -0.003293772 -0.000133818 -0.002217213 13 6 -0.025885019 -0.002894381 -0.018553424 14 6 -0.001105514 -0.001193842 -0.000118571 15 6 -0.001097751 0.001189680 -0.000110290 16 6 -0.025798853 0.002903628 -0.018499151 17 1 -0.000673035 -0.000330570 -0.000244817 18 1 0.002430634 0.000387328 0.000242329 19 1 0.002429245 -0.000390884 0.000243262 20 1 -0.000669875 0.000329539 -0.000243083 21 6 -0.003303703 -0.000001889 -0.002627538 22 1 0.001890473 -0.000003105 0.000191217 23 1 -0.001475757 0.000003343 0.002086796 ------------------------------------------------------------------- Cartesian Forces: Max 0.025885019 RMS 0.008021744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010513 at pt 19 Maximum DWI gradient std dev = 0.002582533 at pt 36 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 = 0.29934 NET REACTION COORDINATE UP TO THIS POINT = 2.99375 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956420 0.667267 0.549504 2 1 0 -2.646384 1.264538 1.153272 3 6 0 -1.957278 -0.664788 0.549556 4 1 0 -2.648012 -1.261126 1.153365 5 6 0 -0.997067 -1.469559 -0.271554 6 6 0 0.173794 -0.769039 -0.930909 7 1 0 0.320634 -1.180598 -1.951281 8 6 0 0.174757 0.768741 -0.930980 9 1 0 0.322240 1.180051 -1.951338 10 6 0 -0.995176 1.470756 -0.271672 11 8 0 -1.095206 -2.676852 -0.323972 12 8 0 -1.091759 2.678177 -0.324102 13 6 0 1.519736 1.129100 -0.045336 14 6 0 1.191478 0.672759 1.370392 15 6 0 1.190452 -0.674123 1.370337 16 6 0 1.518053 -1.130934 -0.045428 17 1 0 1.843852 2.162401 -0.176995 18 1 0 0.944515 1.358332 2.157517 19 1 0 0.942457 -1.359384 2.157407 20 1 0 1.840923 -2.164662 -0.176946 21 6 0 2.464904 -0.001571 -0.536398 22 1 0 2.620456 -0.001618 -1.623865 23 1 0 3.458070 -0.002379 -0.070648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094220 0.000000 3 C 1.332055 2.135800 0.000000 4 H 2.135801 2.525665 1.094220 0.000000 5 C 2.482039 3.496521 1.497959 2.190766 0.000000 6 C 2.965199 4.053720 2.596942 3.542447 1.515385 7 H 3.854025 4.941673 3.421861 4.296298 2.154372 8 C 2.596930 3.542422 2.965225 4.053748 2.611130 9 H 3.421908 4.296332 3.854102 4.941753 3.403333 10 C 1.497970 2.190770 2.482056 3.496537 2.940315 11 O 3.561991 4.485862 2.356825 2.568660 1.212409 12 O 2.356817 2.568631 3.561996 4.485859 4.149149 13 C 3.556795 4.337229 3.957468 4.951786 3.624707 14 C 3.253176 3.889284 3.518163 4.304497 3.474946 15 C 3.517940 4.304281 3.252994 3.889146 2.848468 16 C 3.957201 4.951535 3.556575 4.337068 2.547868 17 H 4.147927 4.768436 4.792646 5.802347 4.612038 18 H 3.388023 3.729860 3.885737 4.558084 4.203224 19 H 3.885377 4.557744 3.387641 3.729507 3.110265 20 H 4.792428 5.802139 4.147741 4.768296 2.923407 21 C 4.601591 5.530215 4.601613 5.530252 3.769665 22 H 5.110649 6.087301 5.110695 6.087374 4.131594 23 H 5.490876 6.353535 5.490849 6.353494 4.694808 6 7 8 9 10 6 C 0.000000 7 H 1.110001 0.000000 8 C 1.537780 2.205043 0.000000 9 H 2.205054 2.360649 1.109982 0.000000 10 C 2.611085 3.403251 1.515340 2.154385 0.000000 11 O 2.370333 2.625170 3.722012 4.419635 4.149143 12 O 3.721980 4.419582 2.370297 2.625200 1.212412 13 C 2.489726 3.225706 1.650210 2.251541 2.548086 14 C 2.900077 3.902155 2.517786 3.470851 2.848619 15 C 2.517605 3.470771 2.899923 3.901959 3.474719 16 C 1.649872 2.251345 2.489460 3.225385 3.624403 17 H 3.456996 4.079696 2.301447 2.535470 2.923597 18 H 3.828588 4.870073 3.237121 4.159531 3.110626 19 H 3.236826 4.159321 3.828369 4.869824 4.202920 20 H 2.301205 2.535336 3.456809 4.079457 4.611800 21 C 2.448231 2.826639 2.448234 2.826534 3.769613 22 H 2.656178 2.605067 2.656123 2.604875 4.131477 23 H 3.480558 3.842978 3.480652 3.842989 4.694884 11 12 13 14 15 11 O 0.000000 12 O 5.355030 0.000000 13 C 4.626103 3.049140 0.000000 14 C 4.395417 3.479393 1.523248 0.000000 15 C 3.479345 4.395171 2.316068 1.346883 0.000000 16 C 3.049028 4.625808 2.260034 2.316141 1.523283 17 H 5.663747 2.984204 1.090915 2.244778 3.296519 18 H 5.157612 3.470854 2.288228 1.072644 2.193402 19 H 3.470596 5.157307 3.373112 2.193402 1.072643 20 H 2.984093 5.663512 3.312001 3.296513 2.244751 21 C 4.458322 4.458247 1.553352 2.390017 2.390020 22 H 4.759490 4.759330 2.232008 3.385607 3.385620 23 H 5.286709 5.286829 2.244554 2.769449 2.769435 16 17 18 19 20 16 C 0.000000 17 H 3.312025 0.000000 18 H 3.373182 2.627790 0.000000 19 H 2.288228 4.320291 2.717717 0.000000 20 H 1.090934 4.327064 4.320272 2.627722 0.000000 21 C 1.553395 2.279836 3.379068 3.379066 2.279807 22 H 2.232064 2.716528 4.353974 4.353990 2.716617 23 H 2.244534 2.702459 3.624115 3.624086 2.702208 21 22 23 21 C 0.000000 22 H 1.098536 0.000000 23 H 1.096951 1.764676 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0911321 1.0730781 0.6963835 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.0950970445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000255 0.000000 0.000189 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.242749150586E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.68D-05 Max=6.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.74D-08 Max=5.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=5.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700426 -0.000155758 -0.003425469 2 1 -0.000128960 -0.000051370 -0.000432408 3 6 0.000700597 0.000155898 -0.003423610 4 1 -0.000128727 0.000051611 -0.000432138 5 6 0.004486310 -0.001280743 0.004125976 6 6 0.016729732 -0.005335095 0.015111033 7 1 -0.000308705 0.000832331 0.000412141 8 6 0.016788669 0.005337425 0.015148366 9 1 -0.000308814 -0.000829880 0.000413835 10 6 0.004492152 0.001280867 0.004136444 11 8 -0.003191750 -0.000003364 -0.002390174 12 8 -0.003194855 0.000011007 -0.002391243 13 6 -0.017948711 -0.001122484 -0.012649354 14 6 -0.000345118 -0.000648264 -0.000779123 15 6 -0.000334801 0.000642229 -0.000768063 16 6 -0.017871432 0.001120921 -0.012599497 17 1 -0.000554563 -0.000170279 -0.000239612 18 1 0.002131841 0.000275277 0.000136959 19 1 0.002131121 -0.000278168 0.000138558 20 1 -0.000551524 0.000168919 -0.000237837 21 6 -0.003499595 -0.000001942 -0.001933349 22 1 0.001568629 -0.000003028 0.000262802 23 1 -0.001361923 0.000003892 0.001815765 ------------------------------------------------------------------- Cartesian Forces: Max 0.017948711 RMS 0.005661554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011313 at pt 19 Maximum DWI gradient std dev = 0.004092822 at pt 73 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 = 0.29922 NET REACTION COORDINATE UP TO THIS POINT = 3.29297 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955660 0.667114 0.545700 2 1 0 -2.649027 1.263711 1.146644 3 6 0 -1.956518 -0.664635 0.545754 4 1 0 -2.650652 -1.260294 1.146741 5 6 0 -0.992237 -1.471104 -0.266816 6 6 0 0.188347 -0.773768 -0.916548 7 1 0 0.317252 -1.171307 -1.947031 8 6 0 0.189366 0.773475 -0.916582 9 1 0 0.318856 1.170795 -1.947067 10 6 0 -0.990339 1.472302 -0.266921 11 8 0 -1.097990 -2.677028 -0.326159 12 8 0 -1.094546 2.678360 -0.326289 13 6 0 1.503645 1.128743 -0.056622 14 6 0 1.191763 0.672200 1.369213 15 6 0 1.190751 -0.673573 1.369173 16 6 0 1.502042 -1.130584 -0.056662 17 1 0 1.837556 2.161523 -0.180139 18 1 0 0.970959 1.361874 2.159874 19 1 0 0.968899 -1.362960 2.159791 20 1 0 1.834665 -2.163803 -0.180066 21 6 0 2.460888 -0.001574 -0.537996 22 1 0 2.639253 -0.001658 -1.620790 23 1 0 3.442080 -0.002326 -0.047813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094450 0.000000 3 C 1.331750 2.135219 0.000000 4 H 2.135221 2.524006 1.094449 0.000000 5 C 2.482004 3.496003 1.496830 2.189275 0.000000 6 C 2.968346 4.056942 2.598208 3.543133 1.517303 7 H 3.841826 4.929397 3.411850 4.288100 2.151223 8 C 2.598215 3.543122 2.968401 4.056997 2.618495 9 H 3.411893 4.288126 3.841912 4.929486 3.394384 10 C 1.496838 2.189274 2.482024 3.496021 2.943407 11 O 3.560762 4.483781 2.355213 2.566580 1.212005 12 O 2.355206 2.566550 3.560768 4.483780 4.151151 13 C 3.541566 4.325593 3.943576 4.941029 3.610099 14 C 3.253379 3.892440 3.518080 4.306760 3.469899 15 C 3.517876 4.306563 3.253214 3.892313 2.842174 16 C 3.943382 4.940848 3.541419 4.325492 2.526173 17 H 4.141085 4.764016 4.786343 5.797711 4.605564 18 H 3.413701 3.760396 3.909252 4.584570 4.215298 19 H 3.908905 4.584241 3.413332 3.760048 3.121886 20 H 4.786167 5.797544 4.140941 4.763908 2.911827 21 C 4.596460 5.527224 4.596481 5.527257 3.762597 22 H 5.123882 6.101292 5.123921 6.101352 4.144906 23 H 5.471381 6.334917 5.471365 6.334890 4.676371 6 7 8 9 10 6 C 0.000000 7 H 1.112002 0.000000 8 C 1.547243 2.204622 0.000000 9 H 2.204615 2.342103 1.111994 0.000000 10 C 2.618425 3.394295 1.517275 2.151231 0.000000 11 O 2.371839 2.626277 3.729860 4.409143 4.151149 12 O 3.729800 4.409072 2.371805 2.626286 1.212006 13 C 2.467596 3.204904 1.610304 2.231430 2.526305 14 C 2.884852 3.893682 2.497983 3.465296 2.842300 15 C 2.497874 3.465249 2.884683 3.893500 3.469688 16 C 1.610130 2.231341 2.467392 3.204670 3.609874 17 H 3.446464 4.067061 2.277182 2.531803 2.911966 18 H 3.825941 4.869396 3.228264 4.162778 3.122214 19 H 3.228044 4.162615 3.825716 4.869164 4.215004 20 H 2.277052 2.531750 3.446312 4.066880 4.605372 21 C 2.429821 2.819368 2.429783 2.819261 3.762548 22 H 2.664405 2.620344 2.664337 2.620180 4.144812 23 H 3.454939 3.839023 3.454964 3.838998 4.676417 11 12 13 14 15 11 O 0.000000 12 O 5.355389 0.000000 13 C 4.617905 3.037208 0.000000 14 C 4.397111 3.482329 1.529283 0.000000 15 C 3.482286 4.396888 2.319296 1.345773 0.000000 16 C 3.037151 4.617686 2.259327 2.319358 1.529302 17 H 5.661300 2.980889 1.092422 2.244019 3.294919 18 H 5.174326 3.490051 2.291497 1.072171 2.194667 19 H 3.489807 5.174038 3.377428 2.194666 1.072171 20 H 2.980807 5.661113 3.311445 3.294921 2.244004 21 C 4.457415 4.457351 1.557450 2.387906 2.387912 22 H 4.775004 4.774881 2.239204 3.389607 3.389618 23 H 5.276717 5.276798 2.244309 2.743515 2.743520 16 17 18 19 20 16 C 0.000000 17 H 3.311462 0.000000 18 H 3.377489 2.620322 0.000000 19 H 2.291485 4.318775 2.724836 0.000000 20 H 1.092432 4.325327 4.318762 2.620273 0.000000 21 C 1.557476 2.279384 3.370072 3.370083 2.279365 22 H 2.239246 2.719843 4.351534 4.351554 2.719912 23 H 2.244280 2.697081 3.583484 3.583499 2.696898 21 22 23 21 C 0.000000 22 H 1.097386 0.000000 23 H 1.096821 1.766009 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0961801 1.0744391 0.6974047 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.5258483363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000317 0.000000 0.000197 Rot= 1.000000 0.000000 0.000022 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(RPM6) = -0.275521027369E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=4.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.64D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.55D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.98D-07 Max=3.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=6.75D-08 Max=6.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.22D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=5.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000528297 -0.000091646 -0.002817118 2 1 -0.000222102 -0.000063301 -0.000476031 3 6 0.000528107 0.000092391 -0.002815924 4 1 -0.000221846 0.000063656 -0.000475793 5 6 0.003420752 -0.001286474 0.003593898 6 6 0.007166389 -0.002607027 0.008322642 7 1 -0.000203518 0.000534182 0.000321316 8 6 0.007192710 0.002612940 0.008341551 9 1 -0.000203864 -0.000531858 0.000322498 10 6 0.003426142 0.001288666 0.003604395 11 8 -0.002885767 -0.000313987 -0.002365752 12 8 -0.002889420 0.000322783 -0.002366763 13 6 -0.008393163 0.000594794 -0.005898013 14 6 0.000715255 -0.000160575 -0.000925544 15 6 0.000727779 0.000152571 -0.000913331 16 6 -0.008346306 -0.000602961 -0.005866098 17 1 -0.000330286 0.000000087 -0.000188258 18 1 0.001576187 0.000094254 0.000028568 19 1 0.001576655 -0.000096190 0.000030638 20 1 -0.000328067 -0.000001320 -0.000186781 21 6 -0.002821095 -0.000002143 -0.000828358 22 1 0.001024243 -0.000002449 0.000315580 23 1 -0.001037082 0.000003608 0.001242676 ------------------------------------------------------------------- Cartesian Forces: Max 0.008393163 RMS 0.002910889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 28 Maximum DWI gradient std dev = 0.009245306 at pt 37 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 = 0.29841 NET REACTION COORDINATE UP TO THIS POINT = 3.59138 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955184 0.666997 0.539341 2 1 0 -2.659105 1.261434 1.130763 3 6 0 -1.956041 -0.664513 0.539393 4 1 0 -2.660721 -1.258003 1.130861 5 6 0 -0.985808 -1.474741 -0.258604 6 6 0 0.197006 -0.777340 -0.902222 7 1 0 0.311323 -1.161282 -1.941299 8 6 0 0.198051 0.777060 -0.902234 9 1 0 0.312899 1.160822 -1.941321 10 6 0 -0.983901 1.475950 -0.258683 11 8 0 -1.103796 -2.678547 -0.331016 12 8 0 -1.100359 2.679900 -0.331146 13 6 0 1.492301 1.131210 -0.064898 14 6 0 1.196533 0.672013 1.367293 15 6 0 1.195559 -0.673411 1.367285 16 6 0 1.490777 -1.133076 -0.064878 17 1 0 1.831924 2.163551 -0.184929 18 1 0 1.008068 1.364255 2.163747 19 1 0 1.006055 -1.365386 2.163727 20 1 0 1.829079 -2.165863 -0.184820 21 6 0 2.455468 -0.001580 -0.538150 22 1 0 2.660339 -0.001718 -1.614761 23 1 0 3.422998 -0.002245 -0.019965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094825 0.000000 3 C 1.331510 2.133844 0.000000 4 H 2.133847 2.519438 1.094823 0.000000 5 C 2.482630 3.495271 1.494865 2.186989 0.000000 6 C 2.965828 4.055490 2.593569 3.539925 1.516464 7 H 3.825341 4.912287 3.397287 4.275578 2.147620 8 C 2.593582 3.539920 2.965895 4.055555 2.624194 9 H 3.397314 4.275586 3.825425 4.912375 3.385907 10 C 1.494870 2.186981 2.482652 3.495290 2.950692 11 O 3.560204 4.480986 2.353777 2.564965 1.211739 12 O 2.353774 2.564940 3.560215 4.480991 4.156854 13 C 3.530686 4.322121 3.934571 4.938194 3.601323 14 C 3.258657 3.907596 3.522846 4.319637 3.466223 15 C 3.522693 4.319491 3.258537 3.907497 2.836195 16 C 3.934462 4.938093 3.530617 4.322075 2.507536 17 H 4.135991 4.765942 4.782391 5.798464 4.602414 18 H 3.450468 3.811271 3.942127 4.626349 4.231220 19 H 3.941845 4.626077 3.450173 3.810982 3.138018 20 H 4.782275 5.798355 4.135901 4.765871 2.899428 21 C 4.589317 5.526240 4.589335 5.526263 3.753762 22 H 5.137158 6.118002 5.137183 6.118036 4.159729 23 H 5.448444 6.317676 5.448444 6.317671 4.654327 6 7 8 9 10 6 C 0.000000 7 H 1.113625 0.000000 8 C 1.554401 2.202194 0.000000 9 H 2.202187 2.322104 1.113627 0.000000 10 C 2.624119 3.385822 1.516448 2.147619 0.000000 11 O 2.373384 2.626342 3.736618 4.397824 4.156856 12 O 3.736549 4.397740 2.373354 2.626321 1.211739 13 C 2.453867 3.189218 1.581656 2.216490 2.507583 14 C 2.872347 3.884759 2.481684 3.459287 2.836266 15 C 2.481647 3.459280 2.872213 3.884632 3.466060 16 C 1.581625 2.216498 2.453758 3.189106 3.601196 17 H 3.440394 4.056054 2.259740 2.529390 2.899501 18 H 3.826803 4.869825 3.225084 4.168480 3.138246 19 H 3.224965 4.168399 3.826625 4.869661 4.230979 20 H 2.259718 2.529424 3.440310 4.055974 4.602294 21 C 2.415575 2.812666 2.415527 2.812590 3.753725 22 H 2.679050 2.639903 2.679003 2.639813 4.159680 23 H 3.433100 3.836328 3.433075 3.836280 4.654332 11 12 13 14 15 11 O 0.000000 12 O 5.358449 0.000000 13 C 4.617877 3.031701 0.000000 14 C 4.404772 3.491708 1.532812 0.000000 15 C 3.491679 4.404612 2.322900 1.345424 0.000000 16 C 3.031686 4.617757 2.264287 2.322938 1.532820 17 H 5.664425 2.980986 1.093380 2.244505 3.295859 18 H 5.198851 3.521489 2.292520 1.071941 2.195811 19 H 3.521307 5.198626 3.381744 2.195810 1.071942 20 H 2.980935 5.664313 3.316398 3.295862 2.244502 21 C 4.458410 4.458373 1.560408 2.381042 2.381053 22 H 4.793968 4.793913 2.247202 3.389586 3.389595 23 H 5.267942 5.267969 2.239270 2.708552 2.708581 16 17 18 19 20 16 C 0.000000 17 H 3.316405 0.000000 18 H 3.381780 2.614171 0.000000 19 H 2.292510 4.318754 2.729641 0.000000 20 H 1.093382 4.329415 4.318745 2.614155 0.000000 21 C 1.560416 2.280650 3.355700 3.355727 2.280642 22 H 2.247217 2.723800 4.344307 4.344331 2.723830 23 H 2.239257 2.692471 3.530978 3.531044 2.692396 21 22 23 21 C 0.000000 22 H 1.095930 0.000000 23 H 1.097557 1.767774 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0998189 1.0750025 0.6971909 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.8174831228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000337 0.000000 0.000112 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289445520248E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.62D-05 Max=6.30D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=3.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.86D-08 Max=6.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.97D-09 Max=5.77D-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 -0.000201933 0.000026405 -0.001459030 2 1 -0.000242631 -0.000073563 -0.000395045 3 6 -0.000201745 -0.000023779 -0.001460616 4 1 -0.000242426 0.000073861 -0.000395190 5 6 0.000990101 -0.001174824 0.001815440 6 6 -0.000031759 -0.000343642 0.002041133 7 1 -0.000143086 0.000160447 0.000168250 8 6 -0.000038925 0.000344820 0.002038084 9 1 -0.000144237 -0.000159758 0.000168146 10 6 0.000990960 0.001179128 0.001820895 11 8 -0.002125351 -0.000617343 -0.001790075 12 8 -0.002128316 0.000625408 -0.001789507 13 6 -0.000434482 0.000849731 -0.000482970 14 6 0.001951749 0.000152978 -0.000093843 15 6 0.001962576 -0.000161119 -0.000085878 16 6 -0.000428105 -0.000855935 -0.000475735 17 1 -0.000048245 0.000056065 -0.000087783 18 1 0.000671810 -0.000126752 -0.000085823 19 1 0.000673792 0.000126125 -0.000084583 20 1 -0.000047692 -0.000056612 -0.000087213 21 6 -0.000647893 -0.000002035 0.000198545 22 1 0.000254535 -0.000000929 0.000252330 23 1 -0.000388695 0.000001322 0.000270468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128316 RMS 0.000875324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005281 at pt 33 Maximum DWI gradient std dev = 0.032915246 at pt 37 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 = 0.28783 NET REACTION COORDINATE UP TO THIS POINT = 3.87920 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960253 0.667132 0.531880 2 1 0 -2.678547 1.258471 1.109572 3 6 0 -1.961107 -0.664623 0.531917 4 1 0 -2.680155 -1.255012 1.109643 5 6 0 -0.985221 -1.479879 -0.252239 6 6 0 0.196314 -0.778312 -0.891263 7 1 0 0.305374 -1.156319 -1.933689 8 6 0 0.197329 0.778031 -0.891290 9 1 0 0.306877 1.155860 -1.933729 10 6 0 -0.983319 1.481111 -0.252302 11 8 0 -1.114028 -2.681753 -0.339065 12 8 0 -1.110602 2.683142 -0.339189 13 6 0 1.493714 1.133326 -0.065203 14 6 0 1.213050 0.672155 1.369213 15 6 0 1.212136 -0.673600 1.369239 16 6 0 1.492225 -1.135224 -0.065147 17 1 0 1.832912 2.165496 -0.188657 18 1 0 1.042105 1.363574 2.169849 19 1 0 1.040230 -1.364755 2.169900 20 1 0 1.830091 -2.167841 -0.188524 21 6 0 2.455319 -0.001591 -0.538500 22 1 0 2.666600 -0.001754 -1.612982 23 1 0 3.419584 -0.002213 -0.013799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095151 0.000000 3 C 1.331755 2.132298 0.000000 4 H 2.132301 2.513484 1.095151 0.000000 5 C 2.484992 3.495775 1.493953 2.185883 0.000000 6 C 2.960646 4.051747 2.587051 3.536233 1.515445 7 H 3.812751 4.898615 3.384954 4.264386 2.144201 8 C 2.587058 3.536231 2.960678 4.051778 2.627730 9 H 3.384961 4.264384 3.812784 4.898650 3.382905 10 C 1.493955 2.185879 2.485004 3.495785 2.960990 11 O 3.562256 4.480137 2.354775 2.566534 1.211871 12 O 2.354775 2.566524 3.562263 4.480141 4.165816 13 C 3.536062 4.336303 3.940173 4.950313 3.606791 14 C 3.281921 3.944073 3.544477 4.351827 3.477463 15 C 3.544401 4.351751 3.281868 3.944028 2.847394 16 C 3.940118 4.950260 3.536023 4.336270 2.508292 17 H 4.141542 4.781355 4.787837 5.809753 4.608110 18 H 3.490290 3.870204 3.976895 4.672927 4.249916 19 H 3.976754 4.672784 3.490157 3.870071 3.159503 20 H 4.787772 5.809689 4.141484 4.781298 2.898851 21 C 4.592404 5.537190 4.592410 5.537195 3.755609 22 H 5.143501 6.129524 5.143507 6.129529 4.168006 23 H 5.448709 6.327597 5.448710 6.327594 4.652167 6 7 8 9 10 6 C 0.000000 7 H 1.114197 0.000000 8 C 1.556344 2.199996 0.000000 9 H 2.199996 2.312180 1.114198 0.000000 10 C 2.627698 3.382873 1.515439 2.144199 0.000000 11 O 2.375922 2.623828 3.740950 4.391947 4.165819 12 O 3.740920 4.391911 2.375910 2.623813 1.211870 13 C 2.453565 3.185258 1.577742 2.213703 2.508317 14 C 2.871822 3.882828 2.480478 3.458981 2.847413 15 C 2.480469 3.458983 2.871768 3.882784 3.477383 16 C 1.577732 2.213709 2.453530 3.185234 3.606737 17 H 3.440657 4.051292 2.256964 2.528523 2.898895 18 H 3.830594 4.871515 3.229098 4.174094 3.159584 19 H 3.229060 4.174074 3.830521 4.871455 4.249796 20 H 2.256958 2.528545 3.440632 4.051285 4.608057 21 C 2.414714 2.811088 2.414703 2.811078 3.755602 22 H 2.688165 2.647879 2.688160 2.647875 4.168003 23 H 3.429540 3.836176 3.429533 3.836172 4.652170 11 12 13 14 15 11 O 0.000000 12 O 5.364896 0.000000 13 C 4.629270 3.042936 0.000000 14 C 4.425178 3.515973 1.532644 0.000000 15 C 3.515966 4.425105 2.324197 1.345755 0.000000 16 C 3.042916 4.629225 2.268550 2.324209 1.532648 17 H 5.674760 2.992473 1.093468 2.245274 3.297403 18 H 5.225727 3.559589 2.291816 1.071588 2.195442 19 H 3.559524 5.225617 3.382564 2.195443 1.071590 20 H 2.992425 5.674717 3.320551 3.297402 2.245273 21 C 4.468029 4.468032 1.561003 2.374138 2.374146 22 H 4.806080 4.806087 2.249375 3.385328 3.385333 23 H 5.276302 5.276324 2.236306 2.690035 2.690053 16 17 18 19 20 16 C 0.000000 17 H 3.320553 0.000000 18 H 3.382574 2.613619 0.000000 19 H 2.291816 4.319005 2.728330 0.000000 20 H 1.093468 4.333338 4.318997 2.613616 0.000000 21 C 1.561005 2.281676 3.346043 3.346061 2.281673 22 H 2.249378 2.724098 4.337386 4.337400 2.724107 23 H 2.236306 2.692038 3.505154 3.505194 2.692017 21 22 23 21 C 0.000000 22 H 1.095057 0.000000 23 H 1.097779 1.767589 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0949667 1.0738798 0.6936935 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.5121911798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000226 -0.000001 -0.000151 Rot= 1.000000 0.000000 0.000025 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(RPM6) = -0.294337247312E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.60D-05 Max=6.29D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.99D-07 Max=3.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.07D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=5.83D-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 -0.000805349 0.000056895 -0.000638678 2 1 -0.000077883 -0.000051337 -0.000185249 3 6 -0.000805254 -0.000054269 -0.000640029 4 1 -0.000077807 0.000051523 -0.000185502 5 6 -0.000333794 -0.000448494 0.000293653 6 6 -0.000029038 -0.000074726 0.001032226 7 1 -0.000020795 0.000028856 0.000080989 8 6 -0.000031108 0.000074077 0.001030876 9 1 -0.000021243 -0.000029013 0.000080943 10 6 -0.000334153 0.000450655 0.000294118 11 8 -0.001319075 -0.000042135 -0.000997458 12 8 -0.001320258 0.000045796 -0.000996409 13 6 0.000379994 0.000050109 0.000198849 14 6 0.001825562 0.000039358 0.000421265 15 6 0.001830025 -0.000043793 0.000423522 16 6 0.000382432 -0.000052652 0.000201084 17 1 0.000023228 -0.000000518 -0.000010899 18 1 0.000258235 -0.000043341 -0.000002300 19 1 0.000259374 0.000043442 -0.000002452 20 1 0.000023381 0.000000343 -0.000010785 21 6 0.000176786 -0.000000749 -0.000308398 22 1 -0.000010003 -0.000000130 -0.000021236 23 1 0.000026744 0.000000106 -0.000058133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830025 RMS 0.000515363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000263 at pt 32 Maximum DWI gradient std dev = 0.028682612 at pt 35 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 = 0.28480 NET REACTION COORDINATE UP TO THIS POINT = 4.16401 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969244 0.667185 0.525465 2 1 0 -2.694171 1.257724 1.095525 3 6 0 -1.970099 -0.664654 0.525493 4 1 0 -2.695782 -1.254239 1.095578 5 6 0 -0.988856 -1.481245 -0.250444 6 6 0 0.196609 -0.778677 -0.880965 7 1 0 0.304814 -1.153821 -1.925163 8 6 0 0.197611 0.778388 -0.881000 9 1 0 0.306287 1.153347 -1.925215 10 6 0 -0.986958 1.482490 -0.250506 11 8 0 -1.123897 -2.681761 -0.346536 12 8 0 -1.120474 2.683173 -0.346654 13 6 0 1.498157 1.133653 -0.062784 14 6 0 1.231887 0.672167 1.373905 15 6 0 1.231004 -0.673648 1.373943 16 6 0 1.496687 -1.135569 -0.062716 17 1 0 1.836604 2.165777 -0.189051 18 1 0 1.070643 1.363297 2.176662 19 1 0 1.068847 -1.364519 2.176738 20 1 0 1.833801 -2.168137 -0.188913 21 6 0 2.456996 -0.001594 -0.542971 22 1 0 2.661717 -0.001759 -1.618608 23 1 0 3.424557 -0.002206 -0.024344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095091 0.000000 3 C 1.331839 2.131843 0.000000 4 H 2.131844 2.511964 1.095091 0.000000 5 C 2.485748 3.495952 1.493899 2.185612 0.000000 6 C 2.959642 4.050933 2.585682 3.535366 1.515416 7 H 3.806964 4.892241 3.379383 4.258936 2.141372 8 C 2.585685 3.535367 2.959655 4.050945 2.628925 9 H 3.379383 4.258934 3.806972 4.892248 3.379842 10 C 1.493901 2.185611 2.485753 3.495957 2.963736 11 O 3.562364 4.479380 2.354828 2.566775 1.211903 12 O 2.354826 2.566769 3.562365 4.479380 4.167607 13 C 3.547746 4.351171 3.950795 4.963160 3.613606 14 C 3.311664 3.979235 3.572059 4.383502 3.493908 15 C 3.572021 4.383459 3.311647 3.979224 2.866814 16 C 3.950766 4.963131 3.547725 4.351152 2.516477 17 H 4.152203 4.796105 4.797176 5.821453 4.613867 18 H 3.528730 3.918396 4.010617 4.712345 4.268934 19 H 4.010551 4.712270 3.528684 3.918354 3.184176 20 H 4.797139 5.821412 4.152167 4.796066 2.905684 21 C 4.602219 5.550232 4.602220 5.550232 3.761494 22 H 5.146876 6.135011 5.146875 6.135007 4.169825 23 H 5.462917 6.346681 5.462917 6.346681 4.660139 6 7 8 9 10 6 C 0.000000 7 H 1.114805 0.000000 8 C 1.557066 2.198909 0.000000 9 H 2.198910 2.307169 1.114805 0.000000 10 C 2.628914 3.379835 1.515416 2.141371 0.000000 11 O 2.377200 2.620664 3.742281 4.386994 4.167609 12 O 3.742272 4.386987 2.377199 2.620662 1.211903 13 C 2.453662 3.181990 1.577058 2.211242 2.516491 14 C 2.874229 3.882981 2.483064 3.460125 2.866812 15 C 2.483066 3.460129 2.874209 3.882970 3.493869 16 C 1.577056 2.211244 2.453654 3.181995 3.613584 17 H 3.440660 4.047246 2.256090 2.526094 2.905712 18 H 3.834197 4.873124 3.233203 4.177764 3.184191 19 H 3.233196 4.177766 3.834171 4.873107 4.268877 20 H 2.256088 2.526104 3.440657 4.047259 4.613844 21 C 2.414010 2.805346 2.414013 2.805358 3.761497 22 H 2.687839 2.641253 2.687846 2.641274 4.169835 23 H 3.428754 3.830421 3.428756 3.830433 4.660143 11 12 13 14 15 11 O 0.000000 12 O 5.364935 0.000000 13 C 4.638219 3.055949 0.000000 14 C 4.445050 3.540914 1.532300 0.000000 15 C 3.540921 4.445014 2.324197 1.345815 0.000000 16 C 3.055933 4.638204 2.269223 2.324201 1.532302 17 H 5.682253 3.006136 1.093512 2.244857 3.297277 18 H 5.248335 3.593075 2.291423 1.071484 2.195271 19 H 3.593071 5.248280 3.382401 2.195271 1.071485 20 H 3.006099 5.682238 3.321203 3.297276 2.244857 21 C 4.477128 4.477142 1.561645 2.372606 2.372608 22 H 4.809517 4.809542 2.250249 3.384335 3.384336 23 H 5.288880 5.288899 2.236665 2.686574 2.686580 16 17 18 19 20 16 C 0.000000 17 H 3.321203 0.000000 18 H 3.382404 2.612904 0.000000 19 H 2.291424 4.318496 2.727817 0.000000 20 H 1.093513 4.333916 4.318493 2.612903 0.000000 21 C 1.561645 2.282026 3.343845 3.343851 2.282025 22 H 2.250249 2.724455 4.335777 4.335782 2.724458 23 H 2.236664 2.692373 3.499990 3.500004 2.692368 21 22 23 21 C 0.000000 22 H 1.094945 0.000000 23 H 1.097793 1.767371 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0868900 1.0740280 0.6901543 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.1054125257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000327 0.000000 -0.000140 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.297520617955E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=9.41D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=3.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=6.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=3.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.19D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=5.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696097 0.000013598 -0.000440377 2 1 -0.000074654 -0.000010077 -0.000094194 3 6 -0.000696127 -0.000012256 -0.000440671 4 1 -0.000074630 0.000010223 -0.000094272 5 6 -0.000303968 -0.000071038 0.000093802 6 6 0.000042919 -0.000026329 0.000741185 7 1 0.000001141 0.000013137 0.000054291 8 6 0.000042410 0.000025872 0.000740717 9 1 0.000001043 -0.000013217 0.000054259 10 6 -0.000304022 0.000071683 0.000093728 11 8 -0.000908298 0.000177361 -0.000711568 12 8 -0.000908393 -0.000175692 -0.000711284 13 6 0.000336644 0.000003723 0.000223259 14 6 0.001370414 0.000007200 0.000346100 15 6 0.001371809 -0.000009587 0.000346548 16 6 0.000337576 -0.000004520 0.000223642 17 1 0.000020918 -0.000002025 0.000003161 18 1 0.000175253 -0.000013145 0.000020960 19 1 0.000175599 0.000013039 0.000020859 20 1 0.000021010 0.000001991 0.000003161 21 6 0.000092594 0.000000003 -0.000361825 22 1 -0.000044397 0.000000021 -0.000028663 23 1 0.000021256 0.000000036 -0.000082819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371809 RMS 0.000380192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 72 Maximum DWI gradient std dev = 0.010700134 at pt 36 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 = 0.29843 NET REACTION COORDINATE UP TO THIS POINT = 4.46244 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979317 0.667171 0.519356 2 1 0 -2.709730 1.257800 1.082274 3 6 0 -1.980172 -0.664623 0.519383 4 1 0 -2.711342 -1.254291 1.082325 5 6 0 -0.992936 -1.480982 -0.249154 6 6 0 0.197368 -0.778815 -0.870680 7 1 0 0.305263 -1.151776 -1.916388 8 6 0 0.198365 0.778521 -0.870718 9 1 0 0.306727 1.151293 -1.916446 10 6 0 -0.991039 1.482235 -0.249218 11 8 0 -1.133441 -2.680148 -0.354202 12 8 0 -1.130016 2.681574 -0.354319 13 6 0 1.502921 1.133900 -0.059827 14 6 0 1.251183 0.672160 1.379022 15 6 0 1.250312 -0.673670 1.379062 16 6 0 1.501459 -1.135823 -0.059758 17 1 0 1.840541 2.166014 -0.188696 18 1 0 1.099294 1.363088 2.183773 19 1 0 1.097528 -1.364353 2.183855 20 1 0 1.837751 -2.168379 -0.188561 21 6 0 2.458313 -0.001592 -0.548378 22 1 0 2.654162 -0.001751 -1.625639 23 1 0 3.430176 -0.002202 -0.037993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095090 0.000000 3 C 1.331794 2.131856 0.000000 4 H 2.131856 2.512091 1.095090 0.000000 5 C 2.485582 3.495856 1.493896 2.185667 0.000000 6 C 2.959904 4.051302 2.585922 3.535661 1.515308 7 H 3.802726 4.887557 3.375427 4.254726 2.138543 8 C 2.585924 3.535662 2.959910 4.051308 2.628858 9 H 3.375426 4.254724 3.802725 4.887555 3.376071 10 C 1.493897 2.185667 2.485584 3.495858 2.963218 11 O 3.561342 4.478346 2.354240 2.566408 1.211931 12 O 2.354239 2.566404 3.561342 4.478345 4.166141 13 C 3.560796 4.366483 3.962588 4.976743 3.619773 14 C 3.342930 4.014955 3.601058 4.415976 3.510420 15 C 3.601036 4.415948 3.342926 4.014957 2.887040 16 C 3.962571 4.976724 3.560785 4.366472 2.525275 17 H 4.164035 4.810944 4.807466 5.833834 4.618748 18 H 3.568253 3.966490 4.045357 4.752347 4.287807 19 H 4.045321 4.752302 3.568238 3.966481 3.209855 20 H 4.807442 5.833807 4.164013 4.810920 2.913584 21 C 4.613010 5.563610 4.613011 5.563611 3.766862 22 H 5.149523 6.139267 5.149520 6.139263 4.169431 23 H 5.479171 6.367185 5.479172 6.367187 4.668543 6 7 8 9 10 6 C 0.000000 7 H 1.115458 0.000000 8 C 1.557336 2.197930 0.000000 9 H 2.197931 2.303069 1.115458 0.000000 10 C 2.628854 3.376073 1.515308 2.138544 0.000000 11 O 2.377577 2.616527 3.742043 4.381167 4.166142 12 O 3.742041 4.381171 2.377578 2.616530 1.211930 13 C 2.453656 3.178917 1.576612 2.208668 2.525281 14 C 2.876979 3.883456 2.486176 3.461455 2.887030 15 C 2.486179 3.461458 2.876971 3.883454 3.510396 16 C 1.576611 2.208668 2.453655 3.178926 3.619761 17 H 3.440514 4.043480 2.255445 2.523363 2.913599 18 H 3.838085 4.875074 3.237794 4.181485 3.209849 19 H 3.237796 4.181490 3.838075 4.875069 4.287775 20 H 2.255445 2.523368 3.440515 4.043494 4.618735 21 C 2.412431 2.798213 2.412435 2.798227 3.766864 22 H 2.685074 2.631428 2.685082 2.631450 4.169441 23 H 3.427468 3.822952 3.427471 3.822965 4.668545 11 12 13 14 15 11 O 0.000000 12 O 5.361724 0.000000 13 C 4.645861 3.068286 0.000000 14 C 4.464131 3.565435 1.531947 0.000000 15 C 3.565451 4.464106 2.324118 1.345831 0.000000 16 C 3.068279 4.645853 2.269723 2.324119 1.531948 17 H 5.688343 3.019511 1.093551 2.244256 3.296975 18 H 5.270122 3.626313 2.291110 1.071483 2.195165 19 H 3.626331 5.270086 3.382265 2.195165 1.071483 20 H 3.019491 5.688336 3.321706 3.296975 2.244255 21 C 4.484759 4.484768 1.562305 2.371914 2.371915 22 H 4.810020 4.810041 2.250961 3.383858 3.383858 23 H 5.300753 5.300761 2.237301 2.685276 2.685278 16 17 18 19 20 16 C 0.000000 17 H 3.321706 0.000000 18 H 3.382266 2.612039 0.000000 19 H 2.291110 4.317934 2.727441 0.000000 20 H 1.093552 4.334394 4.317933 2.612038 0.000000 21 C 1.562305 2.282439 3.342744 3.342745 2.282440 22 H 2.250961 2.725067 4.334976 4.334978 2.725068 23 H 2.237301 2.692733 3.497610 3.497615 2.692733 21 22 23 21 C 0.000000 22 H 1.094919 0.000000 23 H 1.097730 1.767149 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0783813 1.0749505 0.6868667 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.7165576085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000335 0.000000 -0.000141 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.299855137930E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=8.44D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=6.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.29D-08 Max=7.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=5.90D-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 -0.000486694 0.000010041 -0.000287516 2 1 -0.000047274 -0.000006222 -0.000064735 3 6 -0.000486656 -0.000009320 -0.000287463 4 1 -0.000047256 0.000006297 -0.000064734 5 6 -0.000213906 -0.000025548 0.000060579 6 6 0.000030258 -0.000015196 0.000502915 7 1 0.000001417 0.000007686 0.000036948 8 6 0.000030159 0.000014982 0.000502797 9 1 0.000001398 -0.000007716 0.000036940 10 6 -0.000213896 0.000025775 0.000060478 11 8 -0.000585284 0.000188880 -0.000490267 12 8 -0.000585204 -0.000188021 -0.000490259 13 6 0.000230966 -0.000005794 0.000164757 14 6 0.000930280 0.000005796 0.000226438 15 6 0.000930632 -0.000007209 0.000226455 16 6 0.000231313 0.000005514 0.000164711 17 1 0.000013104 -0.000002365 0.000003826 18 1 0.000119089 -0.000011788 0.000007386 19 1 0.000119189 0.000011667 0.000007323 20 1 0.000013153 0.000002362 0.000003804 21 6 0.000050031 0.000000119 -0.000248682 22 1 -0.000035899 0.000000039 -0.000007231 23 1 0.000001080 0.000000023 -0.000064468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930632 RMS 0.000258037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 35 Maximum DWI gradient std dev = 0.014534932 at pt 72 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 = 0.29940 NET REACTION COORDINATE UP TO THIS POINT = 4.76184 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989557 0.667148 0.513395 2 1 0 -2.725238 1.258041 1.069118 3 6 0 -1.990410 -0.664585 0.513425 4 1 0 -2.726847 -1.254511 1.069172 5 6 0 -0.997086 -1.480389 -0.247857 6 6 0 0.198122 -0.778885 -0.860373 7 1 0 0.305732 -1.149810 -1.907545 8 6 0 0.199117 0.778587 -0.860414 9 1 0 0.307193 1.149321 -1.907604 10 6 0 -0.995191 1.481647 -0.247923 11 8 0 -1.142730 -2.678128 -0.362035 12 8 0 -1.139303 2.679566 -0.362153 13 6 0 1.507641 1.134137 -0.056789 14 6 0 1.270534 0.672152 1.384103 15 6 0 1.269669 -0.673691 1.384142 16 6 0 1.506184 -1.136065 -0.056722 17 1 0 1.844370 2.166256 -0.188255 18 1 0 1.128040 1.362884 2.190745 19 1 0 1.126287 -1.364192 2.190825 20 1 0 1.841590 -2.168623 -0.188126 21 6 0 2.459456 -0.001590 -0.553785 22 1 0 2.646263 -0.001741 -1.632614 23 1 0 3.435611 -0.002201 -0.051841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095083 0.000000 3 C 1.331734 2.131961 0.000000 4 H 2.131961 2.512552 1.095083 0.000000 5 C 2.485240 3.495701 1.493914 2.185786 0.000000 6 C 2.960438 4.051917 2.586515 3.536214 1.515192 7 H 3.798768 4.883138 3.371766 4.250687 2.135692 8 C 2.586516 3.536215 2.960441 4.051920 2.628517 9 H 3.371764 4.250685 3.798765 4.883135 3.372133 10 C 1.493914 2.185785 2.485241 3.495702 2.962037 11 O 3.560107 4.477270 2.353581 2.566021 1.211951 12 O 2.353581 2.566019 3.560107 4.477270 4.163954 13 C 3.574015 4.381812 3.974532 4.990422 3.625729 14 C 3.374366 4.050761 3.630248 4.448625 3.526872 15 C 3.630234 4.448607 3.374366 4.050765 2.907294 16 C 3.974522 4.990410 3.574008 4.381806 2.534059 17 H 4.175959 4.825677 4.817837 5.846263 4.623359 18 H 3.607903 4.014572 4.080290 4.792581 4.306639 19 H 4.080269 4.792553 3.607897 4.014570 3.235643 20 H 4.817823 5.846247 4.175947 4.825663 2.921527 21 C 4.623830 5.576874 4.623831 5.576875 3.772019 22 H 5.152048 6.143242 5.152047 6.143240 4.168687 23 H 5.495450 6.387551 5.495451 6.387553 4.676779 6 7 8 9 10 6 C 0.000000 7 H 1.116124 0.000000 8 C 1.557473 2.196945 0.000000 9 H 2.196945 2.299132 1.116124 0.000000 10 C 2.628516 3.372137 1.515193 2.135693 0.000000 11 O 2.377677 2.611972 3.741365 4.374977 4.163954 12 O 3.741365 4.374983 2.377678 2.611976 1.211951 13 C 2.453618 3.175893 1.576218 2.206088 2.534060 14 C 2.879800 3.883984 2.489400 3.462810 2.907283 15 C 2.489403 3.462811 2.879795 3.883983 3.526855 16 C 1.576217 2.206087 2.453618 3.175900 3.625721 17 H 3.440310 4.039759 2.254834 2.520562 2.921533 18 H 3.842037 4.877069 3.242510 4.185196 3.235632 19 H 3.242512 4.185200 3.842031 4.877067 4.306618 20 H 2.254834 2.520564 3.440311 4.039769 4.623351 21 C 2.410771 2.790986 2.410774 2.790996 3.772019 22 H 2.682108 2.621399 2.682113 2.621415 4.168692 23 H 3.426120 3.815335 3.426122 3.815345 4.676778 11 12 13 14 15 11 O 0.000000 12 O 5.357694 0.000000 13 C 4.653064 3.080245 0.000000 14 C 4.482992 3.589768 1.531607 0.000000 15 C 3.589787 4.482970 2.324038 1.345843 0.000000 16 C 3.080247 4.653056 2.270203 2.324039 1.531607 17 H 5.693946 3.032496 1.093590 2.243645 3.296667 18 H 5.291773 3.659479 2.290814 1.071488 2.195064 19 H 3.659503 5.291745 3.382136 2.195063 1.071488 20 H 3.032492 5.693939 3.322198 3.296667 2.243645 21 C 4.491811 4.491813 1.562956 2.371259 2.371260 22 H 4.809770 4.809781 2.251645 3.383393 3.383393 23 H 5.312063 5.312062 2.237936 2.684072 2.684073 16 17 18 19 20 16 C 0.000000 17 H 3.322198 0.000000 18 H 3.382137 2.611164 0.000000 19 H 2.290815 4.317375 2.727076 0.000000 20 H 1.093590 4.334880 4.317374 2.611164 0.000000 21 C 1.562956 2.282870 3.341691 3.341692 2.282870 22 H 2.251645 2.725696 4.334199 4.334200 2.725697 23 H 2.237936 2.693114 3.495358 3.495360 2.693113 21 22 23 21 C 0.000000 22 H 1.094884 0.000000 23 H 1.097646 1.766894 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0760873 1.0699182 0.6836658 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.3389363409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000331 0.000000 -0.000140 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301305390180E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=9.64D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=3.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=6.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.19D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.02D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.36D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=5.93D-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 -0.000259130 0.000010444 -0.000153021 2 1 -0.000017834 -0.000006358 -0.000039704 3 6 -0.000259110 -0.000010077 -0.000152972 4 1 -0.000017826 0.000006377 -0.000039690 5 6 -0.000124290 -0.000034991 0.000031580 6 6 0.000010269 -0.000012708 0.000277204 7 1 0.000000459 0.000003948 0.000020618 8 6 0.000010246 0.000012645 0.000277177 9 1 0.000000455 -0.000003956 0.000020617 10 6 -0.000124252 0.000035100 0.000031515 11 8 -0.000300053 0.000140303 -0.000265272 12 8 -0.000300111 -0.000139860 -0.000265320 13 6 0.000123075 -0.000011793 0.000100507 14 6 0.000503616 0.000005972 0.000109551 15 6 0.000503705 -0.000006727 0.000109519 16 6 0.000123204 0.000011657 0.000100430 17 1 0.000005443 -0.000002883 0.000003270 18 1 0.000065901 -0.000011460 -0.000006679 19 1 0.000065937 0.000011382 -0.000006709 20 1 0.000005462 0.000002883 0.000003253 21 6 0.000017464 0.000000063 -0.000124421 22 1 -0.000021792 0.000000022 0.000007217 23 1 -0.000010838 0.000000016 -0.000038670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503705 RMS 0.000139616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 47 Maximum DWI gradient std dev = 0.025306321 at pt 73 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 = 0.29945 NET REACTION COORDINATE UP TO THIS POINT = 5.06129 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999723 0.667127 0.507524 2 1 0 -2.740492 1.258303 1.056117 3 6 0 -2.000575 -0.664549 0.507555 4 1 0 -2.742099 -1.254752 1.056176 5 6 0 -1.001286 -1.479762 -0.246579 6 6 0 0.198804 -0.778940 -0.850010 7 1 0 0.306173 -1.147834 -1.898642 8 6 0 0.199799 0.778641 -0.850050 9 1 0 0.307634 1.147345 -1.898701 10 6 0 -0.999392 1.481026 -0.246649 11 8 0 -1.151903 -2.675988 -0.370034 12 8 0 -1.148477 2.677438 -0.370156 13 6 0 1.512267 1.134369 -0.053683 14 6 0 1.289950 0.672143 1.389142 15 6 0 1.289088 -0.673712 1.389179 16 6 0 1.510815 -1.136303 -0.053620 17 1 0 1.848057 2.166501 -0.187759 18 1 0 1.156968 1.362682 2.197582 19 1 0 1.155222 -1.364036 2.197657 20 1 0 1.845284 -2.168871 -0.187638 21 6 0 2.460433 -0.001588 -0.559094 22 1 0 2.638216 -0.001731 -1.639410 23 1 0 3.440799 -0.002201 -0.065610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095072 0.000000 3 C 1.331676 2.132078 0.000000 4 H 2.132078 2.513055 1.095072 0.000000 5 C 2.484890 3.495548 1.493944 2.185917 0.000000 6 C 2.961001 4.052547 2.587148 3.536786 1.515089 7 H 3.794849 4.878757 3.368150 4.246686 2.132823 8 C 2.587149 3.536786 2.961002 4.052548 2.628148 9 H 3.368149 4.246685 3.794846 4.878754 3.368154 10 C 1.493944 2.185917 2.484890 3.495548 2.960788 11 O 3.558837 4.476178 2.352933 2.565680 1.211975 12 O 2.352933 2.565679 3.558838 4.476178 4.161640 13 C 3.587109 4.396928 3.986371 5.003931 3.631644 14 C 3.405764 4.086435 3.659439 4.481206 3.543450 15 C 3.659433 4.481198 3.405764 4.086437 2.927667 16 C 3.986367 5.003925 3.587106 4.396926 2.542803 17 H 4.187715 4.840127 4.828071 5.858488 4.627898 18 H 3.647574 4.062516 4.115329 4.832855 4.325675 19 H 4.115319 4.832842 3.647572 4.062516 3.261627 20 H 4.828065 5.858480 4.187709 4.840121 2.929386 21 C 4.634420 5.589799 4.634421 5.589800 3.777058 22 H 5.154336 6.146874 5.154335 6.146872 4.167796 23 H 5.511422 6.407457 5.511423 6.407458 4.684875 6 7 8 9 10 6 C 0.000000 7 H 1.116799 0.000000 8 C 1.557581 2.195943 0.000000 9 H 2.195944 2.295180 1.116799 0.000000 10 C 2.628148 3.368158 1.515090 2.132824 0.000000 11 O 2.377725 2.607274 3.740584 4.368632 4.161640 12 O 3.740585 4.368637 2.377725 2.607278 1.211975 13 C 2.453584 3.172852 1.575855 2.203498 2.542802 14 C 2.882714 3.884541 2.492740 3.464199 2.927659 15 C 2.492741 3.464200 2.882712 3.884541 3.543440 16 C 1.575854 2.203497 2.453584 3.172856 3.631640 17 H 3.440092 4.036006 2.254227 2.517719 2.929388 18 H 3.846094 4.879098 3.247359 4.188947 3.261619 19 H 3.247360 4.188949 3.846091 4.879097 4.325664 20 H 2.254227 2.517720 3.440092 4.036012 4.627894 21 C 2.409124 2.783722 2.409125 2.783728 3.777057 22 H 2.679167 2.611356 2.679170 2.611364 4.167799 23 H 3.424783 3.807671 3.424784 3.807677 4.684873 11 12 13 14 15 11 O 0.000000 12 O 5.353427 0.000000 13 C 4.660118 3.092051 0.000000 14 C 4.501925 3.614175 1.531281 0.000000 15 C 3.614191 4.501910 2.323966 1.345855 0.000000 16 C 3.092056 4.660113 2.270673 2.323966 1.531281 17 H 5.699358 3.045249 1.093630 2.243035 3.296360 18 H 5.313604 3.692823 2.290537 1.071496 2.194965 19 H 3.692842 5.313587 3.382018 2.194965 1.071496 20 H 3.045252 5.699353 3.322685 3.296360 2.243034 21 C 4.498570 4.498568 1.563604 2.370563 2.370563 22 H 4.809154 4.809158 2.252336 3.382906 3.382906 23 H 5.323037 5.323032 2.238564 2.682759 2.682760 16 17 18 19 20 16 C 0.000000 17 H 3.322685 0.000000 18 H 3.382018 2.610284 0.000000 19 H 2.290537 4.316818 2.726718 0.000000 20 H 1.093630 4.335372 4.316818 2.610283 0.000000 21 C 1.563604 2.283310 3.340586 3.340587 2.283310 22 H 2.252336 2.726330 4.333385 4.333386 2.726330 23 H 2.238565 2.693514 3.492969 3.492970 2.693514 21 22 23 21 C 0.000000 22 H 1.094847 0.000000 23 H 1.097562 1.766631 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0772841 1.0615513 0.6804993 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9671606261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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: "H:\Trans_states_complab\ex2_IRC_PM6.chk" B after Tr= 0.000332 0.000000 -0.000134 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301889359932E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=1.25D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=3.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.56D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.31D-05 Max=1.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.51D-06 Max=3.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.03D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.44D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.36D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=5.95D-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 -0.000035794 0.000010668 -0.000024534 2 1 0.000010128 -0.000006567 -0.000015287 3 6 -0.000035804 -0.000010601 -0.000024527 4 1 0.000010128 0.000006547 -0.000015281 5 6 -0.000034440 -0.000049340 0.000002352 6 6 -0.000006717 -0.000011641 0.000054732 7 1 -0.000000398 0.000000390 0.000004602 8 6 -0.000006712 0.000011659 0.000054738 9 1 -0.000000398 -0.000000388 0.000004602 10 6 -0.000034383 0.000049391 0.000002334 11 8 -0.000031416 0.000083379 -0.000038660 12 8 -0.000031540 -0.000083331 -0.000038713 13 6 0.000020447 -0.000017201 0.000036052 14 6 0.000084749 0.000006307 -0.000002020 15 6 0.000084749 -0.000006474 -0.000002041 16 6 0.000020475 0.000017167 0.000036012 17 1 -0.000001625 -0.000003413 0.000002616 18 1 0.000013559 -0.000011330 -0.000020157 19 1 0.000013577 0.000011316 -0.000020172 20 1 -0.000001622 0.000003419 0.000002607 21 6 -0.000008693 0.000000019 -0.000006028 22 1 -0.000007336 0.000000007 0.000019983 23 1 -0.000020932 0.000000016 -0.000013209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084749 RMS 0.000029095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000057 at pt 127 Maximum DWI gradient std dev = 0.088393841 at pt 209 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 = 0.29953 NET REACTION COORDINATE UP TO THIS POINT = 5.36082 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000527 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.047660 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07785 -5.36082 2 -0.07779 -5.06129 3 -0.07765 -4.76184 4 -0.07741 -4.46244 5 -0.07708 -4.16401 6 -0.07660 -3.87920 7 -0.07521 -3.59138 8 -0.07193 -3.29297 9 -0.06680 -2.99375 10 -0.06018 -2.69440 11 -0.05247 -2.39503 12 -0.04405 -2.09565 13 -0.03528 -1.79627 14 -0.02653 -1.49690 15 -0.01822 -1.19753 16 -0.01082 -0.89816 17 -0.00493 -0.59880 18 -0.00121 -0.29944 19 0.00000 0.00000 20 -0.00100 0.29936 21 -0.00344 0.59862 22 -0.00659 0.89789 23 -0.00998 1.19717 24 -0.01335 1.49646 25 -0.01655 1.79578 26 -0.01954 2.09513 27 -0.02228 2.39450 28 -0.02477 2.69388 29 -0.02701 2.99327 30 -0.02902 3.29267 31 -0.03080 3.59207 32 -0.03239 3.89147 33 -0.03378 4.19086 34 -0.03501 4.49026 35 -0.03609 4.78967 36 -0.03703 5.08907 37 -0.03785 5.38847 38 -0.03857 5.68788 39 -0.03919 5.98729 40 -0.03973 6.28670 41 -0.04019 6.58611 42 -0.04059 6.88552 43 -0.04093 7.18493 44 -0.04122 7.48434 45 -0.04146 7.78374 46 -0.04166 8.08314 47 -0.04183 8.38253 48 -0.04197 8.68190 49 -0.04208 8.98125 50 -0.04217 9.28056 51 -0.04224 9.57981 52 -0.04230 9.87897 53 -0.04234 10.17800 -------------------------------------------------------------------------- Total number of points: 52 Total number of gradient calculations: 53 Total number of Hessian calculations: 53 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999723 0.667127 0.507524 2 1 0 -2.740492 1.258303 1.056117 3 6 0 -2.000575 -0.664549 0.507555 4 1 0 -2.742099 -1.254752 1.056176 5 6 0 -1.001286 -1.479762 -0.246579 6 6 0 0.198804 -0.778940 -0.850010 7 1 0 0.306173 -1.147834 -1.898642 8 6 0 0.199799 0.778641 -0.850050 9 1 0 0.307634 1.147345 -1.898701 10 6 0 -0.999392 1.481026 -0.246649 11 8 0 -1.151903 -2.675988 -0.370034 12 8 0 -1.148477 2.677438 -0.370156 13 6 0 1.512267 1.134369 -0.053683 14 6 0 1.289950 0.672143 1.389142 15 6 0 1.289088 -0.673712 1.389179 16 6 0 1.510815 -1.136303 -0.053620 17 1 0 1.848057 2.166501 -0.187759 18 1 0 1.156968 1.362682 2.197582 19 1 0 1.155222 -1.364036 2.197657 20 1 0 1.845284 -2.168871 -0.187638 21 6 0 2.460433 -0.001588 -0.559094 22 1 0 2.638216 -0.001731 -1.639410 23 1 0 3.440799 -0.002201 -0.065610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095072 0.000000 3 C 1.331676 2.132078 0.000000 4 H 2.132078 2.513055 1.095072 0.000000 5 C 2.484890 3.495548 1.493944 2.185917 0.000000 6 C 2.961001 4.052547 2.587148 3.536786 1.515089 7 H 3.794849 4.878757 3.368150 4.246686 2.132823 8 C 2.587149 3.536786 2.961002 4.052548 2.628148 9 H 3.368149 4.246685 3.794846 4.878754 3.368154 10 C 1.493944 2.185917 2.484890 3.495548 2.960788 11 O 3.558837 4.476178 2.352933 2.565680 1.211975 12 O 2.352933 2.565679 3.558838 4.476178 4.161640 13 C 3.587109 4.396928 3.986371 5.003931 3.631644 14 C 3.405764 4.086435 3.659439 4.481206 3.543450 15 C 3.659433 4.481198 3.405764 4.086437 2.927667 16 C 3.986367 5.003925 3.587106 4.396926 2.542803 17 H 4.187715 4.840127 4.828071 5.858488 4.627898 18 H 3.647574 4.062516 4.115329 4.832855 4.325675 19 H 4.115319 4.832842 3.647572 4.062516 3.261627 20 H 4.828065 5.858480 4.187709 4.840121 2.929386 21 C 4.634420 5.589799 4.634421 5.589800 3.777058 22 H 5.154336 6.146874 5.154335 6.146872 4.167796 23 H 5.511422 6.407457 5.511423 6.407458 4.684875 6 7 8 9 10 6 C 0.000000 7 H 1.116799 0.000000 8 C 1.557581 2.195943 0.000000 9 H 2.195944 2.295180 1.116799 0.000000 10 C 2.628148 3.368158 1.515090 2.132824 0.000000 11 O 2.377725 2.607274 3.740584 4.368632 4.161640 12 O 3.740585 4.368637 2.377725 2.607278 1.211975 13 C 2.453584 3.172852 1.575855 2.203498 2.542802 14 C 2.882714 3.884541 2.492740 3.464199 2.927659 15 C 2.492741 3.464200 2.882712 3.884541 3.543440 16 C 1.575854 2.203497 2.453584 3.172856 3.631640 17 H 3.440092 4.036006 2.254227 2.517719 2.929388 18 H 3.846094 4.879098 3.247359 4.188947 3.261619 19 H 3.247360 4.188949 3.846091 4.879097 4.325664 20 H 2.254227 2.517720 3.440092 4.036012 4.627894 21 C 2.409124 2.783722 2.409125 2.783728 3.777057 22 H 2.679167 2.611356 2.679170 2.611364 4.167799 23 H 3.424783 3.807671 3.424784 3.807677 4.684873 11 12 13 14 15 11 O 0.000000 12 O 5.353427 0.000000 13 C 4.660118 3.092051 0.000000 14 C 4.501925 3.614175 1.531281 0.000000 15 C 3.614191 4.501910 2.323966 1.345855 0.000000 16 C 3.092056 4.660113 2.270673 2.323966 1.531281 17 H 5.699358 3.045249 1.093630 2.243035 3.296360 18 H 5.313604 3.692823 2.290537 1.071496 2.194965 19 H 3.692842 5.313587 3.382018 2.194965 1.071496 20 H 3.045252 5.699353 3.322685 3.296360 2.243034 21 C 4.498570 4.498568 1.563604 2.370563 2.370563 22 H 4.809154 4.809158 2.252336 3.382906 3.382906 23 H 5.323037 5.323032 2.238564 2.682759 2.682760 16 17 18 19 20 16 C 0.000000 17 H 3.322685 0.000000 18 H 3.382018 2.610284 0.000000 19 H 2.290537 4.316818 2.726718 0.000000 20 H 1.093630 4.335372 4.316818 2.610283 0.000000 21 C 1.563604 2.283310 3.340586 3.340587 2.283310 22 H 2.252336 2.726330 4.333385 4.333386 2.726330 23 H 2.238565 2.693514 3.492969 3.492970 2.693514 21 22 23 21 C 0.000000 22 H 1.094847 0.000000 23 H 1.097562 1.766631 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0772841 1.0615513 0.6804993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18735 -1.18520 -1.16479 -1.06337 -0.97757 Alpha occ. eigenvalues -- -0.95047 -0.91465 -0.87866 -0.80012 -0.77950 Alpha occ. eigenvalues -- -0.74165 -0.69547 -0.66753 -0.63561 -0.61448 Alpha occ. eigenvalues -- -0.61242 -0.60291 -0.56275 -0.56189 -0.53166 Alpha occ. eigenvalues -- -0.52986 -0.51582 -0.51270 -0.48696 -0.48631 Alpha occ. eigenvalues -- -0.46816 -0.46291 -0.45911 -0.43378 -0.42384 Alpha occ. eigenvalues -- -0.39462 -0.37921 -0.37643 Alpha virt. eigenvalues -- -0.04586 0.01036 0.01942 0.04370 0.08119 Alpha virt. eigenvalues -- 0.09189 0.09804 0.10354 0.11280 0.11291 Alpha virt. eigenvalues -- 0.12076 0.12984 0.13227 0.14438 0.15411 Alpha virt. eigenvalues -- 0.15647 0.15841 0.18265 0.18444 0.19385 Alpha virt. eigenvalues -- 0.19433 0.19530 0.19710 0.19712 0.20143 Alpha virt. eigenvalues -- 0.21321 0.21536 0.21795 0.21881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.231985 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.815529 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.231985 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.815529 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.481402 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.253798 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.829404 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.253798 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.481402 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.460252 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.460252 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.036312 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.179198 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.179197 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.036312 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859998 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844795 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.844795 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859998 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.309212 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856757 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.848688 Mulliken charges: 1 1 C -0.231985 2 H 0.184471 3 C -0.231985 4 H 0.184471 5 C 0.518598 6 C -0.253798 7 H 0.170596 8 C -0.253798 9 H 0.170596 10 C 0.518598 11 O -0.460252 12 O -0.460252 13 C -0.036312 14 C -0.179198 15 C -0.179197 16 C -0.036312 17 H 0.140002 18 H 0.155205 19 H 0.155205 20 H 0.140002 21 C -0.309212 22 H 0.143243 23 H 0.151312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047515 3 C -0.047515 5 C 0.518598 6 C -0.083202 8 C -0.083201 10 C 0.518598 11 O -0.460252 12 O -0.460252 13 C 0.103690 14 C -0.023992 15 C -0.023992 16 C 0.103690 21 C -0.014656 APT charges: 1 1 C -0.231985 2 H 0.184471 3 C -0.231985 4 H 0.184471 5 C 0.518598 6 C -0.253798 7 H 0.170596 8 C -0.253798 9 H 0.170596 10 C 0.518598 11 O -0.460252 12 O -0.460252 13 C -0.036312 14 C -0.179198 15 C -0.179197 16 C -0.036312 17 H 0.140002 18 H 0.155205 19 H 0.155205 20 H 0.140002 21 C -0.309212 22 H 0.143243 23 H 0.151312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.047515 3 C -0.047515 5 C 0.518598 6 C -0.083202 8 C -0.083201 10 C 0.518598 11 O -0.460252 12 O -0.460252 13 C 0.103690 14 C -0.023992 15 C -0.023992 16 C 0.103690 21 C -0.014656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5580 Y= -0.0010 Z= 0.3262 Tot= 1.5918 N-N= 4.399671606261D+02 E-N=-7.943023670503D+02 KE=-4.157679440928D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.454 0.041 109.106 -7.331 0.003 42.282 This type of calculation cannot be archived. IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 09:17:05 2016.