Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9448. 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 29-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=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=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------- ex2exoIRC --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09408 -1.35483 0.1008 H -0.93473 -2.42866 0.00772 C -2.02347 -0.70301 -0.70253 C -2.02349 0.70333 -0.70226 C -1.0941 1.35485 0.1013 H -0.93474 2.42872 0.00865 C -0.70288 -0.77074 1.43428 H 0.2886 -1.16071 1.74072 H -1.42138 -1.14266 2.19441 C -0.70294 0.77023 1.43457 H 0.28842 1.16008 1.74149 H -1.42165 1.1418 2.1947 H -2.61823 -1.24798 -1.42865 H -2.61827 1.24856 -1.42816 C 2.36105 0.00012 0.35926 H 3.40316 0.0001 0.01287 H 2.21744 0.0003 1.44741 O 1.6973 1.16509 -0.19904 O 1.69734 -1.16496 -0.19881 C 0.6282 -0.70045 -0.99635 H 0.36803 -1.41665 -1.7524 C 0.62813 0.70041 -0.99634 H 0.36785 1.41648 -1.75246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 -1.094084 -1.354825 0.100802 2 1 0 -0.934730 -2.428663 0.007718 3 6 0 -2.023475 -0.703011 -0.702525 4 6 0 -2.023486 0.703329 -0.702255 5 6 0 -1.094099 1.354851 0.101295 6 1 0 -0.934743 2.428716 0.008646 7 6 0 -0.702881 -0.770736 1.434278 8 1 0 0.288597 -1.160709 1.740716 9 1 0 -1.421384 -1.142662 2.194406 10 6 0 -0.702943 0.770233 1.434568 11 1 0 0.288419 1.160084 1.741493 12 1 0 -1.421648 1.141802 2.194699 13 1 0 -2.618228 -1.247975 -1.428650 14 1 0 -2.618268 1.248561 -1.428159 15 6 0 2.361045 0.000124 0.359263 16 1 0 3.403164 0.000097 0.012873 17 1 0 2.217444 0.000301 1.447407 18 8 0 1.697300 1.165094 -0.199036 19 8 0 1.697336 -1.164956 -0.198807 20 6 0 0.628202 -0.700453 -0.996348 21 1 0 0.368029 -1.416651 -1.752401 22 6 0 0.628126 0.700408 -0.996335 23 1 0 0.367846 1.416482 -1.752460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089581 0.000000 3 C 1.390670 2.160483 0.000000 4 C 2.396808 3.390992 1.406340 0.000000 5 C 2.709676 3.788025 2.396803 1.390659 0.000000 6 H 3.788016 4.857379 3.390990 2.160486 1.089571 7 C 1.507434 2.199443 2.512863 2.912325 2.539294 8 H 2.153789 2.471339 3.394789 3.845578 3.305691 9 H 2.129628 2.583067 2.991323 3.487242 3.275027 10 C 2.539251 3.510351 2.912288 2.512832 1.507448 11 H 3.305745 4.169074 3.845673 3.394913 2.153959 12 H 3.274882 4.215234 3.487039 2.991122 2.129558 13 H 2.161864 2.508255 1.085345 2.165400 3.382071 14 H 3.382082 4.291622 2.165400 1.085348 2.161855 15 C 3.720296 4.109102 4.565721 4.565680 3.720195 16 H 4.697743 4.971542 5.518566 5.518557 4.697718 17 H 3.823078 4.231876 4.806480 4.806327 3.822714 18 O 3.772495 4.459307 4.193743 3.782949 2.813914 19 O 2.813866 2.927009 3.783062 4.193860 3.772479 20 C 2.144344 2.537246 2.667907 3.014721 2.897484 21 H 2.361347 2.412337 2.707547 3.363996 3.640773 22 C 2.897188 3.638918 3.014448 2.667871 2.144562 23 H 3.640324 4.424937 3.363485 2.707395 2.361671 6 7 8 9 10 6 H 0.000000 7 C 3.510367 0.000000 8 H 4.169005 1.108608 0.000000 9 H 4.215342 1.110122 1.769236 0.000000 10 C 2.199443 1.540969 2.192126 2.180064 0.000000 11 H 2.471500 2.192059 2.320793 2.903652 1.108596 12 H 2.583032 2.180061 2.903893 2.284464 1.110135 13 H 4.291620 3.477451 4.301410 3.817075 3.992430 14 H 2.508272 3.992470 4.929119 4.502605 3.477423 15 C 4.108918 3.337293 2.747906 4.356659 3.337270 16 H 4.971483 4.412956 3.746123 5.416756 4.412985 17 H 4.231255 3.020425 2.270336 3.886572 3.020202 18 O 2.927033 3.489416 3.340126 4.558563 2.930144 19 O 4.459300 2.929747 2.397147 3.931206 3.489156 20 C 3.639301 2.772123 2.796191 3.818018 3.137550 21 H 4.425534 3.423299 3.503382 4.342160 4.010762 22 C 2.537636 3.137471 3.327234 4.216423 2.772347 23 H 2.413058 4.010695 4.341713 5.032724 3.423649 11 12 13 14 15 11 H 0.000000 12 H 1.769197 0.000000 13 H 4.929214 4.502388 0.000000 14 H 4.301552 3.816857 2.496536 0.000000 15 C 2.748062 4.356721 5.435765 5.435718 0.000000 16 H 3.746376 5.416887 6.316077 6.316081 1.098179 17 H 2.269960 3.886446 5.763126 5.762911 1.097579 18 O 2.398046 3.931710 5.094962 4.487966 1.452381 19 O 3.340003 4.558296 4.488151 5.095175 1.452365 20 C 3.327585 4.216464 3.320538 3.811126 2.308947 21 H 4.342027 5.032715 3.008488 4.015776 3.230865 22 C 2.796856 3.818259 3.810762 3.320545 2.308907 23 H 3.504248 4.342557 4.015074 3.008363 3.230834 16 17 18 19 20 16 H 0.000000 17 H 1.861134 0.000000 18 O 2.076559 2.082803 0.000000 19 O 2.076537 2.082872 2.330050 0.000000 20 C 3.034751 2.998114 2.293238 1.412403 0.000000 21 H 3.786213 3.958138 3.293222 2.060112 1.073427 22 C 3.034761 2.997992 1.412357 2.293217 1.400861 23 H 3.786252 3.957996 2.060041 3.293206 2.262942 21 22 23 21 H 0.000000 22 C 2.263012 0.000000 23 H 2.833133 1.073421 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000057 1.0978836 1.0232527 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3690955211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543298386998E-02 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-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 -- -1.16990 -1.08389 -1.06195 -0.97187 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64640 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55799 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48982 -0.47426 -0.46326 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42275 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15052 0.15319 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17782 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23710 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080783 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.870180 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201405 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201331 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080821 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.258275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862202 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.258243 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857474 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862205 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857864 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857869 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791325 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871827 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876225 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425821 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425847 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993119 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823248 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993066 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823258 Mulliken charges: 1 1 C -0.080783 2 H 0.129820 3 C -0.201405 4 C -0.201331 5 C -0.080821 6 H 0.129829 7 C -0.258275 8 H 0.142558 9 H 0.137798 10 C -0.258243 11 H 0.142526 12 H 0.137795 13 H 0.142136 14 H 0.142131 15 C 0.208675 16 H 0.128173 17 H 0.123775 18 O -0.425821 19 O -0.425847 20 C 0.006881 21 H 0.176752 22 C 0.006934 23 H 0.176742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049037 3 C -0.059269 4 C -0.059200 5 C 0.049008 7 C 0.022081 10 C 0.022078 15 C 0.460623 18 O -0.425821 19 O -0.425847 20 C 0.183633 22 C 0.183676 APT charges: 1 1 C -0.080783 2 H 0.129820 3 C -0.201405 4 C -0.201331 5 C -0.080821 6 H 0.129829 7 C -0.258275 8 H 0.142558 9 H 0.137798 10 C -0.258243 11 H 0.142526 12 H 0.137795 13 H 0.142136 14 H 0.142131 15 C 0.208675 16 H 0.128173 17 H 0.123775 18 O -0.425821 19 O -0.425847 20 C 0.006881 21 H 0.176752 22 C 0.006934 23 H 0.176742 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049037 3 C -0.059269 4 C -0.059200 5 C 0.049008 7 C 0.022081 10 C 0.022078 15 C 0.460623 18 O -0.425821 19 O -0.425847 20 C 0.183633 22 C 0.183676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0672 Y= -0.0001 Z= 0.2354 Tot= 0.2448 N-N= 3.833690955211D+02 E-N=-6.904718449800D+02 KE=-3.754915255964D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.518 -0.002 83.842 10.161 0.006 46.267 Calling FoFJK, ICntrl= 100127 FMM=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 0.000002122 0.000003312 -0.000004703 2 1 -0.000004457 -0.000001318 0.000002302 3 6 -0.000003130 0.000016861 -0.000000635 4 6 -0.000002689 -0.000017597 -0.000004570 5 6 0.000014330 -0.000018337 0.000006696 6 1 0.000004377 -0.000000298 -0.000004508 7 6 0.000001330 -0.000002545 -0.000004310 8 1 -0.000004794 0.000008364 0.000011673 9 1 -0.000000236 -0.000001875 -0.000000667 10 6 -0.000004059 0.000001482 0.000004348 11 1 -0.000004880 0.000000650 -0.000007013 12 1 0.000001215 -0.000000498 0.000001579 13 1 -0.000000524 -0.000000123 0.000000229 14 1 0.000000443 -0.000000238 -0.000000994 15 6 0.000000263 0.000007474 0.000000244 16 1 0.000000698 0.000001082 -0.000000471 17 1 0.000009745 -0.000006346 0.000000655 18 8 0.000005613 -0.000005381 0.000006899 19 8 -0.000003166 0.000000351 -0.000006585 20 6 -0.000007974 -0.000009975 0.000016829 21 1 0.000005424 0.000004458 -0.000003901 22 6 -0.000002311 0.000016532 -0.000012035 23 1 -0.000007339 0.000003964 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018337 RMS 0.000006659 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 0.2578 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 -1.130294 -1.358578 0.126762 2 1 0 -0.954722 -2.429550 0.028436 3 6 0 -2.040889 -0.708709 -0.680407 4 6 0 -2.040899 0.709019 -0.680135 5 6 0 -1.130305 1.358596 0.127256 6 1 0 -0.954742 2.429598 0.029370 7 6 0 -0.721971 -0.770620 1.452909 8 1 0 0.269725 -1.161217 1.756443 9 1 0 -1.438721 -1.141849 2.216054 10 6 0 -0.722033 0.770109 1.453200 11 1 0 0.269548 1.160585 1.757224 12 1 0 -1.438986 1.140980 2.216347 13 1 0 -2.629921 -1.245317 -1.417488 14 1 0 -2.629961 1.245899 -1.416997 15 6 0 2.342489 0.000120 0.379330 16 1 0 3.384571 0.000094 0.032993 17 1 0 2.198211 0.000297 1.467311 18 8 0 1.677942 1.165438 -0.178953 19 8 0 1.677980 -1.165307 -0.178724 20 6 0 0.622326 -0.693272 -0.986854 21 1 0 0.332487 -1.423415 -1.718269 22 6 0 0.622246 0.693218 -0.986842 23 1 0 0.332312 1.423233 -1.718337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089713 0.000000 3 C 1.379506 2.154880 0.000000 4 C 2.399009 3.395949 1.417728 0.000000 5 C 2.717174 3.793500 2.399007 1.379498 0.000000 6 H 3.793492 4.859148 3.395950 2.154885 1.089702 7 C 1.507013 2.198942 2.508867 2.911835 2.541191 8 H 2.157514 2.468592 3.388502 3.843655 3.311162 9 H 2.123026 2.584202 2.989934 3.489448 3.272678 10 C 2.541146 3.510258 2.911797 2.508836 1.507026 11 H 3.311215 4.168526 3.843752 3.388628 2.157682 12 H 3.272529 4.215465 3.489244 2.989733 2.122956 13 H 2.155555 2.509860 1.085447 2.170268 3.378675 14 H 3.378683 4.290062 2.170268 1.085449 2.155548 15 C 3.737656 4.110721 4.565028 4.564986 3.737551 16 H 4.715802 4.973194 5.517876 5.517867 4.715773 17 H 3.836999 4.232671 4.804722 4.804568 3.836631 18 O 3.788180 4.460703 4.194471 3.780117 2.831488 19 O 2.831444 2.927857 3.780232 4.194588 3.788162 20 C 2.180470 2.555886 2.680833 3.025437 2.919438 21 H 2.355435 2.391693 2.687169 3.355288 3.644901 22 C 2.919140 3.642704 3.025159 2.680795 2.180682 23 H 3.644458 4.421720 3.354781 2.687023 2.355767 6 7 8 9 10 6 H 0.000000 7 C 3.510277 0.000000 8 H 4.168460 1.108224 0.000000 9 H 4.215574 1.110825 1.769296 0.000000 10 C 2.198943 1.540729 2.192159 2.179719 0.000000 11 H 2.468757 2.192093 2.321802 2.903431 1.108213 12 H 2.584164 2.179716 2.903674 2.282829 1.110838 13 H 4.290061 3.479194 4.299868 3.825218 3.992847 14 H 2.509876 3.992886 4.926775 4.507711 3.479166 15 C 4.110544 3.337293 2.746178 4.356053 3.337270 16 H 4.973142 4.412919 3.744488 5.416081 4.412948 17 H 4.232056 3.020262 2.269751 3.884893 3.020039 18 O 2.927888 3.488678 3.337987 4.557765 2.929179 19 O 4.460704 2.928783 2.393339 3.930565 3.488420 20 C 3.643100 2.786676 2.805170 3.835069 3.146848 21 H 4.422320 3.405054 3.485156 4.323813 3.997721 22 C 2.556285 3.146764 3.329987 4.227718 2.786898 23 H 2.392438 3.997662 4.330980 5.019525 3.405416 11 12 13 14 15 11 H 0.000000 12 H 1.769257 0.000000 13 H 4.926873 4.507494 0.000000 14 H 4.300013 3.824999 2.491216 0.000000 15 C 2.746334 4.356116 5.431807 5.431760 0.000000 16 H 3.744740 5.416213 6.311026 6.311030 1.098128 17 H 2.269374 3.884768 5.760597 5.760383 1.097506 18 O 2.394238 3.931069 5.089537 4.482997 1.453020 19 O 3.337866 4.557500 4.483185 5.089754 1.453003 20 C 3.330345 4.227764 3.326757 3.810877 2.303521 21 H 4.331289 5.019506 2.982959 3.999012 3.235194 22 C 2.805838 3.835308 3.810507 3.326761 2.303486 23 H 3.486035 4.324223 3.998311 2.982836 3.235161 16 17 18 19 20 16 H 0.000000 17 H 1.861375 0.000000 18 O 2.077385 2.082887 0.000000 19 O 2.077363 2.082956 2.330745 0.000000 20 C 3.025036 2.997895 2.285133 1.410778 0.000000 21 H 3.795855 3.956741 3.298773 2.060866 1.073351 22 C 3.025049 2.997778 1.410734 2.285114 1.386490 23 H 3.795888 3.956600 2.060797 3.298752 2.258045 21 22 23 21 H 0.000000 22 C 2.258114 0.000000 23 H 2.846647 1.073344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962538 1.0946823 1.0205222 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2063825154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.037076 -0.000008 0.036941 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.643511865542E-02 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.47D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.83D-07 Max=4.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-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 -0.010245732 -0.003164699 0.005032044 2 1 -0.000155000 -0.000060284 0.000154113 3 6 0.000566186 -0.002781284 0.001061415 4 6 0.000567222 0.002780841 0.001058377 5 6 -0.010230496 0.003149055 0.005043945 6 1 -0.000146516 0.000058941 0.000147603 7 6 0.000096550 0.000039206 -0.000517087 8 1 0.000028431 -0.000025401 -0.000270887 9 1 0.000172695 0.000067967 0.000182500 10 6 0.000091274 -0.000039886 -0.000507828 11 1 0.000028431 0.000034503 -0.000289331 12 1 0.000174057 -0.000070420 0.000184774 13 1 0.000439641 0.000171958 -0.000420365 14 1 0.000440565 -0.000172070 -0.000421564 15 6 0.000789846 0.000007729 0.000483336 16 1 0.000051868 0.000001146 0.000032923 17 1 0.000039607 -0.000006358 0.000028479 18 8 0.000376636 0.000282719 0.000632709 19 8 0.000369262 -0.000287325 0.000618551 20 6 0.009019100 0.002860073 -0.007066699 21 1 -0.000741377 -0.000106309 0.000963458 22 6 0.009021500 -0.002854727 -0.007096117 23 1 -0.000753749 0.000114627 0.000965652 ------------------------------------------------------------------- Cartesian Forces: Max 0.010245732 RMS 0.002911441 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 = 0.000020119 at pt 18 Maximum DWI gradient std dev = 0.028922990 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 = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # 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 -1.146679 -1.363256 0.134322 2 1 0 -0.958436 -2.431571 0.031709 3 6 0 -2.039759 -0.713324 -0.678482 4 6 0 -2.039763 0.713630 -0.678215 5 6 0 -1.146678 1.363249 0.134821 6 1 0 -0.958330 2.431575 0.032559 7 6 0 -0.721926 -0.770564 1.452240 8 1 0 0.270651 -1.161566 1.751326 9 1 0 -1.435292 -1.140603 2.220043 10 6 0 -0.721991 0.770056 1.452535 11 1 0 0.270508 1.161024 1.751897 12 1 0 -1.435501 1.139724 2.220391 13 1 0 -2.622489 -1.242742 -1.425673 14 1 0 -2.622499 1.243325 -1.425209 15 6 0 2.343751 0.000124 0.380053 16 1 0 3.385735 0.000115 0.033588 17 1 0 2.198973 0.000222 1.467877 18 8 0 1.678525 1.165808 -0.178185 19 8 0 1.678560 -1.165678 -0.177975 20 6 0 0.636547 -0.687996 -0.997699 21 1 0 0.318279 -1.429025 -1.704689 22 6 0 0.636476 0.687957 -0.997725 23 1 0 0.317968 1.428924 -1.704677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089616 0.000000 3 C 1.371369 2.150815 0.000000 4 C 2.402347 3.400816 1.426954 0.000000 5 C 2.726504 3.800885 2.402334 1.371362 0.000000 6 H 3.800865 4.863147 3.400802 2.150822 1.089612 7 C 1.506190 2.198361 2.505980 2.911764 2.543455 8 H 2.159678 2.465898 3.382733 3.841490 3.316112 9 H 2.117334 2.585110 2.991553 3.493346 3.271195 10 C 2.543436 3.510708 2.911728 2.505953 1.506189 11 H 3.316166 4.168464 3.841517 3.382745 2.159687 12 H 3.271087 4.215693 3.493190 2.991422 2.117306 13 H 2.150843 2.511245 1.085428 2.173857 3.377033 14 H 3.377046 4.289123 2.173859 1.085430 2.150843 15 C 3.755302 4.115693 4.565596 4.565547 3.755175 16 H 4.734101 4.978446 5.518336 5.518315 4.734042 17 H 3.851081 4.236205 4.804462 4.804326 3.850748 18 O 3.804682 4.465284 4.196078 3.778911 2.849338 19 O 2.849305 2.932610 3.779024 4.196185 3.804639 20 C 2.217508 2.577539 2.695395 3.037970 2.944503 21 H 2.352102 2.377010 2.669395 3.347384 3.650573 22 C 2.944256 3.651703 3.037719 2.695367 2.217728 23 H 3.650120 4.421274 3.346816 2.669113 2.352287 6 7 8 9 10 6 H 0.000000 7 C 3.510709 0.000000 8 H 4.168359 1.107945 0.000000 9 H 4.215808 1.111459 1.769286 0.000000 10 C 2.198370 1.540620 2.192209 2.179102 0.000000 11 H 2.465861 2.192202 2.322590 2.902826 1.107939 12 H 2.585184 2.179093 2.902914 2.280327 1.111465 13 H 4.289111 3.481017 4.297694 3.835507 3.993411 14 H 2.511272 3.993450 4.923839 4.514469 3.480994 15 C 4.115391 3.337951 2.743658 4.355225 3.337931 16 H 4.978243 4.413547 3.742176 5.415175 4.413574 17 H 4.235585 3.020927 2.269035 3.882668 3.020747 18 O 2.932506 3.488551 3.334936 4.557070 2.928882 19 O 4.465170 2.928489 2.388395 3.930291 3.488305 20 C 3.651957 2.802582 2.813413 3.853729 3.158352 21 H 4.421764 3.388480 3.466676 4.308330 3.985747 22 C 2.577809 3.158302 3.333444 4.241448 2.802846 23 H 2.377443 3.985631 4.319356 5.007975 3.388747 11 12 13 14 15 11 H 0.000000 12 H 1.769296 0.000000 13 H 4.923868 4.514296 0.000000 14 H 4.297705 3.835374 2.486067 0.000000 15 C 2.743716 4.355258 5.428527 5.428458 0.000000 16 H 3.742317 5.415269 6.306576 6.306547 1.098076 17 H 2.268723 3.882543 5.758827 5.758632 1.097416 18 O 2.389091 3.930777 5.084886 4.478826 1.453607 19 O 3.334750 4.556799 4.479030 5.085075 1.453606 20 C 3.333637 4.241467 3.333500 3.812367 2.299186 21 H 4.319562 5.008040 2.959842 3.983432 3.239005 22 C 2.813921 3.854018 3.812033 3.333481 2.299168 23 H 3.467265 4.308648 3.982704 2.959543 3.239037 16 17 18 19 20 16 H 0.000000 17 H 1.861610 0.000000 18 O 2.078041 2.083021 0.000000 19 O 2.078048 2.083023 2.331486 0.000000 20 C 3.015806 2.998981 2.279015 1.409226 0.000000 21 H 3.804384 3.955367 3.303580 2.061691 1.072498 22 C 3.015818 2.998928 1.409203 2.279011 1.375952 23 H 3.804505 3.955309 2.061679 3.303632 2.254475 21 22 23 21 H 0.000000 22 C 2.254475 0.000000 23 H 2.857949 1.072502 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911125 1.0907547 1.0171646 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9659943108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000118 0.000001 0.000183 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.887853295922E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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 -0.015962458 -0.005022619 0.008029410 2 1 -0.000411134 -0.000190384 0.000338168 3 6 0.000608961 -0.003796011 0.001495907 4 6 0.000611909 0.003793593 0.001493688 5 6 -0.015957276 0.005016367 0.008028506 6 1 -0.000409837 0.000189105 0.000337460 7 6 -0.000129205 0.000018743 -0.000598954 8 1 0.000075562 -0.000038212 -0.000500465 9 1 0.000335221 0.000125608 0.000384749 10 6 -0.000126318 -0.000016388 -0.000599454 11 1 0.000076325 0.000038143 -0.000502429 12 1 0.000337264 -0.000125233 0.000385621 13 1 0.000635613 0.000238428 -0.000659343 14 1 0.000636705 -0.000238328 -0.000660103 15 6 0.001367725 -0.000000465 0.000791337 16 1 0.000100692 0.000000363 0.000055557 17 1 0.000063556 -0.000000667 0.000048154 18 8 0.000945017 0.000489624 0.001061446 19 8 0.000947510 -0.000487483 0.001052383 20 6 0.014167160 0.004027384 -0.011222992 21 1 -0.001040447 -0.000272828 0.001235188 22 6 0.014167354 -0.004020310 -0.011231420 23 1 -0.001039898 0.000271570 0.001237584 ------------------------------------------------------------------- Cartesian Forces: Max 0.015962458 RMS 0.004544971 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 = 0.000016887 at pt 45 Maximum DWI gradient std dev = 0.018710755 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51524 # 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 -1.162865 -1.368289 0.142418 2 1 0 -0.964568 -2.434357 0.036383 3 6 0 -2.039195 -0.717066 -0.676972 4 6 0 -2.039197 0.717370 -0.676707 5 6 0 -1.162858 1.368277 0.142916 6 1 0 -0.964453 2.434354 0.037228 7 6 0 -0.722196 -0.770563 1.451754 8 1 0 0.271799 -1.161911 1.744989 9 1 0 -1.430906 -1.139074 2.225381 10 6 0 -0.722259 0.770056 1.452047 11 1 0 0.271667 1.161367 1.745546 12 1 0 -1.431098 1.138200 2.225737 13 1 0 -2.615313 -1.240197 -1.433715 14 1 0 -2.615312 1.240781 -1.433259 15 6 0 2.345187 0.000124 0.380864 16 1 0 3.387090 0.000118 0.034298 17 1 0 2.199816 0.000217 1.468514 18 8 0 1.679393 1.166190 -0.177355 19 8 0 1.679429 -1.166058 -0.177151 20 6 0 0.650937 -0.683884 -1.009037 21 1 0 0.306066 -1.433961 -1.692491 22 6 0 0.650865 0.683850 -1.009068 23 1 0 0.305760 1.433859 -1.692476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089525 0.000000 3 C 1.365081 2.147740 0.000000 4 C 2.406012 3.405393 1.434435 0.000000 5 C 2.736565 3.809290 2.406000 1.365076 0.000000 6 H 3.809268 4.868711 3.405378 2.147746 1.089521 7 C 1.505266 2.197778 2.503761 2.911834 2.545952 8 H 2.160807 2.463140 3.377052 3.838881 3.320652 9 H 2.112609 2.585912 2.995289 3.498358 3.270369 10 C 2.545935 3.511564 2.911800 2.503736 1.505264 11 H 3.320702 4.168782 3.838905 3.377060 2.160809 12 H 3.270267 4.215931 3.498215 2.995173 2.112588 13 H 2.147139 2.512402 1.085467 2.176474 3.376318 14 H 3.376331 4.288524 2.176476 1.085468 2.147140 15 C 3.773041 4.123086 4.566858 4.566806 3.772909 16 H 4.752507 4.986341 5.519496 5.519472 4.752440 17 H 3.865096 4.241636 4.804875 4.804738 3.864761 18 O 3.821553 4.472153 4.198115 3.778717 2.867369 19 O 2.867344 2.940221 3.778834 4.198218 3.821504 20 C 2.254803 2.601329 2.710752 3.051356 2.971230 21 H 2.351374 2.367341 2.654330 3.340703 3.657731 22 C 2.970995 3.664123 3.051111 2.710723 2.255017 23 H 3.657284 4.423322 3.340141 2.654047 2.351554 6 7 8 9 10 6 H 0.000000 7 C 3.511561 0.000000 8 H 4.168680 1.107776 0.000000 9 H 4.216038 1.112011 1.769322 0.000000 10 C 2.197785 1.540619 2.192365 2.178302 0.000000 11 H 2.463096 2.192357 2.323278 2.901900 1.107770 12 H 2.585990 2.178294 2.901979 2.277273 1.112015 13 H 4.288512 3.482869 4.294846 3.847340 3.994045 14 H 2.512427 3.994082 4.920326 4.522408 3.482848 15 C 4.122776 3.339102 2.740456 4.354180 3.339080 16 H 4.986126 4.414676 3.739226 5.414027 4.414700 17 H 4.241014 3.022009 2.268089 3.879816 3.021828 18 O 2.940104 3.488931 3.331183 4.556461 2.929131 19 O 4.472029 2.928746 2.382449 3.930276 3.488687 20 C 3.664364 2.819308 2.820800 3.873334 3.171205 21 H 4.423801 3.373973 3.448399 4.295783 3.975333 22 C 2.601587 3.171160 3.336967 4.256580 2.819573 23 H 2.367765 3.975217 4.307591 4.998559 3.374238 11 12 13 14 15 11 H 0.000000 12 H 1.769330 0.000000 13 H 4.920352 4.522247 0.000000 14 H 4.294853 3.847225 2.480978 0.000000 15 C 2.740497 4.354205 5.425648 5.425572 0.000000 16 H 3.739349 5.414109 6.302562 6.302524 1.098031 17 H 2.267769 3.879682 5.757345 5.757148 1.097321 18 O 2.383121 3.930749 5.080712 4.475194 1.454166 19 O 3.330986 4.556189 4.475406 5.080895 1.454165 20 C 3.337143 4.256596 3.340392 3.814798 2.295686 21 H 4.307785 4.998626 2.939211 3.969370 3.242441 22 C 2.821296 3.873624 3.814472 3.340364 2.295674 23 H 3.448972 4.296101 3.968652 2.938901 3.242468 16 17 18 19 20 16 H 0.000000 17 H 1.861880 0.000000 18 O 2.078641 2.083079 0.000000 19 O 2.078650 2.083078 2.332248 0.000000 20 C 3.007148 3.000879 2.274245 1.407950 0.000000 21 H 3.811968 3.954126 3.307938 2.062561 1.071757 22 C 3.007163 3.000835 1.407930 2.274245 1.367734 23 H 3.812080 3.954065 2.062548 3.307982 2.251904 21 22 23 21 H 0.000000 22 C 2.251905 0.000000 23 H 2.867820 1.071755 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852204 1.0863589 1.0134574 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6763897430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.120569971200E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-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 -0.018429877 -0.006096465 0.009780804 2 1 -0.000744702 -0.000312068 0.000542786 3 6 0.000176239 -0.003602892 0.001364245 4 6 0.000179624 0.003600620 0.001362233 5 6 -0.018423485 0.006090447 0.009779704 6 1 -0.000743995 0.000311569 0.000542390 7 6 -0.000547651 -0.000042631 -0.000433715 8 1 0.000109751 -0.000029008 -0.000686221 9 1 0.000488955 0.000167796 0.000582810 10 6 -0.000543665 0.000044131 -0.000434177 11 1 0.000110764 0.000029008 -0.000687543 12 1 0.000490415 -0.000167284 0.000583415 13 1 0.000695648 0.000259578 -0.000747478 14 1 0.000696481 -0.000259452 -0.000748195 15 6 0.001793477 -0.000000150 0.001004101 16 1 0.000140130 0.000000257 0.000074419 17 1 0.000093760 -0.000000504 0.000064119 18 8 0.001587888 0.000577207 0.001322299 19 8 0.001590869 -0.000574601 0.001312984 20 6 0.016634007 0.003583658 -0.013489654 21 1 -0.000994066 -0.000300089 0.001202618 22 6 0.016633044 -0.003579393 -0.013494480 23 1 -0.000993611 0.000300269 0.001202536 ------------------------------------------------------------------- Cartesian Forces: Max 0.018429877 RMS 0.005306854 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 = 0.000011146 at pt 45 Maximum DWI gradient std dev = 0.010334101 at pt 47 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 = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77286 # 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 -1.178845 -1.373530 0.150909 2 1 0 -0.973588 -2.437956 0.042670 3 6 0 -2.039132 -0.720019 -0.675833 4 6 0 -2.039130 0.720322 -0.675570 5 6 0 -1.178833 1.373513 0.151407 6 1 0 -0.973468 2.437950 0.043513 7 6 0 -0.722830 -0.770615 1.451505 8 1 0 0.273142 -1.162105 1.737515 9 1 0 -1.425489 -1.137365 2.232108 10 6 0 -0.722889 0.770110 1.451798 11 1 0 0.273020 1.161561 1.738062 12 1 0 -1.425668 1.136496 2.232469 13 1 0 -2.608553 -1.237764 -1.441418 14 1 0 -2.608545 1.238350 -1.440969 15 6 0 2.346811 0.000124 0.381751 16 1 0 3.388671 0.000120 0.035127 17 1 0 2.200868 0.000213 1.469225 18 8 0 1.680583 1.166563 -0.176483 19 8 0 1.680621 -1.166430 -0.176285 20 6 0 0.665398 -0.680849 -1.020754 21 1 0 0.296459 -1.438104 -1.682316 22 6 0 0.665326 0.680818 -1.020788 23 1 0 0.296161 1.438001 -1.682303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089426 0.000000 3 C 1.360394 2.145446 0.000000 4 C 2.409849 3.409687 1.440341 0.000000 5 C 2.747044 3.818540 2.409838 1.360390 0.000000 6 H 3.818520 4.875906 3.409672 2.145451 1.089422 7 C 1.504329 2.197208 2.502154 2.912041 2.548623 8 H 2.161084 2.460616 3.371394 3.835767 3.324655 9 H 2.109027 2.586386 3.001142 3.504589 3.270270 10 C 2.548608 3.512859 2.912009 2.502132 1.504327 11 H 3.324704 4.169521 3.835789 3.371401 2.161082 12 H 3.270175 4.216195 3.504455 3.001038 2.109011 13 H 2.144296 2.513183 1.085551 2.178272 3.376383 14 H 3.376394 4.288298 2.178274 1.085552 2.144297 15 C 3.790840 4.133311 4.568762 4.568708 3.790702 16 H 4.771009 4.997356 5.521332 5.521304 4.770935 17 H 3.879122 4.249340 4.805997 4.805859 3.878785 18 O 3.838697 4.481653 4.200574 3.779482 2.885585 19 O 2.885567 2.951194 3.779602 4.200675 3.838642 20 C 2.292125 2.627655 2.726717 3.065437 2.999259 21 H 2.354020 2.363959 2.642657 3.335763 3.666635 22 C 2.999031 3.680181 3.065197 2.726686 2.292333 23 H 3.666200 4.428413 3.335210 2.642378 2.354200 6 7 8 9 10 6 H 0.000000 7 C 3.512854 0.000000 8 H 4.169421 1.107713 0.000000 9 H 4.216295 1.112464 1.769345 0.000000 10 C 2.197213 1.540725 2.192525 2.177382 0.000000 11 H 2.460568 2.192518 2.323666 2.900703 1.107707 12 H 2.586464 2.177374 2.900776 2.273861 1.112468 13 H 4.288286 3.484707 4.291330 3.860637 3.994745 14 H 2.513206 3.994780 4.916205 4.531572 3.484688 15 C 4.132996 3.340825 2.736600 4.352925 3.340799 16 H 4.997133 4.416401 3.735694 5.412646 4.416420 17 H 4.248720 3.023657 2.266956 3.876408 3.023475 18 O 2.951069 3.489900 3.326707 4.555994 2.930044 19 O 4.481524 2.929667 2.375636 3.930538 3.489657 20 C 3.680414 2.836776 2.827281 3.893755 3.185300 21 H 4.428881 3.362339 3.431030 4.286988 3.967109 22 C 2.627907 3.185258 3.340421 4.273012 2.837041 23 H 2.364381 3.966999 4.296073 4.991914 3.362608 11 12 13 14 15 11 H 0.000000 12 H 1.769353 0.000000 13 H 4.916230 4.531421 0.000000 14 H 4.291334 3.860534 2.476115 0.000000 15 C 2.736626 4.352942 5.423278 5.423197 0.000000 16 H 3.735801 5.412718 6.299146 6.299101 1.098007 17 H 2.266627 3.876267 5.756298 5.756098 1.097223 18 O 2.376287 3.930999 5.077159 4.472214 1.454670 19 O 3.326501 4.555722 4.472434 5.077336 1.454669 20 C 3.340583 4.273027 3.347517 3.818195 2.293010 21 H 4.296253 4.991976 2.921859 3.957360 3.245430 22 C 2.827768 3.894045 3.817875 3.347480 2.293001 23 H 3.431596 4.287312 3.956654 2.921544 3.245455 16 17 18 19 20 16 H 0.000000 17 H 1.862126 0.000000 18 O 2.079166 2.083129 0.000000 19 O 2.079175 2.083126 2.332993 0.000000 20 C 2.999136 3.003582 2.270754 1.406981 0.000000 21 H 3.818360 3.953193 3.311740 2.063454 1.071082 22 C 2.999152 3.003544 1.406964 2.270757 1.361667 23 H 3.818467 3.953135 2.063444 3.311780 2.250225 21 22 23 21 H 0.000000 22 C 2.250224 0.000000 23 H 2.876105 1.071080 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786684 1.0815020 1.0094315 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3386978561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.155371101387E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 -0.019086857 -0.006443705 0.010523587 2 1 -0.001074326 -0.000410181 0.000728329 3 6 -0.000277471 -0.002987596 0.001090728 4 6 -0.000273860 0.002985624 0.001088809 5 6 -0.019080015 0.006438179 0.010522148 6 1 -0.001073975 0.000409803 0.000728158 7 6 -0.001011883 -0.000105373 -0.000138621 8 1 0.000130745 -0.000010402 -0.000826626 9 1 0.000615818 0.000186143 0.000739429 10 6 -0.001007189 0.000106554 -0.000139163 11 1 0.000131702 0.000010305 -0.000827494 12 1 0.000617024 -0.000185679 0.000739774 13 1 0.000675952 0.000252714 -0.000740545 14 1 0.000676664 -0.000252593 -0.000741145 15 6 0.002088645 0.000000044 0.001125321 16 1 0.000170911 0.000000211 0.000092001 17 1 0.000117593 -0.000000365 0.000074423 18 8 0.002173363 0.000569984 0.001408469 19 8 0.002176908 -0.000567119 0.001399256 20 6 0.017428595 0.002742604 -0.014422380 21 1 -0.000773031 -0.000268823 0.001000808 22 6 0.017426839 -0.002739088 -0.014425545 23 1 -0.000772153 0.000268758 0.001000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.019086857 RMS 0.005550921 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 = 0.000006721 at pt 34 Maximum DWI gradient std dev = 0.007209457 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 = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03049 # 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 -1.194642 -1.378784 0.159622 2 1 0 -0.985543 -2.442277 0.050547 3 6 0 -2.039440 -0.722327 -0.674975 4 6 0 -2.039435 0.722628 -0.674714 5 6 0 -1.194624 1.378763 0.160118 6 1 0 -0.985421 2.442267 0.051389 7 6 0 -0.723833 -0.770711 1.451520 8 1 0 0.274627 -1.162109 1.728974 9 1 0 -1.419089 -1.135625 2.240061 10 6 0 -0.723887 0.770207 1.451813 11 1 0 0.274515 1.161564 1.729513 12 1 0 -1.419257 1.134761 2.240425 13 1 0 -2.602302 -1.235489 -1.448625 14 1 0 -2.602288 1.236077 -1.448182 15 6 0 2.348615 0.000124 0.382699 16 1 0 3.390487 0.000122 0.036116 17 1 0 2.202100 0.000210 1.469997 18 8 0 1.682088 1.166902 -0.175618 19 8 0 1.682128 -1.166768 -0.175425 20 6 0 0.679850 -0.678647 -1.032702 21 1 0 0.289664 -1.441464 -1.674428 22 6 0 0.679776 0.678619 -1.032738 23 1 0 0.289374 1.441360 -1.674421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089329 0.000000 3 C 1.356897 2.143667 0.000000 4 C 2.413653 3.413695 1.444955 0.000000 5 C 2.757547 3.828324 2.413643 1.356894 0.000000 6 H 3.828306 4.884545 3.413681 2.143673 1.089325 7 C 1.503468 2.196668 2.501028 2.912343 2.551392 8 H 2.160686 2.458450 3.365603 3.832079 3.328068 9 H 2.106592 2.586363 3.008835 3.511957 3.270886 10 C 2.551378 3.514550 2.912312 2.501008 1.503465 11 H 3.328115 4.170652 3.832100 3.365610 2.160681 12 H 3.270795 4.216500 3.511831 3.008738 2.106579 13 H 2.142078 2.513516 1.085672 2.179445 3.376970 14 H 3.376980 4.288396 2.179447 1.085673 2.142079 15 C 3.808652 4.146355 4.571175 4.571118 3.808508 16 H 4.789577 5.011503 5.523738 5.523708 4.789496 17 H 3.893143 4.259301 4.807663 4.807524 3.892804 18 O 3.855967 4.493727 4.203369 3.781033 2.903976 19 O 2.903966 2.965545 3.781157 4.203467 3.855907 20 C 2.329281 2.656568 2.743066 3.079974 3.028103 21 H 2.360261 2.367133 2.634537 3.332780 3.677275 22 C 3.027883 3.699566 3.079737 2.743032 2.329481 23 H 3.676851 4.436617 3.332238 2.634264 2.360446 6 7 8 9 10 6 H 0.000000 7 C 3.514545 0.000000 8 H 4.170557 1.107743 0.000000 9 H 4.216595 1.112808 1.769346 0.000000 10 C 2.196673 1.540918 2.192646 2.176428 0.000000 11 H 2.458402 2.192639 2.323673 2.899315 1.107738 12 H 2.586439 2.176421 2.899385 2.270386 1.112811 13 H 4.288385 3.486475 4.287102 3.875097 3.995473 14 H 2.513537 3.995505 4.911441 4.541813 3.486458 15 C 4.146038 3.343128 2.732155 4.351473 3.343098 16 H 5.011275 4.418730 3.731639 5.411036 4.418744 17 H 4.258683 3.025845 2.265658 3.872483 3.025661 18 O 2.965416 3.491472 3.321552 4.555703 2.931657 19 O 4.493595 2.931289 2.368083 3.931042 3.491230 20 C 3.699796 2.854848 2.832806 3.914760 3.200386 21 H 4.437077 3.353898 3.414880 4.282125 3.961332 22 C 2.656815 3.200346 3.343573 4.290447 2.855110 23 H 2.367559 3.961232 4.285017 4.988274 3.354174 11 12 13 14 15 11 H 0.000000 12 H 1.769353 0.000000 13 H 4.911466 4.541671 0.000000 14 H 4.287107 3.875003 2.471566 0.000000 15 C 2.732168 4.351484 5.421446 5.421360 0.000000 16 H 3.731732 5.411101 6.296405 6.296354 1.098005 17 H 2.265320 3.872336 5.755657 5.755456 1.097126 18 O 2.368716 3.931493 5.074252 4.469908 1.455111 19 O 3.321339 4.555431 4.470135 5.074425 1.455110 20 C 3.343726 4.290461 3.354935 3.822462 2.291041 21 H 4.285183 4.988328 2.908071 3.947631 3.247958 22 C 2.833285 3.915048 3.822147 3.354891 2.291036 23 H 3.415446 4.282458 3.946936 2.907754 3.247981 16 17 18 19 20 16 H 0.000000 17 H 1.862332 0.000000 18 O 2.079624 2.083179 0.000000 19 O 2.079632 2.083176 2.333670 0.000000 20 C 2.991764 3.006924 2.268288 1.406324 0.000000 21 H 3.823511 3.952625 3.314944 2.064322 1.070489 22 C 2.991783 3.006892 1.406309 2.268292 1.357267 23 H 3.823611 3.952569 2.064313 3.314979 2.249157 21 22 23 21 H 0.000000 22 C 2.249157 0.000000 23 H 2.882825 1.070488 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716665 1.0762474 1.0051588 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9617472651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000072 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.190727575703E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018774576 -0.006275214 0.010589609 2 1 -0.001357786 -0.000475164 0.000878408 3 6 -0.000617546 -0.002324383 0.000825024 4 6 -0.000613841 0.002322724 0.000823177 5 6 -0.018767736 0.006270087 0.010587988 6 1 -0.001357572 0.000474839 0.000878337 7 6 -0.001440615 -0.000151465 0.000191684 8 1 0.000137681 0.000012367 -0.000921741 9 1 0.000708553 0.000180793 0.000841794 10 6 -0.001435606 0.000152376 0.000191011 11 1 0.000138592 -0.000012477 -0.000922372 12 1 0.000709579 -0.000180379 0.000841983 13 1 0.000613100 0.000230472 -0.000680133 14 1 0.000613725 -0.000230356 -0.000680635 15 6 0.002279221 0.000000223 0.001175899 16 1 0.000194319 0.000000198 0.000109178 17 1 0.000132745 -0.000000293 0.000079526 18 8 0.002646796 0.000490195 0.001342949 19 8 0.002650769 -0.000487239 0.001333939 20 6 0.017260977 0.001952807 -0.014474442 21 1 -0.000490461 -0.000215076 0.000733055 22 6 0.017259155 -0.001950003 -0.014476529 23 1 -0.000489472 0.000214967 0.000732290 ------------------------------------------------------------------- Cartesian Forces: Max 0.018774576 RMS 0.005497586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004031 at pt 34 Maximum DWI gradient std dev = 0.005233593 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 = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.28814 # 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 -1.210284 -1.383892 0.168430 2 1 0 -1.000333 -2.447186 0.059934 3 6 0 -2.040015 -0.724124 -0.674327 4 6 0 -2.040007 0.724423 -0.674067 5 6 0 -1.210260 1.383866 0.168925 6 1 0 -1.000209 2.447173 0.060776 7 6 0 -0.725197 -0.770838 1.451805 8 1 0 0.276183 -1.161900 1.719472 9 1 0 -1.411805 -1.134002 2.249011 10 6 0 -0.725247 0.770335 1.452097 11 1 0 0.276080 1.161354 1.720005 12 1 0 -1.411964 1.133141 2.249376 13 1 0 -2.596635 -1.233404 -1.455227 14 1 0 -2.596615 1.233993 -1.454788 15 6 0 2.350592 0.000124 0.383692 16 1 0 3.392546 0.000124 0.037301 17 1 0 2.203468 0.000207 1.470813 18 8 0 1.683892 1.167183 -0.174812 19 8 0 1.683935 -1.167046 -0.174625 20 6 0 0.694243 -0.677060 -1.044742 21 1 0 0.285680 -1.444100 -1.668909 22 6 0 0.694167 0.677033 -1.044780 23 1 0 0.285401 1.443994 -1.668909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089241 0.000000 3 C 1.354248 2.142201 0.000000 4 C 2.417278 3.417424 1.448547 0.000000 5 C 2.767758 3.838347 2.417269 1.354246 0.000000 6 H 3.838330 4.894359 3.417411 2.142205 1.089238 7 C 1.502729 2.196166 2.500273 2.912707 2.554177 8 H 2.159768 2.456729 3.359568 3.827791 3.330861 9 H 2.105201 2.585694 3.018038 3.520336 3.272161 10 C 2.554164 3.516565 2.912679 2.500255 1.502727 11 H 3.330907 4.172125 3.827813 3.359576 2.159762 12 H 3.272073 4.216852 3.520216 3.017948 2.105190 13 H 2.140299 2.513397 1.085817 2.180168 3.377871 14 H 3.377880 4.288774 2.180170 1.085817 2.140301 15 C 3.826444 4.162072 4.573988 4.573928 3.826295 16 H 4.808195 5.028640 5.526632 5.526598 4.808107 17 H 3.907126 4.271376 4.809722 4.809582 3.906784 18 O 3.873248 4.508196 4.206428 3.783215 2.922537 19 O 2.922535 2.983131 3.783343 4.206524 3.873183 20 C 2.366140 2.687981 2.759635 3.094782 3.057373 21 H 2.370094 2.376743 2.629907 3.331819 3.689561 22 C 3.057160 3.721891 3.094548 2.759598 2.366334 23 H 3.689150 4.447842 3.331289 2.629642 2.370285 6 7 8 9 10 6 H 0.000000 7 C 3.516559 0.000000 8 H 4.172033 1.107853 0.000000 9 H 4.216942 1.113039 1.769320 0.000000 10 C 2.196171 1.541173 2.192689 2.175530 0.000000 11 H 2.456683 2.192681 2.323254 2.897837 1.107848 12 H 2.585767 2.175524 2.897905 2.267143 1.113042 13 H 4.288764 3.488135 4.282163 3.890383 3.996198 14 H 2.513415 3.996228 4.906037 4.552944 3.488120 15 C 4.161753 3.346001 2.727229 4.349861 3.345967 16 H 5.028409 4.421652 3.727159 5.409223 4.421662 17 H 4.270760 3.028522 2.264232 3.868103 3.028336 18 O 2.982997 3.493639 3.315808 4.555624 2.933986 19 O 4.508062 2.933627 2.359956 3.931756 3.493398 20 C 3.722118 2.873386 2.837379 3.936120 3.216225 21 H 4.448295 3.348732 3.400125 4.281087 3.958076 22 C 2.688226 3.216187 3.346263 4.308599 2.873645 23 H 2.377177 3.957985 4.274564 4.987652 3.349016 11 12 13 14 15 11 H 0.000000 12 H 1.769328 0.000000 13 H 4.906064 4.552809 0.000000 14 H 4.282169 3.890296 2.467397 0.000000 15 C 2.727230 4.349865 5.420173 5.420083 0.000000 16 H 3.727239 5.409281 6.294404 6.294347 1.098023 17 H 2.263886 3.867951 5.755389 5.755186 1.097032 18 O 2.360572 3.932196 5.072001 4.468282 1.455486 19 O 3.315588 4.555352 4.468515 5.072171 1.455485 20 C 3.346408 4.308613 3.362722 3.827532 2.289649 21 H 4.274719 4.987697 2.897895 3.940260 3.250048 22 C 2.837851 3.936405 3.827221 3.362671 2.289646 23 H 3.400694 4.281429 3.939576 2.897579 3.250069 16 17 18 19 20 16 H 0.000000 17 H 1.862489 0.000000 18 O 2.080028 2.083236 0.000000 19 O 2.080036 2.083233 2.334229 0.000000 20 C 2.985001 3.010725 2.266586 1.405945 0.000000 21 H 3.827473 3.952440 3.317548 2.065130 1.069981 22 C 2.985021 3.010696 1.405933 2.266592 1.354093 23 H 3.827566 3.952387 2.065122 3.317577 2.248468 21 22 23 21 H 0.000000 22 C 2.248467 0.000000 23 H 2.888094 1.069980 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644099 1.0706569 1.0006996 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5544047565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.225274925962E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017955820 -0.005787072 0.010245085 2 1 -0.001574940 -0.000506547 0.000987495 3 6 -0.000831758 -0.001752361 0.000606412 4 6 -0.000828089 0.001750970 0.000604616 5 6 -0.017949269 0.005782356 0.010243394 6 1 -0.001574765 0.000506240 0.000987457 7 6 -0.001796828 -0.000175267 0.000500607 8 1 0.000131657 0.000034897 -0.000975274 9 1 0.000765497 0.000157678 0.000891229 10 6 -0.001791727 0.000175951 0.000499783 11 1 0.000132520 -0.000034994 -0.000975775 12 1 0.000766397 -0.000157306 0.000891325 13 1 0.000529907 0.000200776 -0.000594652 14 1 0.000530469 -0.000200672 -0.000595072 15 6 0.002388750 0.000000367 0.001174399 16 1 0.000211344 0.000000198 0.000125744 17 1 0.000138435 -0.000000248 0.000080131 18 8 0.002999952 0.000365372 0.001160465 19 8 0.003004243 -0.000362445 0.001151732 20 6 0.016565674 0.001344892 -0.013965041 21 1 -0.000213387 -0.000159626 0.000461617 22 6 0.016564143 -0.001342678 -0.013966454 23 1 -0.000212406 0.000159518 0.000460779 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955820 RMS 0.005276921 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003939393 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54580 # 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 -1.225794 -1.388737 0.177255 2 1 0 -1.017747 -2.452526 0.070713 3 6 0 -2.040780 -0.725524 -0.673840 4 6 0 -2.040769 0.725822 -0.673582 5 6 0 -1.225765 1.388707 0.177748 6 1 0 -1.017621 2.452510 0.071554 7 6 0 -0.726908 -0.770981 1.452354 8 1 0 0.277729 -1.161475 1.709145 9 1 0 -1.403778 -1.132613 2.258708 10 6 0 -0.726954 0.770478 1.452645 11 1 0 0.277635 1.160928 1.709674 12 1 0 -1.403928 1.131756 2.259074 13 1 0 -2.591603 -1.231531 -1.461169 14 1 0 -2.591577 1.232121 -1.460734 15 6 0 2.352733 0.000125 0.384715 16 1 0 3.394851 0.000126 0.038711 17 1 0 2.204914 0.000204 1.471653 18 8 0 1.685982 1.167387 -0.174117 19 8 0 1.686028 -1.167248 -0.173935 20 6 0 0.708554 -0.675909 -1.056752 21 1 0 0.284353 -1.446101 -1.665689 22 6 0 0.708477 0.675885 -1.056791 23 1 0 0.284084 1.445994 -1.665698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089166 0.000000 3 C 1.352190 2.140909 0.000000 4 C 2.420634 3.420884 1.451347 0.000000 5 C 2.777444 3.848350 2.420625 1.352188 0.000000 6 H 3.848335 4.905036 3.420873 2.140914 1.089164 7 C 1.502127 2.195703 2.499806 2.913118 2.556898 8 H 2.158453 2.455510 3.353232 3.822920 3.333032 9 H 2.104691 2.584281 3.028421 3.529570 3.274009 10 C 2.556886 3.518813 2.913092 2.499789 1.502126 11 H 3.333076 4.173878 3.822943 3.353241 2.158446 12 H 3.273925 4.217242 3.529456 3.028336 2.104681 13 H 2.138827 2.512870 1.085972 2.180583 3.378937 14 H 3.378944 4.289393 2.180585 1.085972 2.138828 15 C 3.844195 4.180218 4.577124 4.577062 3.844040 16 H 4.826852 5.048519 5.529954 5.529916 4.826756 17 H 3.921018 4.285330 4.812041 4.811900 3.920674 18 O 3.890459 4.524805 4.209702 3.785911 2.941269 19 O 2.941276 3.003696 3.786044 4.209796 3.890389 20 C 2.402623 2.721701 2.776314 3.109735 3.086781 21 H 2.383333 2.392373 2.628543 3.332825 3.703357 22 C 3.086574 3.746741 3.109504 2.776274 2.402810 23 H 3.702959 4.461877 3.332307 2.628286 2.383531 6 7 8 9 10 6 H 0.000000 7 C 3.518808 0.000000 8 H 4.173790 1.108027 0.000000 9 H 4.217329 1.113166 1.769271 0.000000 10 C 2.195707 1.541459 2.192629 2.174761 0.000000 11 H 2.455465 2.192622 2.322403 2.896363 1.108023 12 H 2.584350 2.174756 2.896430 2.264369 1.113168 13 H 4.289384 3.489672 4.276549 3.906174 3.996907 14 H 2.512886 3.996935 4.900036 4.564765 3.489658 15 C 4.179898 3.349424 2.721961 4.348140 3.349386 16 H 5.048284 4.425143 3.722380 5.407248 4.425147 17 H 4.284718 3.031613 2.262729 3.863340 3.031424 18 O 3.003558 3.496386 3.309600 4.555793 2.937031 19 O 4.524669 2.936683 2.351453 3.932665 3.496145 20 C 3.746967 2.892266 2.841051 3.957626 3.232614 21 H 4.462322 3.346734 3.386822 4.283568 3.957268 22 C 2.721943 3.232578 3.348409 4.327219 2.892522 23 H 2.392814 3.957187 4.264798 4.989895 3.347026 11 12 13 14 15 11 H 0.000000 12 H 1.769279 0.000000 13 H 4.900065 4.564636 0.000000 14 H 4.276556 3.906092 2.463652 0.000000 15 C 2.721950 4.348139 5.419476 5.419382 0.000000 16 H 3.722447 5.407299 6.293191 6.293129 1.098057 17 H 2.262374 3.863183 5.755449 5.755244 1.096943 18 O 2.352052 3.933094 5.070409 4.467336 1.455799 19 O 3.309374 4.555522 4.467575 5.070575 1.455797 20 C 3.348548 4.327232 3.370950 3.833359 2.288706 21 H 4.264941 4.989930 2.891192 3.935207 3.251757 22 C 2.841518 3.957908 3.833052 3.370894 2.288705 23 H 3.387394 4.283920 3.934533 2.890879 3.251775 16 17 18 19 20 16 H 0.000000 17 H 1.862598 0.000000 18 O 2.080391 2.083305 0.000000 19 O 2.080398 2.083302 2.334635 0.000000 20 C 2.978801 3.014806 2.265425 1.405786 0.000000 21 H 3.830372 3.952628 3.319589 2.065861 1.069554 22 C 2.978822 3.014780 1.405776 2.265431 1.351794 23 H 3.830459 3.952577 2.065854 3.319613 2.247991 21 22 23 21 H 0.000000 22 C 2.247991 0.000000 23 H 2.892095 1.069553 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570622 1.0647852 0.9960999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1245154433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.258267330746E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.36D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016884227 -0.005133278 0.009677712 2 1 -0.001720544 -0.000507892 0.001056436 3 6 -0.000949416 -0.001300436 0.000433152 4 6 -0.000945857 0.001299259 0.000431434 5 6 -0.016878133 0.005129006 0.009675998 6 1 -0.001720371 0.000507580 0.001056407 7 6 -0.002069827 -0.000178448 0.000760372 8 1 0.000114855 0.000054200 -0.000992642 9 1 0.000789021 0.000124992 0.000896338 10 6 -0.002064783 0.000178951 0.000759414 11 1 0.000115671 -0.000054283 -0.000993075 12 1 0.000789830 -0.000124656 0.000896384 13 1 0.000440915 0.000168615 -0.000502455 14 1 0.000441422 -0.000168526 -0.000502819 15 6 0.002436304 0.000000460 0.001135673 16 1 0.000223013 0.000000206 0.000141277 17 1 0.000135210 -0.000000217 0.000077180 18 8 0.003249370 0.000223618 0.000899154 19 8 0.003253918 -0.000220826 0.000890799 20 6 0.015596704 0.000914303 -0.013118053 21 1 0.000025188 -0.000111937 0.000220589 22 6 0.015595641 -0.000912556 -0.013119045 23 1 0.000026096 0.000111862 0.000219769 ------------------------------------------------------------------- Cartesian Forces: Max 0.016884227 RMS 0.004967056 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090157 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80347 # 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 -1.241195 -1.393241 0.186055 2 1 0 -1.037503 -2.458130 0.082741 3 6 0 -2.041687 -0.726620 -0.673482 4 6 0 -2.041673 0.726917 -0.673226 5 6 0 -1.241159 1.393208 0.186546 6 1 0 -1.037375 2.458111 0.083581 7 6 0 -0.728949 -0.771126 1.453152 8 1 0 0.279176 -1.160851 1.698147 9 1 0 -1.395172 -1.131530 2.268918 10 6 0 -0.728990 0.770623 1.453443 11 1 0 0.279091 1.160303 1.698671 12 1 0 -1.395313 1.130677 2.269284 13 1 0 -2.587225 -1.229883 -1.466443 14 1 0 -2.587193 1.230474 -1.466012 15 6 0 2.355033 0.000125 0.385756 16 1 0 3.397405 0.000129 0.040379 17 1 0 2.206372 0.000202 1.472494 18 8 0 1.688352 1.167504 -0.173580 19 8 0 1.688401 -1.167363 -0.173405 20 6 0 0.722771 -0.675068 -1.068635 21 1 0 0.285435 -1.447574 -1.664590 22 6 0 0.722694 0.675045 -1.068675 23 1 0 0.285176 1.447465 -1.664608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089107 0.000000 3 C 1.350547 2.139717 0.000000 4 C 2.423674 3.424086 1.453536 0.000000 5 C 2.786449 3.858115 2.423667 1.350545 0.000000 6 H 3.858102 4.916241 3.424076 2.139721 1.089104 7 C 1.501652 2.195271 2.499567 2.913564 2.559490 8 H 2.156839 2.454814 3.346579 3.817514 3.334602 9 H 2.104880 2.582085 3.039680 3.539491 3.276323 10 C 2.559479 3.521200 2.913541 2.499553 1.501651 11 H 3.334646 4.175848 3.817538 3.346589 2.156833 12 H 3.276242 4.217646 3.539382 3.039600 2.104871 13 H 2.137576 2.512011 1.086127 2.180800 3.380070 14 H 3.380076 4.290219 2.180801 1.086128 2.137578 15 C 3.861891 4.200492 4.580533 4.580468 3.861730 16 H 4.845545 5.070822 5.533668 5.533626 4.845443 17 H 3.934759 4.300876 4.814508 4.814365 3.934412 18 O 3.907556 4.543259 4.213169 3.789042 2.960180 19 O 2.960196 3.026919 3.789180 4.213261 3.907481 20 C 2.438684 2.757452 2.793033 3.124750 3.116130 21 H 2.399674 2.413411 2.630126 3.335662 3.718499 22 C 3.115929 3.773703 3.124523 2.792990 2.438864 23 H 3.718114 4.478435 3.335156 2.629877 2.399878 6 7 8 9 10 6 H 0.000000 7 C 3.521196 0.000000 8 H 4.175764 1.108253 0.000000 9 H 4.217729 1.113201 1.769203 0.000000 10 C 2.195276 1.541749 2.192458 2.174163 0.000000 11 H 2.454771 2.192451 2.321153 2.894967 1.108249 12 H 2.582150 2.174159 2.895032 2.262207 1.113203 13 H 4.290211 3.491086 4.270322 3.922191 3.997598 14 H 2.512025 3.997623 4.893507 4.577082 3.491074 15 C 4.200170 3.353372 2.716508 4.346375 3.353330 16 H 5.070583 4.429172 3.717448 5.405167 4.429171 17 H 4.300266 3.035034 2.261205 3.858267 3.034842 18 O 3.026777 3.499698 3.303085 4.556256 2.940792 19 O 4.543122 2.940455 2.342789 3.933782 3.499458 20 C 3.773927 2.911380 2.843913 3.979108 3.249386 21 H 4.478873 3.347667 3.374945 4.289150 3.958736 22 C 2.757691 3.249353 3.350004 4.346101 2.911632 23 H 2.413858 3.958665 4.255757 4.994738 3.347968 11 12 13 14 15 11 H 0.000000 12 H 1.769211 0.000000 13 H 4.893537 4.576959 0.000000 14 H 4.270331 3.922114 2.460357 0.000000 15 C 2.716485 4.346368 5.419360 5.419262 0.000000 16 H 3.717502 5.405211 6.292793 6.292725 1.098101 17 H 2.260841 3.858106 5.755782 5.755576 1.096859 18 O 2.343372 3.934200 5.069469 4.467060 1.456054 19 O 3.302854 4.555986 4.467307 5.069631 1.456052 20 C 3.350137 4.346113 3.379666 3.839904 2.288103 21 H 4.255888 4.994763 2.887702 3.932348 3.253150 22 C 2.844374 3.979388 3.839601 3.379605 2.288103 23 H 3.375521 4.289511 3.931686 2.887392 3.253166 16 17 18 19 20 16 H 0.000000 17 H 1.862663 0.000000 18 O 2.080723 2.083386 0.000000 19 O 2.080730 2.083383 2.334867 0.000000 20 C 2.973124 3.019006 2.264628 1.405785 0.000000 21 H 3.832378 3.953145 3.321132 2.066511 1.069201 22 C 2.973146 3.018982 1.405776 2.264634 1.350113 23 H 3.832458 3.953096 2.066505 3.321152 2.247625 21 22 23 21 H 0.000000 22 C 2.247626 0.000000 23 H 2.895039 1.069201 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497501 1.0586765 0.9913906 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6783996735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000054 0.000000 0.000187 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.289314096119E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015703348 -0.004420882 0.009006560 2 1 -0.001798448 -0.000484850 0.001089136 3 6 -0.001003579 -0.000957888 0.000296249 4 6 -0.001000210 0.000956885 0.000294598 5 6 -0.015697792 0.004417046 0.009004879 6 1 -0.001798258 0.000484539 0.001089094 7 6 -0.002263389 -0.000166315 0.000961999 8 1 0.000089981 0.000068637 -0.000980011 9 1 0.000783788 0.000090271 0.000868259 10 6 -0.002258504 0.000166667 0.000960934 11 1 0.000090747 -0.000068706 -0.000980412 12 1 0.000784536 -0.000089961 0.000868280 13 1 0.000355369 0.000137132 -0.000414536 14 1 0.000355834 -0.000137060 -0.000414852 15 6 0.002436734 0.000000530 0.001071138 16 1 0.000230234 0.000000212 0.000155454 17 1 0.000124460 -0.000000196 0.000071520 18 8 0.003419832 0.000088273 0.000594130 19 8 0.003424523 -0.000085688 0.000586181 20 6 0.014500216 0.000620504 -0.012088542 21 1 0.000213424 -0.000075008 0.000025002 22 6 0.014499609 -0.000619106 -0.012089307 23 1 0.000214242 0.000074963 0.000024247 ------------------------------------------------------------------- Cartesian Forces: Max 0.015703348 RMS 0.004615717 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566830 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06116 # 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 -1.256506 -1.397359 0.194810 2 1 0 -1.059283 -2.463835 0.095859 3 6 0 -2.042705 -0.727480 -0.673233 4 6 0 -2.042688 0.727776 -0.672977 5 6 0 -1.256465 1.397322 0.195300 6 1 0 -1.059153 2.463812 0.096699 7 6 0 -0.731304 -0.771262 1.454183 8 1 0 0.280436 -1.160054 1.686637 9 1 0 -1.386157 -1.130779 2.279436 10 6 0 -0.731341 0.770760 1.454472 11 1 0 0.280360 1.159505 1.687156 12 1 0 -1.386290 1.129929 2.279802 13 1 0 -2.583489 -1.228465 -1.471081 14 1 0 -2.583452 1.229056 -1.470653 15 6 0 2.357485 0.000126 0.386800 16 1 0 3.400212 0.000131 0.042331 17 1 0 2.207773 0.000200 1.473315 18 8 0 1.691004 1.167534 -0.173243 19 8 0 1.691056 -1.167391 -0.173074 20 6 0 0.736892 -0.674444 -1.080315 21 1 0 0.288637 -1.448627 -1.665369 22 6 0 0.736814 0.674423 -1.080356 23 1 0 0.288388 1.448517 -1.665395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089064 0.000000 3 C 1.349202 2.138586 0.000000 4 C 2.426383 3.427035 1.455255 0.000000 5 C 2.794681 3.867467 2.426377 1.349201 0.000000 6 H 3.867456 4.927647 3.427026 2.138589 1.089062 7 C 1.501284 2.194862 2.499517 2.914044 2.561901 8 H 2.155006 2.454642 3.339625 3.811638 3.335615 9 H 2.105597 2.579127 3.051550 3.549930 3.278984 10 C 2.561891 3.523632 2.914022 2.499504 1.501283 11 H 3.335657 4.177974 3.811664 3.339637 2.155000 12 H 3.278905 4.218019 3.549826 3.051474 2.105589 13 H 2.136493 2.510905 1.086276 2.180897 3.381209 14 H 3.381214 4.291211 2.180898 1.086276 2.136495 15 C 3.879530 4.222565 4.584185 4.584116 3.879364 16 H 4.864284 5.095203 5.537761 5.537716 4.864174 17 H 3.948287 4.317697 4.817027 4.816882 3.947939 18 O 3.924532 4.563259 4.216829 3.792568 2.979295 19 O 2.979320 3.052451 3.792711 4.216919 3.924454 20 C 2.474305 2.794915 2.809749 3.139778 3.145295 21 H 2.418752 2.439151 2.634301 3.340156 3.734817 22 C 3.145100 3.802382 3.139555 2.809703 2.474478 23 H 3.734444 4.497192 3.339662 2.634060 2.418962 6 7 8 9 10 6 H 0.000000 7 C 3.523628 0.000000 8 H 4.177895 1.108519 0.000000 9 H 4.218099 1.113161 1.769124 0.000000 10 C 2.194866 1.542021 2.192176 2.173752 0.000000 11 H 2.454601 2.192169 2.319560 2.893696 1.108515 12 H 2.579187 2.173748 2.893760 2.260708 1.113162 13 H 4.291205 3.492390 4.263558 3.938213 3.998276 14 H 2.510917 3.998299 4.886531 4.589717 3.492379 15 C 4.222241 3.357821 2.711037 4.344637 3.357774 16 H 5.094960 4.433712 3.712516 5.403048 4.433705 17 H 4.317090 3.038699 2.259717 3.852957 3.038504 18 O 3.052305 3.503573 3.296441 4.557060 2.945274 19 O 4.563120 2.944947 2.334186 3.935147 3.503333 20 C 3.802603 2.930640 2.846083 4.000438 3.266415 21 H 4.497621 3.351225 3.364414 4.297377 3.962252 22 C 2.795151 3.266384 3.351095 4.365084 2.930889 23 H 2.439603 3.962191 4.247449 5.001855 3.351533 11 12 13 14 15 11 H 0.000000 12 H 1.769132 0.000000 13 H 4.886563 4.589600 0.000000 14 H 4.263569 3.938140 2.457520 0.000000 15 C 2.711002 4.344625 5.419813 5.419711 0.000000 16 H 3.712556 5.403085 6.293214 6.293141 1.098153 17 H 2.259344 3.852791 5.756325 5.756117 1.096782 18 O 2.334752 3.935554 5.069170 4.467441 1.456258 19 O 3.296205 4.556791 4.467694 5.069329 1.456256 20 C 3.351222 4.365095 3.388889 3.847124 2.287748 21 H 4.247570 5.001870 2.887097 3.931513 3.254291 22 C 2.846538 4.000715 3.846824 3.388822 2.287749 23 H 3.364995 4.297747 3.930861 2.886790 3.254305 16 17 18 19 20 16 H 0.000000 17 H 1.862694 0.000000 18 O 2.081032 2.083476 0.000000 19 O 2.081039 2.083474 2.334925 0.000000 20 C 2.967939 3.023188 2.264065 1.405886 0.000000 21 H 3.833672 3.953925 3.322254 2.067080 1.068915 22 C 2.967960 3.023166 1.405877 2.264072 1.348867 23 H 3.833745 3.953879 2.067075 3.322270 2.247318 21 22 23 21 H 0.000000 22 C 2.247319 0.000000 23 H 2.897144 1.068915 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425656 1.0523641 0.9865896 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2208095624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000059 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.318231998068E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.27D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-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 -0.014496002 -0.003718078 0.008301480 2 1 -0.001817407 -0.000443849 0.001090752 3 6 -0.001020157 -0.000703834 0.000189104 4 6 -0.001017019 0.000702970 0.000187543 5 6 -0.014491006 0.003714668 0.008299851 6 1 -0.001817201 0.000443536 0.001090694 7 6 -0.002388582 -0.000144940 0.001107188 8 1 0.000059846 0.000077660 -0.000943780 9 1 0.000755455 0.000058848 0.000817778 10 6 -0.002383926 0.000145177 0.001106050 11 1 0.000060559 -0.000077721 -0.000944169 12 1 0.000756160 -0.000058562 0.000817791 13 1 0.000278815 0.000108310 -0.000336552 14 1 0.000279242 -0.000108256 -0.000336834 15 6 0.002401709 0.000000560 0.000989690 16 1 0.000233803 0.000000215 0.000168078 17 1 0.000108019 -0.000000177 0.000063928 18 8 0.003534782 -0.000025017 0.000273863 19 8 0.003539543 0.000027350 0.000266375 20 6 0.013360118 0.000423004 -0.010981541 21 1 0.000351307 -0.000048440 -0.000122218 22 6 0.013359912 -0.000421851 -0.010982180 23 1 0.000352031 0.000048428 -0.000122890 ------------------------------------------------------------------- Cartesian Forces: Max 0.014496002 RMS 0.004251981 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 = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002305398 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31885 # 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 -1.271750 -1.401069 0.203518 2 1 0 -1.082762 -2.469488 0.109900 3 6 0 -2.043822 -0.728158 -0.673075 4 6 0 -2.043801 0.728453 -0.672821 5 6 0 -1.271704 1.401028 0.204006 6 1 0 -1.082629 2.469461 0.110739 7 6 0 -0.733961 -0.771381 1.455428 8 1 0 0.281425 -1.159123 1.674775 9 1 0 -1.376906 -1.130344 2.290096 10 6 0 -0.733993 0.770879 1.455716 11 1 0 0.281358 1.158574 1.675289 12 1 0 -1.377030 1.129497 2.290463 13 1 0 -2.580358 -1.227269 -1.475140 14 1 0 -2.580316 1.227861 -1.474716 15 6 0 2.360086 0.000126 0.387835 16 1 0 3.403277 0.000134 0.044597 17 1 0 2.209047 0.000198 1.474097 18 8 0 1.693952 1.167485 -0.173141 19 8 0 1.694008 -1.167341 -0.172977 20 6 0 0.750913 -0.673975 -1.091737 21 1 0 0.293666 -1.449359 -1.667753 22 6 0 0.750835 0.673955 -1.091779 23 1 0 0.293426 1.449249 -1.667786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089037 0.000000 3 C 1.348080 2.137503 0.000000 4 C 2.428764 3.429734 1.456610 0.000000 5 C 2.802097 3.876267 2.428758 1.348079 0.000000 6 H 3.876258 4.938949 3.429726 2.137505 1.089035 7 C 1.501000 2.194464 2.499625 2.914554 2.564095 8 H 2.153018 2.454973 3.332402 3.805368 3.336128 9 H 2.106694 2.575477 3.063807 3.560723 3.281872 10 C 2.564086 3.526023 2.914535 2.499613 1.500999 11 H 3.336169 4.180203 3.805395 3.332415 2.153012 12 H 3.281797 4.218311 3.560625 3.063735 2.106686 13 H 2.135545 2.509633 1.086413 2.180930 3.382314 14 H 3.382319 4.292327 2.180932 1.086413 2.135547 15 C 3.897121 4.246109 4.588064 4.587992 3.896950 16 H 4.883083 5.121313 5.542233 5.542183 4.882967 17 H 3.961549 4.335480 4.819517 4.819370 3.961198 18 O 3.941412 4.584520 4.220704 3.796475 2.998649 19 O 2.998683 3.079945 3.796624 4.220793 3.941331 20 C 2.509485 2.833754 2.826439 3.154793 3.174204 21 H 2.440187 2.468859 2.640713 3.346118 3.752142 22 C 3.174014 3.832407 3.154574 2.826391 2.509653 23 H 3.751782 4.517805 3.345636 2.640480 2.440402 6 7 8 9 10 6 H 0.000000 7 C 3.526020 0.000000 8 H 4.180129 1.108813 0.000000 9 H 4.218387 1.113060 1.769043 0.000000 10 C 2.194468 1.542260 2.191796 2.173517 0.000000 11 H 2.454934 2.191789 2.317698 2.892572 1.108809 12 H 2.575533 2.173514 2.892634 2.259841 1.113062 13 H 4.292321 3.493600 4.256338 3.954073 3.998947 14 H 2.509643 3.998967 4.879196 4.602514 3.493590 15 C 4.245784 3.362753 2.705717 4.343002 3.362700 16 H 5.121065 4.438741 3.707737 5.400963 4.438728 17 H 4.334874 3.042529 2.258323 3.847472 3.042330 18 O 3.079794 3.508019 3.289853 4.558259 2.950489 19 O 4.584380 2.950174 2.325865 3.936828 3.507781 20 C 3.832625 2.949981 2.847696 4.021527 3.283605 21 H 4.518227 3.357071 3.355127 4.307801 3.967568 22 C 2.833987 3.283577 3.351767 4.384045 2.950226 23 H 2.469314 3.967517 4.239866 5.010903 3.357386 11 12 13 14 15 11 H 0.000000 12 H 1.769050 0.000000 13 H 4.879229 4.602403 0.000000 14 H 4.256350 3.954004 2.455130 0.000000 15 C 2.705669 4.342984 5.420808 5.420701 0.000000 16 H 3.707764 5.400992 6.294443 6.294364 1.098208 17 H 2.257941 3.847301 5.757002 5.756792 1.096711 18 O 2.326412 3.937222 5.069494 4.468457 1.456419 19 O 3.289612 4.557991 4.468717 5.069651 1.456417 20 C 3.351888 4.384054 3.398602 3.854963 2.287572 21 H 4.239976 5.010908 2.889020 3.932498 3.255233 22 C 2.848145 4.021802 3.854668 3.398532 2.287573 23 H 3.355710 4.308179 3.931857 2.888716 3.255245 16 17 18 19 20 16 H 0.000000 17 H 1.862700 0.000000 18 O 2.081325 2.083573 0.000000 19 O 2.081330 2.083570 2.334826 0.000000 20 C 2.963227 3.027237 2.263651 1.406043 0.000000 21 H 3.834430 3.954885 3.323032 2.067570 1.068686 22 C 2.963247 3.027218 1.406036 2.263657 1.347930 23 H 3.834497 3.954843 2.067566 3.323045 2.247045 21 22 23 21 H 0.000000 22 C 2.247045 0.000000 23 H 2.898609 1.068686 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355719 1.0458715 0.9817043 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7550879969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000070 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.344961581309E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.43D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013309219 -0.003064525 0.007600512 2 1 -0.001788250 -0.000391258 0.001066837 3 6 -0.001016856 -0.000517716 0.000108578 4 6 -0.001013976 0.000516966 0.000107110 5 6 -0.013304777 0.003061510 0.007598954 6 1 -0.001788031 0.000390953 0.001066761 7 6 -0.002459256 -0.000119794 0.001202774 8 1 0.000027056 0.000081575 -0.000890162 9 1 0.000709783 0.000033528 0.000753937 10 6 -0.002454880 0.000119937 0.001201599 11 1 0.000027715 -0.000081631 -0.000890546 12 1 0.000710454 -0.000033263 0.000753946 13 1 0.000213899 0.000083238 -0.000270724 14 1 0.000214294 -0.000083201 -0.000270978 15 6 0.002340645 0.000000570 0.000898433 16 1 0.000234407 0.000000214 0.000179060 17 1 0.000087833 -0.000000161 0.000055091 18 8 0.003612307 -0.000108578 -0.000040686 19 8 0.003617047 0.000110634 -0.000047684 20 6 0.012224933 0.000290559 -0.009865772 21 1 0.000444606 -0.000030360 -0.000225054 22 6 0.012225024 -0.000289568 -0.009866344 23 1 0.000445243 0.000030370 -0.000225642 ------------------------------------------------------------------- Cartesian Forces: Max 0.013309219 RMS 0.003893155 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002252587 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57655 # 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 -1.286948 -1.404366 0.212179 2 1 0 -1.107619 -2.474956 0.124697 3 6 0 -2.045035 -0.728694 -0.672992 4 6 0 -2.045011 0.728989 -0.672740 5 6 0 -1.286897 1.404322 0.212665 6 1 0 -1.107483 2.474925 0.125535 7 6 0 -0.736915 -0.771479 1.456870 8 1 0 0.282064 -1.158099 1.662710 9 1 0 -1.367585 -1.130186 2.300769 10 6 0 -0.736941 0.770977 1.457157 11 1 0 0.282007 1.157548 1.663220 12 1 0 -1.367700 1.129343 2.301137 13 1 0 -2.577772 -1.226283 -1.478694 14 1 0 -2.577725 1.226876 -1.478274 15 6 0 2.362834 0.000127 0.388852 16 1 0 3.406606 0.000137 0.047208 17 1 0 2.210133 0.000195 1.474818 18 8 0 1.697218 1.167371 -0.173303 19 8 0 1.697279 -1.167225 -0.173146 20 6 0 0.764834 -0.673618 -1.102862 21 1 0 0.300246 -1.449854 -1.671472 22 6 0 0.764757 0.673598 -1.102904 23 1 0 0.300015 1.449744 -1.671513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089025 0.000000 3 C 1.347129 2.136466 0.000000 4 C 2.430831 3.432181 1.457683 0.000000 5 C 2.808687 3.884414 2.430827 1.347128 0.000000 6 H 3.884406 4.949880 3.432175 2.136468 1.089023 7 C 1.500779 2.194069 2.499865 2.915092 2.566054 8 H 2.150927 2.455772 3.324949 3.798777 3.336206 9 H 2.108053 2.571241 3.076263 3.571722 3.284878 10 C 2.566046 3.528304 2.915074 2.499854 1.500779 11 H 3.336246 4.182487 3.798805 3.324964 2.150922 12 H 3.284806 4.218472 3.571629 3.076196 2.108046 13 H 2.134711 2.508266 1.086535 2.180937 3.383362 14 H 3.383366 4.293516 2.180938 1.086536 2.134712 15 C 3.914680 4.270814 4.592167 4.592092 3.914504 16 H 4.901968 5.148817 5.547096 5.547042 4.901845 17 H 3.974496 4.353926 4.821910 4.821762 3.974143 18 O 3.958241 4.606784 4.224833 3.800776 3.018288 19 O 3.018331 3.109071 3.800930 4.224921 3.958157 20 C 2.544235 2.873639 2.843095 3.169785 3.202818 21 H 2.463614 2.501827 2.649033 3.353364 3.770320 22 C 3.202634 3.863442 3.169571 2.843045 2.544398 23 H 3.769972 4.539942 3.352894 2.648808 2.463834 6 7 8 9 10 6 H 0.000000 7 C 3.528301 0.000000 8 H 4.182416 1.109127 0.000000 9 H 4.218545 1.112916 1.768966 0.000000 10 C 2.194073 1.542456 2.191337 2.173434 0.000000 11 H 2.455735 2.191330 2.315647 2.891600 1.109123 12 H 2.571293 2.173430 2.891660 2.259529 1.112917 13 H 4.293512 3.494730 4.248733 3.969651 3.999616 14 H 2.508274 3.999634 4.871578 4.615338 3.494722 15 C 4.270486 3.368157 2.700704 4.341551 3.368099 16 H 5.148564 4.444244 3.703258 5.398988 4.444225 17 H 4.353323 3.046456 2.257077 3.841878 3.046254 18 O 3.108914 3.513063 3.283507 4.559915 2.956461 19 O 4.606642 2.956158 2.318035 3.938911 3.512826 20 C 3.863658 2.969353 2.848891 4.042323 3.300891 21 H 4.540355 3.364881 3.346972 4.320017 3.974439 22 C 2.873869 3.300865 3.352123 4.402898 2.969595 23 H 2.502284 3.974398 4.232991 5.021550 3.365201 11 12 13 14 15 11 H 0.000000 12 H 1.768973 0.000000 13 H 4.871613 4.615233 0.000000 14 H 4.248747 3.969587 2.453159 0.000000 15 C 2.700644 4.341526 5.422306 5.422194 0.000000 16 H 3.703271 5.399009 6.296449 6.296364 1.098263 17 H 2.256686 3.841701 5.757735 5.757523 1.096649 18 O 2.318564 3.939293 5.070421 4.470081 1.456544 19 O 3.283262 4.559649 4.470348 5.070576 1.456542 20 C 3.352238 4.402906 3.408770 3.863355 2.287519 21 H 4.233090 5.021546 2.893119 3.935089 3.256017 22 C 2.849333 4.042595 3.863065 3.408695 2.287520 23 H 3.347558 4.320403 3.934458 2.892818 3.256028 16 17 18 19 20 16 H 0.000000 17 H 1.862691 0.000000 18 O 2.081602 2.083671 0.000000 19 O 2.081607 2.083668 2.334596 0.000000 20 C 2.958980 3.031063 2.263329 1.406227 0.000000 21 H 3.834815 3.955938 3.323539 2.067985 1.068505 22 C 2.958999 3.031045 1.406220 2.263334 1.347216 23 H 3.834876 3.955899 2.067981 3.323550 2.246795 21 22 23 21 H 0.000000 22 C 2.246796 0.000000 23 H 2.899599 1.068505 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288097 1.0392140 0.9767338 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2834053183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000083 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.369518790480E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012168128 -0.002480524 0.006922663 2 1 -0.001722037 -0.000332820 0.001022877 3 6 -0.001004994 -0.000382322 0.000053194 4 6 -0.001002381 0.000381667 0.000051830 5 6 -0.012164211 0.002477869 0.006921187 6 1 -0.001721813 0.000332530 0.001022785 7 6 -0.002489211 -0.000094973 0.001257336 8 1 -0.000006151 0.000081253 -0.000824788 9 1 0.000652079 0.000015010 0.000683639 10 6 -0.002485144 0.000095047 0.001256148 11 1 -0.000005550 -0.000081308 -0.000825168 12 1 0.000652722 -0.000014765 0.000683648 13 1 0.000161149 0.000062358 -0.000216992 14 1 0.000161511 -0.000062337 -0.000217220 15 6 0.002261302 0.000000562 0.000803098 16 1 0.000232615 0.000000209 0.000188359 17 1 0.000065709 -0.000000147 0.000045587 18 8 0.003664289 -0.000161261 -0.000335382 19 8 0.003668931 0.000163039 -0.000341868 20 6 0.011123036 0.000201237 -0.008784247 21 1 0.000501198 -0.000018544 -0.000290700 22 6 0.011123323 -0.000200350 -0.008784775 23 1 0.000501756 0.000018572 -0.000291213 ------------------------------------------------------------------- Cartesian Forces: Max 0.012168128 RMS 0.003549104 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352228 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83426 # 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 -1.302117 -1.407258 0.220795 2 1 0 -1.133555 -2.480128 0.140081 3 6 0 -2.046352 -0.729120 -0.672966 4 6 0 -2.046324 0.729414 -0.672716 5 6 0 -1.302062 1.407211 0.221279 6 1 0 -1.133415 2.480093 0.140918 7 6 0 -0.740168 -0.771553 1.458497 8 1 0 0.282283 -1.157018 1.650582 9 1 0 -1.358349 -1.130254 2.311359 10 6 0 -0.740190 0.771051 1.458782 11 1 0 0.282235 1.156467 1.651086 12 1 0 -1.358455 1.129415 2.311727 13 1 0 -2.575664 -1.225488 -1.481818 14 1 0 -2.575611 1.226081 -1.481401 15 6 0 2.365729 0.000128 0.389840 16 1 0 3.410209 0.000140 0.050195 17 1 0 2.210971 0.000193 1.475460 18 8 0 1.700833 1.167208 -0.173757 19 8 0 1.700899 -1.167060 -0.173605 20 6 0 0.778655 -0.673341 -1.113663 21 1 0 0.308131 -1.450177 -1.676278 22 6 0 0.778577 0.673323 -1.113706 23 1 0 0.307908 1.450068 -1.676326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089026 0.000000 3 C 1.346315 2.135479 0.000000 4 C 2.432606 3.434377 1.458534 0.000000 5 C 2.814469 3.891836 2.432602 1.346315 0.000000 6 H 3.891829 4.960220 3.434371 2.135481 1.089025 7 C 1.500605 2.193673 2.500211 2.915650 2.567771 8 H 2.148776 2.456996 3.317305 3.791932 3.335914 9 H 2.109586 2.566543 3.088763 3.582789 3.287907 10 C 2.567763 3.530421 2.915635 2.500201 1.500604 11 H 3.335954 4.184784 3.791961 3.317321 2.148771 12 H 3.287839 4.218462 3.582702 3.088700 2.109579 13 H 2.133976 2.506862 1.086643 2.180937 3.384332 14 H 3.384336 4.294731 2.180939 1.086644 2.133977 15 C 3.932226 4.296397 4.596500 4.596422 3.932045 16 H 4.920965 5.177412 5.552372 5.552315 4.920834 17 H 3.987091 4.372766 4.824151 4.824001 3.986737 18 O 3.975080 4.629828 4.229263 3.805498 3.038262 19 O 3.038314 3.139534 3.805659 4.229351 3.974994 20 C 2.578570 2.914258 2.859718 3.184755 3.231121 21 H 2.488700 2.537403 2.658975 3.361728 3.789210 22 C 3.230944 3.895187 3.184544 2.859666 2.578728 23 H 3.788873 4.563287 3.361269 2.658757 2.488925 6 7 8 9 10 6 H 0.000000 7 C 3.530419 0.000000 8 H 4.184717 1.109453 0.000000 9 H 4.218532 1.112739 1.768903 0.000000 10 C 2.193676 1.542605 2.190819 2.173470 0.000000 11 H 2.456961 2.190813 2.313484 2.890773 1.109449 12 H 2.566591 2.173467 2.890831 2.259669 1.112740 13 H 4.294727 3.495791 4.240811 3.984861 4.000283 14 H 2.506869 4.000299 4.863747 4.628074 3.495784 15 C 4.296067 3.374035 2.696146 4.340364 3.373972 16 H 5.177153 4.450220 3.699213 5.397203 4.450194 17 H 4.372165 3.050427 2.256024 3.836233 3.050221 18 O 3.139371 3.518741 3.277579 4.562097 2.963227 19 O 4.629685 2.962937 2.310894 3.941498 3.518505 20 C 3.895398 2.988725 2.849803 4.062799 3.318227 21 H 4.563691 3.374356 3.339852 4.333677 3.982642 22 C 2.914483 3.318205 3.352274 4.421585 2.988963 23 H 2.537861 3.982610 4.226804 5.033499 3.374682 11 12 13 14 15 11 H 0.000000 12 H 1.768910 0.000000 13 H 4.863783 4.627975 0.000000 14 H 4.240826 3.984801 2.451569 0.000000 15 C 2.696073 4.340332 5.424260 5.424144 0.000000 16 H 3.699211 5.397216 6.299199 6.299108 1.098316 17 H 2.255623 3.836051 5.758443 5.758229 1.096595 18 O 2.311404 3.941865 5.071927 4.472290 1.456641 19 O 3.277329 4.561833 4.472563 5.072080 1.456639 20 C 3.352382 4.421590 3.419336 3.872226 2.287550 21 H 4.226892 5.033487 2.899064 3.939074 3.256675 22 C 2.850238 4.063068 3.871940 3.419257 2.287551 23 H 3.340439 4.334069 3.938454 2.898767 3.256684 16 17 18 19 20 16 H 0.000000 17 H 1.862673 0.000000 18 O 2.081866 2.083766 0.000000 19 O 2.081871 2.083764 2.334269 0.000000 20 C 2.955202 3.034590 2.263064 1.406414 0.000000 21 H 3.834973 3.956997 3.323838 2.068328 1.068365 22 C 2.955220 3.034573 1.406408 2.263068 1.346663 23 H 3.835028 3.956961 2.068324 3.323846 2.246565 21 22 23 21 H 0.000000 22 C 2.246566 0.000000 23 H 2.900245 1.068365 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223040 1.0324003 0.9716712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8070129067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.391966467271E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=3.46D-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 -0.011084569 -0.001973911 0.006276336 2 1 -0.001628985 -0.000273268 0.000964002 3 6 -0.000991417 -0.000284214 0.000021727 4 6 -0.000989075 0.000283634 0.000020475 5 6 -0.011081136 0.001971585 0.006274945 6 1 -0.001628762 0.000272996 0.000963897 7 6 -0.002490425 -0.000073062 0.001279257 8 1 -0.000038009 0.000077855 -0.000752444 9 1 0.000586904 0.000002637 0.000611775 10 6 -0.002486688 0.000073082 0.001278084 11 1 -0.000037466 -0.000077910 -0.000752817 12 1 0.000587517 -0.000002411 0.000611782 13 1 0.000119612 0.000045624 -0.000174019 14 1 0.000119943 -0.000045613 -0.000174225 15 6 0.002170033 0.000000537 0.000708183 16 1 0.000228892 0.000000202 0.000195953 17 1 0.000043190 -0.000000136 0.000035882 18 8 0.003697362 -0.000186293 -0.000601341 19 8 0.003701833 0.000187806 -0.000607288 20 6 0.010071131 0.000140440 -0.007762504 21 1 0.000529049 -0.000011015 -0.000327114 22 6 0.010071532 -0.000139618 -0.007762992 23 1 0.000529536 0.000011055 -0.000327556 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084569 RMS 0.003225061 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550004 at pt 72 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09197 # 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 -1.317271 -1.409763 0.229365 2 1 0 -1.160293 -2.484920 0.155888 3 6 0 -2.047786 -0.729459 -0.672974 4 6 0 -2.047755 0.729752 -0.672725 5 6 0 -1.317211 1.409713 0.229847 6 1 0 -1.160149 2.484880 0.156723 7 6 0 -0.743732 -0.771605 1.460298 8 1 0 0.282019 -1.155913 1.638516 9 1 0 -1.349346 -1.130496 2.321793 10 6 0 -0.743748 0.771103 1.460581 11 1 0 0.281980 1.155361 1.639013 12 1 0 -1.349442 1.129660 2.322162 13 1 0 -2.573965 -1.224860 -1.484584 14 1 0 -2.573906 1.225452 -1.484171 15 6 0 2.368773 0.000129 0.390793 16 1 0 3.414097 0.000144 0.053591 17 1 0 2.211513 0.000191 1.476008 18 8 0 1.704832 1.167014 -0.174523 19 8 0 1.704902 -1.166865 -0.174378 20 6 0 0.792372 -0.673124 -1.124120 21 1 0 0.317107 -1.450376 -1.681952 22 6 0 0.792295 0.673107 -1.124163 23 1 0 0.316892 1.450267 -1.682007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089037 0.000000 3 C 1.345615 2.134548 0.000000 4 C 2.434112 3.436321 1.459211 0.000000 5 C 2.819476 3.898494 2.434108 1.345615 0.000000 6 H 3.898488 4.969800 3.436317 2.134550 1.089036 7 C 1.500463 2.193275 2.500636 2.916220 2.569248 8 H 2.146596 2.458599 3.309507 3.784893 3.335314 9 H 2.111226 2.561513 3.101174 3.593806 3.290886 10 C 2.569241 3.532339 2.916206 2.500628 1.500462 11 H 3.335352 4.187058 3.784923 3.309524 2.146592 12 H 3.290821 4.218259 3.593723 3.101115 2.111220 13 H 2.133328 2.505468 1.086737 2.180944 3.385214 14 H 3.385218 4.295923 2.180945 1.086737 2.133329 15 C 3.949782 4.322610 4.601075 4.600994 3.949596 16 H 4.940099 5.206827 5.558091 5.558030 4.939962 17 H 3.999300 4.391761 4.826193 4.826042 3.998945 18 O 3.991994 4.653465 4.234053 3.810685 3.058621 19 O 3.058683 3.171071 3.810852 4.234141 3.991907 20 C 2.612498 2.955321 2.876317 3.199709 3.259106 21 H 2.515148 2.575004 2.670295 3.371064 3.808685 22 C 3.258934 3.927373 3.199503 2.876263 2.612651 23 H 3.808360 4.587552 3.370617 2.670084 2.515377 6 7 8 9 10 6 H 0.000000 7 C 3.532338 0.000000 8 H 4.186996 1.109784 0.000000 9 H 4.218325 1.112540 1.768860 0.000000 10 C 2.193278 1.542709 2.190263 2.173595 0.000000 11 H 2.458566 2.190257 2.311274 2.890079 1.109780 12 H 2.561558 2.173592 2.890135 2.260156 1.112541 13 H 4.295920 3.496787 4.232629 3.999638 4.000945 14 H 2.505474 4.000959 4.855758 4.640625 3.496781 15 C 4.322277 3.380400 2.692171 4.339526 3.380331 16 H 5.206561 4.456676 3.695722 5.395690 4.456644 17 H 4.391162 3.054405 2.255201 3.830603 3.054196 18 O 3.170902 3.525103 3.272231 4.564883 2.970835 19 O 4.653321 2.970557 2.304626 3.944696 3.524869 20 C 3.927580 3.008077 2.850561 4.082947 3.335586 21 H 4.587947 3.385239 3.333683 4.348490 3.991979 22 C 2.955542 3.335568 3.352326 4.440070 3.008311 23 H 2.575462 3.991957 4.221287 5.046494 3.385570 11 12 13 14 15 11 H 0.000000 12 H 1.768867 0.000000 13 H 4.855794 4.640532 0.000000 14 H 4.232645 3.999582 2.450312 0.000000 15 C 2.692085 4.339487 5.426628 5.426508 0.000000 16 H 3.695706 5.395694 6.302658 6.302561 1.098365 17 H 2.254791 3.830414 5.759049 5.758833 1.096550 18 O 2.305116 3.945050 5.073995 4.475064 1.456716 19 O 3.271976 4.564620 4.475344 5.074145 1.456714 20 C 3.352426 4.440073 3.430243 3.881502 2.287634 21 H 4.221363 5.046474 2.906563 3.944254 3.257233 22 C 2.850988 4.083213 3.881222 3.430160 2.287636 23 H 3.334271 4.348888 3.943644 2.906268 3.257241 16 17 18 19 20 16 H 0.000000 17 H 1.862653 0.000000 18 O 2.082116 2.083855 0.000000 19 O 2.082120 2.083854 2.333879 0.000000 20 C 2.951904 3.037759 2.262836 1.406592 0.000000 21 H 3.835031 3.957982 3.323982 2.068606 1.068258 22 C 2.951920 3.037743 1.406586 2.262839 1.346231 23 H 3.835080 3.957950 2.068603 3.323988 2.246355 21 22 23 21 H 0.000000 22 C 2.246355 0.000000 23 H 2.900644 1.068258 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160690 1.0254349 0.9665054 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3264842515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.412396956499E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-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 -0.010062761 -0.001544895 0.005664460 2 1 -0.001517910 -0.000216186 0.000894803 3 6 -0.000980066 -0.000213339 0.000012294 4 6 -0.000977991 0.000212821 0.000011159 5 6 -0.010059764 0.001542864 0.005663161 6 1 -0.001517694 0.000215937 0.000894689 7 6 -0.002472129 -0.000055274 0.001275887 8 1 -0.000067235 0.000072571 -0.000676950 9 1 0.000517960 -0.000004890 0.000541608 10 6 -0.002468733 0.000055253 0.001274745 11 1 -0.000066751 -0.000072626 -0.000677312 12 1 0.000518540 0.000005096 0.000541611 13 1 0.000087473 0.000032667 -0.000139882 14 1 0.000087772 -0.000032665 -0.000140066 15 6 0.002071920 0.000000502 0.000617035 16 1 0.000223606 0.000000191 0.000201811 17 1 0.000021504 -0.000000125 0.000026325 18 8 0.003714314 -0.000189239 -0.000833349 19 8 0.003718553 0.000190512 -0.000838749 20 6 0.009079020 0.000098648 -0.006814619 21 1 0.000535245 -0.000006263 -0.000341614 22 6 0.009079458 -0.000097871 -0.006815053 23 1 0.000535669 0.000006311 -0.000341994 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062761 RMS 0.002923443 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002803707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.34968 # 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 -1.332413 -1.411904 0.237882 2 1 0 -1.187579 -2.489272 0.171959 3 6 0 -2.049358 -0.729729 -0.672988 4 6 0 -2.049324 0.730021 -0.672741 5 6 0 -1.332349 1.411851 0.238362 6 1 0 -1.187431 2.489229 0.172792 7 6 0 -0.747625 -0.771637 1.462264 8 1 0 0.281220 -1.154806 1.626625 9 1 0 -1.340713 -1.130865 2.332017 10 6 0 -0.747636 0.771135 1.462545 11 1 0 0.281190 1.154254 1.627116 12 1 0 -1.340799 1.130033 2.332386 13 1 0 -2.572618 -1.224373 -1.487050 14 1 0 -2.572554 1.224966 -1.486640 15 6 0 2.371974 0.000129 0.391704 16 1 0 3.418282 0.000147 0.057428 17 1 0 2.211717 0.000189 1.476444 18 8 0 1.709253 1.166806 -0.175624 19 8 0 1.709328 -1.166655 -0.175484 20 6 0 0.805981 -0.672952 -1.134218 21 1 0 0.326990 -1.450486 -1.688304 22 6 0 0.805905 0.672936 -1.134263 23 1 0 0.326782 1.450378 -1.688366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089057 0.000000 3 C 1.345012 2.133680 0.000000 4 C 2.435373 3.438019 1.459751 0.000000 5 C 2.823756 3.904373 2.435370 1.345011 0.000000 6 H 3.904369 4.978501 3.438016 2.133681 1.089056 7 C 1.500343 2.192878 2.501112 2.916787 2.570498 8 H 2.144416 2.460533 3.301591 3.777710 3.334458 9 H 2.112925 2.556280 3.113381 3.604664 3.293762 10 C 2.570492 3.534037 2.916775 2.501105 1.500343 11 H 3.334495 4.189277 3.777740 3.301607 2.144411 12 H 3.293701 4.217854 3.604587 3.113327 2.112919 13 H 2.132760 2.504119 1.086817 2.180962 3.385999 14 H 3.386002 4.297054 2.180962 1.086817 2.132760 15 C 3.967365 4.349233 4.605914 4.605830 3.967176 16 H 4.959392 5.236820 5.564290 5.564224 4.959248 17 H 4.011098 4.410704 4.828001 4.827849 4.010741 18 O 4.009049 4.677537 4.239266 3.816387 3.079412 19 O 3.079482 3.203452 3.816561 4.239353 4.008961 20 C 2.646024 2.996565 2.892908 3.214664 3.286767 21 H 2.542696 2.614111 2.682795 3.381250 3.828632 22 C 3.286601 3.959767 3.214463 2.892853 2.646172 23 H 3.828318 4.612477 3.380814 2.682590 2.542928 6 7 8 9 10 6 H 0.000000 7 C 3.534036 0.000000 8 H 4.189219 1.110115 0.000000 9 H 4.217917 1.112326 1.768846 0.000000 10 C 2.192881 1.542773 2.189684 2.173782 0.000000 11 H 2.460501 2.189679 2.309060 2.889503 1.110111 12 H 2.556321 2.173780 2.889556 2.260899 1.112328 13 H 4.297052 3.497716 4.224239 4.013926 4.001590 14 H 2.504125 4.001602 4.847655 4.652904 3.497710 15 C 4.348897 3.387273 2.688896 4.339126 3.387199 16 H 5.236548 4.463631 3.692893 5.394533 4.463592 17 H 4.410106 3.058369 2.254637 3.825055 3.058157 18 O 3.203276 3.532207 3.267608 4.568353 2.979338 19 O 4.677392 2.979073 2.299398 3.948620 3.531975 20 C 3.959969 3.027400 2.851283 4.102776 3.352953 21 H 4.612863 3.397309 3.328405 4.364215 4.002284 22 C 2.996782 3.352939 3.352378 4.458337 3.027630 23 H 2.614568 4.002271 4.216423 5.060320 3.397644 11 12 13 14 15 11 H 0.000000 12 H 1.768852 0.000000 13 H 4.847691 4.652816 0.000000 14 H 4.224255 4.013875 2.449339 0.000000 15 C 2.688796 4.339080 5.429375 5.429250 0.000000 16 H 3.692863 5.394528 6.306801 6.306699 1.098409 17 H 2.254219 3.824860 5.759489 5.759270 1.096514 18 O 2.299868 3.948960 5.076613 4.478395 1.456775 19 O 3.267349 4.568092 4.478682 5.076761 1.456773 20 C 3.352470 4.458337 3.441436 3.891117 2.287753 21 H 4.216489 5.060292 2.915365 3.950452 3.257711 22 C 2.851702 4.103039 3.890843 3.441350 2.287754 23 H 3.328993 4.364619 3.949853 2.915074 3.257717 16 17 18 19 20 16 H 0.000000 17 H 1.862635 0.000000 18 O 2.082351 2.083937 0.000000 19 O 2.082355 2.083936 2.333461 0.000000 20 C 2.949102 3.040522 2.262634 1.406752 0.000000 21 H 3.835102 3.958824 3.324014 2.068827 1.068177 22 C 2.949116 3.040508 1.406746 2.262637 1.345889 23 H 3.835145 3.958794 2.068823 3.324020 2.246161 21 22 23 21 H 0.000000 22 C 2.246162 0.000000 23 H 2.900863 1.068178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101120 1.0183192 0.9612229 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8419146804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000140 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.430920929890E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009102987 -0.001189199 0.005087545 2 1 -0.001396029 -0.000164059 0.000819215 3 6 -0.000973090 -0.000162213 0.000022115 4 6 -0.000971271 0.000161745 0.000021096 5 6 -0.009100384 0.001187432 0.005086341 6 1 -0.001395825 0.000163836 0.000819096 7 6 -0.002440596 -0.000041805 0.001253269 8 1 -0.000092961 0.000066406 -0.000601181 9 1 0.000448139 -0.000008959 0.000475106 10 6 -0.002437544 0.000041753 0.001252177 11 1 -0.000092536 -0.000066461 -0.000601526 12 1 0.000448681 0.000009146 0.000475102 13 1 0.000062582 0.000022954 -0.000112580 14 1 0.000062849 -0.000022958 -0.000112741 15 6 0.001970892 0.000000462 0.000531919 16 1 0.000217024 0.000000177 0.000205891 17 1 0.000001588 -0.000000115 0.000017156 18 8 0.003715421 -0.000176453 -0.001028667 19 8 0.003719374 0.000177516 -0.001033524 20 6 0.008152287 0.000069635 -0.005947260 21 1 0.000525654 -0.000003256 -0.000340296 22 6 0.008152713 -0.000068893 -0.005947634 23 1 0.000526019 0.000003309 -0.000340618 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102987 RMS 0.002644993 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003084358 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.60739 # 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 -1.347541 -1.413709 0.246333 2 1 0 -1.215177 -2.493149 0.188141 3 6 0 -2.051095 -0.729944 -0.672978 4 6 0 -2.051058 0.730236 -0.672732 5 6 0 -1.347472 1.413653 0.246811 6 1 0 -1.215026 2.493101 0.188972 7 6 0 -0.751871 -0.771653 1.464388 8 1 0 0.279837 -1.153713 1.615017 9 1 0 -1.332584 -1.131326 2.341988 10 6 0 -0.751877 0.771150 1.464667 11 1 0 0.279816 1.153159 1.615501 12 1 0 -1.332659 1.130498 2.342358 13 1 0 -2.571584 -1.224004 -1.489258 14 1 0 -2.571515 1.224597 -1.488851 15 6 0 2.375339 0.000130 0.392571 16 1 0 3.422780 0.000151 0.061736 17 1 0 2.211551 0.000187 1.476757 18 8 0 1.714135 1.166599 -0.177074 19 8 0 1.714215 -1.166447 -0.176941 20 6 0 0.819479 -0.672815 -1.143949 21 1 0 0.337621 -1.450530 -1.695173 22 6 0 0.819404 0.672800 -1.143994 23 1 0 0.337420 1.450423 -1.695241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 C 1.344490 2.132880 0.000000 4 C 2.436415 3.439479 1.460180 0.000000 5 C 2.827363 3.909482 2.436413 1.344490 0.000000 6 H 3.909479 4.986251 3.439476 2.132881 1.089080 7 C 1.500239 2.192489 2.501610 2.917334 2.571535 8 H 2.142254 2.462749 3.293591 3.770428 3.333390 9 H 2.114648 2.550962 3.125281 3.615267 3.296500 10 C 2.571530 3.535508 2.917324 2.501604 1.500239 11 H 3.333426 4.191411 3.770459 3.293607 2.142250 12 H 3.296443 4.217259 3.615196 3.125232 2.114642 13 H 2.132263 2.502846 1.086884 2.180989 3.386683 14 H 3.386685 4.298092 2.180990 1.086884 2.132263 15 C 3.984992 4.376076 4.611043 4.610956 3.984798 16 H 4.978859 5.267178 5.571009 5.570940 4.978709 17 H 4.022459 4.429415 4.829554 4.829400 4.022101 18 O 4.026304 4.701915 4.244968 3.822665 3.100670 19 O 3.100750 3.236474 3.822845 4.245056 4.026215 20 C 2.679139 3.037747 2.909514 3.229641 3.314097 21 H 2.571103 2.654263 2.696310 3.392184 3.848946 22 C 3.313937 3.992160 3.229444 2.909457 2.679282 23 H 3.848644 4.637828 3.391759 2.696113 2.571339 6 7 8 9 10 6 H 0.000000 7 C 3.535508 0.000000 8 H 4.191357 1.110442 0.000000 9 H 4.217319 1.112104 1.768867 0.000000 10 C 2.192492 1.542803 2.189095 2.174013 0.000000 11 H 2.462718 2.189090 2.306872 2.889030 1.110438 12 H 2.550999 2.174011 2.889081 2.261824 1.112106 13 H 4.298090 3.498571 4.215692 4.027674 4.002205 14 H 2.502850 4.002216 4.839479 4.664831 3.498566 15 C 4.375737 3.394684 2.686421 4.339253 3.394605 16 H 5.266900 4.471110 3.690822 5.393818 4.471064 17 H 4.428819 3.062312 2.254355 3.819665 3.062097 18 O 3.236292 3.540113 3.263839 4.572596 2.988798 19 O 4.701770 2.988545 2.295368 3.953381 3.539883 20 C 3.992357 3.046692 2.852081 4.122301 3.370323 21 H 4.638205 3.410380 3.323973 4.380656 4.013410 22 C 3.037959 3.370312 3.352525 4.476382 3.046918 23 H 2.654718 4.013406 4.212202 5.074797 3.410719 11 12 13 14 15 11 H 0.000000 12 H 1.768873 0.000000 13 H 4.839516 4.664750 0.000000 14 H 4.215708 4.027627 2.448601 0.000000 15 C 2.686308 4.339199 5.432479 5.432350 0.000000 16 H 3.690777 5.393804 6.311619 6.311510 1.098446 17 H 2.253929 3.819462 5.759710 5.759490 1.096488 18 O 2.295817 3.953707 5.079783 4.482290 1.456823 19 O 3.263575 4.572337 4.482585 5.079930 1.456821 20 C 3.352608 4.476379 3.452877 3.901022 2.287891 21 H 4.212256 5.074761 2.925267 3.957518 3.258126 22 C 2.852492 4.122561 3.900753 3.452787 2.287892 23 H 3.324560 4.381064 3.956930 2.924979 3.258131 16 17 18 19 20 16 H 0.000000 17 H 1.862622 0.000000 18 O 2.082570 2.084009 0.000000 19 O 2.082573 2.084008 2.333045 0.000000 20 C 2.946817 3.042843 2.262454 1.406887 0.000000 21 H 3.835285 3.959461 3.323971 2.068996 1.068118 22 C 2.946830 3.042831 1.406882 2.262457 1.345615 23 H 3.835323 3.959435 2.068993 3.323975 2.245984 21 22 23 21 H 0.000000 22 C 2.245984 0.000000 23 H 2.900953 1.068119 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044366 1.0110532 0.9558088 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3530899299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.447659769565E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008203843 -0.000900077 0.004545199 2 1 -0.001269026 -0.000118397 0.000740490 3 6 -0.000971578 -0.000125331 0.000047580 4 6 -0.000970002 0.000124903 0.000046683 5 6 -0.008201588 0.000898551 0.004544087 6 1 -0.001268837 0.000118198 0.000740370 7 6 -0.002399337 -0.000032213 0.001216124 8 1 -0.000114659 0.000060086 -0.000527171 9 1 0.000379586 -0.000010771 0.000413434 10 6 -0.002396626 0.000032141 0.001215097 11 1 -0.000114290 -0.000060139 -0.000527493 12 1 0.000380084 0.000010937 0.000413424 13 1 0.000042867 0.000015891 -0.000090318 14 1 0.000043100 -0.000015900 -0.000090460 15 6 0.001869860 0.000000410 0.000454145 16 1 0.000209341 0.000000164 0.000208120 17 1 -0.000015882 -0.000000105 0.000008521 18 8 0.003699589 -0.000153958 -0.001186164 19 8 0.003703223 0.000154841 -0.001190470 20 6 0.007293735 0.000049346 -0.005162384 21 1 0.000504927 -0.000001344 -0.000327934 22 6 0.007294120 -0.000048634 -0.005162679 23 1 0.000505237 0.000001401 -0.000328200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203843 RMS 0.002389463 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= -0.0000018684 Current lowest Hessian eigenvalue = 0.0000033537 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003369572 at pt 36 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.86510 # 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 -1.362638 -1.415209 0.254697 2 1 0 -1.242867 -2.496536 0.204283 3 6 0 -2.053028 -0.730116 -0.672910 4 6 0 -2.052989 0.730406 -0.672667 5 6 0 -1.362565 1.415150 0.255173 6 1 0 -1.242711 2.496484 0.205112 7 6 0 -0.756497 -0.771655 1.466665 8 1 0 0.277833 -1.152638 1.603793 9 1 0 -1.325086 -1.131850 2.351672 10 6 0 -0.756498 0.771152 1.466943 11 1 0 0.277821 1.152083 1.604271 12 1 0 -1.325151 1.131025 2.352042 13 1 0 -2.570848 -1.223729 -1.491232 14 1 0 -2.570774 1.224322 -1.490828 15 6 0 2.378879 0.000131 0.393388 16 1 0 3.427603 0.000154 0.066542 17 1 0 2.210993 0.000184 1.476932 18 8 0 1.719517 1.166404 -0.178887 19 8 0 1.719602 -1.166251 -0.178760 20 6 0 0.832862 -0.672704 -1.153304 21 1 0 0.348862 -1.450526 -1.702416 22 6 0 0.832787 0.672691 -1.153350 23 1 0 0.348668 1.450420 -1.702490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089107 0.000000 3 C 1.344041 2.132152 0.000000 4 C 2.437264 3.440711 1.460522 0.000000 5 C 2.830360 3.913848 2.437261 1.344041 0.000000 6 H 3.913845 4.993020 3.440709 2.132153 1.089107 7 C 1.500145 2.192117 2.502099 2.917845 2.572382 8 H 2.140129 2.465201 3.285547 3.763091 3.332149 9 H 2.116367 2.545664 3.136780 3.625530 3.299079 10 C 2.572377 3.536757 2.917836 2.502094 1.500145 11 H 3.332183 4.193432 3.763121 3.285563 2.140125 12 H 3.299026 4.216496 3.625464 3.136735 2.116361 13 H 2.131830 2.501668 1.086941 2.181025 3.387264 14 H 3.387266 4.299014 2.181026 1.086941 2.131831 15 C 4.002671 4.402970 4.616498 4.616408 4.002473 16 H 4.998506 5.297709 5.578297 5.578224 4.998350 17 H 4.033365 4.447740 4.830842 4.830687 4.033006 18 O 4.043810 4.726486 4.251228 3.829584 3.122421 19 O 3.122510 3.269954 3.829770 4.251317 4.043722 20 C 2.711826 3.078644 2.926164 3.244667 3.341084 21 H 2.600148 2.695039 2.710710 3.403783 3.869527 22 C 3.340930 4.024364 3.244475 2.926104 2.711965 23 H 3.869235 4.663392 3.403368 2.710518 2.600386 6 7 8 9 10 6 H 0.000000 7 C 3.536757 0.000000 8 H 4.193382 1.110762 0.000000 9 H 4.216552 1.111878 1.768928 0.000000 10 C 2.192119 1.542807 2.188502 2.174272 0.000000 11 H 2.465172 2.188497 2.304721 2.888645 1.110758 12 H 2.545698 2.174270 2.888694 2.262876 1.111879 13 H 4.299013 3.499341 4.207043 4.040826 4.002775 14 H 2.501671 4.002785 4.831271 4.676333 3.499337 15 C 4.402629 3.402669 2.684836 4.340002 3.402585 16 H 5.297423 4.479143 3.689596 5.393636 4.479092 17 H 4.447146 3.066242 2.254373 3.814515 3.066023 18 O 3.269764 3.548882 3.261036 4.577697 2.999272 19 O 4.726339 2.999032 2.292679 3.959090 3.548654 20 C 4.024556 3.065957 2.853064 4.141547 3.387696 21 H 4.663760 3.424290 3.320362 4.397645 4.025234 22 C 3.078852 3.387689 3.352855 4.494214 3.066179 23 H 2.695492 4.025239 4.208614 5.089774 3.424631 11 12 13 14 15 11 H 0.000000 12 H 1.768933 0.000000 13 H 4.831307 4.676257 0.000000 14 H 4.207059 4.040783 2.448051 0.000000 15 C 2.684711 4.339940 5.435938 5.435805 0.000000 16 H 3.689536 5.393611 6.317116 6.317001 1.098476 17 H 2.253939 3.814306 5.759683 5.759462 1.096472 18 O 2.293108 3.959400 5.083524 4.486774 1.456864 19 O 3.260767 4.577440 4.487075 5.083668 1.456862 20 C 3.352930 4.494208 3.464543 3.911184 2.288042 21 H 4.208658 5.089730 2.936109 3.965331 3.258492 22 C 2.853467 4.141803 3.910921 3.464450 2.288042 23 H 3.320947 4.398057 3.964754 2.935824 3.258497 16 17 18 19 20 16 H 0.000000 17 H 1.862616 0.000000 18 O 2.082770 2.084071 0.000000 19 O 2.082773 2.084071 2.332656 0.000000 20 C 2.945071 3.044695 2.262293 1.406995 0.000000 21 H 3.835666 3.959841 3.323878 2.069123 1.068076 22 C 2.945083 3.044683 1.406990 2.262295 1.345396 23 H 3.835699 3.959818 2.069120 3.323881 2.245820 21 22 23 21 H 0.000000 22 C 2.245821 0.000000 23 H 2.900947 1.068077 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990447 1.0036361 0.9502480 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8596113750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.462740107675E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007363437 -0.000669541 0.004036949 2 1 -0.001141231 -0.000079919 0.000661229 3 6 -0.000975945 -0.000098656 0.000084561 4 6 -0.000974598 0.000098261 0.000083776 5 6 -0.007361490 0.000668228 0.004035932 6 1 -0.001141058 0.000079747 0.000661109 7 6 -0.002349707 -0.000025747 0.001168068 8 1 -0.000132068 0.000054036 -0.000456314 9 1 0.000313877 -0.000011207 0.000357152 10 6 -0.002347334 0.000025660 0.001167116 11 1 -0.000131753 -0.000054087 -0.000456608 12 1 0.000314326 0.000011354 0.000357134 13 1 0.000026560 0.000010908 -0.000071680 14 1 0.000026763 -0.000010921 -0.000071802 15 6 0.001770848 0.000000361 0.000384219 16 1 0.000200695 0.000000148 0.000208409 17 1 -0.000030442 -0.000000096 0.000000497 18 8 0.003665187 -0.000126839 -0.001305814 19 8 0.003668466 0.000127574 -0.001309601 20 6 0.006504219 0.000035074 -0.004458790 21 1 0.000476662 -0.000000139 -0.000308157 22 6 0.006504543 -0.000034396 -0.004459015 23 1 0.000476919 0.000000197 -0.000308370 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363437 RMS 0.002156007 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003641708 at pt 36 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.12280 # 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 -1.377682 -1.416437 0.262947 2 1 0 -1.270435 -2.499434 0.220240 3 6 0 -2.055198 -0.730252 -0.672751 4 6 0 -2.055156 0.730542 -0.672509 5 6 0 -1.377605 1.416375 0.263421 6 1 0 -1.270275 2.499378 0.221066 7 6 0 -0.761531 -0.771648 1.469090 8 1 0 0.275178 -1.151581 1.593056 9 1 0 -1.318344 -1.132416 2.361038 10 6 0 -0.761527 0.771145 1.469365 11 1 0 0.275174 1.151026 1.593526 12 1 0 -1.318398 1.131595 2.361408 13 1 0 -2.570417 -1.223527 -1.492979 14 1 0 -2.570338 1.224119 -1.492578 15 6 0 2.382608 0.000131 0.394156 16 1 0 3.432764 0.000158 0.071866 17 1 0 2.210035 0.000182 1.476957 18 8 0 1.725433 1.166233 -0.181070 19 8 0 1.725522 -1.166078 -0.180949 20 6 0 0.846123 -0.672615 -1.162278 21 1 0 0.360588 -1.450488 -1.709904 22 6 0 0.846049 0.672603 -1.162324 23 1 0 0.360400 1.450383 -1.709983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089132 0.000000 3 C 1.343655 2.131500 0.000000 4 C 2.437943 3.441734 1.460794 0.000000 5 C 2.832812 3.917514 2.437941 1.343654 0.000000 6 H 3.917511 4.998812 3.441732 2.131500 1.089132 7 C 1.500058 2.191770 2.502552 2.918301 2.573058 8 H 2.138056 2.467843 3.277507 3.755746 3.330769 9 H 2.118059 2.540482 3.147787 3.635369 3.301491 10 C 2.573054 3.537795 2.918294 2.502548 1.500058 11 H 3.330801 4.195316 3.755776 3.277523 2.138053 12 H 3.301442 4.215599 3.635308 3.147746 2.118054 13 H 2.131457 2.500602 1.086989 2.181066 3.387746 14 H 3.387747 4.299807 2.181067 1.086989 2.131457 15 C 4.020405 4.429763 4.622323 4.622231 4.020204 16 H 5.018330 5.328232 5.586204 5.586127 5.018168 17 H 4.043802 4.465545 4.831872 4.831716 4.043443 18 O 4.061607 4.751146 4.258118 3.837211 3.144676 19 O 3.144773 3.303718 3.837403 4.258207 4.061518 20 C 2.744057 3.119046 2.942894 3.259777 3.367709 21 H 2.629617 2.736053 2.725885 3.415977 3.890274 22 C 3.367561 4.056207 3.259589 2.942833 2.744191 23 H 3.889992 4.688970 3.415573 2.725699 2.629856 6 7 8 9 10 6 H 0.000000 7 C 3.537795 0.000000 8 H 4.195269 1.111073 0.000000 9 H 4.215651 1.111650 1.769032 0.000000 10 C 2.191772 1.542793 2.187907 2.174551 0.000000 11 H 2.467816 2.187902 2.302607 2.888335 1.111069 12 H 2.540513 2.174549 2.888381 2.264011 1.111651 13 H 4.299806 3.500016 4.198356 4.053323 4.003284 14 H 2.500605 4.003292 4.823075 4.687334 3.500013 15 C 4.429418 3.411266 2.684225 4.341466 3.411176 16 H 5.327939 4.487764 3.689291 5.394076 4.487706 17 H 4.464952 3.070177 2.254708 3.809703 3.069955 18 O 3.303522 3.558566 3.259298 4.583740 3.010814 19 O 4.750999 3.010587 2.291463 3.965848 3.558341 20 C 4.056393 3.085200 2.854339 4.160540 3.405075 21 H 4.689328 3.438892 3.317557 4.415037 4.037642 22 C 3.119247 3.405072 3.353455 4.511848 3.085418 23 H 2.736502 4.037655 4.205656 5.105119 3.439236 11 12 13 14 15 11 H 0.000000 12 H 1.769037 0.000000 13 H 4.823111 4.687264 0.000000 14 H 4.198371 4.053285 2.447646 0.000000 15 C 2.684087 4.341397 5.439767 5.439631 0.000000 16 H 3.689217 5.394042 6.323316 6.323195 1.098498 17 H 2.254266 3.809486 5.759401 5.759177 1.096467 18 O 2.291871 3.966144 5.087865 4.491887 1.456899 19 O 3.259025 4.583484 4.492195 5.088009 1.456898 20 C 3.353522 4.511839 3.476437 3.921595 2.288200 21 H 4.205689 5.105069 2.947772 3.973799 3.258823 22 C 2.854733 4.160792 3.921337 3.476340 2.288200 23 H 3.318140 4.415451 3.973232 2.947489 3.258827 16 17 18 19 20 16 H 0.000000 17 H 1.862618 0.000000 18 O 2.082952 2.084122 0.000000 19 O 2.082954 2.084122 2.332311 0.000000 20 C 2.943883 3.046058 2.262148 1.407074 0.000000 21 H 3.836319 3.959922 3.323757 2.069212 1.068047 22 C 2.943892 3.046048 1.407069 2.262150 1.345218 23 H 3.836347 3.959901 2.069210 3.323759 2.245668 21 22 23 21 H 0.000000 22 C 2.245669 0.000000 23 H 2.900870 1.068048 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939376 0.9960676 0.9445261 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3609987445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.476289796021E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006579948 -0.000489175 0.003562479 2 1 -0.001015873 -0.000048758 0.000583469 3 6 -0.000986146 -0.000079174 0.000128739 4 6 -0.000985008 0.000078808 0.000128059 5 6 -0.006578273 0.000488048 0.003561556 6 1 -0.001015716 0.000048613 0.000583351 7 6 -0.002291601 -0.000021561 0.001111807 8 1 -0.000145119 0.000048432 -0.000389533 9 1 0.000252148 -0.000010866 0.000306448 10 6 -0.002289554 0.000021465 0.001110940 11 1 -0.000144855 -0.000048477 -0.000389795 12 1 0.000252543 0.000010993 0.000306422 13 1 0.000012336 0.000007498 -0.000055654 14 1 0.000012507 -0.000007514 -0.000055756 15 6 0.001675174 0.000000315 0.000322017 16 1 0.000191183 0.000000129 0.000206647 17 1 -0.000041797 -0.000000086 -0.000006880 18 8 0.003610599 -0.000098975 -0.001388475 19 8 0.003613503 0.000099589 -0.001391771 20 6 0.005783102 0.000024996 -0.003833177 21 1 0.000443621 0.000000594 -0.000283703 22 6 0.005783343 -0.000024356 -0.003833320 23 1 0.000443831 -0.000000539 -0.000283871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579948 RMS 0.001943408 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003884000 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38050 # 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 -1.392639 -1.417425 0.271050 2 1 0 -1.297677 -2.501861 0.235867 3 6 0 -2.057651 -0.730360 -0.672464 4 6 0 -2.057606 0.730649 -0.672223 5 6 0 -1.392559 1.417361 0.271522 6 1 0 -1.297513 2.501801 0.236691 7 6 0 -0.766996 -0.771635 1.471656 8 1 0 0.271850 -1.150541 1.582906 9 1 0 -1.312477 -1.133008 2.370057 10 6 0 -0.766988 0.771132 1.471929 11 1 0 0.271853 1.149984 1.583370 12 1 0 -1.312521 1.132190 2.370427 13 1 0 -2.570324 -1.223379 -1.494492 14 1 0 -2.570242 1.223971 -1.494094 15 6 0 2.386541 0.000132 0.394870 16 1 0 3.438274 0.000162 0.077716 17 1 0 2.208684 0.000180 1.476820 18 8 0 1.731912 1.166089 -0.183625 19 8 0 1.732007 -1.165934 -0.183509 20 6 0 0.859262 -0.672542 -1.170868 21 1 0 0.372688 -1.450424 -1.717522 22 6 0 0.859188 0.672531 -1.170914 23 1 0 0.372506 1.450321 -1.717605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089154 0.000000 3 C 1.343323 2.130925 0.000000 4 C 2.438477 3.442564 1.461010 0.000000 5 C 2.834786 3.920533 2.438476 1.343323 0.000000 6 H 3.920531 5.003662 3.442563 2.130926 1.089154 7 C 1.499976 2.191456 2.502946 2.918690 2.573588 8 H 2.136052 2.470626 3.269529 3.748447 3.329280 9 H 2.119705 2.535496 3.158218 3.644709 3.303732 10 C 2.573584 3.538639 2.918683 2.502943 1.499976 11 H 3.329311 4.197043 3.748476 3.269545 2.136048 12 H 3.303686 4.214605 3.644653 3.158181 2.119700 13 H 2.131135 2.499659 1.087029 2.181108 3.388133 14 H 3.388134 4.300466 2.181108 1.087029 2.131135 15 C 4.038192 4.456312 4.628570 4.628475 4.037988 16 H 5.038318 5.358579 5.594785 5.594705 5.038150 17 H 4.053765 4.482716 4.832672 4.832515 4.053405 18 O 4.079717 4.775798 4.265708 3.845619 3.167430 19 O 3.167536 3.337598 3.845817 4.265798 4.079629 20 C 2.775795 3.158750 2.959752 3.275013 3.393947 21 H 2.659302 2.776936 2.741749 3.428711 3.911085 22 C 3.393804 4.087526 3.274829 2.959689 2.775924 23 H 3.910812 4.714373 3.428316 2.741568 2.659542 6 7 8 9 10 6 H 0.000000 7 C 3.538640 0.000000 8 H 4.196999 1.111372 0.000000 9 H 4.214654 1.111424 1.769182 0.000000 10 C 2.191457 1.542767 2.187311 2.174843 0.000000 11 H 2.470600 2.187307 2.300526 2.888085 1.111369 12 H 2.535525 2.174842 2.888128 2.265198 1.111425 13 H 4.300466 3.500585 4.189706 4.065105 4.003717 14 H 2.499661 4.003724 4.814947 4.697763 3.500582 15 C 4.455964 3.420510 2.684659 4.343743 3.420416 16 H 5.358279 4.497003 3.689980 5.395233 4.496939 17 H 4.482125 3.074150 2.255379 3.805333 3.073925 18 O 3.337395 3.569212 3.258709 4.590800 3.023467 19 O 4.775650 3.023253 2.291837 3.973747 3.568988 20 C 4.087707 3.104427 2.856013 4.179310 3.422464 21 H 4.714722 3.454054 3.315558 4.432701 4.050528 22 C 3.158946 3.422465 3.354413 4.529302 3.104641 23 H 2.777381 4.050548 4.203331 5.120716 3.454399 11 12 13 14 15 11 H 0.000000 12 H 1.769186 0.000000 13 H 4.814983 4.697698 0.000000 14 H 4.189721 4.065071 2.447349 0.000000 15 C 2.684510 4.343667 5.444004 5.443864 0.000000 16 H 3.689892 5.395189 6.330256 6.330131 1.098512 17 H 2.254931 3.805110 5.758881 5.758656 1.096472 18 O 2.292226 3.974028 5.092854 4.497689 1.456932 19 O 3.258433 4.590546 4.498003 5.092997 1.456931 20 C 3.354471 4.529290 3.488584 3.932267 2.288363 21 H 4.203353 5.120659 2.960172 3.982856 3.259128 22 C 2.856397 4.179558 3.932014 3.488484 2.288363 23 H 3.316138 4.433117 3.982298 2.959891 3.259131 16 17 18 19 20 16 H 0.000000 17 H 1.862629 0.000000 18 O 2.083112 2.084163 0.000000 19 O 2.083114 2.084163 2.332023 0.000000 20 C 2.943263 3.046924 2.262019 1.407124 0.000000 21 H 3.837303 3.959666 3.323623 2.069270 1.068029 22 C 2.943271 3.046916 1.407120 2.262020 1.345073 23 H 3.837326 3.959648 2.069267 3.323625 2.245529 21 22 23 21 H 0.000000 22 C 2.245529 0.000000 23 H 2.900745 1.068030 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891169 0.9883485 0.9386305 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8567723212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.488434920908E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-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 -0.005851893 -0.000350698 0.003121704 2 1 -0.000895301 -0.000024619 0.000508748 3 6 -0.001001636 -0.000064660 0.000175925 4 6 -0.001000682 0.000064314 0.000175344 5 6 -0.005850461 0.000349745 0.003120867 6 1 -0.000895157 0.000024493 0.000508635 7 6 -0.002224166 -0.000018879 0.001049343 8 1 -0.000153886 0.000043281 -0.000327459 9 1 0.000195228 -0.000010111 0.000261279 10 6 -0.002222433 0.000018782 0.001048573 11 1 -0.000153667 -0.000043322 -0.000327688 12 1 0.000195568 0.000010217 0.000261249 13 1 -0.000000696 0.000005233 -0.000041588 14 1 -0.000000555 -0.000005251 -0.000041675 15 6 0.001583623 0.000000261 0.000266976 16 1 0.000180907 0.000000115 0.000202748 17 1 -0.000049804 -0.000000078 -0.000013609 18 8 0.003534664 -0.000073011 -0.001435784 19 8 0.003537195 0.000073529 -0.001438599 20 6 0.005128478 0.000017849 -0.003280749 21 1 0.000407931 0.000001003 -0.000256653 22 6 0.005128649 -0.000017249 -0.003280808 23 1 0.000408094 -0.000000947 -0.000256777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851893 RMS 0.001750232 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004079571 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.63820 # 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 -1.407469 -1.418208 0.278967 2 1 0 -1.324390 -2.503847 0.251025 3 6 0 -2.060440 -0.730447 -0.672017 4 6 0 -2.060393 0.730735 -0.671778 5 6 0 -1.407385 1.418141 0.279437 6 1 0 -1.324222 2.503782 0.251845 7 6 0 -0.772912 -0.771620 1.474354 8 1 0 0.267838 -1.149514 1.573444 9 1 0 -1.307599 -1.133612 2.378702 10 6 0 -0.772899 0.771117 1.474626 11 1 0 0.267849 1.148957 1.573901 12 1 0 -1.307633 1.132798 2.379072 13 1 0 -2.570626 -1.223269 -1.495752 14 1 0 -2.570539 1.223861 -1.495356 15 6 0 2.390696 0.000133 0.395527 16 1 0 3.444141 0.000165 0.084084 17 1 0 2.206964 0.000177 1.476511 18 8 0 1.738977 1.165977 -0.186546 19 8 0 1.739077 -1.165821 -0.186435 20 6 0 0.872274 -0.672482 -1.179072 21 1 0 0.385059 -1.450344 -1.725162 22 6 0 0.872201 0.672473 -1.179118 23 1 0 0.384881 1.450243 -1.725249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089171 0.000000 3 C 1.343040 2.130428 0.000000 4 C 2.438889 3.443222 1.461181 0.000000 5 C 2.836349 3.922969 2.438888 1.343040 0.000000 6 H 3.922967 5.007629 3.443221 2.130428 1.089171 7 C 1.499897 2.191181 2.503265 2.919000 2.573992 8 H 2.134132 2.473500 3.261685 3.741258 3.327714 9 H 2.121286 2.530777 3.167995 3.653480 3.305800 10 C 2.573989 3.539311 2.918994 2.503262 1.499897 11 H 3.327743 4.198595 3.741287 3.261701 2.134129 12 H 3.305758 4.213555 3.653428 3.167962 2.121282 13 H 2.130860 2.498842 1.087062 2.181147 3.388432 14 H 3.388434 4.300992 2.181148 1.087062 2.130860 15 C 4.056024 4.482484 4.635300 4.635204 4.055816 16 H 5.058446 5.388583 5.604096 5.604012 5.058272 17 H 4.063256 4.499157 4.833293 4.833135 4.062896 18 O 4.098150 4.800343 4.274070 3.854880 3.190662 19 O 3.190776 3.371426 3.855083 4.274161 4.098063 20 C 2.806993 3.197563 2.976789 3.290425 3.419765 21 H 2.689001 2.817339 2.758230 3.441941 3.931855 22 C 3.419627 4.118170 3.290246 2.976725 2.807118 23 H 3.931591 4.739419 3.441555 2.758053 2.689240 6 7 8 9 10 6 H 0.000000 7 C 3.539312 0.000000 8 H 4.198554 1.111658 0.000000 9 H 4.213601 1.111204 1.769378 0.000000 10 C 2.191183 1.542736 2.186715 2.175143 0.000000 11 H 2.473474 2.186711 2.298471 2.887882 1.111654 12 H 2.530804 2.175143 2.887922 2.266410 1.111205 13 H 4.300992 3.501042 4.181182 4.076110 4.004066 14 H 2.498843 4.004072 4.806956 4.707550 3.501040 15 C 4.482134 3.430435 2.686205 4.346924 3.430336 16 H 5.388276 4.506887 3.691727 5.397198 4.506817 17 H 4.498568 3.078203 2.256412 3.801523 3.077976 18 O 3.371216 3.580846 3.259342 4.598938 3.037257 19 O 4.800195 3.037055 2.293901 3.982863 3.580625 20 C 4.118345 3.123641 2.858189 4.197885 3.439867 21 H 4.739759 3.469650 3.314369 4.450518 4.063791 22 C 3.197753 3.439871 3.355814 4.546598 3.123850 23 H 2.817779 4.063818 4.201643 5.136459 3.469995 11 12 13 14 15 11 H 0.000000 12 H 1.769380 0.000000 13 H 4.806991 4.707490 0.000000 14 H 4.181196 4.076079 2.447130 0.000000 15 C 2.686045 4.346840 5.448704 5.448560 0.000000 16 H 3.691626 5.397146 6.337988 6.337858 1.098518 17 H 2.255958 3.801294 5.758172 5.757945 1.096487 18 O 2.294271 3.983131 5.098549 4.504250 1.456962 19 O 3.259062 4.598686 4.504570 5.098691 1.456961 20 C 3.355864 4.546583 3.501031 3.943236 2.288532 21 H 4.201657 5.136396 2.973259 3.992461 3.259415 22 C 2.858564 4.198129 3.942988 3.500928 2.288532 23 H 3.314945 4.450935 3.991912 2.972980 3.259418 16 17 18 19 20 16 H 0.000000 17 H 1.862648 0.000000 18 O 2.083252 2.084193 0.000000 19 O 2.083254 2.084193 2.331798 0.000000 20 C 2.943215 3.047292 2.261905 1.407146 0.000000 21 H 3.838663 3.959048 3.323488 2.069299 1.068018 22 C 2.943222 3.047284 1.407142 2.261906 1.344955 23 H 3.838682 3.959033 2.069297 3.323489 2.245400 21 22 23 21 H 0.000000 22 C 2.245400 0.000000 23 H 2.900587 1.068019 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845849 0.9804811 0.9325507 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3465244982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000266 0.000000 0.000193 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.499297642239E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005178099 -0.000246383 0.002714653 2 1 -0.000781216 -0.000006914 0.000438236 3 6 -0.001021361 -0.000053450 0.000222320 4 6 -0.001020578 0.000053122 0.000221831 5 6 -0.005176874 0.000245579 0.002713896 6 1 -0.000781089 0.000006811 0.000438131 7 6 -0.002146402 -0.000017041 0.000982164 8 1 -0.000158567 0.000038513 -0.000270532 9 1 0.000143727 -0.000009161 0.000221446 10 6 -0.002144962 0.000016946 0.000981490 11 1 -0.000158390 -0.000038547 -0.000270723 12 1 0.000144010 0.000009250 0.000221413 13 1 -0.000013041 0.000003760 -0.000029111 14 1 -0.000012925 -0.000003779 -0.000029183 15 6 0.001496625 0.000000214 0.000218264 16 1 0.000169984 0.000000100 0.000196651 17 1 -0.000054449 -0.000000071 -0.000019677 18 8 0.003436926 -0.000050504 -0.001450034 19 8 0.003439080 0.000050941 -0.001452412 20 6 0.004537472 0.000012769 -0.002795790 21 1 0.000371228 0.000001188 -0.000228592 22 6 0.004537551 -0.000012209 -0.002795764 23 1 0.000371350 -0.000001134 -0.000228677 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178099 RMS 0.001574923 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004211841 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89590 # 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 -1.422125 -1.418816 0.286656 2 1 0 -1.350378 -2.505428 0.265577 3 6 0 -2.063625 -0.730515 -0.671378 4 6 0 -2.063576 0.730802 -0.671140 5 6 0 -1.422038 1.418747 0.287124 6 1 0 -1.350205 2.505360 0.266394 7 6 0 -0.779286 -0.771604 1.477175 8 1 0 0.263145 -1.148499 1.564764 9 1 0 -1.303810 -1.134217 2.386948 10 6 0 -0.779269 0.771100 1.477445 11 1 0 0.263162 1.147941 1.565216 12 1 0 -1.303836 1.133405 2.387317 13 1 0 -2.571397 -1.223187 -1.496731 14 1 0 -2.571306 1.223777 -1.496338 15 6 0 2.395094 0.000133 0.396124 16 1 0 3.450368 0.000168 0.090946 17 1 0 2.204922 0.000175 1.476019 18 8 0 1.746643 1.165897 -0.189818 19 8 0 1.746747 -1.165740 -0.189712 20 6 0 0.885158 -0.672432 -1.186887 21 1 0 0.397607 -1.450254 -1.732726 22 6 0 0.885085 0.672425 -1.186933 23 1 0 0.397433 1.450154 -1.732815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089182 0.000000 3 C 1.342799 2.130005 0.000000 4 C 2.439199 3.443730 1.461318 0.000000 5 C 2.837562 3.924888 2.439198 1.342798 0.000000 6 H 3.924887 5.010788 3.443729 2.130005 1.089183 7 C 1.499820 2.190950 2.503497 2.919227 2.574294 8 H 2.132315 2.476409 3.254059 3.734256 3.326102 9 H 2.122786 2.526382 3.177050 3.661618 3.307697 10 C 2.574291 3.539834 2.919222 2.503494 1.499820 11 H 3.326131 4.199961 3.734285 3.254074 2.132312 12 H 3.307658 4.212488 3.661570 3.177020 2.122782 13 H 2.130626 2.498151 1.087091 2.181182 3.388654 14 H 3.388655 4.301393 2.181183 1.087091 2.130626 15 C 4.073888 4.508153 4.642584 4.642485 4.073677 16 H 5.078681 5.418087 5.614192 5.614105 5.078502 17 H 4.072295 4.514795 4.833809 4.833651 4.071935 18 O 4.116899 4.824681 4.283272 3.865067 3.214334 19 O 3.214455 3.405030 3.865275 4.283364 4.116812 20 C 2.837600 3.235297 2.994069 3.306070 3.445126 21 H 2.718514 2.856932 2.775274 3.455632 3.952476 22 C 3.444992 4.147991 3.305893 2.994003 2.837720 23 H 3.952220 4.763932 3.455253 2.775101 2.718752 6 7 8 9 10 6 H 0.000000 7 C 3.539835 0.000000 8 H 4.199923 1.111928 0.000000 9 H 4.212532 1.110991 1.769615 0.000000 10 C 2.190952 1.542704 2.186119 2.175448 0.000000 11 H 2.476384 2.186115 2.296440 2.887713 1.111924 12 H 2.526406 2.175447 2.887752 2.267622 1.110992 13 H 4.301393 3.501387 4.172884 4.086277 4.004326 14 H 2.498153 4.004331 4.799183 4.716629 3.501385 15 C 4.507800 3.441066 2.688919 4.351095 3.440963 16 H 5.417773 4.517436 3.694586 5.400061 4.517360 17 H 4.514208 3.082391 2.257836 3.798399 3.082162 18 O 3.404814 3.593478 3.261250 4.608200 3.052189 19 O 4.824533 3.051998 2.297729 3.993253 3.593260 20 C 4.148161 3.142839 2.860966 4.216293 3.457278 21 H 4.764264 3.485557 3.313998 4.468380 4.077334 22 C 3.235480 3.457285 3.357739 4.563753 3.143043 23 H 2.857365 4.077366 4.200603 5.152247 3.485902 11 12 13 14 15 11 H 0.000000 12 H 1.769617 0.000000 13 H 4.799218 4.716574 0.000000 14 H 4.172897 4.086249 2.446964 0.000000 15 C 2.688749 4.351004 5.453939 5.453792 0.000000 16 H 3.694473 5.400000 6.346571 6.346436 1.098515 17 H 2.257377 3.798165 5.757350 5.757123 1.096512 18 O 2.298081 3.993507 5.105018 4.511655 1.456991 19 O 3.260968 4.607950 4.511980 5.105159 1.456990 20 C 3.357783 4.563735 3.513845 3.954557 2.288706 21 H 4.200608 5.152180 2.987011 4.002595 3.259691 22 C 2.861333 4.216532 3.954312 3.513739 2.288705 23 H 3.314569 4.468796 4.002054 2.986734 3.259692 16 17 18 19 20 16 H 0.000000 17 H 1.862676 0.000000 18 O 2.083370 2.084212 0.000000 19 O 2.083371 2.084213 2.331637 0.000000 20 C 2.943730 3.047170 2.261804 1.407141 0.000000 21 H 3.840424 3.958052 3.323358 2.069304 1.068014 22 C 2.943735 3.047163 1.407137 2.261805 1.344857 23 H 3.840440 3.958039 2.069302 3.323360 2.245281 21 22 23 21 H 0.000000 22 C 2.245282 0.000000 23 H 2.900408 1.068015 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803454 0.9724702 0.9262797 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8299829189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000296 0.000000 0.000200 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.508994700390E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004557660 -0.000169339 0.002341396 2 1 -0.000674851 0.000005121 0.000372797 3 6 -0.001043728 -0.000044355 0.000264735 4 6 -0.001043093 0.000044046 0.000264322 5 6 -0.004556616 0.000168666 0.002340718 6 1 -0.000674739 -0.000005206 0.000372698 7 6 -0.002057610 -0.000015543 0.000911375 8 1 -0.000159465 0.000034037 -0.000219083 9 1 0.000098089 -0.000008148 0.000186643 10 6 -0.002056443 0.000015453 0.000910803 11 1 -0.000159324 -0.000034063 -0.000219240 12 1 0.000098317 0.000008220 0.000186609 13 1 -0.000024903 0.000002810 -0.000018041 14 1 -0.000024811 -0.000002832 -0.000018101 15 6 0.001414385 0.000000172 0.000174947 16 1 0.000158566 0.000000082 0.000188354 17 1 -0.000055839 -0.000000060 -0.000025060 18 8 0.003317731 -0.000032170 -0.001434184 19 8 0.003319541 0.000032543 -0.001436181 20 6 0.004006401 0.000009121 -0.002372045 21 1 0.000334770 0.000001222 -0.000200721 22 6 0.004006428 -0.000008605 -0.002371969 23 1 0.000334856 -0.000001171 -0.000200771 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557660 RMS 0.001415908 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004265964 at pt 71 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15358 # 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 -1.436558 -1.419278 0.294073 2 1 0 -1.375451 -2.506651 0.279396 3 6 0 -2.067271 -0.730570 -0.670520 4 6 0 -2.067219 0.730856 -0.670284 5 6 0 -1.436467 1.419207 0.294538 6 1 0 -1.375274 2.506580 0.280209 7 6 0 -0.786116 -0.771590 1.480102 8 1 0 0.257785 -1.147497 1.556954 9 1 0 -1.301195 -1.134810 2.394770 10 6 0 -0.786097 0.771086 1.480370 11 1 0 0.257808 1.146938 1.557400 12 1 0 -1.301213 1.134001 2.395139 13 1 0 -2.572726 -1.223121 -1.497398 14 1 0 -2.572632 1.223711 -1.497007 15 6 0 2.399757 0.000134 0.396653 16 1 0 3.456955 0.000171 0.098253 17 1 0 2.202626 0.000173 1.475334 18 8 0 1.754910 1.165848 -0.193417 19 8 0 1.755018 -1.165690 -0.193316 20 6 0 0.897914 -0.672391 -1.194310 21 1 0 0.410247 -1.450159 -1.740125 22 6 0 0.897841 0.672386 -1.194356 23 1 0 0.410076 1.450061 -1.740215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089187 0.000000 3 C 1.342594 2.129652 0.000000 4 C 2.439425 3.444109 1.461426 0.000000 5 C 2.838485 3.926361 2.439424 1.342594 0.000000 6 H 3.926361 5.013231 3.444108 2.129653 1.089187 7 C 1.499747 2.190765 2.503641 2.919371 2.574511 8 H 2.130618 2.479297 3.246745 3.727525 3.324478 9 H 2.124188 2.522354 3.185324 3.669068 3.309423 10 C 2.574509 3.540231 2.919367 2.503639 1.499747 11 H 3.324505 4.201136 3.727553 3.246760 2.130615 12 H 3.309386 4.211440 3.669024 3.185296 2.124185 13 H 2.130428 2.497581 1.087115 2.181211 3.388808 14 H 3.388809 4.301680 2.181212 1.087115 2.130428 15 C 4.091768 4.533201 4.650497 4.650396 4.091554 16 H 5.098985 5.446937 5.625128 5.625038 5.098801 17 H 4.080917 4.529578 4.834325 4.834166 4.080556 18 O 4.135939 4.848708 4.293378 3.876248 3.238392 19 O 3.238520 3.438237 3.876461 4.293471 4.135853 20 C 2.867557 3.271774 3.011654 3.322006 3.469984 21 H 2.747654 2.895403 2.792840 3.469758 3.972841 22 C 3.469855 4.176850 3.321833 3.011586 2.867672 23 H 3.972593 4.787745 3.469386 2.792669 2.747889 6 7 8 9 10 6 H 0.000000 7 C 3.540232 0.000000 8 H 4.201099 1.112179 0.000000 9 H 4.211482 1.110789 1.769891 0.000000 10 C 2.190766 1.542675 2.185524 2.175751 0.000000 11 H 2.479274 2.185521 2.294435 2.887569 1.112176 12 H 2.522377 2.175751 2.887605 2.268812 1.110790 13 H 4.301680 3.501623 4.164923 4.095554 4.004499 14 H 2.497582 4.004503 4.791719 4.724945 3.501622 15 C 4.532845 3.452420 2.692842 4.356330 3.452314 16 H 5.446616 4.528662 3.698600 5.403903 4.528581 17 H 4.528992 3.086782 2.259694 3.796091 3.086551 18 O 3.438014 3.607097 3.264468 4.618606 3.068243 19 O 4.848559 3.068063 2.303364 4.004945 3.606882 20 C 4.177014 3.162006 2.864428 4.234550 3.474685 21 H 4.788070 3.501657 3.314450 4.486182 4.091058 22 C 3.271951 3.474695 3.360261 4.580780 3.162206 23 H 2.895828 4.091095 4.200218 5.167989 3.502000 11 12 13 14 15 11 H 0.000000 12 H 1.769892 0.000000 13 H 4.791753 4.724894 0.000000 14 H 4.164936 4.095529 2.446832 0.000000 15 C 2.692664 4.356234 5.459796 5.459647 0.000000 16 H 3.698477 5.403834 6.356069 6.355929 1.098504 17 H 2.259231 3.795852 5.756525 5.756297 1.096546 18 O 2.303700 4.005187 5.112336 4.519991 1.457017 19 O 3.264184 4.618358 4.520321 5.112476 1.457017 20 C 3.360299 4.580760 3.527110 3.966298 2.288883 21 H 4.200217 5.167919 3.001431 4.013260 3.259957 22 C 2.864787 4.234785 3.966058 3.527001 2.288883 23 H 3.315017 4.486598 4.012726 3.001155 3.259958 16 17 18 19 20 16 H 0.000000 17 H 1.862711 0.000000 18 O 2.083466 2.084222 0.000000 19 O 2.083467 2.084223 2.331539 0.000000 20 C 2.944784 3.046575 2.261715 1.407111 0.000000 21 H 3.842593 3.956673 3.323239 2.069288 1.068014 22 C 2.944788 3.046569 1.407108 2.261716 1.344777 23 H 3.842606 3.956662 2.069286 3.323240 2.245173 21 22 23 21 H 0.000000 22 C 2.245174 0.000000 23 H 2.900220 1.068015 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764034 0.9643234 0.9198140 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3070703103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000326 0.000000 0.000208 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517636459410E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003989891 -0.000113634 0.002001962 2 1 -0.000577082 0.000012377 0.000313035 3 6 -0.001066632 -0.000036593 0.000300712 4 6 -0.001066113 0.000036296 0.000300358 5 6 -0.003989014 0.000113075 0.002001361 6 1 -0.000576983 -0.000012445 0.000312944 7 6 -0.001957655 -0.000014077 0.000837827 8 1 -0.000156991 0.000029781 -0.000173368 9 1 0.000058611 -0.000007139 0.000156487 10 6 -0.001956737 0.000013996 0.000837352 11 1 -0.000156881 -0.000029800 -0.000173490 12 1 0.000058786 0.000007194 0.000156453 13 1 -0.000036272 0.000002185 -0.000008310 14 1 -0.000036196 -0.000002206 -0.000008360 15 6 0.001336978 0.000000132 0.000136125 16 1 0.000146860 0.000000069 0.000177933 17 1 -0.000054182 -0.000000054 -0.000029705 18 8 0.003178367 -0.000018102 -0.001391763 19 8 0.003179850 0.000018424 -0.001393419 20 6 0.003531077 0.000006492 -0.002003205 21 1 0.000299496 0.000001156 -0.000173911 22 6 0.003531052 -0.000006018 -0.002003082 23 1 0.000299551 -0.000001110 -0.000173936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989891 RMS 0.001271669 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004232621 at pt 71 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41127 # 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 -1.450716 -1.419622 0.301171 2 1 0 -1.399437 -2.507565 0.292366 3 6 0 -2.071443 -0.730613 -0.669424 4 6 0 -2.071390 0.730898 -0.669189 5 6 0 -1.450622 1.419549 0.301634 6 1 0 -1.399256 2.507490 0.293177 7 6 0 -0.793389 -0.771578 1.483115 8 1 0 0.251788 -1.146512 1.550083 9 1 0 -1.299811 -1.135382 2.402146 10 6 0 -0.793367 0.771074 1.483381 11 1 0 0.251816 1.145953 1.550524 12 1 0 -1.299823 1.134575 2.402514 13 1 0 -2.574714 -1.223067 -1.497719 14 1 0 -2.574617 1.223656 -1.497330 15 6 0 2.404709 0.000134 0.397105 16 1 0 3.463901 0.000174 0.105931 17 1 0 2.200173 0.000171 1.474449 18 8 0 1.763772 1.165828 -0.197311 19 8 0 1.763884 -1.165669 -0.197214 20 6 0 0.910539 -0.672357 -1.201338 21 1 0 0.422904 -1.450063 -1.747278 22 6 0 0.910465 0.672354 -1.201383 23 1 0 0.422735 1.449967 -1.747369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089186 0.000000 3 C 1.342420 2.129364 0.000000 4 C 2.439585 3.444380 1.461511 0.000000 5 C 2.839172 3.927458 2.439584 1.342420 0.000000 6 H 3.927458 5.015055 3.444379 2.129364 1.089186 7 C 1.499677 2.190622 2.503702 2.919440 2.574663 8 H 2.129058 2.482108 3.239843 3.721155 3.322874 9 H 2.125478 2.518726 3.192772 3.675790 3.310977 10 C 2.574661 3.540524 2.919437 2.503700 1.499677 11 H 3.322901 4.202117 3.721182 3.239858 2.129055 12 H 3.310942 4.210443 3.675748 3.192746 2.125475 13 H 2.130261 2.497122 1.087137 2.181233 3.388905 14 H 3.388906 4.301868 2.181233 1.087137 2.130261 15 C 4.109648 4.557527 4.659121 4.659019 4.109432 16 H 5.119316 5.474995 5.636955 5.636862 5.119127 17 H 4.089179 4.543484 4.834971 4.834811 4.088819 18 O 4.155234 4.872319 4.304446 3.888483 3.262768 19 O 3.262902 3.470875 3.888700 4.304539 4.155148 20 C 2.896802 3.306830 3.029611 3.338294 3.494293 21 H 2.776242 2.932471 2.810897 3.484303 3.992845 22 C 3.494168 4.204619 3.338124 3.029541 2.896912 23 H 3.992603 4.810706 3.483937 2.810728 2.776474 6 7 8 9 10 6 H 0.000000 7 C 3.540525 0.000000 8 H 4.202082 1.112410 0.000000 9 H 4.210482 1.110601 1.770197 0.000000 10 C 2.190623 1.542652 2.184933 2.176049 0.000000 11 H 2.482085 2.184931 2.292465 2.887438 1.112407 12 H 2.518747 2.176049 2.887472 2.269958 1.110602 13 H 4.301868 3.501762 4.157412 4.103902 4.004592 14 H 2.497122 4.004595 4.784662 4.732452 3.501760 15 C 4.557168 3.464504 2.698004 4.362689 3.464395 16 H 5.474668 4.540568 3.703800 5.408793 4.540482 17 H 4.542901 3.091454 2.262036 3.794732 3.091222 18 O 3.470646 3.621664 3.269005 4.630150 3.085371 19 O 4.872170 3.085200 2.310811 4.017937 3.621451 20 C 4.204778 3.181117 2.868639 4.252662 3.492063 21 H 4.811023 3.517833 3.315721 4.503830 4.104865 22 C 3.307000 3.492075 3.363435 4.597679 3.181313 23 H 2.932888 4.104905 4.200490 5.183596 3.518174 11 12 13 14 15 11 H 0.000000 12 H 1.770197 0.000000 13 H 4.784696 4.732403 0.000000 14 H 4.157424 4.103879 2.446723 0.000000 15 C 2.697818 4.362588 5.466373 5.466222 0.000000 16 H 3.703667 5.408717 6.366544 6.366400 1.098485 17 H 2.261570 3.794489 5.755836 5.755607 1.096588 18 O 2.311133 4.018169 5.120580 4.529350 1.457042 19 O 3.268721 4.629904 4.529685 5.120719 1.457041 20 C 3.363467 4.597657 3.540919 3.978541 2.289063 21 H 4.200484 5.183523 3.016541 4.024472 3.260215 22 C 2.868991 4.252893 3.978305 3.540808 2.289063 23 H 3.316284 4.504243 4.023945 3.016265 3.260216 16 17 18 19 20 16 H 0.000000 17 H 1.862753 0.000000 18 O 2.083540 2.084223 0.000000 19 O 2.083541 2.084224 2.331497 0.000000 20 C 2.946338 3.045536 2.261637 1.407061 0.000000 21 H 3.845157 3.954919 3.323132 2.069252 1.068018 22 C 2.946342 3.045531 1.407058 2.261638 1.344711 23 H 3.845167 3.954910 2.069250 3.323133 2.245076 21 22 23 21 H 0.000000 22 C 2.245076 0.000000 23 H 2.900030 1.068019 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727655 0.9560519 0.9131547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7779560195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000355 0.000000 0.000216 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.525326352448E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003474229 -0.000074352 0.001696220 2 1 -0.000488507 0.000015803 0.000259350 3 6 -0.001087589 -0.000029676 0.000328583 4 6 -0.001087166 0.000029394 0.000328282 5 6 -0.003473490 0.000073889 0.001695687 6 1 -0.000488419 -0.000015857 0.000259266 7 6 -0.001847096 -0.000012479 0.000762220 8 1 -0.000151640 0.000025717 -0.000133558 9 1 0.000025451 -0.000006173 0.000130541 10 6 -0.001846399 0.000012410 0.000761840 11 1 -0.000151558 -0.000025729 -0.000133648 12 1 0.000025579 0.000006215 0.000130510 13 1 -0.000046988 0.000001750 0.000000097 14 1 -0.000046926 -0.000001772 0.000000054 15 6 0.001264425 0.000000098 0.000101002 16 1 0.000135122 0.000000055 0.000165546 17 1 -0.000049793 -0.000000046 -0.000033531 18 8 0.003020957 -0.000008000 -0.001326751 19 8 0.003022153 0.000008279 -0.001328115 20 6 0.003106996 0.000004575 -0.001683097 21 1 0.000266074 0.000001034 -0.000148775 22 6 0.003106935 -0.000004145 -0.001682944 23 1 0.000266108 -0.000000990 -0.000148781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474229 RMS 0.001140801 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004111156 at pt 71 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.66895 # 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 -1.464551 -1.419872 0.307909 2 1 0 -1.422186 -2.508222 0.304390 3 6 0 -2.076207 -0.730647 -0.668073 4 6 0 -2.076153 0.730931 -0.667839 5 6 0 -1.464455 1.419797 0.308370 6 1 0 -1.422000 2.508144 0.305197 7 6 0 -0.801076 -0.771569 1.486186 8 1 0 0.245200 -1.145551 1.544193 9 1 0 -1.299687 -1.135923 2.409054 10 6 0 -0.801050 0.771065 1.486450 11 1 0 0.245232 1.144991 1.544631 12 1 0 -1.299694 1.135117 2.409421 13 1 0 -2.577465 -1.223020 -1.497662 14 1 0 -2.577365 1.223608 -1.497276 15 6 0 2.409979 0.000135 0.397468 16 1 0 3.471199 0.000177 0.113880 17 1 0 2.197685 0.000168 1.473359 18 8 0 1.773207 1.165831 -0.201456 19 8 0 1.773323 -1.165672 -0.201363 20 6 0 0.923031 -0.672329 -1.207963 21 1 0 0.435512 -1.449968 -1.754113 22 6 0 0.922957 0.672327 -1.208007 23 1 0 0.435345 1.449875 -1.754204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089179 0.000000 3 C 1.342273 2.129132 0.000000 4 C 2.439692 3.444563 1.461578 0.000000 5 C 2.839670 3.928248 2.439691 1.342273 0.000000 6 H 3.928248 5.016366 3.444563 2.129132 1.089179 7 C 1.499611 2.190520 2.503691 2.919444 2.574764 8 H 2.127651 2.484785 3.233450 3.715232 3.321324 9 H 2.126644 2.515515 3.199366 3.681754 3.312360 10 C 2.574762 3.540734 2.919441 2.503689 1.499611 11 H 3.321350 4.202909 3.715260 3.233465 2.127649 12 H 3.312326 4.209522 3.681714 3.199341 2.126642 13 H 2.130121 2.496760 1.087156 2.181248 3.388956 14 H 3.388957 4.301975 2.181249 1.087156 2.130121 15 C 4.127520 4.581048 4.668542 4.668439 4.127301 16 H 5.139632 5.502143 5.649715 5.649620 5.139439 17 H 4.097165 4.556530 4.835905 4.835745 4.096805 18 O 4.174733 4.895414 4.316521 3.901823 3.287381 19 O 3.287522 3.502785 3.902044 4.316615 4.174647 20 C 2.925275 3.340322 3.048001 3.354992 3.518003 21 H 2.804119 2.967891 2.829424 3.499253 4.012389 22 C 3.517882 4.231185 3.354825 3.047929 2.925379 23 H 4.012152 4.832677 3.498893 2.829256 2.804346 6 7 8 9 10 6 H 0.000000 7 C 3.540735 0.000000 8 H 4.202875 1.112618 0.000000 9 H 4.209560 1.110429 1.770524 0.000000 10 C 2.190521 1.542634 2.184351 2.176336 0.000000 11 H 2.484763 2.184349 2.290543 2.887312 1.112615 12 H 2.515536 2.176336 2.887346 2.271040 1.110430 13 H 4.301975 3.501816 4.150460 4.111293 4.004616 14 H 2.496760 4.004619 4.778108 4.739119 3.501815 15 C 4.580686 3.477313 2.704411 4.370209 3.477200 16 H 5.501809 4.553147 3.710197 5.414786 4.553058 17 H 4.555948 3.096499 2.264925 3.794448 3.096266 18 O 3.502549 3.637112 3.274841 4.642792 3.103493 19 O 4.895265 3.103331 2.320028 4.032189 3.636902 20 C 4.231339 3.200129 2.873631 4.270621 3.509374 21 H 4.832987 3.533965 3.317787 4.521228 4.118656 22 C 3.340484 3.509387 3.367290 4.614439 3.200320 23 H 2.968299 4.118699 4.201407 5.198981 3.534303 11 12 13 14 15 11 H 0.000000 12 H 1.770524 0.000000 13 H 4.778142 4.739073 0.000000 14 H 4.150473 4.111271 2.446627 0.000000 15 C 2.704220 4.370104 5.473776 5.473622 0.000000 16 H 3.710056 5.414704 6.378058 6.377910 1.098459 17 H 2.264458 3.794203 5.755451 5.755221 1.096636 18 O 2.320336 4.032411 5.129826 4.539820 1.457064 19 O 3.274556 4.642548 4.540158 5.129964 1.457064 20 C 3.367319 4.614416 3.555370 3.991371 2.289243 21 H 4.201397 5.198906 3.032376 4.036261 3.260463 22 C 2.873976 4.270847 3.991139 3.555255 2.289242 23 H 3.318345 4.521638 4.035741 3.032099 3.260464 16 17 18 19 20 16 H 0.000000 17 H 1.862800 0.000000 18 O 2.083594 2.084216 0.000000 19 O 2.083595 2.084217 2.331503 0.000000 20 C 2.948338 3.044090 2.261568 1.406992 0.000000 21 H 3.848080 3.952812 3.323038 2.069201 1.068025 22 C 2.948341 3.044085 1.406989 2.261569 1.344657 23 H 3.848088 3.952804 2.069200 3.323039 2.244988 21 22 23 21 H 0.000000 22 C 2.244988 0.000000 23 H 2.899844 1.068025 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694405 0.9476707 0.9063072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2430971533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000384 0.000000 0.000223 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.532160600104E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-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 -0.003010080 -0.000047468 0.001423776 2 1 -0.000409481 0.000016367 0.000211929 3 6 -0.001103982 -0.000023380 0.000347496 4 6 -0.001103633 0.000023116 0.000347232 5 6 -0.003009464 0.000047086 0.001423305 6 1 -0.000409404 -0.000016407 0.000211855 7 6 -0.001727173 -0.000010742 0.000685241 8 1 -0.000143977 0.000021850 -0.000099744 9 1 -0.000001382 -0.000005270 0.000108338 10 6 -0.001726672 0.000010683 0.000684946 11 1 -0.000143916 -0.000021855 -0.000099803 12 1 -0.000001297 0.000005299 0.000108311 13 1 -0.000056801 0.000001424 0.000007174 14 1 -0.000056750 -0.000001447 0.000007137 15 6 0.001196702 0.000000071 0.000068959 16 1 0.000123652 0.000000044 0.000151447 17 1 -0.000043065 -0.000000041 -0.000036436 18 8 0.002848403 -0.000001328 -0.001243496 19 8 0.002849346 0.000001570 -0.001244608 20 6 0.002729577 0.000003162 -0.001405936 21 1 0.000234947 0.000000882 -0.000125685 22 6 0.002729489 -0.000002775 -0.001405762 23 1 0.000234963 -0.000000841 -0.000125676 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010080 RMS 0.001022053 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003914148 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.92663 # 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 -1.478024 -1.420049 0.314247 2 1 0 -1.443581 -2.508673 0.315393 3 6 0 -2.081623 -0.730673 -0.666462 4 6 0 -2.081566 0.730956 -0.666229 5 6 0 -1.477925 1.419973 0.314706 6 1 0 -1.443391 2.508593 0.316196 7 6 0 -0.809132 -0.771564 1.489279 8 1 0 0.238082 -1.144622 1.539294 9 1 0 -1.300811 -1.136423 2.415477 10 6 0 -0.809104 0.771059 1.489542 11 1 0 0.238117 1.144063 1.539730 12 1 0 -1.300814 1.135619 2.415843 13 1 0 -2.581080 -1.222977 -1.497201 14 1 0 -2.580977 1.223564 -1.496816 15 6 0 2.415597 0.000135 0.397727 16 1 0 3.478846 0.000179 0.121971 17 1 0 2.195310 0.000166 1.472063 18 8 0 1.783183 1.165854 -0.205799 19 8 0 1.783302 -1.165694 -0.205710 20 6 0 0.935384 -0.672306 -1.214174 21 1 0 0.448014 -1.449879 -1.760568 22 6 0 0.935310 0.672306 -1.214218 23 1 0 0.447847 1.449788 -1.760659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089169 0.000000 3 C 1.342148 2.128948 0.000000 4 C 2.439759 3.444678 1.461630 0.000000 5 C 2.840022 3.928796 2.439758 1.342148 0.000000 6 H 3.928796 5.017266 3.444678 2.128948 1.089169 7 C 1.499550 2.190453 2.503622 2.919396 2.574828 8 H 2.126409 2.487279 3.227652 3.709838 3.319856 9 H 2.127678 2.512729 3.205097 3.686949 3.313573 10 C 2.574826 3.540880 2.919393 2.503621 1.499550 11 H 3.319882 4.203521 3.709866 3.227668 2.126407 12 H 3.313540 4.208697 3.686911 3.205073 2.127675 13 H 2.130003 2.496480 1.087174 2.181257 3.388973 14 H 3.388974 4.302018 2.181258 1.087174 2.130003 15 C 4.145380 4.603711 4.678842 4.678738 4.145159 16 H 5.159901 5.528294 5.663443 5.663345 5.159703 17 H 4.104989 4.568773 4.837310 4.837150 4.104629 18 O 4.194379 4.917906 4.329636 3.916302 3.312149 19 O 3.312295 3.533824 3.916526 4.329730 4.194294 20 C 2.952919 3.372135 3.066876 3.372148 3.541069 21 H 2.831143 3.001465 2.848401 3.514598 4.031383 22 C 3.540952 4.256461 3.371983 3.066802 2.953019 23 H 4.031151 4.853545 3.514242 2.848232 2.831365 6 7 8 9 10 6 H 0.000000 7 C 3.540881 0.000000 8 H 4.203487 1.112803 0.000000 9 H 4.208735 1.110276 1.770862 0.000000 10 C 2.190454 1.542623 2.183783 2.176606 0.000000 11 H 2.487257 2.183781 2.288685 2.887186 1.112799 12 H 2.512749 2.176606 2.887219 2.272041 1.110277 13 H 4.302018 3.501804 4.144166 4.117721 4.004586 14 H 2.496480 4.004589 4.772144 4.744934 3.501804 15 C 4.603347 3.490828 2.712051 4.378900 3.490714 16 H 5.527955 4.566384 3.717785 5.421914 4.566292 17 H 4.568193 3.102021 2.268437 3.795356 3.101788 18 O 3.533583 3.653351 3.281919 4.656457 3.122499 19 O 4.917756 3.122345 2.330920 4.047620 3.653144 20 C 4.256610 3.218982 2.879393 4.288396 3.526560 21 H 4.853850 3.549934 3.320594 4.538281 4.132327 22 C 3.372290 3.526575 3.371822 4.631028 3.219170 23 H 3.001862 4.132371 4.202934 5.214058 3.550269 11 12 13 14 15 11 H 0.000000 12 H 1.770862 0.000000 13 H 4.772179 4.744888 0.000000 14 H 4.144179 4.117700 2.446541 0.000000 15 C 2.711856 4.378793 5.482111 5.481955 0.000000 16 H 3.717638 5.421828 6.390659 6.390508 1.098425 17 H 2.267969 3.795110 5.755563 5.755334 1.096688 18 O 2.331218 4.047834 5.140138 4.551477 1.457084 19 O 3.281636 4.656216 4.551819 5.140276 1.457084 20 C 3.371849 4.631004 3.570555 4.004873 2.289418 21 H 4.202922 5.213982 3.048976 4.048660 3.260700 22 C 2.879733 4.288619 4.004644 3.570437 2.289417 23 H 3.321147 4.538687 4.048145 3.048699 3.260700 16 17 18 19 20 16 H 0.000000 17 H 1.862850 0.000000 18 O 2.083628 2.084203 0.000000 19 O 2.083628 2.084204 2.331549 0.000000 20 C 2.950715 3.042286 2.261508 1.406910 0.000000 21 H 3.851307 3.950390 3.322957 2.069139 1.068033 22 C 2.950717 3.042282 1.406907 2.261509 1.344612 23 H 3.851313 3.950383 2.069137 3.322958 2.244910 21 22 23 21 H 0.000000 22 C 2.244911 0.000000 23 H 2.899666 1.068034 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664386 0.9391983 0.8992816 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7032610212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000410 0.000000 0.000229 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.538228092429E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-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 -0.002596590 -0.000029746 0.001183893 2 1 -0.000340140 0.000014996 0.000170800 3 6 -0.001113342 -0.000017684 0.000357282 4 6 -0.001113052 0.000017432 0.000357051 5 6 -0.002596075 0.000029437 0.001183474 6 1 -0.000340073 -0.000015027 0.000170734 7 6 -0.001599738 -0.000008932 0.000607577 8 1 -0.000134589 0.000018234 -0.000071878 9 1 -0.000022045 -0.000004428 0.000089405 10 6 -0.001599406 0.000008884 0.000607363 11 1 -0.000134548 -0.000018231 -0.000071911 12 1 -0.000021997 0.000004446 0.000089383 13 1 -0.000065447 0.000001152 0.000012940 14 1 -0.000065404 -0.000001174 0.000012908 15 6 0.001133737 0.000000044 0.000039544 16 1 0.000112752 0.000000035 0.000135970 17 1 -0.000034470 -0.000000036 -0.000038313 18 8 0.002664218 0.000002569 -0.001146511 19 8 0.002664946 -0.000002359 -0.001147416 20 6 0.002394324 0.000002115 -0.001166421 21 1 0.000206354 0.000000718 -0.000104826 22 6 0.002394227 -0.000001765 -0.001166241 23 1 0.000206358 -0.000000681 -0.000104808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664946 RMS 0.000914326 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003667343 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.18430 # 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 -1.491106 -1.420172 0.320156 2 1 0 -1.463553 -2.508968 0.325327 3 6 0 -2.087738 -0.730694 -0.664591 4 6 0 -2.087681 0.730976 -0.664360 5 6 0 -1.491005 1.420094 0.320612 6 1 0 -1.463359 2.508886 0.326127 7 6 0 -0.817500 -0.771561 1.492351 8 1 0 0.230507 -1.143735 1.535353 9 1 0 -1.303125 -1.136875 2.421401 10 6 0 -0.817472 0.771056 1.492614 11 1 0 0.230545 1.143176 1.535788 12 1 0 -1.303126 1.136071 2.421766 13 1 0 -2.585651 -1.222938 -1.496314 14 1 0 -2.585545 1.223524 -1.495931 15 6 0 2.421600 0.000135 0.397863 16 1 0 3.486837 0.000181 0.130052 17 1 0 2.193225 0.000164 1.470564 18 8 0 1.793656 1.165892 -0.210283 19 8 0 1.793777 -1.165731 -0.210197 20 6 0 0.947593 -0.672287 -1.219960 21 1 0 0.460359 -1.449795 -1.766587 22 6 0 0.947518 0.672289 -1.220003 23 1 0 0.460192 1.449706 -1.766676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089157 0.000000 3 C 1.342042 2.128804 0.000000 4 C 2.439797 3.444743 1.461670 0.000000 5 C 2.840266 3.929161 2.439796 1.342042 0.000000 6 H 3.929161 5.017854 3.444742 2.128804 1.089157 7 C 1.499494 2.190414 2.503513 2.919311 2.574865 8 H 2.125341 2.489550 3.222518 3.705033 3.318496 9 H 2.128573 2.510359 3.209976 3.691383 3.314619 10 C 2.574863 3.540979 2.919309 2.503512 1.499494 11 H 3.318523 4.203967 3.705063 3.222534 2.125339 12 H 3.314586 4.207981 3.691345 3.209953 2.128571 13 H 2.129904 2.496268 1.087191 2.181262 3.388966 14 H 3.388967 4.302016 2.181262 1.087191 2.129904 15 C 4.163241 4.625502 4.690102 4.689995 4.163019 16 H 5.180102 5.553406 5.678162 5.678062 5.179900 17 H 4.112796 4.580320 4.839389 4.839229 4.112437 18 O 4.214114 4.939725 4.343806 3.931935 3.336984 19 O 3.337135 3.563884 3.932161 4.343900 4.214029 20 C 2.979688 3.402195 3.086273 3.389797 3.563451 21 H 2.857200 3.033050 2.867804 3.530322 4.049751 22 C 3.563337 4.280386 3.389635 3.086198 2.979782 23 H 4.049523 4.873230 3.529969 2.867635 2.857415 6 7 8 9 10 6 H 0.000000 7 C 3.540981 0.000000 8 H 4.203933 1.112961 0.000000 9 H 4.208018 1.110144 1.771202 0.000000 10 C 2.190414 1.542617 2.183234 2.176856 0.000000 11 H 2.489529 2.183232 2.286911 2.887055 1.112958 12 H 2.510378 2.176856 2.887088 2.272946 1.110144 13 H 4.302016 3.501745 4.138602 4.123199 4.004517 14 H 2.496268 4.004519 4.766839 4.749902 3.501744 15 C 4.625136 3.505023 2.720884 4.388744 3.504908 16 H 5.553060 4.580258 3.726540 5.430185 4.580163 17 H 4.579741 3.108135 2.272656 3.797553 3.107902 18 O 3.563638 3.670262 3.290145 4.671032 3.142251 19 O 4.939573 3.142103 2.343340 4.064104 3.670058 20 C 4.280530 3.237598 2.885867 4.305936 3.543551 21 H 4.873530 3.565614 3.324050 4.554892 4.145771 22 C 3.402343 3.543566 3.376986 4.647396 3.237782 23 H 3.033436 4.145815 4.205008 5.228736 3.565945 11 12 13 14 15 11 H 0.000000 12 H 1.771201 0.000000 13 H 4.766875 4.749857 0.000000 14 H 4.138616 4.123178 2.446462 0.000000 15 C 2.720687 4.388635 5.491482 5.491324 0.000000 16 H 3.726388 5.430096 6.404388 6.404234 1.098386 17 H 2.272189 3.797307 5.756388 5.756157 1.096742 18 O 2.343629 4.064311 5.151574 4.564386 1.457101 19 O 3.289865 4.670795 4.564729 5.151709 1.457101 20 C 3.377012 4.647372 3.586558 4.019120 2.289585 21 H 4.204996 5.228660 3.066380 4.061702 3.260921 22 C 2.886203 4.306155 4.018895 3.586438 2.289585 23 H 3.324600 4.555294 4.061192 3.066101 3.260921 16 17 18 19 20 16 H 0.000000 17 H 1.862903 0.000000 18 O 2.083643 2.084184 0.000000 19 O 2.083644 2.084185 2.331623 0.000000 20 C 2.953389 3.040183 2.261454 1.406817 0.000000 21 H 3.854768 3.947702 3.322887 2.069068 1.068042 22 C 2.953390 3.040179 1.406814 2.261455 1.344576 23 H 3.854773 3.947696 2.069067 3.322888 2.244842 21 22 23 21 H 0.000000 22 C 2.244842 0.000000 23 H 2.899501 1.068043 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637724 0.9306567 0.8920924 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1595222757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000433 0.000000 0.000233 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543610369214E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002232480 -0.000018581 0.000975341 2 1 -0.000280370 0.000012535 0.000135788 3 6 -0.001113655 -0.000012640 0.000358434 4 6 -0.001113404 0.000012406 0.000358227 5 6 -0.002232055 0.000018327 0.000974971 6 1 -0.000280311 -0.000012557 0.000135728 7 6 -0.001467074 -0.000007165 0.000530055 8 1 -0.000124064 0.000014922 -0.000049787 9 1 -0.000036859 -0.000003650 0.000073290 10 6 -0.001466886 0.000007130 0.000529915 11 1 -0.000124037 -0.000014912 -0.000049799 12 1 -0.000036844 0.000003660 0.000073272 13 1 -0.000072668 0.000000916 0.000017438 14 1 -0.000072627 -0.000000938 0.000017407 15 6 0.001075380 0.000000024 0.000012494 16 1 0.000102716 0.000000026 0.000119514 17 1 -0.000024521 -0.000000031 -0.000039073 18 8 0.002472326 0.000004380 -0.001040331 19 8 0.002472880 -0.000004196 -0.001041068 20 6 0.002096935 0.000001327 -0.000959765 21 1 0.000180383 0.000000560 -0.000086237 22 6 0.002096857 -0.000001015 -0.000959599 23 1 0.000180379 -0.000000525 -0.000086214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472880 RMS 0.000816672 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003407614 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.44198 # 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 -1.503786 -1.420256 0.325613 2 1 0 -1.482084 -2.509150 0.334180 3 6 0 -2.094591 -0.730709 -0.662471 4 6 0 -2.094532 0.730990 -0.662241 5 6 0 -1.503682 1.420177 0.326068 6 1 0 -1.481886 2.509066 0.334975 7 6 0 -0.826113 -0.771560 1.495351 8 1 0 0.222564 -1.142898 1.532289 9 1 0 -1.306525 -1.137274 2.426817 10 6 0 -0.826083 0.771055 1.495613 11 1 0 0.222602 1.142340 1.532724 12 1 0 -1.306526 1.136471 2.427181 13 1 0 -2.591254 -1.222903 -1.494991 14 1 0 -2.591146 1.223487 -1.494611 15 6 0 2.428025 0.000135 0.397857 16 1 0 3.495172 0.000183 0.137946 17 1 0 2.191624 0.000162 1.468873 18 8 0 1.804573 1.165939 -0.214840 19 8 0 1.804696 -1.165777 -0.214758 20 6 0 0.959647 -0.672272 -1.225304 21 1 0 0.472503 -1.449717 -1.772118 22 6 0 0.959572 0.672276 -1.225345 23 1 0 0.472335 1.449631 -1.772206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089144 0.000000 3 C 1.341952 2.128692 0.000000 4 C 2.439815 3.444772 1.461699 0.000000 5 C 2.840433 3.929394 2.439814 1.341952 0.000000 6 H 3.929394 5.018216 3.444772 2.128692 1.089144 7 C 1.499445 2.190396 2.503378 2.919203 2.574885 8 H 2.124448 2.491572 3.218086 3.700858 3.317265 9 H 2.129331 2.508385 3.214039 3.695084 3.315505 10 C 2.574884 3.541046 2.919201 2.503377 1.499445 11 H 3.317293 4.204265 3.700889 3.218104 2.124446 12 H 3.315472 4.207377 3.695045 3.214016 2.129328 13 H 2.129821 2.496108 1.087207 2.181262 3.388944 14 H 3.388945 4.301985 2.181263 1.087207 2.129820 15 C 4.181133 4.646453 4.702391 4.702284 4.180908 16 H 5.200236 5.577485 5.693885 5.693783 5.200030 17 H 4.120763 4.591329 4.842358 4.842198 4.120404 18 O 4.233879 4.960828 4.359028 3.948717 3.361810 19 O 3.361966 3.592896 3.948945 4.359122 4.233794 20 C 3.005549 3.430475 3.106213 3.407960 3.585120 21 H 2.882197 3.062564 2.887604 3.546403 4.067430 22 C 3.585009 4.302937 3.407800 3.106136 3.005638 23 H 4.067205 4.891683 3.546055 2.887434 2.882406 6 7 8 9 10 6 H 0.000000 7 C 3.541048 0.000000 8 H 4.204230 1.113094 0.000000 9 H 4.207416 1.110032 1.771532 0.000000 10 C 2.190397 1.542615 2.182710 2.177082 0.000000 11 H 2.491550 2.182708 2.285238 2.886914 1.113091 12 H 2.508405 2.177082 2.886948 2.273744 1.110033 13 H 4.301984 3.501654 4.133812 4.127765 4.004424 14 H 2.496108 4.004426 4.762233 4.754055 3.501654 15 C 4.646084 3.519861 2.730847 4.399687 3.519746 16 H 5.577134 4.594741 3.736415 5.439581 4.594644 17 H 4.590751 3.114963 2.277676 3.801114 3.114731 18 O 3.592645 3.687704 3.299385 4.686371 3.162584 19 O 4.960675 3.162441 2.357083 4.081474 3.687504 20 C 4.303076 3.255880 2.892939 4.323164 3.560254 21 H 4.891978 3.580874 3.328020 4.570954 4.158873 22 C 3.430614 3.560270 3.382689 4.663470 3.256061 23 H 3.062939 4.158917 4.207527 5.242921 3.581200 11 12 13 14 15 11 H 0.000000 12 H 1.771531 0.000000 13 H 4.762271 4.754010 0.000000 14 H 4.133827 4.127744 2.446390 0.000000 15 C 2.730649 4.399578 5.501987 5.501827 0.000000 16 H 3.736260 5.439490 6.419269 6.419111 1.098342 17 H 2.277212 3.800869 5.758151 5.757920 1.096796 18 O 2.357365 4.081676 5.164170 4.578588 1.457116 19 O 3.299108 4.686138 4.578934 5.164304 1.457116 20 C 3.382716 4.663447 3.603446 4.034174 2.289742 21 H 4.207516 5.242845 3.084615 4.075411 3.261125 22 C 2.893273 4.323381 4.033953 3.603322 2.289741 23 H 3.328567 4.571353 4.074907 3.084334 3.261125 16 17 18 19 20 16 H 0.000000 17 H 1.862956 0.000000 18 O 2.083644 2.084162 0.000000 19 O 2.083644 2.084164 2.331716 0.000000 20 C 2.956271 3.037848 2.261406 1.406719 0.000000 21 H 3.858379 3.944813 3.322827 2.068993 1.068053 22 C 2.956272 3.037845 1.406716 2.261406 1.344548 23 H 3.858384 3.944807 2.068992 3.322829 2.244783 21 22 23 21 H 0.000000 22 C 2.244783 0.000000 23 H 2.899349 1.068053 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614566 0.9220704 0.8847571 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6132321442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.548381691847E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001915774 -0.000011902 0.000796399 2 1 -0.000229817 0.000009683 0.000106563 3 6 -0.001103625 -0.000008383 0.000351906 4 6 -0.001103400 0.000008164 0.000351714 5 6 -0.001915422 0.000011696 0.000796070 6 1 -0.000229766 -0.000009700 0.000106508 7 6 -0.001331741 -0.000005566 0.000453580 8 1 -0.000112930 0.000011975 -0.000033130 9 1 -0.000046322 -0.000002938 0.000059582 10 6 -0.001331671 0.000005544 0.000453500 11 1 -0.000112916 -0.000011958 -0.000033121 12 1 -0.000046334 0.000002940 0.000059568 13 1 -0.000078268 0.000000709 0.000020743 14 1 -0.000078230 -0.000000732 0.000020713 15 6 0.001021388 0.000000009 -0.000012311 16 1 0.000093779 0.000000019 0.000102528 17 1 -0.000013760 -0.000000027 -0.000038676 18 8 0.002276820 0.000004761 -0.000929299 19 8 0.002277226 -0.000004605 -0.000929895 20 6 0.001833432 0.000000726 -0.000781721 21 1 0.000156990 0.000000414 -0.000069843 22 6 0.001833357 -0.000000445 -0.000781560 23 1 0.000156984 -0.000000383 -0.000069818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277226 RMS 0.000728268 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003170270 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.69966 # 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 -1.516071 -1.420314 0.330609 2 1 0 -1.499216 -2.509255 0.341969 3 6 0 -2.102201 -0.730721 -0.660119 4 6 0 -2.102140 0.731000 -0.659890 5 6 0 -1.515965 1.420234 0.331061 6 1 0 -1.499014 2.509170 0.342761 7 6 0 -0.834890 -0.771561 1.498220 8 1 0 0.214347 -1.142118 1.529972 9 1 0 -1.310860 -1.137617 2.431722 10 6 0 -0.834860 0.771056 1.498481 11 1 0 0.214386 1.141562 1.530408 12 1 0 -1.310862 1.136814 2.432085 13 1 0 -2.597946 -1.222871 -1.493233 14 1 0 -2.597835 1.223453 -1.492855 15 6 0 2.434917 0.000135 0.397685 16 1 0 3.503859 0.000185 0.145464 17 1 0 2.190720 0.000160 1.467003 18 8 0 1.815876 1.165990 -0.219403 19 8 0 1.816001 -1.165827 -0.219324 20 6 0 0.971532 -0.672260 -1.230185 21 1 0 0.484404 -1.449648 -1.777115 22 6 0 0.971457 0.672265 -1.230225 23 1 0 0.484236 1.449564 -1.777201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089131 0.000000 3 C 1.341875 2.128605 0.000000 4 C 2.439819 3.444778 1.461721 0.000000 5 C 2.840548 3.929540 2.439819 1.341875 0.000000 6 H 3.929540 5.018425 3.444778 2.128605 1.089131 7 C 1.499401 2.190394 2.503233 2.919085 2.574896 8 H 2.123726 2.493333 3.214365 3.697321 3.316174 9 H 2.129955 2.506778 3.217339 3.698097 3.316240 10 C 2.574894 3.541092 2.919083 2.503232 1.499401 11 H 3.316204 4.204436 3.697354 3.214384 2.123724 12 H 3.316206 4.206885 3.698058 3.217315 2.129952 13 H 2.129750 2.495989 1.087223 2.181260 3.388914 14 H 3.388915 4.301937 2.181261 1.087223 2.129750 15 C 4.199105 4.666642 4.715775 4.715667 4.198879 16 H 5.220325 5.600595 5.710613 5.710509 5.220117 17 H 4.129096 4.602009 4.846442 4.846282 4.128739 18 O 4.253628 4.981205 4.375279 3.966623 3.386564 19 O 3.386723 3.620844 3.966853 4.375372 4.253543 20 C 3.030484 3.456995 3.126696 3.426636 3.606059 21 H 2.906073 3.089989 2.907758 3.562812 4.084373 22 C 3.605951 4.324129 3.426479 3.126616 3.030567 23 H 4.084151 4.908891 3.562467 2.907586 2.906274 6 7 8 9 10 6 H 0.000000 7 C 3.541094 0.000000 8 H 4.204400 1.113202 0.000000 9 H 4.206925 1.109942 1.771844 0.000000 10 C 2.190394 1.542618 2.182215 2.177280 0.000000 11 H 2.493311 2.182213 2.283680 2.886763 1.113199 12 H 2.506798 2.177281 2.886798 2.274432 1.109943 13 H 4.301937 3.501548 4.129804 4.131481 4.004319 14 H 2.495989 4.004321 4.758338 4.757443 3.501548 15 C 4.666271 3.535298 2.741851 4.411648 3.535182 16 H 5.600238 4.609803 3.747347 5.450054 4.609705 17 H 4.601433 3.122634 2.283597 3.806085 3.122404 18 O 3.620587 3.705522 3.309467 4.702292 3.183316 19 O 4.981051 3.183178 2.371896 4.099524 3.705325 20 C 4.324263 3.273715 2.900441 4.339981 3.576567 21 H 4.909181 3.595574 3.332316 4.586354 4.171512 22 C 3.457127 3.576582 3.388789 4.679156 3.273893 23 H 3.090353 4.171555 4.210350 5.256511 3.595898 11 12 13 14 15 11 H 0.000000 12 H 1.771843 0.000000 13 H 4.758378 4.757397 0.000000 14 H 4.129820 4.131460 2.446325 0.000000 15 C 2.741655 4.411540 5.513713 5.513550 0.000000 16 H 3.747191 5.449964 6.435311 6.435149 1.098295 17 H 2.283136 3.805844 5.761087 5.760856 1.096847 18 O 2.372173 4.099724 5.177946 4.594108 1.457130 19 O 3.309195 4.702063 4.594456 5.178078 1.457129 20 C 3.388819 4.679134 3.621263 4.050075 2.289884 21 H 4.210343 5.256437 3.103691 4.089801 3.261308 22 C 2.900774 4.340196 4.049858 3.621136 2.289883 23 H 3.332861 4.586750 4.089303 3.103407 3.261308 16 17 18 19 20 16 H 0.000000 17 H 1.863008 0.000000 18 O 2.083631 2.084138 0.000000 19 O 2.083632 2.084139 2.331818 0.000000 20 C 2.959269 3.035356 2.261362 1.406619 0.000000 21 H 3.862051 3.941796 3.322777 2.068917 1.068063 22 C 2.959270 3.035353 1.406616 2.261363 1.344525 23 H 3.862055 3.941791 2.068916 3.322778 2.244732 21 22 23 21 H 0.000000 22 C 2.244733 0.000000 23 H 2.899212 1.068064 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595078 0.9134651 0.8772959 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0659659181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.552609247384E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 -0.001643684 -0.000008101 0.000644830 2 1 -0.000187876 0.000006948 0.000082642 3 6 -0.001082835 -0.000004981 0.000338971 4 6 -0.001082630 0.000004777 0.000338790 5 6 -0.001643390 0.000007932 0.000644537 6 1 -0.000187831 -0.000006960 0.000082593 7 6 -0.001196369 -0.000004224 0.000379122 8 1 -0.000101633 0.000009436 -0.000021404 9 1 -0.000051080 -0.000002286 0.000047930 10 6 -0.001196398 0.000004213 0.000379095 11 1 -0.000101630 -0.000009413 -0.000021378 12 1 -0.000051114 0.000002282 0.000047920 13 1 -0.000082152 0.000000539 0.000022978 14 1 -0.000082115 -0.000000561 0.000022948 15 6 0.000971393 -0.000000003 -0.000034858 16 1 0.000086087 0.000000013 0.000085479 17 1 -0.000002722 -0.000000023 -0.000037146 18 8 0.002081737 0.000004292 -0.000817367 19 8 0.002082029 -0.000004159 -0.000817854 20 6 0.001600075 0.000000266 -0.000628494 21 1 0.000136064 0.000000287 -0.000055505 22 6 0.001600016 -0.000000015 -0.000628348 23 1 0.000136058 -0.000000260 -0.000055480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082029 RMS 0.000648392 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002972479 at pt 71 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.95733 # 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 -1.527987 -1.420356 0.335143 2 1 0 -1.515045 -2.509313 0.348745 3 6 0 -2.110574 -0.730729 -0.657560 4 6 0 -2.110512 0.731007 -0.657333 5 6 0 -1.527879 1.420274 0.335593 6 1 0 -1.514839 2.509226 0.349533 7 6 0 -0.843745 -0.771564 1.500893 8 1 0 0.205960 -1.141399 1.528223 9 1 0 -1.315935 -1.137906 2.436117 10 6 0 -0.843715 0.771059 1.501154 11 1 0 0.205998 1.140845 1.528663 12 1 0 -1.315942 1.137102 2.436479 13 1 0 -2.605761 -1.222843 -1.491049 14 1 0 -2.605646 1.223423 -1.490674 15 6 0 2.442321 0.000135 0.397323 16 1 0 3.512911 0.000186 0.152408 17 1 0 2.190733 0.000158 1.464975 18 8 0 1.827504 1.166042 -0.223903 19 8 0 1.827630 -1.165878 -0.223826 20 6 0 0.983233 -0.672250 -1.234580 21 1 0 0.496022 -1.449587 -1.781531 22 6 0 0.983157 0.672257 -1.234619 23 1 0 0.495854 1.449506 -1.781615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089119 0.000000 3 C 1.341810 2.128536 0.000000 4 C 2.439817 3.444771 1.461736 0.000000 5 C 2.840629 3.929630 2.439816 1.341809 0.000000 6 H 3.929630 5.018539 3.444771 2.128537 1.089120 7 C 1.499363 2.190402 2.503087 2.918965 2.574901 8 H 2.123164 2.494838 3.211328 3.694401 3.315227 9 H 2.130455 2.505499 3.219951 3.700489 3.316837 10 C 2.574899 3.541125 2.918963 2.503087 1.499364 11 H 3.315259 4.204503 3.694438 3.211349 2.123164 12 H 3.316800 4.206497 3.700448 3.219926 2.130452 13 H 2.129691 2.495898 1.087239 2.181257 3.388882 14 H 3.388882 4.301883 2.181258 1.087239 2.129691 15 C 4.217228 4.686197 4.730307 4.730197 4.217000 16 H 5.240418 5.622853 5.728339 5.728234 5.240206 17 H 4.138025 4.612614 4.851865 4.851704 4.137669 18 O 4.273325 5.000880 4.392523 3.985610 3.411197 19 O 3.411359 3.647758 3.985842 4.392615 4.273239 20 C 3.054492 3.481826 3.147700 3.445810 3.626263 21 H 2.928784 3.115364 2.928210 3.579502 4.100547 22 C 3.626159 4.344013 3.445656 3.147619 3.054570 23 H 4.100329 4.924875 3.579160 2.928036 2.928979 6 7 8 9 10 6 H 0.000000 7 C 3.541127 0.000000 8 H 4.204465 1.113285 0.000000 9 H 4.206539 1.109872 1.772131 0.000000 10 C 2.190403 1.542623 2.181753 2.177451 0.000000 11 H 2.494814 2.181751 2.282244 2.886600 1.113282 12 H 2.505519 2.177452 2.886638 2.275008 1.109873 13 H 4.301882 3.501438 4.126549 4.134428 4.004214 14 H 2.495898 4.004215 4.755129 4.760138 3.501438 15 C 4.685823 3.551284 2.753788 4.424513 3.551169 16 H 5.622491 4.625414 3.759256 5.461532 4.625316 17 H 4.612038 3.131277 2.290519 3.812483 3.131050 18 O 3.647497 3.723547 3.320186 4.718590 3.204255 19 O 5.000724 3.204120 2.387486 4.118020 3.723355 20 C 4.344142 3.290976 2.908149 4.356263 3.592370 21 H 4.925159 3.609570 3.336703 4.600966 4.183561 22 C 3.481950 3.592383 3.395097 4.694340 3.291152 23 H 3.115716 4.183602 4.213295 5.269397 3.609890 11 12 13 14 15 11 H 0.000000 12 H 1.772130 0.000000 13 H 4.755173 4.760089 0.000000 14 H 4.126567 4.134406 2.446267 0.000000 15 C 2.753596 4.424408 5.526731 5.526567 0.000000 16 H 3.759102 5.461444 6.452511 6.452346 1.098246 17 H 2.290064 3.812247 5.765428 5.765196 1.096894 18 O 2.387761 4.118218 5.192906 4.610946 1.457141 19 O 3.319922 4.718367 4.611297 5.193035 1.457141 20 C 3.395131 4.694319 3.640029 4.066844 2.290010 21 H 4.213292 5.269324 3.123596 4.104866 3.261469 22 C 2.908484 4.356478 4.066632 3.639898 2.290009 23 H 3.337248 4.601360 4.104375 3.123309 3.261469 16 17 18 19 20 16 H 0.000000 17 H 1.863058 0.000000 18 O 2.083609 2.084113 0.000000 19 O 2.083609 2.084114 2.331920 0.000000 20 C 2.962292 3.032784 2.261322 1.406520 0.000000 21 H 3.865692 3.938731 3.322734 2.068844 1.068074 22 C 2.962292 3.032781 1.406518 2.261323 1.344508 23 H 3.865696 3.938726 2.068843 3.322735 2.244690 21 22 23 21 H 0.000000 22 C 2.244691 0.000000 23 H 2.899092 1.068075 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579454 0.9048670 0.8697298 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5194636453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000475 0.000000 0.000223 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.556353537455E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 -0.001412536 -0.000005996 0.000517973 2 1 -0.000153735 0.000004644 0.000063443 3 6 -0.001051808 -0.000002469 0.000321068 4 6 -0.001051614 0.000002279 0.000320896 5 6 -0.001412286 0.000005858 0.000517706 6 1 -0.000153693 -0.000004653 0.000063398 7 6 -0.001063492 -0.000003176 0.000307651 8 1 -0.000090520 0.000007322 -0.000013964 9 1 -0.000051906 -0.000001721 0.000038034 10 6 -0.001063602 0.000003177 0.000307667 11 1 -0.000090525 -0.000007295 -0.000013923 12 1 -0.000051958 0.000001712 0.000038027 13 1 -0.000084338 0.000000404 0.000024296 14 1 -0.000084302 -0.000000425 0.000024267 15 6 0.000924895 -0.000000011 -0.000055029 16 1 0.000079672 0.000000009 0.000068833 17 1 0.000008096 -0.000000020 -0.000034591 18 8 0.001890828 0.000003434 -0.000707984 19 8 0.001891028 -0.000003325 -0.000708382 20 6 0.001393503 -0.000000086 -0.000496740 21 1 0.000117420 0.000000186 -0.000043030 22 6 0.001393457 0.000000312 -0.000496608 23 1 0.000117414 -0.000000160 -0.000043007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891028 RMS 0.000576412 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002800519 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.21501 # 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 -1.539577 -1.420387 0.339226 2 1 0 -1.529718 -2.509343 0.354584 3 6 0 -2.119704 -0.730735 -0.654824 4 6 0 -2.119640 0.731011 -0.654598 5 6 0 -1.539467 1.420304 0.339674 6 1 0 -1.529507 2.509255 0.355367 7 6 0 -0.852587 -0.771567 1.503301 8 1 0 0.197508 -1.140743 1.526827 9 1 0 -1.321524 -1.138143 2.440008 10 6 0 -0.852559 0.771062 1.503562 11 1 0 0.197545 1.140191 1.527272 12 1 0 -1.321536 1.137337 2.440368 13 1 0 -2.614713 -1.222819 -1.488456 14 1 0 -2.614595 1.223396 -1.488084 15 6 0 2.450287 0.000135 0.396748 16 1 0 3.522346 0.000187 0.158580 17 1 0 2.191882 0.000156 1.462814 18 8 0 1.839397 1.166091 -0.228273 19 8 0 1.839524 -1.165927 -0.228198 20 6 0 0.994729 -0.672243 -1.238460 21 1 0 0.507316 -1.449533 -1.785318 22 6 0 0.994653 0.672252 -1.238499 23 1 0 0.507147 1.449455 -1.785400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089109 0.000000 3 C 1.341753 2.128482 0.000000 4 C 2.439810 3.444757 1.461746 0.000000 5 C 2.840690 3.929687 2.439809 1.341753 0.000000 6 H 3.929688 5.018598 3.444757 2.128482 1.089110 7 C 1.499331 2.190416 2.502949 2.918851 2.574904 8 H 2.122749 2.496103 3.208922 3.692053 3.314419 9 H 2.130843 2.504502 3.221965 3.702338 3.317311 10 C 2.574902 3.541151 2.918850 2.502949 1.499331 11 H 3.314454 4.204490 3.692093 3.208945 2.122749 12 H 3.317272 4.206199 3.702294 3.221938 2.130840 13 H 2.129641 2.495828 1.087255 2.181254 3.388851 14 H 3.388851 4.301829 2.181254 1.087255 2.129641 15 C 4.235588 4.705284 4.746029 4.745918 4.235360 16 H 5.260583 5.644423 5.747052 5.746945 5.260369 17 H 4.147792 4.623425 4.858844 4.858683 4.147436 18 O 4.292946 5.019907 4.410711 4.005624 3.435682 19 O 3.435848 3.673717 4.005857 4.410802 4.292860 20 C 3.077584 3.505076 3.169187 3.465445 3.645738 21 H 2.950307 3.138771 2.948885 3.596415 4.115930 22 C 3.645638 4.362672 3.465294 3.169103 3.077657 23 H 4.115715 4.939679 3.596078 2.948709 2.950494 6 7 8 9 10 6 H 0.000000 7 C 3.541153 0.000000 8 H 4.204448 1.113348 0.000000 9 H 4.206244 1.109820 1.772389 0.000000 10 C 2.190417 1.542629 2.181325 2.177595 0.000000 11 H 2.496078 2.181323 2.280934 2.886427 1.113345 12 H 2.504523 2.177596 2.886468 2.275480 1.109821 13 H 4.301828 3.501332 4.123986 4.136706 4.004113 14 H 2.495828 4.004115 4.752554 4.762227 3.501332 15 C 4.704908 3.567766 2.766531 4.438146 3.567654 16 H 5.644057 4.641543 3.772051 5.473919 4.641446 17 H 4.622851 3.141016 2.298537 3.820295 3.140792 18 O 3.673451 3.741609 3.331314 4.735043 3.225202 19 O 5.019749 3.225069 2.403532 4.136704 3.741421 20 C 4.362795 3.307521 2.915796 4.371867 3.607532 21 H 4.939958 3.622705 3.340904 4.614651 4.194883 22 C 3.505192 3.607544 3.401384 4.708887 3.307696 23 H 3.139112 4.194921 4.216141 5.281455 3.623022 11 12 13 14 15 11 H 0.000000 12 H 1.772388 0.000000 13 H 4.752602 4.762174 0.000000 14 H 4.124006 4.136683 2.446215 0.000000 15 C 2.766344 4.438047 5.541104 5.540937 0.000000 16 H 3.771901 5.473835 6.470856 6.470687 1.098197 17 H 2.298089 3.820065 5.771396 5.771164 1.096936 18 O 2.403807 4.136903 5.209035 4.629087 1.457151 19 O 3.331059 4.734825 4.629440 5.209161 1.457151 20 C 3.401425 4.708868 3.659741 4.084480 2.290119 21 H 4.216146 5.281385 3.144295 4.120586 3.261609 22 C 2.916134 4.372081 4.084274 3.659607 2.290119 23 H 3.341451 4.615042 4.120101 3.144005 3.261609 16 17 18 19 20 16 H 0.000000 17 H 1.863105 0.000000 18 O 2.083580 2.084088 0.000000 19 O 2.083581 2.084089 2.332017 0.000000 20 C 2.965254 3.030210 2.261285 1.406425 0.000000 21 H 3.869217 3.935699 3.322698 2.068776 1.068085 22 C 2.965255 3.030207 1.406423 2.261286 1.344494 23 H 3.869220 3.935694 2.068775 3.322699 2.244656 21 22 23 21 H 0.000000 22 C 2.244656 0.000000 23 H 2.898988 1.068086 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567910 0.8963019 0.8620808 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9755873387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559668965207E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-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 -0.001217924 -0.000004765 0.000412856 2 1 -0.000126409 0.000002901 0.000048309 3 6 -0.001011892 -0.000000800 0.000299687 4 6 -0.001011709 0.000000623 0.000299523 5 6 -0.001217708 0.000004651 0.000412610 6 1 -0.000126370 -0.000002907 0.000048267 7 6 -0.000935392 -0.000002419 0.000240064 8 1 -0.000079840 0.000005624 -0.000010062 9 1 -0.000049637 -0.000001237 0.000029646 10 6 -0.000935564 0.000002429 0.000240117 11 1 -0.000079852 -0.000005591 -0.000010010 12 1 -0.000049703 0.000001224 0.000029642 13 1 -0.000084954 0.000000308 0.000024872 14 1 -0.000084917 -0.000000328 0.000024843 15 6 0.000881292 -0.000000017 -0.000072657 16 1 0.000074450 0.000000005 0.000053026 17 1 0.000018253 -0.000000017 -0.000031204 18 8 0.001707374 0.000002512 -0.000603951 19 8 0.001707501 -0.000002421 -0.000604280 20 6 0.001210660 -0.000000366 -0.000383504 21 1 0.000100858 0.000000114 -0.000032213 22 6 0.001210629 0.000000568 -0.000383388 23 1 0.000100854 -0.000000090 -0.000032192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707501 RMS 0.000511767 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002618631 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47270 # 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 -1.550896 -1.420412 0.342872 2 1 0 -1.543408 -2.509359 0.359576 3 6 0 -2.129570 -0.730739 -0.651943 4 6 0 -2.129505 0.731013 -0.651719 5 6 0 -1.550783 1.420328 0.343318 6 1 0 -1.543193 2.509269 0.360354 7 6 0 -0.861323 -0.771570 1.505372 8 1 0 0.189099 -1.140147 1.525543 9 1 0 -1.327377 -1.138333 2.443400 10 6 0 -0.861297 0.771066 1.505634 11 1 0 0.189133 1.139599 1.525994 12 1 0 -1.327398 1.137525 2.443759 13 1 0 -2.624801 -1.222797 -1.485480 14 1 0 -2.624678 1.223373 -1.485111 15 6 0 2.458861 0.000135 0.395939 16 1 0 3.532191 0.000187 0.163793 17 1 0 2.194375 0.000154 1.460548 18 8 0 1.851497 1.166134 -0.232450 19 8 0 1.851625 -1.165970 -0.232378 20 6 0 1.005993 -0.672237 -1.241793 21 1 0 0.518238 -1.449488 -1.788425 22 6 0 1.005917 0.672248 -1.241830 23 1 0 0.518069 1.449412 -1.788504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089101 0.000000 3 C 1.341704 2.128438 0.000000 4 C 2.439801 3.444741 1.461752 0.000000 5 C 2.840740 3.929727 2.439801 1.341704 0.000000 6 H 3.929728 5.018629 3.444741 2.128438 1.089101 7 C 1.499304 2.190434 2.502824 2.918747 2.574906 8 H 2.122461 2.497159 3.207069 3.690207 3.313740 9 H 2.131137 2.503738 3.223476 3.703731 3.317680 10 C 2.574905 3.541174 2.918745 2.502824 1.499304 11 H 3.313779 4.204418 3.690252 3.207095 2.122461 12 H 3.317637 4.205977 3.703682 3.223447 2.131134 13 H 2.129600 2.495773 1.087271 2.181250 3.388823 14 H 3.388824 4.301779 2.181250 1.087271 2.129599 15 C 4.254282 4.724091 4.762975 4.762863 4.254052 16 H 5.280904 5.665498 5.766734 5.766625 5.280687 17 H 4.158637 4.634741 4.867579 4.867418 4.158282 18 O 4.312481 5.038366 4.429786 4.026598 3.460005 19 O 3.460173 3.698831 4.026832 4.429874 4.312394 20 C 3.099776 3.526875 3.191097 3.485491 3.664493 21 H 2.970620 3.160319 2.969693 3.613478 4.130498 22 C 3.664395 4.380203 3.485343 3.191011 3.099844 23 H 4.130287 4.953363 3.613146 2.969515 2.970801 6 7 8 9 10 6 H 0.000000 7 C 3.541175 0.000000 8 H 4.204372 1.113392 0.000000 9 H 4.206027 1.109783 1.772616 0.000000 10 C 2.190434 1.542636 2.180931 2.177714 0.000000 11 H 2.497132 2.180929 2.279746 2.886245 1.113389 12 H 2.503762 2.177715 2.886290 2.275858 1.109784 13 H 4.301779 3.501236 4.122029 4.138422 4.004023 14 H 2.495773 4.004024 4.750537 4.763806 3.501236 15 C 4.723712 3.584689 2.779940 4.452393 3.584579 16 H 5.665127 4.658156 3.785629 5.487098 4.658061 17 H 4.634167 3.151961 2.307735 3.829477 3.151741 18 O 3.698561 3.759537 3.342609 4.751420 3.245962 19 O 5.038205 3.245830 2.419699 4.155311 3.759354 20 C 4.380321 3.323199 2.923081 4.386628 3.621913 21 H 4.953636 3.634812 3.344608 4.627251 4.205330 22 C 3.526982 3.621921 3.407391 4.722646 3.323374 23 H 3.160647 4.205366 4.218642 5.292552 3.635128 11 12 13 14 15 11 H 0.000000 12 H 1.772614 0.000000 13 H 4.750591 4.763748 0.000000 14 H 4.122051 4.138396 2.446170 0.000000 15 C 2.779760 4.452300 5.556880 5.556710 0.000000 16 H 3.785484 5.487020 6.490327 6.490155 1.098149 17 H 2.307296 3.829256 5.779200 5.778966 1.096971 18 O 2.419976 4.155513 5.226310 4.648503 1.457161 19 O 3.342365 4.751209 4.648858 5.226432 1.457161 20 C 3.407441 4.722631 3.680376 4.102964 2.290212 21 H 4.218656 5.292484 3.165732 4.136919 3.261728 22 C 2.923423 4.386844 4.102764 3.680237 2.290212 23 H 3.345158 4.627642 4.136442 3.165438 3.261728 16 17 18 19 20 16 H 0.000000 17 H 1.863150 0.000000 18 O 2.083549 2.084063 0.000000 19 O 2.083549 2.084064 2.332104 0.000000 20 C 2.968081 3.027707 2.261251 1.406337 0.000000 21 H 3.872548 3.932775 3.322667 2.068716 1.068097 22 C 2.968081 3.027704 1.406335 2.261252 1.344484 23 H 3.872551 3.932771 2.068715 3.322668 2.244628 21 22 23 21 H 0.000000 22 C 2.244629 0.000000 23 H 2.898900 1.068098 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560693 0.8877953 0.8543709 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4363091522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.562604567870E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-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 -0.001054971 -0.000003889 0.000326389 2 1 -0.000104821 0.000001704 0.000036557 3 6 -0.000965049 0.000000136 0.000276261 4 6 -0.000964870 -0.000000301 0.000276099 5 6 -0.001054781 0.000003794 0.000326160 6 1 -0.000104786 -0.000001708 0.000036517 7 6 -0.000813984 -0.000001919 0.000177134 8 1 -0.000069767 0.000004309 -0.000008909 9 1 -0.000045121 -0.000000834 0.000022547 10 6 -0.000814205 0.000001937 0.000177218 11 1 -0.000069784 -0.000004272 -0.000008847 12 1 -0.000045198 0.000000817 0.000022546 13 1 -0.000084215 0.000000253 0.000024894 14 1 -0.000084180 -0.000000272 0.000024864 15 6 0.000839909 -0.000000023 -0.000087545 16 1 0.000070228 0.000000003 0.000038439 17 1 0.000027393 -0.000000014 -0.000027252 18 8 0.001534061 0.000001719 -0.000507393 19 8 0.001534131 -0.000001646 -0.000507666 20 6 0.001048842 -0.000000579 -0.000286221 21 1 0.000086172 0.000000072 -0.000022846 22 6 0.001048825 0.000000763 -0.000286118 23 1 0.000086170 -0.000000051 -0.000022828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534131 RMS 0.000453961 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002390696 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.73037 # 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 -1.561998 -1.420433 0.346100 2 1 0 -1.556303 -2.509369 0.363816 3 6 0 -2.140147 -0.730742 -0.648951 4 6 0 -2.140080 0.731014 -0.648729 5 6 0 -1.561883 1.420348 0.346543 6 1 0 -1.556084 2.509278 0.364590 7 6 0 -0.869860 -0.771574 1.507034 8 1 0 0.180840 -1.139607 1.524117 9 1 0 -1.333239 -1.138483 2.446300 10 6 0 -0.869837 0.771069 1.507297 11 1 0 0.180870 1.139064 1.524577 12 1 0 -1.333270 1.137672 2.446657 13 1 0 -2.636011 -1.222779 -1.482145 14 1 0 -2.635883 1.223352 -1.481780 15 6 0 2.468085 0.000135 0.394877 16 1 0 3.542470 0.000188 0.167880 17 1 0 2.198397 0.000153 1.458209 18 8 0 1.863751 1.166172 -0.236379 19 8 0 1.863879 -1.166007 -0.236309 20 6 0 1.016991 -0.672232 -1.244538 21 1 0 0.528732 -1.449449 -1.790791 22 6 0 1.016915 0.672245 -1.244574 23 1 0 0.528563 1.449376 -1.790868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089094 0.000000 3 C 1.341662 2.128400 0.000000 4 C 2.439793 3.444724 1.461756 0.000000 5 C 2.840781 3.929759 2.439792 1.341662 0.000000 6 H 3.929759 5.018647 3.444724 2.128400 1.089095 7 C 1.499280 2.190453 2.502712 2.918654 2.574909 8 H 2.122280 2.498042 3.205679 3.688787 3.313176 9 H 2.131353 2.503162 3.224583 3.704755 3.317962 10 C 2.574908 3.541194 2.918653 2.502712 1.499281 11 H 3.313219 4.204307 3.688837 3.205709 2.122280 12 H 3.317915 4.205815 3.704702 3.224550 2.131349 13 H 2.129566 2.495728 1.087287 2.181247 3.388800 14 H 3.388801 4.301735 2.181247 1.087287 2.129565 15 C 4.273402 4.742813 4.781168 4.781055 4.273171 16 H 5.301464 5.686278 5.787367 5.787256 5.301246 17 H 4.170782 4.646845 4.878248 4.878087 4.170428 18 O 4.331923 5.056343 4.449685 4.048463 3.484160 19 O 3.484331 3.723227 4.048698 4.449771 4.331835 20 C 3.121076 3.547354 3.213358 3.505879 3.682530 21 H 2.989698 3.180115 2.990528 3.630604 4.144226 22 C 3.682436 4.396707 3.505735 3.213269 3.121139 23 H 4.144018 4.965984 3.630276 2.990348 2.989872 6 7 8 9 10 6 H 0.000000 7 C 3.541196 0.000000 8 H 4.204256 1.113423 0.000000 9 H 4.205869 1.109758 1.772811 0.000000 10 C 2.190453 1.542643 2.180570 2.177810 0.000000 11 H 2.498012 2.180568 2.278671 2.886056 1.113419 12 H 2.503188 2.177811 2.886106 2.276156 1.109759 13 H 4.301734 3.501152 4.120580 4.139686 4.003944 14 H 2.495728 4.003945 4.748991 4.764972 3.501152 15 C 4.742431 3.601986 2.793866 4.467085 3.601880 16 H 5.685902 4.675212 3.799877 5.500937 4.675120 17 H 4.646272 3.164198 2.318174 3.839957 3.163982 18 O 3.722951 3.777164 3.353826 4.767488 3.266345 19 O 5.056178 3.266213 2.435655 4.173573 3.776986 20 C 4.396818 3.337847 2.929682 4.400370 3.635359 21 H 4.966251 3.645713 3.347484 4.638596 4.214746 22 C 3.547452 3.635364 3.412840 4.735452 3.338022 23 H 3.180431 4.214779 4.220529 5.302538 3.646027 11 12 13 14 15 11 H 0.000000 12 H 1.772809 0.000000 13 H 4.749052 4.764908 0.000000 14 H 4.120605 4.139657 2.446130 0.000000 15 C 2.793696 4.467001 5.574094 5.573921 0.000000 16 H 3.799740 5.500867 6.510903 6.510727 1.098103 17 H 2.317745 3.839747 5.789019 5.788784 1.096999 18 O 2.435937 4.173779 5.244699 4.669154 1.457171 19 O 3.353594 4.767285 4.669512 5.244816 1.457171 20 C 3.412900 4.735441 3.701889 4.122258 2.290291 21 H 4.220554 5.302473 3.187827 4.153811 3.261829 22 C 2.930032 4.400588 4.122065 3.701745 2.290290 23 H 3.348038 4.638987 4.153342 3.187529 3.261829 16 17 18 19 20 16 H 0.000000 17 H 1.863191 0.000000 18 O 2.083517 2.084039 0.000000 19 O 2.083518 2.084039 2.332178 0.000000 20 C 2.970710 3.025337 2.261220 1.406257 0.000000 21 H 3.875624 3.930029 3.322641 2.068665 1.068109 22 C 2.970710 3.025334 1.406255 2.261220 1.344477 23 H 3.875627 3.930026 2.068663 3.322642 2.244607 21 22 23 21 H 0.000000 22 C 2.244607 0.000000 23 H 2.898826 1.068110 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558076 0.8793731 0.8466226 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9037330634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000467 0.000000 0.000174 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.565204780461E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918687 -0.000003071 0.000255547 2 1 -0.000087882 0.000000962 0.000027522 3 6 -0.000913538 0.000000484 0.000252088 4 6 -0.000913371 -0.000000637 0.000251932 5 6 -0.000918511 0.000002991 0.000255332 6 1 -0.000087856 -0.000000964 0.000027489 7 6 -0.000700760 -0.000001636 0.000119455 8 1 -0.000060428 0.000003326 -0.000009726 9 1 -0.000039151 -0.000000506 0.000016533 10 6 -0.000701014 0.000001660 0.000119560 11 1 -0.000060446 -0.000003288 -0.000009658 12 1 -0.000039234 0.000000489 0.000016533 13 1 -0.000082387 0.000000239 0.000024541 14 1 -0.000082358 -0.000000256 0.000024515 15 6 0.000800058 -0.000000026 -0.000099522 16 1 0.000066728 0.000000002 0.000025376 17 1 0.000035259 -0.000000012 -0.000023048 18 8 0.001372917 0.000001124 -0.000419761 19 8 0.001372932 -0.000001065 -0.000419983 20 6 0.000905697 -0.000000749 -0.000202682 21 1 0.000073166 0.000000066 -0.000014730 22 6 0.000905698 0.000000916 -0.000202598 23 1 0.000073167 -0.000000048 -0.000014716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372932 RMS 0.000402547 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002106832 at pt 47 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98805 # 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 -1.572934 -1.420452 0.348923 2 1 0 -1.568579 -2.509376 0.367396 3 6 0 -2.151403 -0.730743 -0.645881 4 6 0 -2.151334 0.731014 -0.645661 5 6 0 -1.572818 1.420366 0.349364 6 1 0 -1.568355 2.509284 0.368164 7 6 0 -0.878103 -0.771577 1.508213 8 1 0 0.172835 -1.139117 1.522300 9 1 0 -1.338857 -1.138600 2.448707 10 6 0 -0.878083 0.771073 1.508478 11 1 0 0.172860 1.138580 1.522771 12 1 0 -1.338900 1.137786 2.449064 13 1 0 -2.648322 -1.222763 -1.478477 14 1 0 -2.648189 1.223333 -1.478117 15 6 0 2.477992 0.000135 0.393551 16 1 0 3.553204 0.000188 0.170707 17 1 0 2.204096 0.000151 1.455829 18 8 0 1.876109 1.166202 -0.240011 19 8 0 1.876237 -1.166036 -0.239942 20 6 0 1.027681 -0.672228 -1.246651 21 1 0 0.538732 -1.449417 -1.792353 22 6 0 1.027605 0.672243 -1.246686 23 1 0 0.538563 1.449347 -1.792428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089089 0.000000 3 C 1.341626 2.128367 0.000000 4 C 2.439785 3.444708 1.461758 0.000000 5 C 2.840818 3.929786 2.439784 1.341626 0.000000 6 H 3.929786 5.018660 3.444708 2.128368 1.089089 7 C 1.499261 2.190471 2.502615 2.918573 2.574912 8 H 2.122186 2.498787 3.204663 3.687710 3.312708 9 H 2.131508 2.502729 3.225377 3.705495 3.318176 10 C 2.574911 3.541214 2.918572 2.502615 1.499261 11 H 3.312757 4.204174 3.687767 3.204697 2.122187 12 H 3.318124 4.205696 3.705435 3.225342 2.131504 13 H 2.129538 2.495690 1.087303 2.181244 3.388782 14 H 3.388783 4.301696 2.181244 1.087302 2.129538 15 C 4.293025 4.761624 4.800615 4.800500 4.292793 16 H 5.322337 5.706948 5.808926 5.808814 5.322117 17 H 4.184413 4.659988 4.890989 4.890827 4.184060 18 O 4.351267 5.073922 4.470345 4.071147 3.508142 19 O 3.508315 3.747023 4.071382 4.470429 4.351177 20 C 3.141480 3.566627 3.235881 3.526530 3.699839 21 H 3.007497 3.198248 3.011265 3.647689 4.157072 22 C 3.699749 4.412270 3.526390 3.235790 3.141538 23 H 4.156868 4.977587 3.647366 3.011083 3.007664 6 7 8 9 10 6 H 0.000000 7 C 3.541215 0.000000 8 H 4.204117 1.113443 0.000000 9 H 4.205757 1.109743 1.772976 0.000000 10 C 2.190472 1.542650 2.180240 2.177888 0.000000 11 H 2.498755 2.180237 2.277697 2.885862 1.113439 12 H 2.502758 2.177889 2.885918 2.276387 1.109744 13 H 4.301696 3.501080 4.119538 4.140599 4.003876 14 H 2.495690 4.003878 4.747826 4.765819 3.501080 15 C 4.761239 3.619584 2.808152 4.482045 3.619482 16 H 5.706568 4.692657 3.814671 5.515287 4.692569 17 H 4.659415 3.177776 2.329887 3.851634 3.177566 18 O 3.746742 3.794332 3.364725 4.783025 3.286170 19 O 5.073755 3.286037 2.451082 4.191231 3.794160 20 C 4.412375 3.351292 2.935275 4.412899 3.647710 21 H 4.977847 3.655219 3.349193 4.648499 4.222964 22 C 3.566717 3.647713 3.417447 4.747129 3.351469 23 H 3.198551 4.222994 4.221531 5.311253 3.655533 11 12 13 14 15 11 H 0.000000 12 H 1.772974 0.000000 13 H 4.747894 4.765748 0.000000 14 H 4.119567 4.140568 2.446095 0.000000 15 C 2.807994 4.481970 5.592769 5.592592 0.000000 16 H 3.814543 5.515227 6.532560 6.532380 1.098062 17 H 2.329469 3.851436 5.801003 5.800766 1.097020 18 O 2.451371 4.191445 5.264164 4.690996 1.457181 19 O 3.364507 4.782830 4.691356 5.264276 1.457181 20 C 3.417520 4.747122 3.724223 4.142313 2.290357 21 H 4.221568 5.311190 3.210484 4.171188 3.261917 22 C 2.935635 4.413122 4.142127 3.724073 2.290356 23 H 3.349755 4.648891 4.170728 3.210181 3.261917 16 17 18 19 20 16 H 0.000000 17 H 1.863231 0.000000 18 O 2.083489 2.084016 0.000000 19 O 2.083490 2.084016 2.332238 0.000000 20 C 2.973098 3.023151 2.261190 1.406185 0.000000 21 H 3.878402 3.927514 3.322620 2.068624 1.068122 22 C 2.973098 3.023148 1.406183 2.261190 1.344472 23 H 3.878404 3.927510 2.068622 3.322621 2.244591 21 22 23 21 H 0.000000 22 C 2.244591 0.000000 23 H 2.898764 1.068122 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560353 0.8710627 0.8388604 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3801340847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.567510101052E-01 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-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 -0.000804282 -0.000002165 0.000197515 2 1 -0.000074583 0.000000554 0.000020613 3 6 -0.000859680 0.000000376 0.000228321 4 6 -0.000859511 -0.000000520 0.000228169 5 6 -0.000804130 0.000002097 0.000197314 6 1 -0.000074548 -0.000000557 0.000020576 7 6 -0.000596746 -0.000001533 0.000067405 8 1 -0.000051913 0.000002625 -0.000011811 9 1 -0.000032405 -0.000000239 0.000011404 10 6 -0.000597031 0.000001562 0.000067530 11 1 -0.000051936 -0.000002579 -0.000011735 12 1 -0.000032498 0.000000216 0.000011407 13 1 -0.000079767 0.000000267 0.000023995 14 1 -0.000079730 -0.000000284 0.000023964 15 6 0.000761143 -0.000000027 -0.000108519 16 1 0.000063635 -0.000000001 0.000014049 17 1 0.000041697 -0.000000010 -0.000018925 18 8 0.001225225 0.000000705 -0.000341833 19 8 0.001225209 -0.000000658 -0.000342022 20 6 0.000779237 -0.000000868 -0.000131052 21 1 0.000061684 0.000000097 -0.000007701 22 6 0.000779244 0.000001020 -0.000130976 23 1 0.000061685 -0.000000079 -0.000007686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225225 RMS 0.000357104 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001809777 at pt 47 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.24572 # 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 -1.583742 -1.420469 0.351354 2 1 0 -1.580385 -2.509382 0.370392 3 6 0 -2.163304 -0.730745 -0.642762 4 6 0 -2.163231 0.731013 -0.642543 5 6 0 -1.583623 1.420382 0.351792 6 1 0 -1.580155 2.509289 0.371154 7 6 0 -0.885962 -0.771580 1.508841 8 1 0 0.165185 -1.138671 1.519864 9 1 0 -1.343996 -1.138692 2.450619 10 6 0 -0.885946 0.771077 1.509108 11 1 0 0.165204 1.138141 1.520348 12 1 0 -1.344055 1.137873 2.450974 13 1 0 -2.661711 -1.222749 -1.474497 14 1 0 -2.661572 1.223316 -1.474141 15 6 0 2.488595 0.000134 0.391956 16 1 0 3.564401 0.000188 0.172178 17 1 0 2.211572 0.000149 1.453438 18 8 0 1.888524 1.166225 -0.243305 19 8 0 1.888652 -1.166059 -0.243238 20 6 0 1.038011 -0.672225 -1.248084 21 1 0 0.548162 -1.449390 -1.793040 22 6 0 1.037935 0.672242 -1.248119 23 1 0 0.547994 1.449323 -1.793113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089084 0.000000 3 C 1.341595 2.128338 0.000000 4 C 2.439778 3.444693 1.461758 0.000000 5 C 2.840851 3.929809 2.439777 1.341595 0.000000 6 H 3.929810 5.018671 3.444693 2.128339 1.089085 7 C 1.499244 2.190490 2.502532 2.918503 2.574916 8 H 2.122162 2.499430 3.203937 3.686902 3.312321 9 H 2.131617 2.502402 3.225940 3.706022 3.318337 10 C 2.574915 3.541233 2.918502 2.502532 1.499244 11 H 3.312377 4.204034 3.686967 3.203976 2.122164 12 H 3.318278 4.205608 3.705955 3.225900 2.131612 13 H 2.129517 2.495657 1.087318 2.181242 3.388767 14 H 3.388768 4.301663 2.181242 1.087318 2.129517 15 C 4.313199 4.780662 4.821305 4.821188 4.312966 16 H 5.343570 5.727657 5.831379 5.831265 5.343348 17 H 4.199661 4.674363 4.905894 4.905732 4.199308 18 O 4.370496 5.091173 4.491700 4.094573 3.531932 19 O 3.532108 3.770315 4.094810 4.491780 4.370405 20 C 3.160959 3.584775 3.258567 3.547353 3.716393 21 H 3.023951 3.214768 3.031771 3.664622 4.168981 22 C 3.716307 4.426952 3.547218 3.258472 3.161011 23 H 4.168781 4.988195 3.664305 3.031587 3.024110 6 7 8 9 10 6 H 0.000000 7 C 3.541234 0.000000 8 H 4.203969 1.113457 0.000000 9 H 4.205676 1.109735 1.773114 0.000000 10 C 2.190490 1.542657 2.179937 2.177951 0.000000 11 H 2.499394 2.179935 2.276812 2.885664 1.113453 12 H 2.502434 2.177952 2.885727 2.276565 1.109736 13 H 4.301662 3.501021 4.118812 4.141252 4.003821 14 H 2.495657 4.003822 4.746957 4.766427 3.501021 15 C 4.780274 3.637390 2.822638 4.497085 3.637294 16 H 5.727271 4.710416 3.829873 5.529982 4.710333 17 H 4.673790 3.192702 2.342866 3.864375 3.192498 18 O 3.770029 3.810889 3.375086 4.797818 3.305265 19 O 5.091001 3.305129 2.465688 4.208044 3.810723 20 C 4.427049 3.363359 2.939547 4.424020 3.658803 21 H 4.988448 3.663135 3.349411 4.656763 4.229813 22 C 3.584855 3.658801 3.420939 4.757493 3.363537 23 H 3.215058 4.229839 4.221382 5.318525 3.663450 11 12 13 14 15 11 H 0.000000 12 H 1.773112 0.000000 13 H 4.747035 4.766348 0.000000 14 H 4.118845 4.141217 2.446065 0.000000 15 C 2.822494 4.497022 5.612908 5.612727 0.000000 16 H 3.829757 5.529935 6.555271 6.555086 1.098026 17 H 2.342461 3.864191 5.815253 5.815014 1.097035 18 O 2.465987 4.208267 5.284664 4.713979 1.457192 19 O 3.374885 4.797633 4.714342 5.284769 1.457192 20 C 3.421028 4.757492 3.747304 4.163063 2.290413 21 H 4.221435 5.318465 3.233593 4.188967 3.261994 22 C 2.939920 4.424248 4.162886 3.747148 2.290412 23 H 3.349983 4.657158 4.188518 3.233285 3.261994 16 17 18 19 20 16 H 0.000000 17 H 1.863269 0.000000 18 O 2.083466 2.083993 0.000000 19 O 2.083467 2.083993 2.332285 0.000000 20 C 2.975219 3.021184 2.261162 1.406122 0.000000 21 H 3.880857 3.925266 3.322603 2.068593 1.068136 22 C 2.975219 3.021182 1.406120 2.261163 1.344467 23 H 3.880860 3.925263 2.068592 3.322604 2.244580 21 22 23 21 H 0.000000 22 C 2.244580 0.000000 23 H 2.898713 1.068136 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567830 0.8628934 0.8311108 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8679844664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.569557563873E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707637 -0.000001093 0.000149912 2 1 -0.000064039 0.000000372 0.000015312 3 6 -0.000805426 -0.000000057 0.000205835 4 6 -0.000805242 -0.000000082 0.000205677 5 6 -0.000707488 0.000001037 0.000149706 6 1 -0.000064001 -0.000000375 0.000015272 7 6 -0.000502545 -0.000001586 0.000021172 8 1 -0.000044304 0.000002146 -0.000014578 9 1 -0.000025430 -0.000000011 0.000006978 10 6 -0.000502860 0.000001617 0.000021320 11 1 -0.000044326 -0.000002096 -0.000014497 12 1 -0.000025533 -0.000000012 0.000006987 13 1 -0.000076590 0.000000335 0.000023393 14 1 -0.000076547 -0.000000351 0.000023355 15 6 0.000722680 -0.000000034 -0.000114568 16 1 0.000060635 -0.000000003 0.000004564 17 1 0.000046665 -0.000000007 -0.000015196 18 8 0.001091601 0.000000372 -0.000273860 19 8 0.001091572 -0.000000334 -0.000274026 20 6 0.000667813 -0.000000957 -0.000069814 21 1 0.000051588 0.000000173 -0.000001611 22 6 0.000667827 0.000001100 -0.000069737 23 1 0.000051590 -0.000000154 -0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091601 RMS 0.000317218 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001612371 at pt 71 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.50338 # 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 -1.594439 -1.420484 0.353397 2 1 0 -1.591832 -2.509388 0.372864 3 6 0 -2.175808 -0.730746 -0.639618 4 6 0 -2.175733 0.731012 -0.639402 5 6 0 -1.594318 1.420397 0.353832 6 1 0 -1.591596 2.509294 0.373619 7 6 0 -0.893347 -0.771583 1.508855 8 1 0 0.157984 -1.138262 1.516610 9 1 0 -1.348448 -1.138764 2.452023 10 6 0 -0.893337 0.771080 1.509125 11 1 0 0.157996 1.137741 1.517110 12 1 0 -1.348526 1.137939 2.452377 13 1 0 -2.676147 -1.222737 -1.470220 14 1 0 -2.675999 1.223301 -1.469872 15 6 0 2.499886 0.000134 0.390098 16 1 0 3.576052 0.000187 0.172245 17 1 0 2.220863 0.000148 1.451066 18 8 0 1.900952 1.166242 -0.246230 19 8 0 1.901080 -1.166076 -0.246165 20 6 0 1.047924 -0.672222 -1.248792 21 1 0 0.556941 -1.449366 -1.792786 22 6 0 1.047848 0.672242 -1.248825 23 1 0 0.556773 1.449302 -1.792856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089080 0.000000 3 C 1.341569 2.128312 0.000000 4 C 2.439772 3.444679 1.461758 0.000000 5 C 2.840881 3.929831 2.439772 1.341569 0.000000 6 H 3.929831 5.018682 3.444679 2.128312 1.089081 7 C 1.499229 2.190508 2.502461 2.918444 2.574920 8 H 2.122193 2.500000 3.203431 3.686300 3.312001 9 H 2.131692 2.502149 3.226337 3.706396 3.318458 10 C 2.574919 3.541250 2.918443 2.502461 1.499229 11 H 3.312064 4.203896 3.686374 3.203476 2.122195 12 H 3.318391 4.205540 3.706320 3.226291 2.131686 13 H 2.129501 2.495630 1.087334 2.181240 3.388757 14 H 3.388758 4.301634 2.181240 1.087334 2.129501 15 C 4.333936 4.800016 4.843202 4.843083 4.333701 16 H 5.365175 5.748499 5.854680 5.854562 5.364950 17 H 4.216587 4.690089 4.922995 4.922832 4.216235 18 O 4.389586 5.108138 4.513678 4.118661 3.555500 19 O 3.555679 3.793167 4.118899 4.513754 4.389492 20 C 3.179464 3.601841 3.281305 3.568247 3.732144 21 H 3.038975 3.229692 3.051905 3.681283 4.179883 22 C 3.732063 4.440782 3.568117 3.281207 3.179510 23 H 4.179688 4.997807 3.680973 3.051718 3.039127 6 7 8 9 10 6 H 0.000000 7 C 3.541252 0.000000 8 H 4.203822 1.113468 0.000000 9 H 4.205617 1.109732 1.773228 0.000000 10 C 2.190508 1.542663 2.179660 2.178001 0.000000 11 H 2.499960 2.179657 2.276002 2.885465 1.113464 12 H 2.502185 2.178002 2.885537 2.276703 1.109733 13 H 4.301633 3.500972 4.118324 4.141719 4.003775 14 H 2.495630 4.003776 4.746315 4.766865 3.500972 15 C 4.799622 3.655296 2.837159 4.512017 3.655207 16 H 5.748108 4.728391 3.845331 5.544844 4.728314 17 H 4.689515 3.208927 2.357062 3.878017 3.208730 18 O 3.792874 3.826695 3.384713 4.811676 3.323473 19 O 5.107960 3.323333 2.479220 4.223790 3.826536 20 C 4.440870 3.373873 2.942215 4.433542 3.668476 21 H 4.998051 3.669272 3.347843 4.663195 4.235127 22 C 3.601909 3.668469 3.423070 4.766367 3.374056 23 H 3.229966 4.235147 4.219844 5.324185 3.669588 11 12 13 14 15 11 H 0.000000 12 H 1.773227 0.000000 13 H 4.746405 4.766774 0.000000 14 H 4.118362 4.141679 2.446037 0.000000 15 C 2.837033 4.511969 5.634493 5.634306 0.000000 16 H 3.845231 5.544813 6.578999 6.578807 1.097995 17 H 2.356672 3.877852 5.831815 5.831573 1.097045 18 O 2.479532 4.224025 5.306148 4.738042 1.457204 19 O 3.384531 4.811502 4.738409 5.306244 1.457204 20 C 3.423178 4.766372 3.771048 4.184434 2.290462 21 H 4.219916 5.324130 3.257033 4.207056 3.262065 22 C 2.942604 4.433777 4.184267 3.770884 2.290461 23 H 3.348427 4.663594 4.206620 3.256718 3.262064 16 17 18 19 20 16 H 0.000000 17 H 1.863309 0.000000 18 O 2.083450 2.083971 0.000000 19 O 2.083451 2.083971 2.332318 0.000000 20 C 2.977064 3.019454 2.261137 1.406067 0.000000 21 H 3.882986 3.923303 3.322591 2.068574 1.068151 22 C 2.977065 3.019452 1.406065 2.261137 1.344464 23 H 3.882989 3.923299 2.068572 3.322592 2.244572 21 22 23 21 H 0.000000 22 C 2.244572 0.000000 23 H 2.898669 1.068152 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580798 0.8548971 0.8234037 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3699258844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000418 0.000000 0.000090 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.571380982656E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-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 -0.000625225 0.000000168 0.000110683 2 1 -0.000055532 0.000000335 0.000011205 3 6 -0.000752367 -0.000000750 0.000185319 4 6 -0.000752177 0.000000615 0.000185153 5 6 -0.000625065 -0.000000218 0.000110470 6 1 -0.000055497 -0.000000336 0.000011167 7 6 -0.000418377 -0.000001783 -0.000019231 8 1 -0.000037657 0.000001849 -0.000017558 9 1 -0.000018638 0.000000194 0.000003087 10 6 -0.000418712 0.000001815 -0.000019069 11 1 -0.000037676 -0.000001797 -0.000017469 12 1 -0.000018748 -0.000000218 0.000003100 13 1 -0.000073080 0.000000448 0.000022858 14 1 -0.000073042 -0.000000462 0.000022821 15 6 0.000684342 -0.000000032 -0.000117828 16 1 0.000057462 -0.000000003 -0.000003090 17 1 0.000050220 -0.000000007 -0.000012101 18 8 0.000972055 0.000000028 -0.000215616 19 8 0.000972003 0.000000001 -0.000215768 20 6 0.000570070 -0.000001009 -0.000017762 21 1 0.000042774 0.000000293 0.000003656 22 6 0.000570090 0.000001145 -0.000017694 23 1 0.000042778 -0.000000276 0.000003669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972055 RMS 0.000282462 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687081 at pt 96 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 = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76103 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605026 -1.420498 0.355055 2 1 0 -1.602989 -2.509393 0.374853 3 6 0 -2.188871 -0.730747 -0.636468 4 6 0 -2.188792 0.731011 -0.636255 5 6 0 -1.604901 1.420409 0.355486 6 1 0 -1.602744 2.509299 0.375600 7 6 0 -0.900179 -0.771585 1.508203 8 1 0 0.151317 -1.137885 1.512382 9 1 0 -1.352040 -1.138821 2.452907 10 6 0 -0.900174 0.771083 1.508476 11 1 0 0.151320 1.137374 1.512901 12 1 0 -1.352141 1.137989 2.453259 13 1 0 -2.691590 -1.222726 -1.465659 14 1 0 -2.691434 1.223286 -1.465317 15 6 0 2.511831 0.000133 0.387993 16 1 0 3.588128 0.000186 0.170911 17 1 0 2.231946 0.000146 1.448741 18 8 0 1.913347 1.166254 -0.248766 19 8 0 1.913474 -1.166087 -0.248704 20 6 0 1.057359 -0.672220 -1.248733 21 1 0 0.564988 -1.449345 -1.791530 22 6 0 1.057284 0.672241 -1.248765 23 1 0 0.564820 1.449285 -1.791597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089077 0.000000 3 C 1.341547 2.128288 0.000000 4 C 2.439768 3.444666 1.461757 0.000000 5 C 2.840907 3.929850 2.439767 1.341547 0.000000 6 H 3.929851 5.018692 3.444665 2.128288 1.089077 7 C 1.499216 2.190526 2.502401 2.918393 2.574924 8 H 2.122267 2.500520 3.203092 3.685855 3.311734 9 H 2.131743 2.501950 3.226615 3.706662 3.318550 10 C 2.574922 3.541268 2.918392 2.502401 1.499217 11 H 3.311807 4.203768 3.685940 3.203143 2.122270 12 H 3.318474 4.205484 3.706575 3.226563 2.131737 13 H 2.129492 2.495606 1.087350 2.181239 3.388750 14 H 3.388751 4.301608 2.181240 1.087349 2.129491 15 C 4.355203 4.819713 4.866241 4.866120 4.354966 16 H 5.387123 5.769512 5.878761 5.878641 5.386896 17 H 4.235178 4.707202 4.942259 4.942094 4.234826 18 O 4.408496 5.124831 4.536200 4.143323 3.578797 19 O 3.578979 3.815600 4.143563 4.536272 4.408398 20 C 3.196929 3.617829 3.303983 3.589107 3.747032 21 H 3.052477 3.242998 3.071529 3.697556 4.189700 22 C 3.746957 4.453760 3.588984 3.303881 3.196968 23 H 4.189511 5.006399 3.697253 3.071338 3.052620 6 7 8 9 10 6 H 0.000000 7 C 3.541269 0.000000 8 H 4.203683 1.113479 0.000000 9 H 4.205572 1.109732 1.773322 0.000000 10 C 2.190526 1.542669 2.179406 2.178042 0.000000 11 H 2.500474 2.179403 2.275259 2.885267 1.113476 12 H 2.501991 2.178044 2.885349 2.276810 1.109733 13 H 4.301608 3.500934 4.118016 4.142052 4.003739 14 H 2.495606 4.003740 4.745846 4.767180 3.500935 15 C 4.819315 3.673177 2.851554 4.526653 3.673095 16 H 5.769115 4.746459 3.860883 5.559685 4.746390 17 H 4.706626 3.226346 2.372379 3.892371 3.226157 18 O 3.815298 3.841626 3.393442 4.824433 3.340653 19 O 5.124647 3.340508 2.491468 4.238280 3.841474 20 C 4.453837 3.382681 2.943045 4.441290 3.676583 21 H 5.006633 3.673460 3.344244 4.667619 4.238755 22 C 3.617884 3.676570 3.423633 4.773590 3.382867 23 H 3.243256 4.238770 4.216718 5.328082 3.673779 11 12 13 14 15 11 H 0.000000 12 H 1.773320 0.000000 13 H 4.745949 4.767077 0.000000 14 H 4.118059 4.142007 2.446012 0.000000 15 C 2.851447 4.526623 5.657473 5.657281 0.000000 16 H 3.860801 5.559672 6.603691 6.603492 1.097970 17 H 2.372006 3.892226 5.850671 5.850425 1.097051 18 O 2.491796 4.238531 5.328555 4.763114 1.457218 19 O 3.393283 4.824273 4.763486 5.328642 1.457218 20 C 3.423764 4.773603 3.795357 4.206341 2.290506 21 H 4.216812 5.328031 3.280678 4.225359 3.262132 22 C 2.943454 4.441534 4.206186 3.795185 2.290505 23 H 3.344844 4.668024 4.224937 3.280355 3.262132 16 17 18 19 20 16 H 0.000000 17 H 1.863351 0.000000 18 O 2.083443 2.083949 0.000000 19 O 2.083443 2.083949 2.332341 0.000000 20 C 2.978642 3.017962 2.261113 1.406021 0.000000 21 H 3.884803 3.921623 3.322582 2.068565 1.068168 22 C 2.978642 3.017960 1.406019 2.261114 1.344461 23 H 3.884805 3.921620 2.068564 3.322583 2.244566 21 22 23 21 H 0.000000 22 C 2.244567 0.000000 23 H 2.898631 1.068168 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599507 0.8471069 0.8157713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8886717516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000395 0.000000 0.000058 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.573011006357E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554354 0.000001636 0.000078268 2 1 -0.000048538 0.000000388 0.000007992 3 6 -0.000701562 -0.000001643 0.000167183 4 6 -0.000701364 0.000001512 0.000167014 5 6 -0.000554188 -0.000001681 0.000078044 6 1 -0.000048501 -0.000000389 0.000007952 7 6 -0.000344138 -0.000002114 -0.000053949 8 1 -0.000031996 0.000001688 -0.000020428 9 1 -0.000012290 0.000000398 -0.000000399 10 6 -0.000344486 0.000002142 -0.000053772 11 1 -0.000032009 -0.000001632 -0.000020335 12 1 -0.000012407 -0.000000421 -0.000000379 13 1 -0.000069388 0.000000605 0.000022475 14 1 -0.000069349 -0.000000617 0.000022433 15 6 0.000646055 -0.000000033 -0.000118639 16 1 0.000053949 -0.000000004 -0.000009006 17 1 0.000052488 -0.000000006 -0.000009799 18 8 0.000865982 -0.000000418 -0.000166500 19 8 0.000865913 0.000000442 -0.000166640 20 6 0.000484904 -0.000001033 0.000026030 21 1 0.000035174 0.000000463 0.000008174 22 6 0.000484926 0.000001164 0.000026095 23 1 0.000035179 -0.000000447 0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865982 RMS 0.000252379 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002205954 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01867 # 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 -1.615485 -1.420510 0.356327 2 1 0 -1.613885 -2.509398 0.376388 3 6 0 -2.202441 -0.730748 -0.633324 4 6 0 -2.202358 0.731009 -0.633115 5 6 0 -1.615356 1.420420 0.356754 6 1 0 -1.613631 2.509303 0.377126 7 6 0 -0.906388 -0.771587 1.506848 8 1 0 0.145253 -1.137536 1.507073 9 1 0 -1.354640 -1.138866 2.453255 10 6 0 -0.906391 0.771087 1.507124 11 1 0 0.145245 1.137037 1.507614 12 1 0 -1.354766 1.138027 2.453605 13 1 0 -2.707991 -1.222716 -1.460820 14 1 0 -2.707824 1.223273 -1.460486 15 6 0 2.524371 0.000132 0.385666 16 1 0 3.600575 0.000185 0.168229 17 1 0 2.244731 0.000145 1.446482 18 8 0 1.925663 1.166261 -0.250903 19 8 0 1.925789 -1.166094 -0.250842 20 6 0 1.066264 -0.672217 -1.247883 21 1 0 0.572237 -1.449326 -1.789234 22 6 0 1.066189 0.672241 -1.247914 23 1 0 0.572071 1.449269 -1.789299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089074 0.000000 3 C 1.341528 2.128265 0.000000 4 C 2.439764 3.444653 1.461757 0.000000 5 C 2.840930 3.929868 2.439764 1.341528 0.000000 6 H 3.929868 5.018701 3.444653 2.128266 1.089075 7 C 1.499205 2.190543 2.502350 2.918352 2.574927 8 H 2.122378 2.501004 3.202881 3.685532 3.311513 9 H 2.131776 2.501788 3.226809 3.706850 3.318620 10 C 2.574926 3.541284 2.918351 2.502351 1.499206 11 H 3.311597 4.203653 3.685630 3.202939 2.122382 12 H 3.318533 4.205435 3.706751 3.226750 2.131769 13 H 2.129487 2.495586 1.087365 2.181239 3.388745 14 H 3.388746 4.301586 2.181240 1.087365 2.129487 15 C 4.376927 4.839731 4.890325 4.890201 4.376688 16 H 5.409347 5.790677 5.903537 5.903414 5.409118 17 H 4.255346 4.725656 4.963581 4.963415 4.254993 18 O 4.427170 5.141241 4.559181 4.168463 3.601758 19 O 3.601944 3.837600 4.168705 4.559247 4.427069 20 C 3.213286 3.632725 3.326490 3.609830 3.760994 21 H 3.064374 3.254658 3.090521 3.713334 4.198365 22 C 3.760926 4.465868 3.609714 3.326384 3.213318 23 H 4.198183 5.013946 3.713040 3.090326 3.064508 6 7 8 9 10 6 H 0.000000 7 C 3.541286 0.000000 8 H 4.203556 1.113493 0.000000 9 H 4.205535 1.109734 1.773398 0.000000 10 C 2.190543 1.542674 2.179173 2.178075 0.000000 11 H 2.500952 2.179169 2.274573 2.885070 1.113489 12 H 2.501834 2.178077 2.885164 2.276893 1.109736 13 H 4.301585 3.500906 4.117845 4.142290 4.003711 14 H 2.495586 4.003712 4.745511 4.767408 3.500906 15 C 4.839325 3.690895 2.865667 4.540811 3.690822 16 H 5.790272 4.764478 3.876360 5.574311 4.764417 17 H 4.725078 3.244806 2.388681 3.907225 3.244626 18 O 3.837288 3.855574 3.401150 4.835955 3.356687 19 O 5.141048 3.356536 2.502277 4.251364 3.855432 20 C 4.465933 3.389657 2.941865 4.447129 3.683009 21 H 5.014168 3.675570 3.338438 4.669898 4.240583 22 C 3.632765 3.682989 3.422480 4.779034 3.389848 23 H 3.254898 4.240593 4.211865 5.330096 3.675892 11 12 13 14 15 11 H 0.000000 12 H 1.773397 0.000000 13 H 4.745629 4.767290 0.000000 14 H 4.117895 4.142239 2.445990 0.000000 15 C 2.865582 4.540802 5.681768 5.681569 0.000000 16 H 3.876299 5.574320 6.629276 6.629069 1.097950 17 H 2.388327 3.907103 5.871734 5.871483 1.097054 18 O 2.502623 4.251632 5.351809 4.789107 1.457233 19 O 3.401017 4.835809 4.789485 5.351886 1.457233 20 C 3.422636 4.779057 3.820130 4.228691 2.290549 21 H 4.211983 5.330049 3.304407 4.243779 3.262200 22 C 2.942296 4.447384 4.228549 3.819947 2.290548 23 H 3.339057 4.670311 4.243373 3.304074 3.262200 16 17 18 19 20 16 H 0.000000 17 H 1.863396 0.000000 18 O 2.083443 2.083926 0.000000 19 O 2.083444 2.083926 2.332355 0.000000 20 C 2.979972 3.016697 2.261092 1.405983 0.000000 21 H 3.886332 3.920212 3.322577 2.068568 1.068186 22 C 2.979972 3.016695 1.405981 2.261093 1.344458 23 H 3.886335 3.920208 2.068566 3.322578 2.244563 21 22 23 21 H 0.000000 22 C 2.244563 0.000000 23 H 2.898595 1.068187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624127 0.8395552 0.8082471 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4268190621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.574475045181E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493003 0.000003312 0.000051474 2 1 -0.000042677 0.000000501 0.000005450 3 6 -0.000653586 -0.000002709 0.000151617 4 6 -0.000653377 0.000002579 0.000151440 5 6 -0.000492829 -0.000003354 0.000051238 6 1 -0.000042639 -0.000000501 0.000005408 7 6 -0.000279490 -0.000002566 -0.000083208 8 1 -0.000027313 0.000001628 -0.000022975 9 1 -0.000006548 0.000000611 -0.000003571 10 6 -0.000279846 0.000002588 -0.000083020 11 1 -0.000027319 -0.000001569 -0.000022878 12 1 -0.000006672 -0.000000632 -0.000003543 13 1 -0.000065610 0.000000804 0.000022286 14 1 -0.000065572 -0.000000815 0.000022241 15 6 0.000607880 -0.000000033 -0.000117405 16 1 0.000050032 -0.000000005 -0.000013358 17 1 0.000053642 -0.000000005 -0.000008331 18 8 0.000772407 -0.000001021 -0.000125686 19 8 0.000772329 0.000001040 -0.000125816 20 6 0.000411351 -0.000001037 0.000062284 21 1 0.000028725 0.000000681 0.000012000 22 6 0.000411385 0.000001167 0.000062342 23 1 0.000028730 -0.000000665 0.000012012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772407 RMS 0.000226481 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003037597 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27631 # 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 -1.625787 -1.420520 0.357217 2 1 0 -1.624525 -2.509403 0.377492 3 6 0 -2.216458 -0.730749 -0.630195 4 6 0 -2.216370 0.731008 -0.629990 5 6 0 -1.625655 1.420430 0.357639 6 1 0 -1.624260 2.509307 0.378219 7 6 0 -0.911924 -0.771589 1.504769 8 1 0 0.139840 -1.137213 1.500624 9 1 0 -1.356161 -1.138903 2.453058 10 6 0 -0.911935 0.771090 1.505050 11 1 0 0.139821 1.136727 1.501191 12 1 0 -1.356318 1.138054 2.453407 13 1 0 -2.725284 -1.222708 -1.455706 14 1 0 -2.725105 1.223260 -1.455382 15 6 0 2.537423 0.000132 0.383150 16 1 0 3.613323 0.000184 0.164291 17 1 0 2.259074 0.000143 1.444307 18 8 0 1.937854 1.166264 -0.252639 19 8 0 1.937978 -1.166097 -0.252581 20 6 0 1.074597 -0.672214 -1.246237 21 1 0 0.578646 -1.449307 -1.785889 22 6 0 1.074523 0.672241 -1.246266 23 1 0 0.578482 1.449255 -1.785951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 C 1.341514 2.128245 0.000000 4 C 2.439762 3.444642 1.461757 0.000000 5 C 2.840950 3.929883 2.439761 1.341514 0.000000 6 H 3.929883 5.018709 3.444642 2.128245 1.089072 7 C 1.499196 2.190559 2.502309 2.918317 2.574930 8 H 2.122518 2.501463 3.202771 3.685308 3.311333 9 H 2.131796 2.501653 3.226941 3.706981 3.318673 10 C 2.574929 3.541300 2.918316 2.502309 1.499196 11 H 3.311429 4.203556 3.685420 3.202839 2.122523 12 H 3.318573 4.205390 3.706868 3.226874 2.131788 13 H 2.129487 2.495569 1.087381 2.181240 3.388744 14 H 3.388745 4.301567 2.181240 1.087380 2.129487 15 C 4.399005 4.860001 4.915326 4.915199 4.398762 16 H 5.431749 5.811930 5.928897 5.928769 5.431516 17 H 4.276938 4.745341 4.986798 4.986630 4.276585 18 O 4.445551 5.157339 4.582523 4.193975 3.624312 19 O 3.624502 3.859131 4.194218 4.582582 4.445444 20 C 3.228483 3.646508 3.348728 3.630325 3.773981 21 H 3.074616 3.264657 3.108788 3.728537 4.205834 22 C 3.773921 4.477087 3.630217 3.348616 3.228507 23 H 4.205660 5.020427 3.728253 3.108588 3.074740 6 7 8 9 10 6 H 0.000000 7 C 3.541301 0.000000 8 H 4.203445 1.113510 0.000000 9 H 4.205504 1.109738 1.773458 0.000000 10 C 2.190560 1.542679 2.178961 2.178102 0.000000 11 H 2.501404 2.178957 2.273940 2.884875 1.113506 12 H 2.501705 2.178104 2.884983 2.276957 1.109739 13 H 4.301566 3.500885 4.117783 4.142458 4.003691 14 H 2.495570 4.003692 4.745284 4.767570 3.500886 15 C 4.859587 3.708311 2.879358 4.554329 3.708248 16 H 5.811517 4.782298 3.891599 5.588537 4.782247 17 H 4.744758 3.264116 2.405806 3.922363 3.263946 18 O 3.858808 3.868462 3.407755 4.846146 3.371488 19 O 5.157135 3.371329 2.511546 4.262931 3.868328 20 C 4.477137 3.394728 2.938578 4.450974 3.687684 21 H 5.020635 3.675531 3.330334 4.669958 4.240550 22 C 3.646531 3.687656 3.419527 4.782621 3.394926 23 H 3.264876 4.240553 4.205211 5.330159 3.675858 11 12 13 14 15 11 H 0.000000 12 H 1.773457 0.000000 13 H 4.745419 4.767435 0.000000 14 H 4.117841 4.142399 2.445969 0.000000 15 C 2.879298 4.554344 5.707259 5.707052 0.000000 16 H 3.891560 5.588571 6.655659 6.655443 1.097934 17 H 2.405471 3.922268 5.894851 5.894595 1.097057 18 O 2.511914 4.263221 5.375818 4.815914 1.457249 19 O 3.407651 4.846016 4.816299 5.375882 1.457250 20 C 3.419712 4.782654 3.845259 4.251388 2.290591 21 H 4.205357 5.330117 3.328111 4.262232 3.262270 22 C 2.939036 4.451241 4.251262 3.845064 2.290590 23 H 3.330975 4.670380 4.261844 3.327767 3.262270 16 17 18 19 20 16 H 0.000000 17 H 1.863446 0.000000 18 O 2.083451 2.083902 0.000000 19 O 2.083452 2.083902 2.332362 0.000000 20 C 2.981080 3.015639 2.261073 1.405952 0.000000 21 H 3.887607 3.919045 3.322576 2.068581 1.068206 22 C 2.981080 3.015637 1.405950 2.261074 1.344455 23 H 3.887610 3.919041 2.068579 3.322577 2.244560 21 22 23 21 H 0.000000 22 C 2.244560 0.000000 23 H 2.898561 1.068207 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654718 0.8322703 0.8008633 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9865977856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.575797148250E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 -0.000439667 0.000005177 0.000029415 2 1 -0.000037692 0.000000653 0.000003430 3 6 -0.000608622 -0.000003924 0.000138603 4 6 -0.000608402 0.000003794 0.000138418 5 6 -0.000439481 -0.000005216 0.000029160 6 1 -0.000037652 -0.000000653 0.000003384 7 6 -0.000223937 -0.000003119 -0.000107281 8 1 -0.000023562 0.000001638 -0.000025071 9 1 -0.000001501 0.000000838 -0.000006477 10 6 -0.000224297 0.000003131 -0.000107083 11 1 -0.000023558 -0.000001576 -0.000024970 12 1 -0.000001631 -0.000000857 -0.000006439 13 1 -0.000061801 0.000001041 0.000022302 14 1 -0.000061762 -0.000001050 0.000022251 15 6 0.000569993 -0.000000035 -0.000114562 16 1 0.000045748 -0.000000005 -0.000016364 17 1 0.000053865 -0.000000005 -0.000007639 18 8 0.000690115 -0.000001784 -0.000092232 19 8 0.000690026 0.000001805 -0.000092355 20 6 0.000348529 -0.000001021 0.000091557 21 1 0.000023360 0.000000938 0.000015164 22 6 0.000348563 0.000001153 0.000091616 23 1 0.000023367 -0.000000922 0.000015176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690115 RMS 0.000204254 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004184257 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53395 # 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 -1.635903 -1.420529 0.357736 2 1 0 -1.634898 -2.509407 0.378185 3 6 0 -2.230856 -0.730751 -0.627080 4 6 0 -2.230763 0.731006 -0.626879 5 6 0 -1.635765 1.420438 0.358153 6 1 0 -1.634619 2.509310 0.378900 7 6 0 -0.916758 -0.771591 1.501971 8 1 0 0.135103 -1.136915 1.493029 9 1 0 -1.356566 -1.138931 2.452317 10 6 0 -0.916777 0.771093 1.502256 11 1 0 0.135072 1.136443 1.493625 12 1 0 -1.356756 1.138073 2.452664 13 1 0 -2.743386 -1.222701 -1.450322 14 1 0 -2.743193 1.223249 -1.450009 15 6 0 2.550886 0.000131 0.380479 16 1 0 3.626284 0.000183 0.159226 17 1 0 2.274787 0.000142 1.442225 18 8 0 1.949877 1.166265 -0.253987 19 8 0 1.950000 -1.166097 -0.253930 20 6 0 1.082340 -0.672210 -1.243815 21 1 0 0.584207 -1.449287 -1.781521 22 6 0 1.082266 0.672241 -1.243843 23 1 0 0.584044 1.449240 -1.781579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.341502 2.128225 0.000000 4 C 2.439761 3.444632 1.461757 0.000000 5 C 2.840967 3.929896 2.439760 1.341502 0.000000 6 H 3.929896 5.018716 3.444631 2.128225 1.089070 7 C 1.499187 2.190576 2.502275 2.918289 2.574933 8 H 2.122685 2.501902 3.202749 3.685169 3.311189 9 H 2.131805 2.501538 3.227023 3.707066 3.318711 10 C 2.574932 3.541315 2.918289 2.502276 1.499188 11 H 3.311299 4.203477 3.685298 3.202826 2.122690 12 H 3.318598 4.205346 3.706936 3.226946 2.131796 13 H 2.129491 2.495556 1.087396 2.181241 3.388744 14 H 3.388746 4.301550 2.181242 1.087396 2.129491 15 C 4.421312 4.880427 4.941096 4.940964 4.421065 16 H 5.454213 5.833183 5.954716 5.954584 5.453976 17 H 4.299757 4.766093 5.011691 5.011521 4.299403 18 O 4.463578 5.173086 4.606127 4.219746 3.646388 19 O 3.646583 3.880147 4.219991 4.606178 4.463465 20 C 3.242498 3.659174 3.370617 3.650517 3.785970 21 H 3.083202 3.273012 3.126277 3.743118 4.212101 22 C 3.785919 4.487408 3.650419 3.370499 3.242512 23 H 4.211937 5.025850 3.742846 3.126073 3.083316 6 7 8 9 10 6 H 0.000000 7 C 3.541316 0.000000 8 H 4.203350 1.113532 0.000000 9 H 4.205476 1.109742 1.773504 0.000000 10 C 2.190576 1.542684 2.178768 2.178123 0.000000 11 H 2.501836 2.178763 2.273357 2.884684 1.113527 12 H 2.501599 2.178126 2.884807 2.277004 1.109744 13 H 4.301549 3.500872 4.117813 4.142569 4.003677 14 H 2.495556 4.003678 4.745149 4.767680 3.500873 15 C 4.880004 3.725299 2.892516 4.567074 3.725246 16 H 5.832759 4.799774 3.906452 5.602200 4.799733 17 H 4.765505 3.284067 2.423576 3.937575 3.283908 18 O 3.879811 3.880241 3.413225 4.854954 3.385005 19 O 5.172870 3.384837 2.519240 4.272925 3.880117 20 C 4.487442 3.397882 2.933177 4.452806 3.690596 21 H 5.026042 3.673348 3.319932 4.667794 4.238659 22 C 3.659178 3.690561 3.414766 4.784333 3.398088 23 H 3.273208 4.238655 4.196761 5.328271 3.673680 11 12 13 14 15 11 H 0.000000 12 H 1.773503 0.000000 13 H 4.745304 4.767526 0.000000 14 H 4.117879 4.142502 2.445949 0.000000 15 C 2.892482 4.567114 5.733801 5.733584 0.000000 16 H 3.906439 5.602262 6.682724 6.682497 1.097922 17 H 2.423262 3.937509 5.919817 5.919555 1.097058 18 O 2.519633 4.273240 5.400472 4.843411 1.457267 19 O 3.413151 4.854842 4.843803 5.400522 1.457267 20 C 3.414984 4.784378 3.870641 4.274340 2.290634 21 H 4.196939 5.328235 3.351703 4.280647 3.262343 22 C 2.933664 4.453088 4.274231 3.870433 2.290633 23 H 3.320599 4.668228 4.280280 3.351346 3.262342 16 17 18 19 20 16 H 0.000000 17 H 1.863500 0.000000 18 O 2.083467 2.083877 0.000000 19 O 2.083468 2.083877 2.332363 0.000000 20 C 2.981995 3.014764 2.261056 1.405927 0.000000 21 H 3.888663 3.918092 3.322579 2.068603 1.068228 22 C 2.981995 3.014761 1.405925 2.261056 1.344451 23 H 3.888665 3.918088 2.068602 3.322579 2.244557 21 22 23 21 H 0.000000 22 C 2.244558 0.000000 23 H 2.898526 1.068229 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691199 0.8252734 0.7936478 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5695977265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000318 0.000000 -0.000039 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.576997900063E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-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 -0.000393184 0.000007192 0.000011427 2 1 -0.000033408 0.000000830 0.000001825 3 6 -0.000566581 -0.000005250 0.000127969 4 6 -0.000566345 0.000005118 0.000127775 5 6 -0.000392983 -0.000007232 0.000011151 6 1 -0.000033365 -0.000000830 0.000001776 7 6 -0.000176892 -0.000003746 -0.000126447 8 1 -0.000020664 0.000001691 -0.000026645 9 1 0.000002813 0.000001077 -0.000009130 10 6 -0.000177250 0.000003744 -0.000126245 11 1 -0.000020647 -0.000001627 -0.000026543 12 1 0.000002677 -0.000001092 -0.000009081 13 1 -0.000057988 0.000001307 0.000022496 14 1 -0.000057950 -0.000001314 0.000022439 15 6 0.000532613 -0.000000034 -0.000110517 16 1 0.000041208 -0.000000005 -0.000018246 17 1 0.000053325 -0.000000004 -0.000007589 18 8 0.000617796 -0.000002674 -0.000065185 19 8 0.000617699 0.000002695 -0.000065305 20 6 0.000295539 -0.000000996 0.000114319 21 1 0.000019002 0.000001222 0.000017682 22 6 0.000295576 0.000001133 0.000114380 23 1 0.000019009 -0.000001205 0.000017694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617796 RMS 0.000185167 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005676523 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.79160 # 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 -1.645804 -1.420537 0.357903 2 1 0 -1.644986 -2.509410 0.378493 3 6 0 -2.245568 -0.730753 -0.623974 4 6 0 -2.245469 0.731005 -0.623779 5 6 0 -1.645659 1.420444 0.358313 6 1 0 -1.644692 2.509312 0.379194 7 6 0 -0.920888 -0.771593 1.498476 8 1 0 0.131039 -1.136640 1.484328 9 1 0 -1.355865 -1.138952 2.451043 10 6 0 -0.920917 0.771096 1.498767 11 1 0 0.130995 1.136183 1.484955 12 1 0 -1.356092 1.138083 2.451389 13 1 0 -2.762204 -1.222695 -1.444672 14 1 0 -2.761994 1.223237 -1.444371 15 6 0 2.564656 0.000130 0.377691 16 1 0 3.639370 0.000181 0.153185 17 1 0 2.291653 0.000140 1.440240 18 8 0 1.961696 1.166263 -0.254964 19 8 0 1.961816 -1.166095 -0.254910 20 6 0 1.089499 -0.672206 -1.240665 21 1 0 0.588951 -1.449266 -1.776194 22 6 0 1.089426 0.672241 -1.240691 23 1 0 0.588790 1.449224 -1.776249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089068 0.000000 3 C 1.341493 2.128206 0.000000 4 C 2.439761 3.444622 1.461758 0.000000 5 C 2.840982 3.929907 2.439760 1.341493 0.000000 6 H 3.929907 5.018723 3.444622 2.128207 1.089068 7 C 1.499180 2.190591 2.502248 2.918267 2.574936 8 H 2.122875 2.502326 3.202803 3.685106 3.311080 9 H 2.131804 2.501442 3.227062 3.707110 3.318736 10 C 2.574934 3.541329 2.918267 2.502248 1.499180 11 H 3.311205 4.203418 3.685253 3.202891 2.122882 12 H 3.318607 4.205302 3.706963 3.226974 2.131794 13 H 2.129499 2.495544 1.087411 2.181243 3.388747 14 H 3.388749 4.301534 2.181244 1.087411 2.129499 15 C 4.443721 4.900906 4.967472 4.967336 4.443470 16 H 5.476624 5.854334 5.980864 5.980727 5.476382 17 H 4.323580 4.787722 5.038012 5.037838 4.323223 18 O 4.481205 5.188449 4.629893 4.245670 3.667933 19 O 3.668134 3.900605 4.245918 4.629936 4.481084 20 C 3.255349 3.670749 3.392110 3.670362 3.796974 21 H 3.090198 3.279795 3.142988 3.757070 4.217208 22 C 3.796934 4.496851 3.670275 3.391985 3.255352 23 H 4.217054 5.030254 3.756811 3.142778 3.090299 6 7 8 9 10 6 H 0.000000 7 C 3.541331 0.000000 8 H 4.203274 1.113557 0.000000 9 H 4.205450 1.109748 1.773535 0.000000 10 C 2.190591 1.542689 2.178595 2.178139 0.000000 11 H 2.502250 2.178589 2.272824 2.884496 1.113552 12 H 2.501510 2.178142 2.884636 2.277034 1.109750 13 H 4.301534 3.500865 4.117924 4.142631 4.003669 14 H 2.495545 4.003670 4.745097 4.767745 3.500866 15 C 4.900471 3.741755 2.905062 4.578950 3.741713 16 H 5.853899 4.816783 3.920803 5.615171 4.816754 17 H 4.787126 3.304449 2.441816 3.952675 3.304301 18 O 3.900253 3.890904 3.417574 4.862376 3.397233 19 O 5.188219 3.397055 2.525384 4.281347 3.890790 20 C 4.496866 3.399181 2.925737 4.452681 3.691799 21 H 5.030427 3.669104 3.307329 4.663490 4.234983 22 C 3.670731 3.691755 3.408268 4.784221 3.399395 23 H 3.279964 4.234972 4.186597 5.324503 3.669442 11 12 13 14 15 11 H 0.000000 12 H 1.773534 0.000000 13 H 4.745273 4.767568 0.000000 14 H 4.117999 4.142555 2.445932 0.000000 15 C 2.905057 4.579019 5.761227 5.760999 0.000000 16 H 3.920817 5.615264 6.710343 6.710105 1.097913 17 H 2.441524 3.952642 5.946386 5.946116 1.097060 18 O 2.525805 4.281688 5.425657 4.871466 1.457285 19 O 3.417532 4.862284 4.871868 5.425690 1.457286 20 C 3.408520 4.784279 3.896186 4.297464 2.290677 21 H 4.186809 5.324474 3.375126 4.298978 3.262419 22 C 2.926258 4.452979 4.297376 3.895962 2.290676 23 H 3.308024 4.663936 4.298634 3.374755 3.262419 16 17 18 19 20 16 H 0.000000 17 H 1.863559 0.000000 18 O 2.083488 2.083851 0.000000 19 O 2.083489 2.083850 2.332359 0.000000 20 C 2.982744 3.014047 2.261041 1.405908 0.000000 21 H 3.889531 3.917323 3.322584 2.068635 1.068251 22 C 2.982745 3.014044 1.405906 2.261041 1.344447 23 H 3.889534 3.917319 2.068633 3.322585 2.244555 21 22 23 21 H 0.000000 22 C 2.244555 0.000000 23 H 2.898490 1.068252 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733343 0.8185747 0.7866208 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1765334485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.578094396565E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 -0.000352615 0.000009291 -0.000003004 2 1 -0.000029698 0.000001023 0.000000564 3 6 -0.000527188 -0.000006649 0.000119436 4 6 -0.000526939 0.000006514 0.000119232 5 6 -0.000352397 -0.000009333 -0.000003305 6 1 -0.000029653 -0.000001023 0.000000511 7 6 -0.000137721 -0.000004407 -0.000140972 8 1 -0.000018511 0.000001764 -0.000027667 9 1 0.000006380 0.000001319 -0.000011513 10 6 -0.000138070 0.000004391 -0.000140767 11 1 -0.000018481 -0.000001697 -0.000027565 12 1 0.000006241 -0.000001332 -0.000011451 13 1 -0.000054180 0.000001593 0.000022817 14 1 -0.000054142 -0.000001597 0.000022754 15 6 0.000495934 -0.000000033 -0.000105596 16 1 0.000036566 -0.000000005 -0.000019214 17 1 0.000052155 -0.000000004 -0.000007998 18 8 0.000554180 -0.000003621 -0.000043652 19 8 0.000554078 0.000003645 -0.000043776 20 6 0.000251454 -0.000000964 0.000130986 21 1 0.000015554 0.000001512 0.000019560 22 6 0.000251492 0.000001110 0.000131049 23 1 0.000015561 -0.000001494 0.000019572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554180 RMS 0.000168690 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007509312 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.04926 # 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 -1.655473 -1.420544 0.357745 2 1 0 -1.654780 -2.509414 0.378446 3 6 0 -2.260528 -0.730755 -0.620868 4 6 0 -2.260422 0.731004 -0.620679 5 6 0 -1.655321 1.420450 0.358147 6 1 0 -1.654468 2.509314 0.379131 7 6 0 -0.924342 -0.771594 1.494332 8 1 0 0.127613 -1.136390 1.474602 9 1 0 -1.354115 -1.138965 2.449261 10 6 0 -0.924381 0.771098 1.494629 11 1 0 0.127556 1.135949 1.475264 12 1 0 -1.354381 1.138084 2.449606 13 1 0 -2.781634 -1.222690 -1.438759 14 1 0 -2.781407 1.223226 -1.438473 15 6 0 2.578627 0.000129 0.374823 16 1 0 3.652492 0.000179 0.146329 17 1 0 2.309447 0.000138 1.438349 18 8 0 1.973284 1.166260 -0.255602 19 8 0 1.973403 -1.166092 -0.255551 20 6 0 1.096110 -0.672202 -1.236859 21 1 0 0.592948 -1.449243 -1.770008 22 6 0 1.096038 0.672241 -1.236884 23 1 0 0.592789 1.449208 -1.770059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089067 0.000000 3 C 1.341486 2.128189 0.000000 4 C 2.439761 3.444613 1.461759 0.000000 5 C 2.840994 3.929916 2.439760 1.341486 0.000000 6 H 3.929917 5.018728 3.444613 2.128189 1.089067 7 C 1.499173 2.190607 2.502226 2.918250 2.574938 8 H 2.123089 2.502734 3.202929 3.685114 3.311004 9 H 2.131794 2.501361 3.227060 3.707116 3.318748 10 C 2.574936 3.541342 2.918250 2.502227 1.499173 11 H 3.311147 4.203379 3.685281 3.203029 2.123097 12 H 3.318601 4.205256 3.706949 3.226960 2.131782 13 H 2.129510 2.495535 1.087426 2.181246 3.388752 14 H 3.388753 4.301521 2.181246 1.087426 2.129509 15 C 4.466117 4.921336 4.994299 4.994156 4.465860 16 H 5.498877 5.875293 6.007218 6.007076 5.498628 17 H 4.348176 4.810025 5.065497 5.065319 4.347816 18 O 4.498403 5.203407 4.653736 4.271650 3.688912 19 O 3.689121 3.920481 4.271902 4.653768 4.498272 20 C 3.267106 3.681298 3.413194 3.689847 3.807047 21 H 3.095731 3.285132 3.158967 3.770431 4.221243 22 C 3.807020 4.505465 3.689771 3.413061 3.267096 23 H 4.221103 5.033719 3.770186 3.158751 3.095818 6 7 8 9 10 6 H 0.000000 7 C 3.541345 0.000000 8 H 4.203216 1.113586 0.000000 9 H 4.205424 1.109754 1.773551 0.000000 10 C 2.190607 1.542693 2.178440 2.178150 0.000000 11 H 2.502648 2.178434 2.272339 2.884311 1.113581 12 H 2.501438 2.178153 2.884470 2.277049 1.109756 13 H 4.301520 3.500863 4.118110 4.142647 4.003666 14 H 2.495535 4.003667 4.745122 4.767765 3.500864 15 C 4.920886 3.757612 2.916961 4.589912 3.757582 16 H 5.874843 4.833235 3.934574 5.627367 4.833218 17 H 4.809421 3.325071 2.460368 3.967516 3.324935 18 O 3.920111 3.900486 3.420863 4.868463 3.408214 19 O 5.203160 3.408026 2.530069 4.288253 3.900382 20 C 4.505458 3.398752 2.916416 4.450725 3.691413 21 H 5.033870 3.662962 3.292705 4.657205 4.229664 22 C 3.681254 3.691360 3.400168 4.782403 3.398974 23 H 3.285271 4.229646 4.174869 5.318998 3.663308 11 12 13 14 15 11 H 0.000000 12 H 1.773551 0.000000 13 H 4.745323 4.767565 0.000000 14 H 4.118196 4.142560 2.445916 0.000000 15 C 2.916986 4.590013 5.789366 5.789125 0.000000 16 H 3.934618 5.627494 6.738390 6.738138 1.097905 17 H 2.460097 3.967518 5.974292 5.974014 1.097062 18 O 2.530520 4.288624 5.451256 4.899950 1.457305 19 O 3.420857 4.868392 4.900363 5.451271 1.457305 20 C 3.400459 4.782475 3.921823 4.320698 2.290722 21 H 4.175117 5.318974 3.398361 4.317207 3.262499 22 C 2.916973 4.451041 4.320632 3.921582 2.290720 23 H 3.293432 4.657664 4.316889 3.397972 3.262499 16 17 18 19 20 16 H 0.000000 17 H 1.863622 0.000000 18 O 2.083515 2.083822 0.000000 19 O 2.083516 2.083822 2.332352 0.000000 20 C 2.983353 3.013464 2.261027 1.405893 0.000000 21 H 3.890242 3.916712 3.322591 2.068674 1.068275 22 C 2.983354 3.013461 1.405891 2.261028 1.344443 23 H 3.890245 3.916707 2.068672 3.322592 2.244552 21 22 23 21 H 0.000000 22 C 2.244552 0.000000 23 H 2.898451 1.068276 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7780782 0.8121723 0.7797933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8070981789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000268 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.579100339935E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317156 0.000011399 -0.000014284 2 1 -0.000026471 0.000001219 -0.000000409 3 6 -0.000490071 -0.000008072 0.000112654 4 6 -0.000489810 0.000007930 0.000112442 5 6 -0.000316921 -0.000011443 -0.000014615 6 1 -0.000026423 -0.000001219 -0.000000468 7 6 -0.000105770 -0.000005060 -0.000151100 8 1 -0.000016983 0.000001834 -0.000028131 9 1 0.000009206 0.000001556 -0.000013593 10 6 -0.000106102 0.000005028 -0.000150898 11 1 -0.000016937 -0.000001769 -0.000028030 12 1 0.000009064 -0.000001565 -0.000013519 13 1 -0.000050378 0.000001883 0.000023198 14 1 -0.000050343 -0.000001885 0.000023129 15 6 0.000460097 -0.000000034 -0.000100036 16 1 0.000031986 -0.000000004 -0.000019451 17 1 0.000050459 -0.000000005 -0.000008673 18 8 0.000498086 -0.000004544 -0.000026841 19 8 0.000497984 0.000004574 -0.000026971 20 6 0.000215309 -0.000000926 0.000141955 21 1 0.000012909 0.000001784 0.000020803 22 6 0.000215347 0.000001083 0.000142022 23 1 0.000012915 -0.000001765 0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498086 RMS 0.000154317 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009623477 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.30693 # 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 -1.664906 -1.420550 0.357299 2 1 0 -1.664278 -2.509417 0.378082 3 6 0 -2.275679 -0.730758 -0.617746 4 6 0 -2.275564 0.731002 -0.617564 5 6 0 -1.664745 1.420454 0.357693 6 1 0 -1.663946 2.509316 0.378748 7 6 0 -0.927173 -0.771596 1.489602 8 1 0 0.124766 -1.136164 1.463963 9 1 0 -1.351411 -1.138970 2.447010 10 6 0 -0.927222 0.771101 1.489904 11 1 0 0.124696 1.135740 1.464663 12 1 0 -1.351720 1.138076 2.447352 13 1 0 -2.801576 -1.222686 -1.432588 14 1 0 -2.801329 1.223216 -1.432318 15 6 0 2.592706 0.000128 0.371906 16 1 0 3.665578 0.000177 0.138825 17 1 0 2.327946 0.000136 1.436544 18 8 0 1.984631 1.166256 -0.255936 19 8 0 1.984747 -1.166086 -0.255889 20 6 0 1.102235 -0.672197 -1.232490 21 1 0 0.596302 -1.449219 -1.763090 22 6 0 1.102165 0.672241 -1.232512 23 1 0 0.596146 1.449191 -1.763135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089065 0.000000 3 C 1.341481 2.128171 0.000000 4 C 2.439762 3.444604 1.461760 0.000000 5 C 2.841004 3.929924 2.439761 1.341481 0.000000 6 H 3.929925 5.018733 3.444604 2.128171 1.089066 7 C 1.499166 2.190621 2.502209 2.918237 2.574940 8 H 2.123324 2.503126 3.203124 3.685193 3.310963 9 H 2.131773 2.501295 3.227017 3.707084 3.318746 10 C 2.574938 3.541355 2.918237 2.502210 1.499167 11 H 3.311124 4.203362 3.685382 3.203237 2.123333 12 H 3.318581 4.205209 3.706895 3.226905 2.131760 13 H 2.129522 2.495526 1.087441 2.181249 3.388758 14 H 3.388759 4.301509 2.181250 1.087441 2.129522 15 C 4.488407 4.941636 5.021431 5.021282 4.488141 16 H 5.520893 5.895988 6.033672 6.033523 5.520637 17 H 4.373326 4.832810 5.093886 5.093705 4.372963 18 O 4.515168 5.217958 4.677586 4.297613 3.709326 19 O 3.709544 3.939777 4.297869 4.677606 4.515026 20 C 3.277885 3.690923 3.433896 3.708993 3.816287 21 H 3.099989 3.289203 3.174314 3.783279 4.224343 22 C 3.816275 4.513332 3.708931 3.433753 3.277859 23 H 4.224217 5.036359 3.783051 3.174090 3.100059 6 7 8 9 10 6 H 0.000000 7 C 3.541358 0.000000 8 H 4.203178 1.113617 0.000000 9 H 4.205398 1.109762 1.773552 0.000000 10 C 2.190621 1.542697 2.178305 2.178154 0.000000 11 H 2.503030 2.178297 2.271904 2.884129 1.113611 12 H 2.501381 2.178159 2.884308 2.277046 1.109764 13 H 4.301508 3.500866 4.118370 4.142616 4.003667 14 H 2.495526 4.003667 4.745224 4.767742 3.500866 15 C 4.941169 3.772843 2.928220 4.599963 3.772825 16 H 5.895521 4.849082 3.947736 5.638755 4.849078 17 H 4.832196 3.345771 2.479099 3.981994 3.345647 18 O 3.939384 3.909063 3.423199 4.873311 3.418040 19 O 5.217691 3.417841 2.533440 4.293757 3.908971 20 C 4.513299 3.396787 2.905439 4.447131 3.689612 21 H 5.036485 3.655154 3.276312 4.649170 4.222904 22 C 3.690849 3.689550 3.390666 4.779058 3.397019 23 H 3.289307 4.222878 4.161782 5.311956 3.655506 11 12 13 14 15 11 H 0.000000 12 H 1.773552 0.000000 13 H 4.745450 4.767517 0.000000 14 H 4.118467 4.142518 2.445902 0.000000 15 C 2.928276 4.600097 5.818054 5.817798 0.000000 16 H 3.947809 5.638918 6.766744 6.766476 1.097899 17 H 2.478850 3.982032 6.003267 6.002979 1.097064 18 O 2.533920 4.294159 5.477165 4.928745 1.457325 19 O 3.423228 4.873262 4.929170 5.477159 1.457325 20 C 3.390996 4.779145 3.947508 4.344000 2.290767 21 H 4.162068 5.311940 3.421422 4.335345 3.262582 22 C 2.906033 4.447466 4.343958 3.947247 2.290765 23 H 3.277072 4.649643 4.335056 3.421015 3.262581 16 17 18 19 20 16 H 0.000000 17 H 1.863688 0.000000 18 O 2.083545 2.083792 0.000000 19 O 2.083546 2.083792 2.332342 0.000000 20 C 2.983843 3.012995 2.261015 1.405882 0.000000 21 H 3.890821 3.916232 3.322601 2.068719 1.068301 22 C 2.983844 3.012992 1.405880 2.261016 1.344438 23 H 3.890823 3.916227 2.068717 3.322602 2.244549 21 22 23 21 H 0.000000 22 C 2.244549 0.000000 23 H 2.898410 1.068301 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833028 0.8060509 0.7731649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4599349270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580026271073E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-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 -0.000286088 0.000013433 -0.000022758 2 1 -0.000023650 0.000001410 -0.000001136 3 6 -0.000454818 -0.000009459 0.000107243 4 6 -0.000454544 0.000009314 0.000107024 5 6 -0.000285840 -0.000013482 -0.000023124 6 1 -0.000023600 -0.000001411 -0.000001198 7 6 -0.000080379 -0.000005670 -0.000157063 8 1 -0.000015954 0.000001892 -0.000028047 9 1 0.000011304 0.000001778 -0.000015331 10 6 -0.000080683 0.000005621 -0.000156866 11 1 -0.000015893 -0.000001829 -0.000027951 12 1 0.000011162 -0.000001781 -0.000015246 13 1 -0.000046582 0.000002165 0.000023568 14 1 -0.000046549 -0.000002164 0.000023491 15 6 0.000425172 -0.000000031 -0.000093999 16 1 0.000027616 -0.000000005 -0.000019106 17 1 0.000048308 -0.000000006 -0.000009434 18 8 0.000448461 -0.000005370 -0.000014068 19 8 0.000448357 0.000005406 -0.000014217 20 6 0.000186134 -0.000000885 0.000147635 21 1 0.000010946 0.000002018 0.000021427 22 6 0.000186166 0.000001054 0.000147715 23 1 0.000010954 -0.000001998 0.000021441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454818 RMS 0.000141580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011952364 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.56461 # 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 -1.674114 -1.420555 0.356609 2 1 0 -1.673494 -2.509420 0.377443 3 6 0 -2.290972 -0.730762 -0.614592 4 6 0 -2.290848 0.731001 -0.614418 5 6 0 -1.673943 1.420457 0.356992 6 1 0 -1.673138 2.509317 0.378087 7 6 0 -0.929458 -0.771597 1.484360 8 1 0 0.122416 -1.135963 1.452548 9 1 0 -1.347883 -1.138965 2.444336 10 6 0 -0.929518 0.771103 1.484669 11 1 0 0.122333 1.135555 1.453286 12 1 0 -1.348235 1.138059 2.444677 13 1 0 -2.821935 -1.222683 -1.426164 14 1 0 -2.821666 1.223207 -1.425913 15 6 0 2.606813 0.000127 0.368971 16 1 0 3.678571 0.000175 0.130838 17 1 0 2.346940 0.000134 1.434814 18 8 0 1.995741 1.166251 -0.256010 19 8 0 1.995855 -1.166080 -0.255966 20 6 0 1.107959 -0.672192 -1.227664 21 1 0 0.599146 -1.449192 -1.755586 22 6 0 1.107890 0.672242 -1.227683 23 1 0 0.598993 1.449173 -1.755626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089064 0.000000 3 C 1.341477 2.128154 0.000000 4 C 2.439764 3.444596 1.461762 0.000000 5 C 2.841013 3.929931 2.439763 1.341477 0.000000 6 H 3.929931 5.018737 3.444596 2.128154 1.089065 7 C 1.499160 2.190635 2.502197 2.918228 2.574941 8 H 2.123581 2.503503 3.203388 3.685342 3.310956 9 H 2.131743 2.501244 3.226932 3.707011 3.318729 10 C 2.574939 3.541368 2.918227 2.502198 1.499161 11 H 3.311136 4.203365 3.685553 3.203515 2.123590 12 H 3.318544 4.205158 3.706801 3.226806 2.131728 13 H 2.129537 2.495517 1.087455 2.181254 3.388765 14 H 3.388766 4.301499 2.181254 1.087455 2.129536 15 C 4.510524 4.961746 5.048752 5.048595 4.510249 16 H 5.542624 5.916374 6.060146 6.059989 5.542359 17 H 4.398836 4.855902 5.122939 5.122753 4.398468 18 O 4.531524 5.232123 4.701399 4.323511 3.729205 19 O 3.729434 3.958521 4.323772 4.701406 4.531369 20 C 3.287841 3.699765 3.454276 3.727856 3.824826 21 H 3.103208 3.292232 3.189168 3.795730 4.226678 22 C 3.824831 4.520564 3.727810 3.454123 3.287798 23 H 4.226570 5.038317 3.795520 3.188935 3.103258 6 7 8 9 10 6 H 0.000000 7 C 3.541370 0.000000 8 H 4.203159 1.113649 0.000000 9 H 4.205370 1.109771 1.773536 0.000000 10 C 2.190635 1.542701 2.178187 2.178153 0.000000 11 H 2.503396 2.178179 2.271519 2.883948 1.113643 12 H 2.501341 2.178158 2.884148 2.277024 1.109773 13 H 4.301498 3.500871 4.118702 4.142537 4.003671 14 H 2.495518 4.003671 4.745401 4.767674 3.500872 15 C 4.961260 3.787462 2.938890 4.609153 3.787456 16 H 5.915886 4.864318 3.960299 5.649349 4.864326 17 H 4.855276 3.366424 2.497907 3.996048 3.366312 18 O 3.958103 3.916751 3.424721 4.877060 3.426842 19 O 5.231833 3.426633 2.535686 4.298017 3.916669 20 C 4.520502 3.393528 2.893081 4.442142 3.686620 21 H 5.038415 3.645959 3.258452 4.639667 4.214947 22 C 3.699657 3.686549 3.380001 4.774413 3.393768 23 H 3.292296 4.214914 4.147582 5.303628 3.646318 11 12 13 14 15 11 H 0.000000 12 H 1.773537 0.000000 13 H 4.745655 4.767422 0.000000 14 H 4.118810 4.142429 2.445890 0.000000 15 C 2.938976 4.609322 5.847143 5.846872 0.000000 16 H 3.960402 5.649549 6.795308 6.795024 1.097894 17 H 2.497679 3.996125 6.033055 6.032756 1.097067 18 O 2.536197 4.298451 5.503297 4.957754 1.457345 19 O 3.424785 4.877035 4.958192 5.503269 1.457345 20 C 3.380370 4.774515 3.973225 4.367355 2.290812 21 H 4.147907 5.303619 3.444361 4.353430 3.262667 22 C 2.893714 4.442496 4.367340 3.972942 2.290810 23 H 3.259245 4.640154 4.353173 3.443933 3.262666 16 17 18 19 20 16 H 0.000000 17 H 1.863757 0.000000 18 O 2.083578 2.083760 0.000000 19 O 2.083579 2.083759 2.332331 0.000000 20 C 2.984233 3.012621 2.261004 1.405874 0.000000 21 H 3.891287 3.915863 3.322612 2.068769 1.068327 22 C 2.984234 3.012618 1.405871 2.261005 1.344433 23 H 3.891290 3.915858 2.068768 3.322612 2.244545 21 22 23 21 H 0.000000 22 C 2.244545 0.000000 23 H 2.898366 1.068327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889498 0.8001830 0.7667252 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1327169403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580879930213E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 -0.000258776 0.000015318 -0.000028729 2 1 -0.000021176 0.000001588 -0.000001651 3 6 -0.000421023 -0.000010759 0.000102831 4 6 -0.000420736 0.000010607 0.000102604 5 6 -0.000258513 -0.000015374 -0.000029125 6 1 -0.000021124 -0.000001589 -0.000001719 7 6 -0.000060878 -0.000006202 -0.000159092 8 1 -0.000015308 0.000001925 -0.000027444 9 1 0.000012705 0.000001973 -0.000016694 10 6 -0.000061150 0.000006138 -0.000158912 11 1 -0.000015234 -0.000001864 -0.000027355 12 1 0.000012567 -0.000001970 -0.000016601 13 1 -0.000042785 0.000002426 0.000023855 14 1 -0.000042755 -0.000002422 0.000023772 15 6 0.000391174 -0.000000036 -0.000087574 16 1 0.000023573 -0.000000005 -0.000018301 17 1 0.000045759 -0.000000006 -0.000010128 18 8 0.000404353 -0.000006034 -0.000004760 19 8 0.000404256 0.000006077 -0.000004928 20 6 0.000162959 -0.000000842 0.000148472 21 1 0.000009556 0.000002196 0.000021451 22 6 0.000162992 0.000001029 0.000148559 23 1 0.000009563 -0.000002174 0.000021468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421023 RMS 0.000130071 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014406146 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82231 # 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 -1.683124 -1.420560 0.355722 2 1 0 -1.682454 -2.509424 0.376575 3 6 0 -2.306374 -0.730766 -0.611384 4 6 0 -2.306240 0.730999 -0.611220 5 6 0 -1.682940 1.420459 0.356093 6 1 0 -1.682071 2.509318 0.377194 7 6 0 -0.931294 -0.771599 1.478694 8 1 0 0.120463 -1.135789 1.440505 9 1 0 -1.343681 -1.138950 2.441297 10 6 0 -0.931363 0.771105 1.479008 11 1 0 0.120369 1.135396 1.441282 12 1 0 -1.344077 1.138033 2.441635 13 1 0 -2.842625 -1.222683 -1.419494 14 1 0 -2.842331 1.223198 -1.419263 15 6 0 2.620888 0.000126 0.366041 16 1 0 3.691431 0.000173 0.122527 17 1 0 2.366238 0.000131 1.433146 18 8 0 2.006636 1.166245 -0.255870 19 8 0 2.006747 -1.166073 -0.255832 20 6 0 1.113385 -0.672186 -1.222498 21 1 0 0.601631 -1.449164 -1.747656 22 6 0 1.113317 0.672243 -1.222513 23 1 0 0.601480 1.449155 -1.747689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 C 1.341474 2.128136 0.000000 4 C 2.439766 3.444588 1.461765 0.000000 5 C 2.841020 3.929936 2.439765 1.341474 0.000000 6 H 3.929937 5.018742 3.444588 2.128137 1.089063 7 C 1.499155 2.190649 2.502187 2.918221 2.574942 8 H 2.123858 2.503863 3.203721 3.685560 3.310984 9 H 2.131701 2.501208 3.226803 3.706897 3.318697 10 C 2.574940 3.541379 2.918221 2.502188 1.499155 11 H 3.311184 4.203389 3.685794 3.203861 2.123869 12 H 3.318491 4.205105 3.706663 3.226663 2.131685 13 H 2.129552 2.495509 1.087469 2.181259 3.388772 14 H 3.388774 4.301489 2.181259 1.087469 2.129552 15 C 4.532435 4.981637 5.076167 5.076002 4.532150 16 H 5.564054 5.936435 6.086589 6.086423 5.563778 17 H 4.424538 4.879151 5.152439 5.152247 4.424164 18 O 4.547519 5.245943 4.725156 4.349322 3.748612 19 O 3.748854 3.976774 4.349589 4.725149 4.547350 20 C 3.297166 3.707990 3.474427 3.746521 3.832825 21 H 3.105660 3.294474 3.203702 3.807927 4.228447 22 C 3.832849 4.527297 3.746492 3.474262 3.297102 23 H 4.228359 5.039762 3.807737 3.203458 3.105688 6 7 8 9 10 6 H 0.000000 7 C 3.541382 0.000000 8 H 4.203161 1.113680 0.000000 9 H 4.205340 1.109781 1.773503 0.000000 10 C 2.190648 1.542704 2.178087 2.178145 0.000000 11 H 2.503744 2.178078 2.271185 2.883768 1.113674 12 H 2.501316 2.178150 2.883991 2.276983 1.109784 13 H 4.301488 3.500879 4.119106 4.142409 4.003677 14 H 2.495509 4.003677 4.745654 4.767559 3.500880 15 C 4.981127 3.801519 2.949051 4.617574 3.801525 16 H 5.935923 4.878976 3.972315 5.659209 4.878995 17 H 4.878511 3.386939 2.516719 4.009660 3.386839 18 O 3.976326 3.923695 3.425594 4.879883 3.434789 19 O 5.245627 3.434570 2.537034 4.301233 3.923623 20 C 4.527201 3.389252 2.879653 4.436038 3.682691 21 H 5.039827 3.635696 3.239459 4.629017 4.206070 22 C 3.707843 3.682612 3.368442 4.768728 3.389499 23 H 3.294492 4.206030 4.132540 5.294293 3.636060 11 12 13 14 15 11 H 0.000000 12 H 1.773504 0.000000 13 H 4.745936 4.767278 0.000000 14 H 4.119225 4.142289 2.445880 0.000000 15 C 2.949165 4.617778 5.876510 5.876221 0.000000 16 H 3.972446 5.659446 6.824008 6.823705 1.097889 17 H 2.516510 4.009777 6.063422 6.063112 1.097069 18 O 2.537573 4.301698 5.529587 4.986904 1.457365 19 O 3.425693 4.879882 4.987356 5.529534 1.457366 20 C 3.368850 4.768845 3.998984 4.390773 2.290856 21 H 4.132903 5.294292 3.467259 4.371525 3.262752 22 C 2.880323 4.436409 4.390788 3.998677 2.290855 23 H 3.240285 4.629517 4.371303 3.466808 3.262751 16 17 18 19 20 16 H 0.000000 17 H 1.863829 0.000000 18 O 2.083613 2.083726 0.000000 19 O 2.083614 2.083726 2.332319 0.000000 20 C 2.984540 3.012324 2.260994 1.405867 0.000000 21 H 3.891661 3.915584 3.322623 2.068823 1.068353 22 C 2.984540 3.012320 1.405865 2.260995 1.344429 23 H 3.891664 3.915579 2.068821 3.322624 2.244540 21 22 23 21 H 0.000000 22 C 2.244541 0.000000 23 H 2.898319 1.068353 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949536 0.7945313 0.7604546 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8223063907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.581666716284E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234644 0.000016992 -0.000032467 2 1 -0.000018995 0.000001745 -0.000001982 3 6 -0.000388307 -0.000011938 0.000099054 4 6 -0.000388014 0.000011780 0.000098825 5 6 -0.000234367 -0.000017057 -0.000032899 6 1 -0.000018943 -0.000001747 -0.000002055 7 6 -0.000046593 -0.000006633 -0.000157453 8 1 -0.000014938 0.000001929 -0.000026365 9 1 0.000013455 0.000002133 -0.000017661 10 6 -0.000046819 0.000006557 -0.000157298 11 1 -0.000014852 -0.000001873 -0.000026284 12 1 0.000013325 -0.000002124 -0.000017560 13 1 -0.000038986 0.000002655 0.000024000 14 1 -0.000038960 -0.000002648 0.000023913 15 6 0.000358075 -0.000000037 -0.000080829 16 1 0.000019940 -0.000000003 -0.000017133 17 1 0.000042858 -0.000000008 -0.000010639 18 8 0.000364933 -0.000006495 0.000001597 19 8 0.000364842 0.000006541 0.000001400 20 6 0.000144853 -0.000000797 0.000144944 21 1 0.000008625 0.000002306 0.000020914 22 6 0.000144882 0.000001004 0.000145044 23 1 0.000008632 -0.000002283 0.000020935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388307 RMS 0.000119447 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016981156 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.08003 # 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 -1.691973 -1.420565 0.354689 2 1 0 -1.691198 -2.509427 0.375528 3 6 0 -2.321862 -0.730770 -0.608103 4 6 0 -2.321716 0.730997 -0.607949 5 6 0 -1.691775 1.420461 0.355046 6 1 0 -1.690784 2.509319 0.376118 7 6 0 -0.932787 -0.771600 1.472692 8 1 0 0.118796 -1.135640 1.427987 9 1 0 -1.338970 -1.138923 2.437954 10 6 0 -0.932865 0.771107 1.473011 11 1 0 0.118693 1.135261 1.428802 12 1 0 -1.339409 1.137996 2.438289 13 1 0 -2.863572 -1.222683 -1.412584 14 1 0 -2.863252 1.223189 -1.412376 15 6 0 2.634886 0.000124 0.363139 16 1 0 3.704139 0.000171 0.114044 17 1 0 2.385668 0.000127 1.431528 18 8 0 2.017348 1.166240 -0.255566 19 8 0 2.017456 -1.166066 -0.255534 20 6 0 1.118627 -0.672180 -1.217110 21 1 0 0.603921 -1.449133 -1.739466 22 6 0 1.118560 0.672245 -1.217122 23 1 0 0.603773 1.449137 -1.739489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089062 0.000000 3 C 1.341471 2.128118 0.000000 4 C 2.439768 3.444580 1.461768 0.000000 5 C 2.841025 3.929941 2.439767 1.341471 0.000000 6 H 3.929942 5.018746 3.444580 2.128119 1.089063 7 C 1.499149 2.190662 2.502180 2.918217 2.574942 8 H 2.124155 2.504204 3.204121 3.685847 3.311045 9 H 2.131648 2.501189 3.226628 3.706739 3.318648 10 C 2.574940 3.541390 2.918216 2.502181 1.499150 11 H 3.311265 4.203433 3.686104 3.204275 2.124167 12 H 3.318422 4.205049 3.706482 3.226475 2.131630 13 H 2.129567 2.495499 1.087482 2.181265 3.388781 14 H 3.388783 4.301481 2.181265 1.087482 2.129567 15 C 4.554134 5.001300 5.103613 5.103439 4.553835 16 H 5.585197 5.956184 6.112975 6.112799 5.584908 17 H 4.450293 4.902432 5.182196 5.181999 4.449911 18 O 4.563226 5.259479 4.748860 4.375052 3.767634 19 O 3.767892 3.994618 4.375325 4.748838 4.563039 20 C 3.306071 3.715789 3.494465 3.765095 3.840466 21 H 3.107641 3.296210 3.218111 3.820033 4.229867 22 C 3.840513 4.533687 3.765085 3.494287 3.305983 23 H 4.229802 5.040875 3.819866 3.217855 3.107643 6 7 8 9 10 6 H 0.000000 7 C 3.541393 0.000000 8 H 4.203182 1.113710 0.000000 9 H 4.205308 1.109794 1.773451 0.000000 10 C 2.190661 1.542708 2.178004 2.178131 0.000000 11 H 2.504074 2.177994 2.270901 2.883589 1.113704 12 H 2.501308 2.178136 2.883833 2.276920 1.109796 13 H 4.301480 3.500889 4.119580 4.142230 4.003685 14 H 2.495500 4.003685 4.745982 4.767395 3.500890 15 C 5.000765 3.815096 2.958812 4.625345 3.815111 16 H 5.955645 4.893122 3.983867 5.668425 4.893152 17 H 4.901776 3.407258 2.535486 4.022842 3.407168 18 O 3.994137 3.930063 3.426003 4.881977 3.442072 19 O 5.259134 3.441846 2.537731 4.303628 3.930000 20 C 4.533553 3.384260 2.865483 4.429123 3.678103 21 H 5.040904 3.624704 3.219687 4.617564 4.196568 22 C 3.715598 3.678017 3.356274 4.762286 3.384513 23 H 3.296175 4.196522 4.116938 5.284254 3.625071 11 12 13 14 15 11 H 0.000000 12 H 1.773453 0.000000 13 H 4.746291 4.767086 0.000000 14 H 4.119711 4.142098 2.445873 0.000000 15 C 2.958952 4.625583 5.906055 5.905748 0.000000 16 H 3.984023 5.668698 6.852795 6.852471 1.097885 17 H 2.535294 4.022999 6.094158 6.093836 1.097071 18 O 2.538295 4.304123 5.555990 5.016145 1.457386 19 O 3.426134 4.882001 5.016613 5.555910 1.457387 20 C 3.356718 4.762418 4.024819 4.414285 2.290900 21 H 4.117337 5.284261 3.490221 4.389714 3.262838 22 C 2.866187 4.429511 4.414333 4.024486 2.290898 23 H 3.220542 4.618073 4.389530 3.489744 3.262837 16 17 18 19 20 16 H 0.000000 17 H 1.863902 0.000000 18 O 2.083649 2.083691 0.000000 19 O 2.083650 2.083690 2.332306 0.000000 20 C 2.984778 3.012089 2.260985 1.405862 0.000000 21 H 3.891957 3.915378 3.322636 2.068879 1.068379 22 C 2.984779 3.012085 1.405859 2.260985 1.344425 23 H 3.891961 3.915372 2.068877 3.322637 2.244536 21 22 23 21 H 0.000000 22 C 2.244536 0.000000 23 H 2.898270 1.068380 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012437 0.7890512 0.7543270 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5249573336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.582390207540E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-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 -0.000213169 0.000018409 -0.000034239 2 1 -0.000017066 0.000001878 -0.000002152 3 6 -0.000356368 -0.000012952 0.000095590 4 6 -0.000356074 0.000012789 0.000095362 5 6 -0.000212884 -0.000018481 -0.000034706 6 1 -0.000017014 -0.000001882 -0.000002229 7 6 -0.000036811 -0.000006947 -0.000152474 8 1 -0.000014755 0.000001904 -0.000024866 9 1 0.000013615 0.000002254 -0.000018223 10 6 -0.000036986 0.000006861 -0.000152349 11 1 -0.000014660 -0.000001854 -0.000024798 12 1 0.000013498 -0.000002238 -0.000018121 13 1 -0.000035189 0.000002845 0.000023956 14 1 -0.000035168 -0.000002837 0.000023864 15 6 0.000325851 -0.000000039 -0.000073796 16 1 0.000016764 -0.000000004 -0.000015689 17 1 0.000039654 -0.000000009 -0.000010888 18 8 0.000329442 -0.000006726 0.000005456 19 8 0.000329359 0.000006778 0.000005224 20 6 0.000130908 -0.000000754 0.000137602 21 1 0.000008052 0.000002342 0.000019869 22 6 0.000130943 0.000000982 0.000137713 23 1 0.000008057 -0.000002318 0.000019894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356368 RMS 0.000109445 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019723043 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.33775 # 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 -1.700710 -1.420569 0.353563 2 1 0 -1.699775 -2.509431 0.374353 3 6 0 -2.337422 -0.730776 -0.604728 4 6 0 -2.337264 0.730995 -0.604586 5 6 0 -1.700496 1.420461 0.353904 6 1 0 -1.699328 2.509320 0.374910 7 6 0 -0.934054 -0.771601 1.466447 8 1 0 0.117300 -1.135517 1.415148 9 1 0 -1.333922 -1.138885 2.434374 10 6 0 -0.934139 0.771109 1.466770 11 1 0 0.117190 1.135150 1.415998 12 1 0 -1.334401 1.137950 2.434705 13 1 0 -2.884711 -1.222686 -1.405443 14 1 0 -2.884364 1.223181 -1.405260 15 6 0 2.648775 0.000122 0.360286 16 1 0 3.716691 0.000169 0.105536 17 1 0 2.405075 0.000121 1.429949 18 8 0 2.027921 1.166234 -0.255148 19 8 0 2.028027 -1.166059 -0.255124 20 6 0 1.123807 -0.672173 -1.211624 21 1 0 0.606186 -1.449101 -1.731184 22 6 0 1.123741 0.672249 -1.211631 23 1 0 0.606040 1.449120 -1.731195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089061 0.000000 3 C 1.341469 2.128100 0.000000 4 C 2.439770 3.444572 1.461772 0.000000 5 C 2.841030 3.929946 2.439769 1.341469 0.000000 6 H 3.929947 5.018751 3.444572 2.128100 1.089062 7 C 1.499143 2.190674 2.502174 2.918214 2.574942 8 H 2.124470 2.504527 3.204586 3.686200 3.311139 9 H 2.131584 2.501186 3.226408 3.706538 3.318582 10 C 2.574939 3.541401 2.918213 2.502176 1.499144 11 H 3.311378 4.203494 3.686480 3.204753 2.124483 12 H 3.318336 4.204990 3.706257 3.226241 2.131565 13 H 2.129582 2.495488 1.087495 2.181271 3.388790 14 H 3.388792 4.301473 2.181272 1.087495 2.129582 15 C 4.575634 5.020752 5.131045 5.130861 4.575321 16 H 5.606090 5.975656 6.139303 6.139116 5.605785 17 H 4.475985 4.925641 5.212044 5.211841 4.475595 18 O 4.578730 5.272809 4.772534 4.400725 3.786380 19 O 3.786655 4.012157 4.401004 4.772494 4.578524 20 C 3.314785 3.723367 3.514521 3.783700 3.847945 21 H 3.109462 3.297733 3.232603 3.832223 4.231165 22 C 3.848018 4.539898 3.783710 3.514329 3.314670 23 H 4.231126 5.041850 3.832081 3.232335 3.109432 6 7 8 9 10 6 H 0.000000 7 C 3.541404 0.000000 8 H 4.203221 1.113737 0.000000 9 H 4.205272 1.109808 1.773381 0.000000 10 C 2.190673 1.542710 2.177937 2.178109 0.000000 11 H 2.504385 2.177926 2.270667 2.883410 1.113731 12 H 2.501315 2.178116 2.883675 2.276835 1.109811 13 H 4.301472 3.500899 4.120121 4.142000 4.003693 14 H 2.495489 4.003694 4.746381 4.767181 3.500900 15 C 5.020188 3.828292 2.968296 4.632608 3.828315 16 H 5.975087 4.906846 3.995057 5.677114 4.906885 17 H 4.924968 3.427342 2.554175 4.035630 3.427262 18 O 4.011638 3.936038 3.426138 4.883553 3.448902 19 O 5.272431 3.448671 2.538035 4.305443 3.935983 20 C 4.539722 3.378867 2.850908 4.421714 3.673145 21 H 5.041837 3.613335 3.199491 4.605662 4.186745 22 C 3.723125 3.673054 3.343786 4.755383 3.379123 23 H 3.297639 4.186694 4.101059 5.273821 3.613700 11 12 13 14 15 11 H 0.000000 12 H 1.773383 0.000000 13 H 4.746718 4.766844 0.000000 14 H 4.120263 4.141857 2.445868 0.000000 15 C 2.968457 4.632878 5.935699 5.935373 0.000000 16 H 3.995234 5.677420 6.881637 6.881292 1.097880 17 H 2.553997 4.035824 6.125075 6.124741 1.097073 18 O 2.538619 4.305963 5.582479 5.045448 1.457407 19 O 3.426296 4.883601 5.045932 5.582371 1.457407 20 C 3.344262 4.755528 4.050783 4.437938 2.290941 21 H 4.101490 5.273835 3.513364 4.408090 3.262922 22 C 2.851640 4.422115 4.438021 4.050423 2.290939 23 H 3.200371 4.606176 4.407948 3.512862 3.262921 16 17 18 19 20 16 H 0.000000 17 H 1.863976 0.000000 18 O 2.083685 2.083655 0.000000 19 O 2.083686 2.083654 2.332293 0.000000 20 C 2.984963 3.011900 2.260976 1.405856 0.000000 21 H 3.892192 3.915228 3.322648 2.068936 1.068405 22 C 2.984963 3.011896 1.405853 2.260976 1.344421 23 H 3.892196 3.915222 2.068934 3.322649 2.244531 21 22 23 21 H 0.000000 22 C 2.244531 0.000000 23 H 2.898221 1.068406 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077450 0.7836938 0.7483121 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2365388892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583052705080E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193871 0.000019529 -0.000034319 2 1 -0.000015348 0.000001983 -0.000002183 3 6 -0.000325012 -0.000013779 0.000092154 4 6 -0.000324714 0.000013612 0.000091927 5 6 -0.000193589 -0.000019613 -0.000034812 6 1 -0.000015297 -0.000001988 -0.000002265 7 6 -0.000030778 -0.000007140 -0.000144550 8 1 -0.000014678 0.000001853 -0.000023026 9 1 0.000013269 0.000002333 -0.000018396 10 6 -0.000030891 0.000007052 -0.000144465 11 1 -0.000014579 -0.000001813 -0.000022971 12 1 0.000013166 -0.000002312 -0.000018297 13 1 -0.000031406 0.000002991 0.000023688 14 1 -0.000031389 -0.000002981 0.000023595 15 6 0.000294475 -0.000000045 -0.000066513 16 1 0.000014069 -0.000000002 -0.000014047 17 1 0.000036202 -0.000000010 -0.000010823 18 8 0.000297211 -0.000006720 0.000007274 19 8 0.000297139 0.000006780 0.000006995 20 6 0.000120259 -0.000000711 0.000127052 21 1 0.000007737 0.000002304 0.000018385 22 6 0.000120282 0.000000956 0.000127186 23 1 0.000007743 -0.000002278 0.000018412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325012 RMS 0.000099879 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022498009 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59548 # 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 -1.709387 -1.420573 0.352397 2 1 0 -1.708243 -2.509436 0.373103 3 6 0 -2.353046 -0.730782 -0.601241 4 6 0 -2.352875 0.730993 -0.601111 5 6 0 -1.709155 1.420461 0.352719 6 1 0 -1.707759 2.509320 0.373624 7 6 0 -0.935211 -0.771602 1.460053 8 1 0 0.115857 -1.135418 1.402135 9 1 0 -1.328705 -1.138834 2.430627 10 6 0 -0.935300 0.771110 1.460378 11 1 0 0.115745 1.135060 1.403016 12 1 0 -1.329219 1.137895 2.430952 13 1 0 -2.905985 -1.222691 -1.398082 14 1 0 -2.905610 1.223174 -1.397925 15 6 0 2.662534 0.000120 0.357502 16 1 0 3.729091 0.000167 0.097146 17 1 0 2.424315 0.000114 1.428402 18 8 0 2.038405 1.166229 -0.254664 19 8 0 2.038508 -1.166052 -0.254651 20 6 0 1.129049 -0.672165 -1.206162 21 1 0 0.608596 -1.449066 -1.722978 22 6 0 1.128985 0.672254 -1.206161 23 1 0 0.608452 1.449104 -1.722975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089060 0.000000 3 C 1.341467 2.128080 0.000000 4 C 2.439773 3.444564 1.461776 0.000000 5 C 2.841035 3.929950 2.439771 1.341467 0.000000 6 H 3.929951 5.018756 3.444564 2.128081 1.089060 7 C 1.499137 2.190685 2.502170 2.918212 2.574941 8 H 2.124801 2.504830 3.205110 3.686614 3.311263 9 H 2.131510 2.501200 3.226144 3.706294 3.318499 10 C 2.574938 3.541411 2.918211 2.502171 1.499138 11 H 3.311521 4.203570 3.686915 3.205289 2.124815 12 H 3.318234 4.204929 3.705991 3.225964 2.131489 13 H 2.129596 2.495475 1.087507 2.181279 3.388799 14 H 3.388802 4.301466 2.181279 1.087507 2.129596 15 C 4.596965 5.040020 5.158434 5.158240 4.596635 16 H 5.626784 5.994903 6.165584 6.165385 5.626463 17 H 4.501515 4.948690 5.241835 5.241626 4.501117 18 O 4.594128 5.286017 4.796208 4.426374 3.804964 19 O 3.805261 4.029504 4.426662 4.796150 4.593902 20 C 3.323544 3.730934 3.534735 3.802464 3.855464 21 H 3.111437 3.299346 3.247392 3.844679 4.232574 22 C 3.855565 4.546106 3.802496 3.534527 3.323396 23 H 4.232564 5.042882 3.844563 3.247109 3.111371 6 7 8 9 10 6 H 0.000000 7 C 3.541414 0.000000 8 H 4.203276 1.113760 0.000000 9 H 4.205232 1.109825 1.773293 0.000000 10 C 2.190685 1.542713 2.177883 2.178082 0.000000 11 H 2.504677 2.177871 2.270478 2.883230 1.113753 12 H 2.501339 2.178089 2.883516 2.276730 1.109828 13 H 4.301464 3.500909 4.120723 4.141722 4.003703 14 H 2.495476 4.003704 4.746847 4.766920 3.500911 15 C 5.039425 3.841216 2.977627 4.639509 3.841246 16 H 5.994300 4.920250 4.005996 5.685399 4.920295 17 H 4.948000 3.447167 2.572761 4.048063 3.447096 18 O 4.028943 3.941806 3.426186 4.884826 3.455489 19 O 5.285604 3.455257 2.538201 4.306922 3.941758 20 C 4.545883 3.373390 2.836260 4.414133 3.668108 21 H 5.042823 3.601941 3.179229 4.593671 4.176907 22 C 3.730637 3.668013 3.331263 4.748316 3.373644 23 H 3.299185 4.176852 4.085182 5.263308 3.602302 11 12 13 14 15 11 H 0.000000 12 H 1.773296 0.000000 13 H 4.747209 4.766556 0.000000 14 H 4.120876 4.141567 2.445865 0.000000 15 C 2.977805 4.639808 5.965379 5.965032 0.000000 16 H 4.006189 5.685735 6.910522 6.910155 1.097876 17 H 2.572595 4.048292 6.156002 6.155656 1.097075 18 O 2.538798 4.307461 5.609040 5.074797 1.457428 19 O 3.426368 4.884898 5.075298 5.608902 1.457428 20 C 3.331765 4.748473 4.076936 4.461788 2.290980 21 H 4.085640 5.263329 3.536818 4.426757 3.263004 22 C 2.837015 4.414542 4.461908 4.076547 2.290978 23 H 3.180126 4.594184 4.426659 3.536288 3.263003 16 17 18 19 20 16 H 0.000000 17 H 1.864051 0.000000 18 O 2.083721 2.083617 0.000000 19 O 2.083722 2.083617 2.332281 0.000000 20 C 2.985107 3.011744 2.260967 1.405850 0.000000 21 H 3.892379 3.915119 3.322660 2.068992 1.068431 22 C 2.985107 3.011740 1.405846 2.260967 1.344419 23 H 3.892383 3.915112 2.068990 3.322661 2.244526 21 22 23 21 H 0.000000 22 C 2.244527 0.000000 23 H 2.898170 1.068432 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143792 0.7784099 0.7423789 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9527731096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583655761334E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176322 0.000020332 -0.000032984 2 1 -0.000013806 0.000002055 -0.000002100 3 6 -0.000294144 -0.000014378 0.000088510 4 6 -0.000293853 0.000014208 0.000088289 5 6 -0.000176045 -0.000020424 -0.000033505 6 1 -0.000013758 -0.000002063 -0.000002184 7 6 -0.000027673 -0.000007217 -0.000134204 8 1 -0.000014642 0.000001785 -0.000020934 9 1 0.000012515 0.000002372 -0.000018210 10 6 -0.000027736 0.000007130 -0.000134155 11 1 -0.000014541 -0.000001754 -0.000020894 12 1 0.000012430 -0.000002346 -0.000018119 13 1 -0.000027662 0.000003090 0.000023179 14 1 -0.000027649 -0.000003080 0.000023086 15 6 0.000263974 -0.000000045 -0.000059033 16 1 0.000011846 -0.000000001 -0.000012272 17 1 0.000032569 -0.000000013 -0.000010422 18 8 0.000267655 -0.000006490 0.000007505 19 8 0.000267585 0.000006545 0.000007180 20 6 0.000112030 -0.000000656 0.000113997 21 1 0.000007586 0.000002188 0.000016546 22 6 0.000112048 0.000000921 0.000114146 23 1 0.000007593 -0.000002163 0.000016578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294144 RMS 0.000090638 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025305403 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.85322 # 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 -1.718060 -1.420578 0.351242 2 1 0 -1.716661 -2.509441 0.371832 3 6 0 -2.368729 -0.730790 -0.597625 4 6 0 -2.368544 0.730990 -0.597509 5 6 0 -1.717808 1.420461 0.351543 6 1 0 -1.716138 2.509321 0.372311 7 6 0 -0.936369 -0.771603 1.453597 8 1 0 0.114360 -1.135341 1.389084 9 1 0 -1.323475 -1.138772 2.426782 10 6 0 -0.936462 0.771112 1.453922 11 1 0 0.114247 1.134990 1.389992 12 1 0 -1.324021 1.137833 2.427099 13 1 0 -2.927342 -1.222698 -1.390515 14 1 0 -2.926938 1.223167 -1.390386 15 6 0 2.676141 0.000117 0.354813 16 1 0 3.741351 0.000165 0.089016 17 1 0 2.443249 0.000106 1.426885 18 8 0 2.048846 1.166225 -0.254161 19 8 0 2.048947 -1.166045 -0.254162 20 6 0 1.134475 -0.672157 -1.200843 21 1 0 0.611319 -1.449031 -1.715016 22 6 0 1.134412 0.672260 -1.200834 23 1 0 0.611177 1.449090 -1.714995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089059 0.000000 3 C 1.341464 2.128060 0.000000 4 C 2.439775 3.444557 1.461780 0.000000 5 C 2.841039 3.929955 2.439774 1.341464 0.000000 6 H 3.929955 5.018762 3.444556 2.128061 1.089059 7 C 1.499131 2.190697 2.502165 2.918210 2.574940 8 H 2.125144 2.505112 3.205683 3.687080 3.311413 9 H 2.131426 2.501229 3.225840 3.706011 3.318402 10 C 2.574937 3.541420 2.918209 2.502167 1.499132 11 H 3.311688 4.203659 3.687401 3.205874 2.125158 12 H 3.318119 4.204866 3.705688 3.225648 2.131404 13 H 2.129609 2.495460 1.087519 2.181287 3.388809 14 H 3.388811 4.301459 2.181287 1.087518 2.129609 15 C 4.618159 5.059138 5.185757 5.185551 4.617811 16 H 5.647339 6.013983 6.191837 6.191626 5.646997 17 H 4.526791 4.971500 5.271430 5.271215 4.526386 18 O 4.609516 5.299191 4.819917 4.452039 3.823506 19 O 3.823826 4.046775 4.452334 4.819841 4.609267 20 C 3.332576 3.738703 3.555243 3.821515 3.863221 21 H 3.113878 3.301347 3.262686 3.857577 4.234322 22 C 3.863354 4.552485 3.821571 3.555018 3.332392 23 H 4.234344 5.044169 3.857490 3.262388 3.113771 6 7 8 9 10 6 H 0.000000 7 C 3.541424 0.000000 8 H 4.203345 1.113777 0.000000 9 H 4.205190 1.109843 1.773189 0.000000 10 C 2.190696 1.542715 2.177842 2.178048 0.000000 11 H 2.504949 2.177829 2.270332 2.883050 1.113770 12 H 2.501378 2.178055 2.883355 2.276605 1.109847 13 H 4.301457 3.500919 4.121377 4.141399 4.003711 14 H 2.495462 4.003712 4.747368 4.766615 3.500920 15 C 5.058510 3.853973 2.986922 4.646187 3.854008 16 H 6.013344 4.933434 4.016791 5.693399 4.933483 17 H 4.970793 3.466708 2.591214 4.060178 3.466645 18 O 4.046168 3.947547 3.426324 4.886002 3.462041 19 O 5.298741 3.461812 2.538470 4.308299 3.947506 20 C 4.552209 3.368136 2.821860 4.406690 3.663275 21 H 5.044059 3.590871 3.159241 4.581941 4.167353 22 C 3.738343 3.663179 3.318976 4.741376 3.368386 23 H 3.301110 4.167296 4.069572 5.253020 3.591222 11 12 13 14 15 11 H 0.000000 12 H 1.773193 0.000000 13 H 4.747755 4.766227 0.000000 14 H 4.121539 4.141234 2.445865 0.000000 15 C 2.987111 4.646511 5.995037 5.994670 0.000000 16 H 4.016995 5.693761 6.939442 6.939052 1.097870 17 H 2.591056 4.060440 6.186779 6.186421 1.097077 18 O 2.539072 4.308851 5.635663 5.104182 1.457448 19 O 3.426525 4.886096 5.104700 5.635492 1.457449 20 C 3.319499 4.741543 4.103343 4.485895 2.291015 21 H 4.070051 5.253049 3.560709 4.445817 3.263083 22 C 2.822629 4.407102 4.486055 4.102924 2.291014 23 H 3.160148 4.582446 4.445768 3.560150 3.263082 16 17 18 19 20 16 H 0.000000 17 H 1.864125 0.000000 18 O 2.083756 2.083580 0.000000 19 O 2.083758 2.083579 2.332270 0.000000 20 C 2.985222 3.011608 2.260958 1.405841 0.000000 21 H 3.892531 3.915036 3.322671 2.069046 1.068456 22 C 2.985223 3.011603 1.405838 2.260958 1.344417 23 H 3.892535 3.915029 2.069043 3.322672 2.244523 21 22 23 21 H 0.000000 22 C 2.244523 0.000000 23 H 2.898121 1.068457 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210660 0.7731525 0.7364980 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6694977296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584200657443E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160110 0.000020808 -0.000030548 2 1 -0.000012409 0.000002101 -0.000001924 3 6 -0.000263812 -0.000014758 0.000084488 4 6 -0.000263530 0.000014586 0.000084284 5 6 -0.000159843 -0.000020910 -0.000031093 6 1 -0.000012364 -0.000002109 -0.000002013 7 6 -0.000026647 -0.000007192 -0.000122054 8 1 -0.000014591 0.000001708 -0.000018692 9 1 0.000011468 0.000002373 -0.000017723 10 6 -0.000026652 0.000007112 -0.000122046 11 1 -0.000014494 -0.000001686 -0.000018664 12 1 0.000011399 -0.000002342 -0.000017638 13 1 -0.000023995 0.000003141 0.000022428 14 1 -0.000023989 -0.000003129 0.000022336 15 6 0.000234423 -0.000000054 -0.000051403 16 1 0.000010084 0.000000000 -0.000010450 17 1 0.000028826 -0.000000014 -0.000009690 18 8 0.000240216 -0.000006038 0.000006597 19 8 0.000240161 0.000006096 0.000006225 20 6 0.000105401 -0.000000612 0.000099246 21 1 0.000007514 0.000002010 0.000014445 22 6 0.000105421 0.000000894 0.000099406 23 1 0.000007521 -0.000001984 0.000014482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263812 RMS 0.000081674 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028167821 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11095 # 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 -1.726779 -1.420583 0.350148 2 1 0 -1.725088 -2.509447 0.370593 3 6 0 -2.384465 -0.730798 -0.593867 4 6 0 -2.384266 0.730987 -0.593767 5 6 0 -1.726506 1.420460 0.350424 6 1 0 -1.724522 2.509321 0.371024 7 6 0 -0.937629 -0.771604 1.447164 8 1 0 0.112711 -1.135285 1.376114 9 1 0 -1.318371 -1.138699 2.422907 10 6 0 -0.937722 0.771113 1.447487 11 1 0 0.112602 1.134937 1.377043 12 1 0 -1.318943 1.137764 2.423215 13 1 0 -2.948732 -1.222708 -1.382757 14 1 0 -2.948300 1.223159 -1.382659 15 6 0 2.689575 0.000113 0.352245 16 1 0 3.753478 0.000162 0.081288 17 1 0 2.461739 0.000094 1.425405 18 8 0 2.059287 1.166222 -0.253680 19 8 0 2.059387 -1.166040 -0.253698 20 6 0 1.140197 -0.672148 -1.195782 21 1 0 0.614510 -1.448994 -1.707460 22 6 0 1.140135 0.672269 -1.195763 23 1 0 0.614369 1.449079 -1.707417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089058 0.000000 3 C 1.341461 2.128039 0.000000 4 C 2.439778 3.444549 1.461785 0.000000 5 C 2.841043 3.929959 2.439776 1.341461 0.000000 6 H 3.929960 5.018768 3.444548 2.128040 1.089058 7 C 1.499125 2.190707 2.502161 2.918207 2.574939 8 H 2.125493 2.505374 3.206294 3.687586 3.311584 9 H 2.131334 2.501272 3.225502 3.705696 3.318292 10 C 2.574936 3.541429 2.918206 2.502162 1.499126 11 H 3.311875 4.203758 3.687926 3.206495 2.125508 12 H 3.317992 4.204802 3.705353 3.225299 2.131311 13 H 2.129621 2.495443 1.087529 2.181296 3.388818 14 H 3.388821 4.301452 2.181296 1.087529 2.129621 15 C 4.639242 5.078137 5.212988 5.212771 4.638875 16 H 5.667805 6.032953 6.218077 6.217854 5.667442 17 H 4.551724 4.993991 5.300695 5.300474 4.551310 18 O 4.624982 5.312414 4.843691 4.477751 3.842109 19 O 3.842457 4.064078 4.478054 4.843594 4.624708 20 C 3.342096 3.746873 3.576170 3.840970 3.871402 21 H 3.117081 3.304025 3.278681 3.871083 4.236627 22 C 3.871571 4.559198 3.841053 3.575926 3.341873 23 H 4.236686 5.045900 3.871029 3.278366 3.116925 6 7 8 9 10 6 H 0.000000 7 C 3.541433 0.000000 8 H 4.203425 1.113789 0.000000 9 H 4.205144 1.109864 1.773072 0.000000 10 C 2.190706 1.542717 2.177810 2.178009 0.000000 11 H 2.505201 2.177797 2.270222 2.882870 1.113782 12 H 2.501430 2.178017 2.883193 2.276463 1.109867 13 H 4.301451 3.500926 4.122068 4.141040 4.003719 14 H 2.495445 4.003720 4.747933 4.766275 3.500928 15 C 5.077473 3.866653 2.996275 4.652759 3.866689 16 H 6.032273 4.946486 4.027530 5.701214 4.946537 17 H 4.993268 3.485929 2.609493 4.071990 3.485871 18 O 4.063420 3.953422 3.426707 4.887265 3.468738 19 O 5.311923 3.468518 2.539051 4.309781 3.953385 20 C 4.558865 3.363394 2.808002 4.399676 3.658911 21 H 5.045734 3.580454 3.139848 4.570804 4.158364 22 C 3.746444 3.658816 3.307174 4.734832 3.363634 23 H 3.303702 4.158306 4.054474 5.243249 3.580788 11 12 13 14 15 11 H 0.000000 12 H 1.773077 0.000000 13 H 4.748342 4.765864 0.000000 14 H 4.122239 4.140866 2.445867 0.000000 15 C 2.996469 4.653104 6.024619 6.024231 0.000000 16 H 4.027738 5.701597 6.968390 6.967976 1.097865 17 H 2.609340 4.072281 6.217252 6.216883 1.097078 18 O 2.539649 4.310338 5.662337 5.133591 1.457469 19 O 3.426920 4.887380 5.134125 5.662133 1.457470 20 C 3.307709 4.735007 4.130063 4.510313 2.291047 21 H 4.054968 5.243284 3.585155 4.465368 3.263157 22 C 2.808775 4.400085 4.510514 4.129613 2.291045 23 H 3.140756 4.571294 4.465371 3.584566 3.263156 16 17 18 19 20 16 H 0.000000 17 H 1.864199 0.000000 18 O 2.083790 2.083542 0.000000 19 O 2.083792 2.083542 2.332261 0.000000 20 C 2.985322 3.011479 2.260948 1.405831 0.000000 21 H 3.892659 3.914966 3.322681 2.069095 1.068481 22 C 2.985322 3.011475 1.405827 2.260948 1.344417 23 H 3.892663 3.914959 2.069093 3.322682 2.244520 21 22 23 21 H 0.000000 22 C 2.244520 0.000000 23 H 2.898073 1.068481 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277251 0.7678815 0.7306454 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3829587224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584688789756E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 -0.000144886 0.000020970 -0.000027359 2 1 -0.000011124 0.000002115 -0.000001684 3 6 -0.000234180 -0.000014901 0.000080005 4 6 -0.000233902 0.000014733 0.000079806 5 6 -0.000144637 -0.000021080 -0.000027918 6 1 -0.000011083 -0.000002125 -0.000001773 7 6 -0.000026807 -0.000007084 -0.000108822 8 1 -0.000014483 0.000001632 -0.000016410 9 1 0.000010255 0.000002343 -0.000017002 10 6 -0.000026782 0.000007012 -0.000108845 11 1 -0.000014392 -0.000001617 -0.000016390 12 1 0.000010200 -0.000002309 -0.000016929 13 1 -0.000020453 0.000003147 0.000021458 14 1 -0.000020451 -0.000003134 0.000021367 15 6 0.000205948 -0.000000056 -0.000043726 16 1 0.000008732 0.000000001 -0.000008645 17 1 0.000025064 -0.000000017 -0.000008657 18 8 0.000214476 -0.000005406 0.000005040 19 8 0.000214419 0.000005459 0.000004625 20 6 0.000099592 -0.000000571 0.000083625 21 1 0.000007439 0.000001776 0.000012197 22 6 0.000099606 0.000000864 0.000083799 23 1 0.000007447 -0.000001750 0.000012237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234180 RMS 0.000072993 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031138050 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.36868 # 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 -1.735586 -1.420588 0.349158 2 1 0 -1.733576 -2.509453 0.369434 3 6 0 -2.400247 -0.730808 -0.589957 4 6 0 -2.400032 0.730983 -0.589874 5 6 0 -1.735289 1.420459 0.349406 6 1 0 -1.732964 2.509321 0.369811 7 6 0 -0.939068 -0.771603 1.440824 8 1 0 0.110836 -1.135243 1.363317 9 1 0 -1.313496 -1.138618 2.419063 10 6 0 -0.939160 0.771114 1.441142 11 1 0 0.110733 1.134898 1.364264 12 1 0 -1.314091 1.137690 2.419357 13 1 0 -2.970114 -1.222720 -1.374824 14 1 0 -2.969650 1.223151 -1.374761 15 6 0 2.702806 0.000109 0.349834 16 1 0 3.765476 0.000159 0.074102 17 1 0 2.479650 0.000080 1.423978 18 8 0 2.069757 1.166219 -0.253253 19 8 0 2.069855 -1.166035 -0.253293 20 6 0 1.146312 -0.672139 -1.191086 21 1 0 0.618307 -1.448957 -1.700463 22 6 0 1.146251 0.672280 -1.191055 23 1 0 0.618168 1.449071 -1.700393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089056 0.000000 3 C 1.341458 2.128018 0.000000 4 C 2.439780 3.444541 1.461791 0.000000 5 C 2.841047 3.929964 2.439779 1.341457 0.000000 6 H 3.929965 5.018775 3.444540 2.128019 1.089056 7 C 1.499118 2.190717 2.502155 2.918204 2.574937 8 H 2.125844 2.505616 3.206927 3.688118 3.311768 9 H 2.131237 2.501327 3.225141 3.705357 3.318172 10 C 2.574934 3.541438 2.918203 2.502156 1.499119 11 H 3.312075 4.203862 3.688476 3.207139 2.125859 12 H 3.317856 4.204737 3.704995 3.224927 2.131212 13 H 2.129630 2.495425 1.087539 2.181305 3.388828 14 H 3.388830 4.301445 2.181306 1.087539 2.129631 15 C 4.660226 5.097035 5.240095 5.239865 4.659837 16 H 5.688221 6.051855 6.244311 6.244073 5.687834 17 H 4.576215 5.016083 5.329495 5.329269 4.575794 18 O 4.640593 5.325753 4.867547 4.503527 3.860856 19 O 3.861234 4.081501 4.503840 4.867428 4.640293 20 C 3.352293 3.755623 3.597621 3.860928 3.880168 21 H 3.121308 3.307639 3.295547 3.885346 4.239684 22 C 3.880378 4.566394 3.861038 3.597358 3.352023 23 H 4.239784 5.048247 3.885327 3.295214 3.121098 6 7 8 9 10 6 H 0.000000 7 C 3.541441 0.000000 8 H 4.203511 1.113795 0.000000 9 H 4.205098 1.109887 1.772945 0.000000 10 C 2.190716 1.542718 2.177785 2.177966 0.000000 11 H 2.505433 2.177772 2.270141 2.882691 1.113788 12 H 2.501493 2.177974 2.883031 2.276309 1.109890 13 H 4.301444 3.500932 4.122780 4.140656 4.003725 14 H 2.495427 4.003726 4.748525 4.765910 3.500933 15 C 5.096332 3.879310 3.005742 4.659302 3.879346 16 H 6.051130 4.959463 4.038268 5.708906 4.959513 17 H 5.015344 3.504770 2.627531 4.083477 3.504718 18 O 4.080787 3.959556 3.427448 4.888758 3.475725 19 O 5.325217 3.475518 2.540105 4.311531 3.959524 20 C 4.565997 3.359413 2.794933 4.393340 3.655243 21 H 5.048017 3.570981 3.121328 4.560556 4.150193 22 C 3.755117 3.655152 3.296064 4.728917 3.359638 23 H 3.307219 4.150135 4.040097 5.234251 3.571294 11 12 13 14 15 11 H 0.000000 12 H 1.772951 0.000000 13 H 4.748955 4.765476 0.000000 14 H 4.122960 4.140472 2.445871 0.000000 15 C 3.005937 4.659666 6.054071 6.053661 0.000000 16 H 4.038476 5.709308 6.997356 6.996916 1.097859 17 H 2.627383 4.083798 6.247276 6.246896 1.097080 18 O 2.540692 4.312087 5.689046 5.163007 1.457490 19 O 3.427672 4.888896 5.163558 5.688806 1.457491 20 C 3.296607 4.729098 4.157146 4.535086 2.291075 21 H 4.040604 5.234293 3.610261 4.485496 3.263226 22 C 2.795704 4.393741 4.535334 4.156663 2.291073 23 H 3.122229 4.561023 4.485558 3.609642 3.263225 16 17 18 19 20 16 H 0.000000 17 H 1.864273 0.000000 18 O 2.083823 2.083505 0.000000 19 O 2.083825 2.083505 2.332254 0.000000 20 C 2.985415 3.011349 2.260938 1.405817 0.000000 21 H 3.892774 3.914899 3.322690 2.069140 1.068504 22 C 2.985416 3.011345 1.405813 2.260938 1.344419 23 H 3.892778 3.914892 2.069137 3.322690 2.244518 21 22 23 21 H 0.000000 22 C 2.244519 0.000000 23 H 2.898028 1.068504 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342808 0.7625667 0.7248044 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0901287572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585121926870E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130357 0.000020857 -0.000023775 2 1 -0.000009923 0.000002102 -0.000001407 3 6 -0.000205492 -0.000014834 0.000075054 4 6 -0.000205222 0.000014669 0.000074869 5 6 -0.000130123 -0.000020969 -0.000024354 6 1 -0.000009886 -0.000002115 -0.000001499 7 6 -0.000027345 -0.000006926 -0.000095271 8 1 -0.000014295 0.000001566 -0.000014187 9 1 0.000009003 0.000002291 -0.000016143 10 6 -0.000027301 0.000006859 -0.000095313 11 1 -0.000014205 -0.000001556 -0.000014173 12 1 0.000008955 -0.000002256 -0.000016072 13 1 -0.000017082 0.000003117 0.000020317 14 1 -0.000017083 -0.000003101 0.000020224 15 6 0.000178722 -0.000000062 -0.000036129 16 1 0.000007724 0.000000001 -0.000006923 17 1 0.000021376 -0.000000016 -0.000007387 18 8 0.000190068 -0.000004632 0.000003286 19 8 0.000190022 0.000004677 0.000002841 20 6 0.000093917 -0.000000523 0.000067991 21 1 0.000007293 0.000001499 0.000009916 22 6 0.000093934 0.000000825 0.000068176 23 1 0.000007301 -0.000001472 0.000009959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205492 RMS 0.000064634 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034319098 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62641 # 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 -1.744509 -1.420594 0.348308 2 1 0 -1.742163 -2.509460 0.368396 3 6 0 -2.416063 -0.730819 -0.585888 4 6 0 -2.415831 0.730978 -0.585826 5 6 0 -1.744185 1.420458 0.348522 6 1 0 -1.741500 2.509321 0.368712 7 6 0 -0.940733 -0.771603 1.434626 8 1 0 0.108691 -1.135214 1.350748 9 1 0 -1.308909 -1.138532 2.415295 10 6 0 -0.940824 0.771116 1.434939 11 1 0 0.108596 1.134870 1.351713 12 1 0 -1.309528 1.137614 2.415574 13 1 0 -2.991451 -1.222734 -1.366728 14 1 0 -2.990953 1.223143 -1.366703 15 6 0 2.715795 0.000103 0.347617 16 1 0 3.777335 0.000156 0.067594 17 1 0 2.496842 0.000063 1.422628 18 8 0 2.080269 1.166218 -0.252901 19 8 0 2.080365 -1.166031 -0.252966 20 6 0 1.152895 -0.672129 -1.186846 21 1 0 0.622824 -1.448919 -1.694161 22 6 0 1.152835 0.672293 -1.186800 23 1 0 0.622687 1.449068 -1.694059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089054 0.000000 3 C 1.341453 2.127996 0.000000 4 C 2.439783 3.444533 1.461796 0.000000 5 C 2.841052 3.929969 2.439781 1.341453 0.000000 6 H 3.929970 5.018782 3.444533 2.127997 1.089054 7 C 1.499111 2.190727 2.502147 2.918200 2.574935 8 H 2.126189 2.505839 3.207566 3.688659 3.311959 9 H 2.131137 2.501389 3.224767 3.705006 3.318048 10 C 2.574931 3.541446 2.918198 2.502149 1.499112 11 H 3.312282 4.203969 3.689037 3.207790 2.126206 12 H 3.317715 4.204671 3.704624 3.224541 2.131111 13 H 2.129638 2.495404 1.087549 2.181315 3.388837 14 H 3.388839 4.301439 2.181315 1.087548 2.129638 15 C 4.681099 5.115831 5.267034 5.266790 4.680687 16 H 5.708598 6.070709 6.270529 6.270276 5.708184 17 H 4.600162 5.037686 5.357701 5.357470 4.599733 18 O 4.656391 5.339251 4.891485 4.529369 3.879793 19 O 3.880206 4.099100 4.529693 4.891341 4.656060 20 C 3.363309 3.765093 3.619677 3.881461 3.889647 21 H 3.126779 3.312409 3.313423 3.900484 4.243655 22 C 3.889902 4.574189 3.881604 3.619391 3.362988 23 H 4.243800 5.051355 3.900506 3.313069 3.126506 6 7 8 9 10 6 H 0.000000 7 C 3.541449 0.000000 8 H 4.203599 1.113796 0.000000 9 H 4.205053 1.109910 1.772811 0.000000 10 C 2.190726 1.542719 2.177766 2.177920 0.000000 11 H 2.505646 2.177752 2.270084 2.882513 1.113789 12 H 2.501565 2.177929 2.882872 2.276146 1.109914 13 H 4.301438 3.500935 4.123496 4.140258 4.003729 14 H 2.495407 4.003731 4.749125 4.765532 3.500937 15 C 5.115086 3.891955 3.015328 4.665835 3.891991 16 H 6.069936 4.972379 4.049012 5.716483 4.972428 17 H 5.036930 3.523143 2.645238 4.094573 3.523099 18 O 4.098323 3.966025 3.428615 4.890569 3.483090 19 O 5.338666 3.482898 2.541722 4.313647 3.965999 20 C 4.573720 3.356381 2.782839 4.387873 3.652448 21 H 5.051053 3.562693 3.103903 4.551435 4.143045 22 C 3.764501 3.652361 3.285798 4.723807 3.356589 23 H 3.311879 4.142986 4.026606 5.226234 3.562978 11 12 13 14 15 11 H 0.000000 12 H 1.772818 0.000000 13 H 4.749579 4.765073 0.000000 14 H 4.123685 4.140064 2.445877 0.000000 15 C 3.015524 4.666219 6.083335 6.082902 0.000000 16 H 4.049220 5.716904 7.026322 7.025854 1.097853 17 H 2.645096 4.094926 6.276711 6.276320 1.097082 18 O 2.542295 4.314198 5.715771 5.192407 1.457511 19 O 3.428850 4.890733 5.192976 5.715490 1.457511 20 C 3.286348 4.723995 4.184630 4.560250 2.291098 21 H 4.027125 5.226285 3.636118 4.506276 3.263288 22 C 2.783605 4.388263 4.560549 4.184110 2.291096 23 H 3.104792 4.551872 4.506402 3.635464 3.263287 16 17 18 19 20 16 H 0.000000 17 H 1.864344 0.000000 18 O 2.083855 2.083470 0.000000 19 O 2.083856 2.083470 2.332248 0.000000 20 C 2.985510 3.011211 2.260927 1.405799 0.000000 21 H 3.892883 3.914827 3.322697 2.069177 1.068525 22 C 2.985511 3.011207 1.405796 2.260928 1.344422 23 H 3.892887 3.914820 2.069175 3.322697 2.244519 21 22 23 21 H 0.000000 22 C 2.244519 0.000000 23 H 2.897987 1.068526 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406673 0.7571909 0.7189680 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7890027441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000199 0.000000 -0.000168 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585502318394E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116315 0.000020544 -0.000020158 2 1 -0.000008783 0.000002072 -0.000001120 3 6 -0.000178041 -0.000014603 0.000069744 4 6 -0.000177767 0.000014448 0.000069569 5 6 -0.000116105 -0.000020661 -0.000020761 6 1 -0.000008750 -0.000002085 -0.000001217 7 6 -0.000027565 -0.000006751 -0.000082135 8 1 -0.000014029 0.000001519 -0.000012108 9 1 0.000007824 0.000002227 -0.000015246 10 6 -0.000027519 0.000006682 -0.000082178 11 1 -0.000013937 -0.000001509 -0.000012093 12 1 0.000007775 -0.000002192 -0.000015170 13 1 -0.000013918 0.000003060 0.000019073 14 1 -0.000013923 -0.000003041 0.000018977 15 6 0.000152944 -0.000000067 -0.000028763 16 1 0.000006972 0.000000001 -0.000005341 17 1 0.000017852 -0.000000018 -0.000005969 18 8 0.000166763 -0.000003767 0.000001729 19 8 0.000166707 0.000003812 0.000001259 20 6 0.000087872 -0.000000476 0.000053119 21 1 0.000007028 0.000001198 0.000007714 22 6 0.000087873 0.000000779 0.000053321 23 1 0.000007038 -0.000001174 0.000007756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178041 RMS 0.000056648 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037919802 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88413 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001377 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 -1.096993 -1.351080 0.113779 2 1 0 -0.953856 -2.427784 0.025937 3 6 0 -2.045180 -0.697321 -0.685705 4 6 0 -2.045192 0.697631 -0.685437 5 6 0 -1.097012 1.351098 0.114272 6 1 0 -0.953863 2.427825 0.026860 7 6 0 -0.722910 -0.770860 1.454585 8 1 0 0.268350 -1.160209 1.763926 9 1 0 -1.443166 -1.143483 2.211696 10 6 0 -0.722972 0.770349 1.454874 11 1 0 0.268171 1.159575 1.764700 12 1 0 -1.443428 1.142616 2.211988 13 1 0 -2.645654 -1.250641 -1.400874 14 1 0 -2.645694 1.251215 -1.400383 15 6 0 2.340482 0.000120 0.378134 16 1 0 3.382638 0.000092 0.031691 17 1 0 2.197558 0.000297 1.466441 18 8 0 1.677539 1.164742 -0.180182 19 8 0 1.677574 -1.164613 -0.179952 20 6 0 0.594959 -0.707642 -0.966905 21 1 0 0.364452 -1.409896 -1.747595 22 6 0 0.594887 0.707590 -0.966890 23 1 0 0.364262 1.409723 -1.747646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089723 0.000000 3 C 1.402011 2.166085 0.000000 4 C 2.394795 3.386043 1.394952 0.000000 5 C 2.702178 3.782625 2.394787 1.401997 0.000000 6 H 3.782614 4.855610 3.386039 2.166088 1.089713 7 C 1.508096 2.199947 2.516872 2.912832 2.537538 8 H 2.150251 2.474094 3.401085 3.847522 3.300339 9 H 2.136395 2.581936 2.992727 3.485041 3.277491 10 C 2.537496 3.510445 2.912794 2.516840 1.508108 11 H 3.300394 4.169627 3.847615 3.401207 2.150423 12 H 3.277349 4.215004 3.484838 2.992525 2.136325 13 H 2.168551 2.506718 1.085449 2.160595 3.385706 14 H 3.385720 4.293220 2.160595 1.085452 2.168541 15 C 3.702953 4.107484 4.566422 4.566382 3.702855 16 H 4.679690 4.969890 5.519262 5.519254 4.679670 17 H 3.809197 4.231081 4.808245 4.808095 3.808834 18 O 3.756834 4.457911 4.193026 3.785789 2.796349 19 O 2.796295 2.926161 3.785900 4.193143 3.756820 20 C 2.108220 2.518622 2.655092 3.004066 2.875782 21 H 2.367276 2.432993 2.727948 3.372867 3.636690 22 C 2.875487 3.635229 3.003797 2.655058 2.108445 23 H 3.636235 4.428261 3.372352 2.727788 2.367593 6 7 8 9 10 6 H 0.000000 7 C 3.510460 0.000000 8 H 4.169556 1.109000 0.000000 9 H 4.215112 1.109429 1.769198 0.000000 10 C 2.199946 1.541209 2.192096 2.180415 0.000000 11 H 2.474250 2.192029 2.319784 2.903886 1.108987 12 H 2.581903 2.180413 2.904126 2.286099 1.109443 13 H 4.293216 3.475742 4.302971 3.808953 3.992043 14 H 2.506737 3.992083 4.931477 4.497529 3.475714 15 C 4.107293 3.337293 2.749640 4.357266 3.337270 16 H 4.969824 4.412994 3.747763 5.417432 4.413024 17 H 4.230453 3.020589 2.270929 3.888252 3.020365 18 O 2.926178 3.490154 3.342270 4.559361 2.931110 19 O 4.457896 2.930712 2.400957 3.931849 3.489892 20 C 3.635598 2.757605 2.787280 3.800975 3.128323 21 H 4.428854 3.441610 3.521699 4.360555 4.023899 22 C 2.519003 3.128250 3.324554 4.205180 2.757831 23 H 2.433691 4.023825 4.352573 5.045992 3.441948 11 12 13 14 15 11 H 0.000000 12 H 1.769160 0.000000 13 H 4.931569 4.497310 0.000000 14 H 4.303110 3.808735 2.501856 0.000000 15 C 2.749796 4.357327 5.439745 5.439698 0.000000 16 H 3.748017 5.417562 6.321146 6.321149 1.098231 17 H 2.270554 3.888125 5.765678 5.765463 1.097652 18 O 2.401856 3.932354 5.100408 4.492962 1.451742 19 O 3.342145 4.559094 4.493145 5.100619 1.451726 20 C 3.324899 4.205215 3.314325 3.811411 2.314499 21 H 4.352892 5.045993 3.034191 4.032746 3.226695 22 C 2.787942 3.801217 3.811052 3.314334 2.314456 23 H 3.522553 4.360939 4.032044 3.034064 3.226665 16 17 18 19 20 16 H 0.000000 17 H 1.860893 0.000000 18 O 2.075732 2.082719 0.000000 19 O 2.075711 2.082788 2.329355 0.000000 20 C 3.044542 2.998445 2.301464 1.414274 0.000000 21 H 3.776688 3.959665 3.287817 2.059601 1.075068 22 C 3.044548 2.998319 1.414225 2.301440 1.415232 23 H 3.776731 3.959521 2.059528 3.287804 2.268482 21 22 23 21 H 0.000000 22 C 2.268556 0.000000 23 H 2.819619 1.075062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037074 1.1010261 1.0259289 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5263354447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.013013 0.000000 -0.004451 Rot= 0.999988 -0.000002 0.004853 -0.000001 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.669968354293E-02 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-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 0.015043755 0.002747793 -0.005198053 2 1 -0.000071921 0.000069761 -0.000027391 3 6 -0.002450659 0.005255650 -0.002770309 4 6 -0.002451103 -0.005255954 -0.002775976 5 6 0.015052345 -0.002762918 -0.005187180 6 1 -0.000062559 -0.000071598 -0.000034597 7 6 -0.000559039 -0.000127199 0.000744223 8 1 -0.000064154 0.000047934 0.000234494 9 1 -0.000128905 -0.000051041 -0.000124406 10 6 -0.000564495 0.000125685 0.000752272 11 1 -0.000064277 -0.000038971 0.000215583 12 1 -0.000127386 0.000048736 -0.000122180 13 1 -0.000577152 -0.000175947 0.000663641 14 1 -0.000576177 0.000175231 0.000662416 15 6 -0.000798528 0.000007293 -0.000465359 16 1 -0.000076809 0.000000991 -0.000054975 17 1 -0.000002905 -0.000006318 -0.000027079 18 8 -0.000099224 -0.000437575 -0.000646355 19 8 -0.000109604 0.000432058 -0.000659135 20 6 -0.011902776 -0.007606593 0.008284784 21 1 0.001249225 0.000761091 -0.000862513 22 6 -0.011893556 0.007614042 0.008257353 23 1 0.001235904 -0.000752150 -0.000859258 ------------------------------------------------------------------- Cartesian Forces: Max 0.015052345 RMS 0.004085767 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 = 0.000015902 at pt 44 Maximum DWI gradient std dev = 0.024779051 at pt 30 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 = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.25774 # 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 -1.080156 -1.347920 0.107802 2 1 0 -0.955074 -2.427443 0.025763 3 6 0 -2.047855 -0.691491 -0.688727 4 6 0 -2.047865 0.691801 -0.688464 5 6 0 -1.080174 1.347924 0.108299 6 1 0 -0.954987 2.427452 0.026620 7 6 0 -0.723585 -0.770998 1.455460 8 1 0 0.267720 -1.159540 1.767076 9 1 0 -1.444859 -1.144189 2.210238 10 6 0 -0.723651 0.770487 1.455752 11 1 0 0.267559 1.158975 1.767696 12 1 0 -1.445092 1.143310 2.210564 13 1 0 -2.653930 -1.253449 -1.392224 14 1 0 -2.653954 1.254016 -1.391747 15 6 0 2.339583 0.000123 0.377593 16 1 0 3.381702 0.000103 0.030913 17 1 0 2.197515 0.000245 1.466085 18 8 0 1.677514 1.164391 -0.180713 19 8 0 1.677543 -1.164264 -0.180492 20 6 0 0.581621 -0.715855 -0.957392 21 1 0 0.380683 -1.401962 -1.761838 22 6 0 0.581562 0.715813 -0.957400 23 1 0 0.380380 1.401858 -1.761829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089837 0.000000 3 C 1.414850 2.172140 0.000000 4 C 2.393943 3.381418 1.383292 0.000000 5 C 2.695845 3.778340 2.393924 1.414834 0.000000 6 H 3.778319 4.854895 3.381404 2.172145 1.089828 7 C 1.508696 2.200325 2.521418 2.913745 2.536105 8 H 2.146030 2.476888 3.407627 3.849555 3.294804 9 H 2.143537 2.580419 2.995420 3.483813 3.280514 10 C 2.536082 3.510724 2.913706 2.521388 1.508698 11 H 3.294861 4.170319 3.849595 3.407662 2.146085 12 H 3.280399 4.214707 3.483634 2.995256 2.143490 13 H 2.176182 2.505006 1.085372 2.155595 3.390490 14 H 3.390511 4.295191 2.155596 1.085374 2.176176 15 C 3.685732 4.107509 4.567820 4.567778 3.685624 16 H 4.661679 4.969973 5.520532 5.520521 4.661646 17 H 3.795471 4.231668 4.810912 4.810777 3.795137 18 O 3.741616 4.458074 4.192940 3.789406 2.778858 19 O 2.778803 2.927258 3.789513 4.193051 3.741589 20 C 2.072595 2.501511 2.643278 2.994665 2.855949 21 H 2.373294 2.455886 2.748478 3.381393 3.632271 22 C 2.855688 3.634270 2.994415 2.643253 2.072835 23 H 3.631799 4.431982 3.380825 2.748211 2.373500 6 7 8 9 10 6 H 0.000000 7 C 3.510729 0.000000 8 H 4.170217 1.109394 0.000000 9 H 4.214829 1.108692 1.769055 0.000000 10 C 2.200333 1.541485 2.191973 2.180682 0.000000 11 H 2.476892 2.191952 2.318516 2.903926 1.109382 12 H 2.580472 2.180672 2.904054 2.287500 1.108700 13 H 4.295179 3.473945 4.304188 3.801516 3.991649 14 H 2.505037 3.991691 4.933518 4.493061 3.473920 15 C 4.107225 3.337577 2.751018 4.357757 3.337558 16 H 4.969800 4.413311 3.749123 5.417985 4.413342 17 H 4.231035 3.021217 2.271520 3.889779 3.021025 18 O 2.927178 3.491141 3.343958 4.560198 2.932366 19 O 4.457974 2.931964 2.404297 3.932606 3.490886 20 C 3.634532 2.743804 2.778150 3.784703 3.120290 21 H 4.432495 3.459557 3.539035 4.379092 4.036332 22 C 2.501796 3.120242 3.322382 4.195226 2.744061 23 H 2.456338 4.036210 4.361952 5.058771 3.459818 11 12 13 14 15 11 H 0.000000 12 H 1.769054 0.000000 13 H 4.933557 4.492864 0.000000 14 H 4.304225 3.801348 2.507465 0.000000 15 C 2.751111 4.357801 5.444160 5.444100 0.000000 16 H 3.749305 5.418094 6.326576 6.326563 1.098271 17 H 2.271202 3.889657 5.768725 5.768526 1.097723 18 O 2.405057 3.933105 5.106380 4.498472 1.451055 19 O 3.343790 4.559923 4.498656 5.106573 1.451052 20 C 3.322609 4.195236 3.308607 3.812874 2.320612 21 H 4.362202 5.058839 3.060645 4.049717 3.221848 22 C 2.778694 3.784980 3.812542 3.308607 2.320573 23 H 3.539670 4.379395 4.048988 3.060392 3.221873 16 17 18 19 20 16 H 0.000000 17 H 1.860650 0.000000 18 O 2.074755 2.082685 0.000000 19 O 2.074753 2.082706 2.328654 0.000000 20 C 3.054471 2.999525 2.310744 1.416223 0.000000 21 H 3.766412 3.960625 3.281447 2.058884 1.076222 22 C 3.054471 2.999437 1.416184 2.310725 1.431668 23 H 3.766533 3.960546 2.058853 3.281499 2.274274 21 22 23 21 H 0.000000 22 C 2.274301 0.000000 23 H 2.803819 1.076214 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066123 1.1037975 1.0282149 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6459995134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000090 0.000001 -0.000109 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106418934993E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-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 0.029927545 0.005834916 -0.011170468 2 1 -0.000152572 0.000120795 -0.000048718 3 6 -0.004412714 0.008986079 -0.005140932 4 6 -0.004412451 -0.008986711 -0.005146503 5 6 0.029921466 -0.005844389 -0.011170639 6 1 -0.000147665 -0.000121972 -0.000052002 7 6 -0.001109089 -0.000214606 0.001514180 8 1 -0.000107300 0.000109497 0.000502269 9 1 -0.000279000 -0.000128678 -0.000272869 10 6 -0.001110232 0.000215546 0.001512595 11 1 -0.000105955 -0.000107297 0.000495981 12 1 -0.000276764 0.000128840 -0.000270981 13 1 -0.001233248 -0.000415862 0.001372712 14 1 -0.001232409 0.000415116 0.001371854 15 6 -0.001702869 0.000000110 -0.001020146 16 1 -0.000152415 0.000000446 -0.000123223 17 1 -0.000015533 -0.000001993 -0.000054628 18 8 -0.000160480 -0.000860425 -0.001311584 19 8 -0.000165401 0.000859482 -0.001318857 20 6 -0.023930580 -0.014290623 0.017005763 21 1 0.002390154 0.001396617 -0.001836827 22 6 -0.023917124 0.014296383 0.016998255 23 1 0.002384636 -0.001391272 -0.001835233 ------------------------------------------------------------------- Cartesian Forces: Max 0.029927545 RMS 0.008111345 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 = 0.000015077 at pt 13 Maximum DWI gradient std dev = 0.011049363 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.51542 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063235 -1.344612 0.101398 2 1 0 -0.956005 -2.426839 0.025462 3 6 0 -2.050287 -0.686593 -0.691577 4 6 0 -2.050298 0.686903 -0.691317 5 6 0 -1.063257 1.344612 0.101894 6 1 0 -0.955892 2.426841 0.026302 7 6 0 -0.724203 -0.771106 1.456285 8 1 0 0.266997 -1.158775 1.770558 9 1 0 -1.446832 -1.145137 2.208251 10 6 0 -0.724269 0.770596 1.456575 11 1 0 0.266842 1.158219 1.771146 12 1 0 -1.447052 1.144260 2.208586 13 1 0 -2.662512 -1.256483 -1.382959 14 1 0 -2.662532 1.257044 -1.382487 15 6 0 2.338595 0.000123 0.377004 16 1 0 3.380663 0.000105 0.030034 17 1 0 2.197422 0.000235 1.465707 18 8 0 1.677439 1.164021 -0.181267 19 8 0 1.677467 -1.163894 -0.181048 20 6 0 0.568115 -0.723781 -0.947664 21 1 0 0.396178 -1.393149 -1.774733 22 6 0 0.568062 0.723742 -0.947675 23 1 0 0.395849 1.393069 -1.774711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 C 1.426909 2.177167 0.000000 4 C 2.393688 3.377372 1.373496 0.000000 5 C 2.689225 3.773750 2.393663 1.426890 0.000000 6 H 3.773728 4.853680 3.377355 2.177174 1.090165 7 C 1.509825 2.200554 2.525659 2.914878 2.534876 8 H 2.142463 2.479734 3.413922 3.851909 3.289523 9 H 2.150759 2.578418 2.997235 3.482532 3.283705 10 C 2.534859 3.510752 2.914838 2.525628 1.509824 11 H 3.289579 4.170781 3.851938 3.413942 2.142500 12 H 3.283602 4.214251 3.482364 2.997085 2.150719 13 H 2.183751 2.503108 1.085174 2.151726 3.395306 14 H 3.395332 4.297156 2.151727 1.085177 2.183744 15 C 3.668340 4.107081 4.568997 4.568955 3.668233 16 H 4.643446 4.969584 5.521548 5.521537 4.643413 17 H 3.781777 4.231914 4.813381 4.813251 3.781449 18 O 3.726183 4.457807 4.192986 3.792600 2.761197 19 O 2.761138 2.927943 3.792704 4.193096 3.726154 20 C 2.036484 2.484014 2.631159 2.985269 2.835701 21 H 2.377417 2.477421 2.767244 3.389048 3.625881 22 C 2.835450 3.632621 2.985027 2.631137 2.036732 23 H 3.625412 4.433940 3.388474 2.766956 2.377600 6 7 8 9 10 6 H 0.000000 7 C 3.510754 0.000000 8 H 4.170674 1.109743 0.000000 9 H 4.214374 1.107946 1.768889 0.000000 10 C 2.200563 1.541702 2.191726 2.181088 0.000000 11 H 2.479709 2.191713 2.316994 2.903995 1.109733 12 H 2.578490 2.181077 2.904101 2.289397 1.107953 13 H 4.297144 3.471878 4.305373 3.793028 3.991089 14 H 2.503145 3.991133 4.935586 4.487961 3.471854 15 C 4.106774 3.337719 2.752554 4.358272 3.337700 16 H 4.969383 4.413488 3.750645 5.418571 4.413518 17 H 4.231275 3.021746 2.272175 3.891508 3.021559 18 O 2.927837 3.492016 3.345795 4.561039 2.933516 19 O 4.457684 2.933114 2.407949 3.933236 3.491762 20 C 3.632854 2.729706 2.769228 3.767937 3.111878 21 H 4.434427 3.475869 3.555377 4.395720 4.047042 22 C 2.484273 3.111839 3.320135 4.184779 2.729970 23 H 2.477808 4.046913 4.370061 5.069708 3.476111 11 12 13 14 15 11 H 0.000000 12 H 1.768893 0.000000 13 H 4.935613 4.487773 0.000000 14 H 4.305392 3.792877 2.513527 0.000000 15 C 2.752631 4.358310 5.448633 5.448571 0.000000 16 H 3.750810 5.418672 6.332103 6.332086 1.098314 17 H 2.271862 3.891382 5.771758 5.771562 1.097818 18 O 2.408678 3.933730 5.112542 4.504102 1.450328 19 O 3.345614 4.560762 4.504285 5.112728 1.450327 20 C 3.320334 4.184781 3.303060 3.814423 2.326667 21 H 4.370293 5.069790 3.086705 4.066090 3.216234 22 C 2.769746 3.768223 3.814101 3.303061 2.326626 23 H 3.555966 4.396003 4.065362 3.086427 3.216277 16 17 18 19 20 16 H 0.000000 17 H 1.860434 0.000000 18 O 2.073721 2.082619 0.000000 19 O 2.073723 2.082631 2.327915 0.000000 20 C 3.064364 3.000533 2.319862 1.418471 0.000000 21 H 3.755728 3.960612 3.274123 2.057691 1.077803 22 C 3.064358 3.000448 1.418431 2.319841 1.447523 23 H 3.755871 3.960550 2.057669 3.274197 2.279196 21 22 23 21 H 0.000000 22 C 2.279209 0.000000 23 H 2.786218 1.077796 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097020 1.1066999 1.0305248 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7816999644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000062 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.168447925449E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040978606 0.008423600 -0.016348730 2 1 -0.000137634 0.000188201 -0.000089980 3 6 -0.005339710 0.010199807 -0.006520567 4 6 -0.005340948 -0.010200825 -0.006526544 5 6 0.040969921 -0.008430767 -0.016351239 6 1 -0.000133711 -0.000189424 -0.000092721 7 6 -0.001365559 -0.000225296 0.001901327 8 1 -0.000164417 0.000171417 0.000776139 9 1 -0.000446488 -0.000224730 -0.000489940 10 6 -0.001365027 0.000226333 0.001898301 11 1 -0.000163304 -0.000170411 0.000771517 12 1 -0.000444259 0.000225359 -0.000488458 13 1 -0.001749003 -0.000626051 0.001982865 14 1 -0.001748421 0.000624944 0.001982247 15 6 -0.002561113 -0.000000925 -0.001516963 16 1 -0.000223207 0.000000182 -0.000189619 17 1 -0.000021098 -0.000001265 -0.000079304 18 8 -0.000383609 -0.001224601 -0.001838826 19 8 -0.000388853 0.001223751 -0.001844598 20 6 -0.033052192 -0.018547939 0.023839360 21 1 0.003061131 0.001985368 -0.002306784 22 6 -0.033038471 0.018554500 0.023837495 23 1 0.003057367 -0.001981228 -0.002304978 ------------------------------------------------------------------- Cartesian Forces: Max 0.040978606 RMS 0.011084654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006530866 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77310 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046269 -1.341042 0.094439 2 1 0 -0.956370 -2.425901 0.024914 3 6 0 -2.052348 -0.682693 -0.694163 4 6 0 -2.052359 0.683002 -0.693905 5 6 0 -1.046294 1.341039 0.094934 6 1 0 -0.956241 2.425897 0.025743 7 6 0 -0.724725 -0.771183 1.457013 8 1 0 0.266112 -1.157907 1.774609 9 1 0 -1.449244 -1.146368 2.205477 10 6 0 -0.724791 0.770672 1.457303 11 1 0 0.265962 1.157355 1.775178 12 1 0 -1.449454 1.145495 2.205819 13 1 0 -2.671313 -1.259747 -1.373021 14 1 0 -2.671330 1.260303 -1.372551 15 6 0 2.337484 0.000122 0.376353 16 1 0 3.379508 0.000105 0.029048 17 1 0 2.197313 0.000230 1.465298 18 8 0 1.677279 1.163631 -0.181844 19 8 0 1.677305 -1.163504 -0.181627 20 6 0 0.554396 -0.731206 -0.937646 21 1 0 0.410534 -1.383540 -1.785928 22 6 0 0.554347 0.731169 -0.937657 23 1 0 0.410190 1.383478 -1.785897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090795 0.000000 3 C 1.437885 2.181058 0.000000 4 C 2.393838 3.373895 1.365695 0.000000 5 C 2.682082 3.768664 2.393807 1.437863 0.000000 6 H 3.768641 4.851798 3.373877 2.181067 1.090785 7 C 1.511535 2.200605 2.529422 2.916113 2.533801 8 H 2.139826 2.482681 3.419930 3.854584 3.284578 9 H 2.157955 2.575847 2.997773 3.480914 3.286937 10 C 2.533788 3.510477 2.916073 2.529391 1.511533 11 H 3.284634 4.171000 3.854606 3.419942 2.139854 12 H 3.286845 4.213591 3.480754 2.997632 2.157918 13 H 2.191076 2.501033 1.084876 2.149087 3.399951 14 H 3.399983 4.299081 2.149089 1.084879 2.191067 15 C 3.650751 4.105919 4.569777 4.569737 3.650645 16 H 4.624982 4.968437 5.522166 5.522155 4.624951 17 H 3.768168 4.231611 4.815525 4.815398 3.767845 18 O 3.710449 4.456859 4.193030 3.795183 2.743343 19 O 2.743281 2.927891 3.795285 4.193138 3.710420 20 C 1.999807 2.465953 2.618540 2.975662 2.814717 21 H 2.379046 2.496815 2.783689 3.395431 3.617088 22 C 2.814473 3.629862 2.975426 2.618521 2.000060 23 H 3.616621 4.433721 3.394855 2.783390 2.379217 6 7 8 9 10 6 H 0.000000 7 C 3.510477 0.000000 8 H 4.170891 1.110036 0.000000 9 H 4.213712 1.107199 1.768679 0.000000 10 C 2.200614 1.541855 2.191345 2.181660 0.000000 11 H 2.482640 2.191335 2.315263 2.904175 1.110027 12 H 2.575931 2.181649 2.904268 2.291863 1.107206 13 H 4.299068 3.469437 4.306555 3.783115 3.990274 14 H 2.501074 3.990319 4.937705 4.481947 3.469413 15 C 4.105597 3.337643 2.754403 4.358835 3.337623 16 H 4.968218 4.413468 3.752494 5.419234 4.413497 17 H 4.230967 3.022160 2.272992 3.893576 3.021976 18 O 2.927769 3.492704 3.347931 4.561858 2.934477 19 O 4.456721 2.934077 2.412127 3.933684 3.492448 20 C 3.630074 2.715168 2.760708 3.750487 3.102859 21 H 4.434189 3.490052 3.570601 4.409800 4.055630 22 C 2.466194 3.102826 3.317842 4.173585 2.715434 23 H 2.497160 4.055498 4.376825 5.078256 3.490280 11 12 13 14 15 11 H 0.000000 12 H 1.768685 0.000000 13 H 4.937725 4.481766 0.000000 14 H 4.306563 3.782975 2.520050 0.000000 15 C 2.754469 4.358867 5.453038 5.452975 0.000000 16 H 3.752648 5.419329 6.337623 6.337604 1.098379 17 H 2.272681 3.893445 5.774696 5.774501 1.097929 18 O 2.412838 3.934174 5.118780 4.509715 1.449554 19 O 3.347740 4.561578 4.509896 5.118962 1.449553 20 C 3.318022 4.173582 3.297590 3.815830 2.332560 21 H 4.377045 5.078347 3.111847 4.081504 3.209847 22 C 2.761208 3.750776 3.815517 3.297592 2.332515 23 H 3.571161 4.410069 4.080780 3.111558 3.209900 16 17 18 19 20 16 H 0.000000 17 H 1.860215 0.000000 18 O 2.072644 2.082550 0.000000 19 O 2.072648 2.082558 2.327135 0.000000 20 C 3.074179 3.001385 2.328628 1.421046 0.000000 21 H 3.744786 3.959529 3.265855 2.055944 1.079731 22 C 3.074168 3.001299 1.421004 2.328605 1.462375 23 H 3.744943 3.959476 2.055927 3.265943 2.283027 21 22 23 21 H 0.000000 22 C 2.283033 0.000000 23 H 2.767018 1.079722 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131727 1.1098184 1.0329327 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9435115382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000028 0.000000 -0.000029 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.245815833152E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.047984152 0.010493011 -0.020504680 2 1 -0.000009666 0.000290843 -0.000164370 3 6 -0.005240027 0.009499403 -0.006915277 4 6 -0.005242594 -0.009501028 -0.006920904 5 6 0.047975257 -0.010499007 -0.020509335 6 1 -0.000006372 -0.000291831 -0.000166859 7 6 -0.001315486 -0.000174069 0.001892140 8 1 -0.000234199 0.000215852 0.001038784 9 1 -0.000630205 -0.000325890 -0.000767040 10 6 -0.001313999 0.000175080 0.001888290 11 1 -0.000233159 -0.000215408 0.001034915 12 1 -0.000628036 0.000326804 -0.000765815 13 1 -0.002087119 -0.000785057 0.002464615 14 1 -0.002086821 0.000783669 0.002464180 15 6 -0.003337371 -0.000001397 -0.001936571 16 1 -0.000287678 0.000000003 -0.000246896 17 1 -0.000028764 -0.000000923 -0.000101207 18 8 -0.000810651 -0.001502059 -0.002223817 19 8 -0.000816663 0.001500969 -0.002228794 20 6 -0.039086765 -0.020273806 0.028643427 21 1 0.003256624 0.002451211 -0.002311214 22 6 -0.039074363 0.020280930 0.028646396 23 1 0.003253903 -0.002447300 -0.002309966 ------------------------------------------------------------------- Cartesian Forces: Max 0.047984152 RMS 0.012980942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015276 at pt 45 Maximum DWI gradient std dev = 0.004538966 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.03078 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029297 -1.337223 0.086971 2 1 0 -0.956009 -2.424596 0.024066 3 6 0 -2.054020 -0.679660 -0.696478 4 6 0 -2.054032 0.679968 -0.696222 5 6 0 -1.029325 1.337218 0.087464 6 1 0 -0.955868 2.424588 0.024885 7 6 0 -0.725135 -0.771227 1.457608 8 1 0 0.265025 -1.156995 1.779255 9 1 0 -1.452159 -1.147866 2.201810 10 6 0 -0.725200 0.770717 1.457895 11 1 0 0.264879 1.156444 1.779809 12 1 0 -1.452360 1.146996 2.202156 13 1 0 -2.680221 -1.263203 -1.362423 14 1 0 -2.680238 1.263753 -1.361954 15 6 0 2.336242 0.000122 0.375641 16 1 0 3.378230 0.000105 0.027957 17 1 0 2.197177 0.000227 1.464851 18 8 0 1.677005 1.163223 -0.182442 19 8 0 1.677030 -1.163097 -0.182227 20 6 0 0.540522 -0.738090 -0.927357 21 1 0 0.423414 -1.373305 -1.795224 22 6 0 0.540478 0.738056 -0.927366 23 1 0 0.423061 1.373258 -1.795189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091654 0.000000 3 C 1.447839 2.183944 0.000000 4 C 2.394271 3.370873 1.359629 0.000000 5 C 2.674441 3.763062 2.394235 1.447814 0.000000 6 H 3.763039 4.849184 3.370854 2.183955 1.091644 7 C 1.513773 2.200448 2.532667 2.917348 2.532857 8 H 2.138124 2.485644 3.425648 3.857517 3.280029 9 H 2.164997 2.572698 2.996919 3.478767 3.290120 10 C 2.532848 3.509867 2.917307 2.532637 1.513769 11 H 3.280086 4.170977 3.857533 3.425654 2.138147 12 H 3.290036 4.212685 3.478613 2.996785 2.164963 13 H 2.198129 2.498817 1.084497 2.147522 3.404382 14 H 3.404418 4.300922 2.147525 1.084499 2.198118 15 C 3.632998 4.103873 4.570113 4.570075 3.632893 16 H 4.606325 4.966369 5.522339 5.522330 4.606295 17 H 3.754658 4.230628 4.817288 4.817163 3.754338 18 O 3.694440 4.455093 4.192970 3.797123 2.725316 19 O 2.725251 2.926915 3.797222 4.193078 3.694410 20 C 1.962691 2.447267 2.605449 2.965809 2.793060 21 H 2.377884 2.513531 2.797511 3.400217 3.605815 22 C 2.792822 3.625888 2.965577 2.605433 1.962946 23 H 3.605354 4.431164 3.399642 2.797207 2.378047 6 7 8 9 10 6 H 0.000000 7 C 3.509867 0.000000 8 H 4.170866 1.110265 0.000000 9 H 4.212806 1.106462 1.768433 0.000000 10 C 2.200458 1.541945 2.190866 2.182393 0.000000 11 H 2.485593 2.190857 2.313439 2.904504 1.110257 12 H 2.572791 2.182382 2.904588 2.294862 1.106468 13 H 4.300909 3.466550 4.307654 3.771630 3.989127 14 H 2.498862 3.989173 4.939816 4.474874 3.466527 15 C 4.103541 3.337313 2.756627 4.359443 3.337292 16 H 4.966139 4.413214 3.754727 5.419975 4.413242 17 H 4.229979 3.022433 2.274033 3.896008 3.022249 18 O 2.926781 3.493156 3.350426 4.562615 2.935193 19 O 4.454944 2.934793 2.416858 3.933915 3.492899 20 C 3.626083 2.700193 2.752658 3.732343 3.093215 21 H 4.431615 3.501796 3.584519 4.420960 4.061888 22 C 2.447493 3.093188 3.315552 4.161616 2.700459 23 H 2.513844 4.061755 4.382214 5.084144 3.502016 11 12 13 14 15 11 H 0.000000 12 H 1.768439 0.000000 13 H 4.939830 4.474698 0.000000 14 H 4.307656 3.771498 2.526956 0.000000 15 C 2.756685 4.359470 5.457266 5.457203 0.000000 16 H 3.754872 5.420065 6.343022 6.343004 1.098465 17 H 2.273722 3.895872 5.777434 5.777240 1.098052 18 O 2.417556 3.934400 5.124970 4.515188 1.448742 19 O 3.350227 4.562334 4.515364 5.125147 1.448742 20 C 3.315718 4.161608 3.292144 3.817007 2.338241 21 H 4.382422 5.084240 3.135600 4.095663 3.202790 22 C 2.753144 3.732633 3.816701 3.292147 2.338192 23 H 3.585058 4.421218 4.094944 3.135306 3.202853 16 17 18 19 20 16 H 0.000000 17 H 1.859987 0.000000 18 O 2.071540 2.082478 0.000000 19 O 2.071545 2.082484 2.326320 0.000000 20 C 3.083852 3.002045 2.336982 1.423903 0.000000 21 H 3.733790 3.957387 3.256767 2.053655 1.081853 22 C 3.083838 3.001957 1.423859 2.336956 1.476145 23 H 3.733957 3.957343 2.053642 3.256867 2.285764 21 22 23 21 H 0.000000 22 C 2.285766 0.000000 23 H 2.746563 1.081843 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170871 1.1131749 1.0354590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1349486129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000010 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.332500917378E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052007432 0.012078222 -0.023664654 2 1 0.000194102 0.000405309 -0.000260708 3 6 -0.004503076 0.007970179 -0.006681103 4 6 -0.004506707 -0.007972541 -0.006686037 5 6 0.051999910 -0.012083612 -0.023671710 6 1 0.000196868 -0.000406096 -0.000263014 7 6 -0.001070610 -0.000095274 0.001583784 8 1 -0.000312172 0.000237522 0.001276501 9 1 -0.000817920 -0.000418031 -0.001072383 10 6 -0.001068448 0.000096307 0.001579314 11 1 -0.000311178 -0.000237438 0.001273087 12 1 -0.000815809 0.000419164 -0.001071359 13 1 -0.002280364 -0.000897016 0.002838437 14 1 -0.002280316 0.000895398 0.002838168 15 6 -0.004026798 -0.000001677 -0.002276000 16 1 -0.000345177 -0.000000123 -0.000294379 17 1 -0.000040085 -0.000000729 -0.000120107 18 8 -0.001395295 -0.001700174 -0.002492357 19 8 -0.001402041 0.001698755 -0.002496857 20 6 -0.042725334 -0.020304940 0.031860415 21 1 0.003110165 0.002772430 -0.002033697 22 6 -0.042715456 0.020313093 0.031867535 23 1 0.003108308 -0.002768726 -0.002032876 ------------------------------------------------------------------- Cartesian Forces: Max 0.052007432 RMS 0.014097929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010984 at pt 45 Maximum DWI gradient std dev = 0.003257041 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.28845 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012348 -1.333182 0.079059 2 1 0 -0.954817 -2.422926 0.022877 3 6 0 -2.055300 -0.677340 -0.698524 4 6 0 -2.055314 0.677647 -0.698269 5 6 0 -1.012378 1.333176 0.079549 6 1 0 -0.954666 2.422915 0.023688 7 6 0 -0.725425 -0.771243 1.458035 8 1 0 0.263697 -1.156094 1.784486 9 1 0 -1.455616 -1.149599 2.197180 10 6 0 -0.725490 0.770734 1.458322 11 1 0 0.263555 1.155542 1.785028 12 1 0 -1.455810 1.148734 2.197530 13 1 0 -2.689145 -1.266813 -1.351161 14 1 0 -2.689162 1.267356 -1.350694 15 6 0 2.334863 0.000121 0.374873 16 1 0 3.376819 0.000105 0.026764 17 1 0 2.196998 0.000224 1.464365 18 8 0 1.676594 1.162799 -0.183060 19 8 0 1.676617 -1.162673 -0.182845 20 6 0 0.526563 -0.744424 -0.916824 21 1 0 0.434584 -1.362634 -1.802584 22 6 0 0.526521 0.744393 -0.916831 23 1 0 0.434224 1.362601 -1.802546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092707 0.000000 3 C 1.456884 2.185990 0.000000 4 C 2.394880 3.368189 1.354986 0.000000 5 C 2.666358 3.756970 2.394839 1.456858 0.000000 6 H 3.756948 4.845841 3.368169 2.186003 1.092695 7 C 1.516469 2.200081 2.535376 2.918482 2.532024 8 H 2.137319 2.488554 3.431077 3.860633 3.275918 9 H 2.171780 2.568999 2.994621 3.475931 3.293174 10 C 2.532018 3.508925 2.918440 2.535346 1.516463 11 H 3.275974 4.170736 3.860644 3.431078 2.137338 12 H 3.293097 4.211516 3.475782 2.994492 2.171749 13 H 2.204899 2.496492 1.084054 2.146843 3.408580 14 H 3.408621 4.302654 2.146846 1.084056 2.204888 15 C 3.615110 4.100860 4.569974 4.569937 3.615006 16 H 4.587502 4.963281 5.522036 5.522028 4.587473 17 H 3.741249 4.228886 4.818632 4.818510 3.740931 18 O 3.678184 4.452433 4.192714 3.798414 2.707131 19 O 2.707064 2.924893 3.798510 4.192821 3.678152 20 C 1.925270 2.427940 2.591943 2.955696 2.770834 21 H 2.373828 2.527244 2.808576 3.403211 3.592146 22 C 2.770601 3.620680 2.955466 2.591928 1.925525 23 H 3.591692 4.426265 3.402639 2.808271 2.373985 6 7 8 9 10 6 H 0.000000 7 C 3.508925 0.000000 8 H 4.170626 1.110424 0.000000 9 H 4.211636 1.105743 1.768162 0.000000 10 C 2.200091 1.541977 2.190328 2.183272 0.000000 11 H 2.488496 2.190322 2.311637 2.905012 1.110416 12 H 2.569099 2.183261 2.905089 2.298333 1.105749 13 H 4.302641 3.463144 4.308574 3.758465 3.987572 14 H 2.496541 3.987619 4.941845 4.466623 3.463121 15 C 4.100519 3.336706 2.759270 4.360091 3.336684 16 H 4.963041 4.412700 3.757380 5.420789 4.412727 17 H 4.228234 3.022542 2.275347 3.898808 3.022359 18 O 2.924750 3.493338 3.353324 4.563274 2.935618 19 O 4.452275 2.935219 2.422143 3.933901 3.493080 20 C 3.620862 2.684800 2.745113 3.713519 3.082963 21 H 4.426700 3.510983 3.597072 4.429036 4.065776 22 C 2.428153 3.082939 3.313312 4.148872 2.685065 23 H 2.527531 4.065645 4.386308 5.087284 3.511197 11 12 13 14 15 11 H 0.000000 12 H 1.768168 0.000000 13 H 4.941854 4.466452 0.000000 14 H 4.308571 3.758340 2.534169 0.000000 15 C 2.759321 4.360113 5.461224 5.461162 0.000000 16 H 3.757518 5.420874 6.348202 6.348184 1.098568 17 H 2.275035 3.898668 5.779875 5.779683 1.098180 18 O 2.422829 3.934381 5.130999 4.520412 1.447904 19 O 3.353117 4.562991 4.520584 5.131173 1.447905 20 C 3.313465 4.148862 3.286687 3.817904 2.343668 21 H 4.386505 5.087384 3.157632 4.108387 3.195228 22 C 2.745584 3.713808 3.817604 3.286692 2.343617 23 H 3.597595 4.429286 4.107676 3.157338 3.195298 16 17 18 19 20 16 H 0.000000 17 H 1.859751 0.000000 18 O 2.070423 2.082404 0.000000 19 O 2.070429 2.082409 2.325473 0.000000 20 C 3.093322 3.002485 2.344885 1.426984 0.000000 21 H 3.722945 3.954294 3.247039 2.050899 1.084073 22 C 3.093305 3.002394 1.426938 2.344858 1.488818 23 H 3.723122 3.954257 2.050887 3.247150 2.287484 21 22 23 21 H 0.000000 22 C 2.287483 0.000000 23 H 2.725235 1.084062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214786 1.1167806 1.0381164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3579467513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.424342000718E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053954923 0.013190615 -0.025878799 2 1 0.000434672 0.000512754 -0.000366095 3 6 -0.003457307 0.006321207 -0.006114658 4 6 -0.003461702 -0.006324366 -0.006118834 5 6 0.053949963 -0.013195873 -0.025888540 6 1 0.000436970 -0.000513392 -0.000368243 7 6 -0.000731555 -0.000011959 0.001072657 8 1 -0.000394444 0.000236387 0.001478777 9 1 -0.000998230 -0.000492368 -0.001379463 10 6 -0.000728845 0.000013054 0.001067645 11 1 -0.000393485 -0.000236563 0.001475688 12 1 -0.000996184 0.000493687 -0.001378625 13 1 -0.002365307 -0.000969401 0.003127884 14 1 -0.002365469 0.000967596 0.003127762 15 6 -0.004629034 -0.000001867 -0.002537286 16 1 -0.000396306 -0.000000210 -0.000333437 17 1 -0.000054939 -0.000000615 -0.000135969 18 8 -0.002086124 -0.001832546 -0.002670001 19 8 -0.002093456 0.001830795 -0.002674211 20 6 -0.044564740 -0.019371734 0.033862892 21 1 0.002749970 0.002959485 -0.001621728 22 6 -0.044558191 0.019381314 0.033873744 23 1 0.002748822 -0.002956000 -0.001621159 ------------------------------------------------------------------- Cartesian Forces: Max 0.053954923 RMS 0.014669777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007962 at pt 45 Maximum DWI gradient std dev = 0.002424961 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54614 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995442 -1.328960 0.070778 2 1 0 -0.952743 -2.420919 0.021324 3 6 0 -2.056200 -0.675575 -0.700315 4 6 0 -2.056215 0.675881 -0.700062 5 6 0 -0.995472 1.328952 0.071265 6 1 0 -0.952584 2.420907 0.022127 7 6 0 -0.725597 -0.771234 1.458273 8 1 0 0.262096 -1.155256 1.790273 9 1 0 -1.459638 -1.151529 2.191551 10 6 0 -0.725661 0.770725 1.458557 11 1 0 0.261958 1.154704 1.790804 12 1 0 -1.459824 1.150670 2.191903 13 1 0 -2.698016 -1.270545 -1.339221 14 1 0 -2.698034 1.271081 -1.338754 15 6 0 2.333341 0.000121 0.374053 16 1 0 3.375262 0.000104 0.025468 17 1 0 2.196762 0.000222 1.463837 18 8 0 1.676023 1.162362 -0.183695 19 8 0 1.676044 -1.162236 -0.183481 20 6 0 0.512585 -0.750230 -0.906077 21 1 0 0.443919 -1.351700 -1.808093 22 6 0 0.512544 0.750202 -0.906079 23 1 0 0.443556 1.351679 -1.808053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093913 0.000000 3 C 1.465164 2.187375 0.000000 4 C 2.395584 3.365743 1.351456 0.000000 5 C 2.657911 3.750447 2.395539 1.465135 0.000000 6 H 3.750427 4.841826 3.365723 2.187389 1.093901 7 C 1.519544 2.199518 2.537549 2.919434 2.531285 8 H 2.137343 2.491369 3.436222 3.863858 3.272271 9 H 2.178218 2.564796 2.990871 3.472284 3.296035 10 C 2.531282 3.507677 2.919392 2.537520 1.519538 11 H 3.272327 4.170328 3.863865 3.436220 2.137360 12 H 3.295964 4.210082 3.472140 2.990747 2.178189 13 H 2.211396 2.494078 1.083567 2.146860 3.412552 14 H 3.412596 4.304268 2.146864 1.083569 2.211384 15 C 3.597114 4.096853 4.569344 4.569308 3.597009 16 H 4.568535 4.959132 5.521239 5.521233 4.568507 17 H 3.727935 4.226363 4.819537 4.819417 3.727618 18 O 3.661716 4.448859 4.192182 3.799065 2.688800 19 O 2.688732 2.921771 3.799157 4.192289 3.661682 20 C 1.887675 2.407999 2.578093 2.945329 2.748169 21 H 2.366946 2.537846 2.816897 3.404333 3.576273 22 C 2.747942 3.614299 2.945102 2.578079 1.887927 23 H 3.575828 4.419136 3.403765 2.816594 2.367099 6 7 8 9 10 6 H 0.000000 7 C 3.507677 0.000000 8 H 4.170219 1.110512 0.000000 9 H 4.210202 1.105050 1.767882 0.000000 10 C 2.199528 1.541959 2.189773 2.184276 0.000000 11 H 2.491305 2.189767 2.309960 2.905719 1.110504 12 H 2.564901 2.184266 2.905789 2.302199 1.105056 13 H 4.304256 3.459150 4.309210 3.743541 3.985540 14 H 2.494132 3.985588 4.943713 4.457097 3.459127 15 C 4.096506 3.335810 2.762360 4.360767 3.335787 16 H 4.958886 4.411909 3.760478 5.421663 4.411936 17 H 4.225709 3.022476 2.276976 3.901968 3.022293 18 O 2.921621 3.493226 3.356649 4.563798 2.935721 19 O 4.448693 2.935323 2.427963 3.933623 3.492967 20 C 3.614469 2.669023 2.738082 3.694049 3.072141 21 H 4.419557 3.517649 3.608308 4.434044 4.067384 22 C 2.408199 3.072120 3.311165 4.135383 2.669285 23 H 2.538113 4.067255 4.389260 5.087733 3.517858 11 12 13 14 15 11 H 0.000000 12 H 1.767888 0.000000 13 H 4.943717 4.456931 0.000000 14 H 4.309203 3.743421 2.541626 0.000000 15 C 2.762404 4.360785 5.464838 5.464777 0.000000 16 H 3.760609 5.421743 6.353081 6.353063 1.098686 17 H 2.276664 3.901824 5.781940 5.781749 1.098309 18 O 2.428639 3.934099 5.136778 4.525302 1.447051 19 O 3.356435 4.563513 4.525468 5.136949 1.447052 20 C 3.311307 4.135371 3.281204 3.818505 2.348811 21 H 4.389445 5.087834 3.177764 4.119603 3.187334 22 C 2.738539 3.694334 3.818210 3.281210 2.348758 23 H 3.608816 4.434288 4.118900 3.177472 3.187410 16 17 18 19 20 16 H 0.000000 17 H 1.859508 0.000000 18 O 2.069301 2.082330 0.000000 19 O 2.069308 2.082334 2.324598 0.000000 20 C 3.102531 3.002686 2.352324 1.430220 0.000000 21 H 3.712424 3.950402 3.236859 2.047777 1.086331 22 C 3.102512 3.002592 1.430174 2.352296 1.500432 23 H 3.712607 3.950371 2.047768 3.236978 2.288306 21 22 23 21 H 0.000000 22 C 2.288303 0.000000 23 H 2.703378 1.086320 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263516 1.1206382 1.0409096 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6130069689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.518396683781E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-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 0.054374593 0.013841755 -0.027200664 2 1 0.000682165 0.000600854 -0.000470774 3 6 -0.002296293 0.004858716 -0.005389196 4 6 -0.002301139 -0.004862683 -0.005392683 5 6 0.054373147 -0.013847316 -0.027213314 6 1 0.000684047 -0.000601393 -0.000472778 7 6 -0.000365780 0.000063861 0.000437813 8 1 -0.000477763 0.000215442 0.001640146 9 1 -0.001162744 -0.000544704 -0.001670026 10 6 -0.000362576 -0.000062673 0.000432261 11 1 -0.000476837 -0.000215814 0.001637326 12 1 -0.001160769 0.000546185 -0.001669383 13 1 -0.002369337 -0.001009152 0.003349237 14 1 -0.002369664 0.001007199 0.003349249 15 6 -0.005146401 -0.000002001 -0.002726210 16 1 -0.000441813 -0.000000268 -0.000365496 17 1 -0.000072743 -0.000000551 -0.000148942 18 8 -0.002837842 -0.001909061 -0.002775079 19 8 -0.002845585 0.001907023 -0.002779129 20 6 -0.044988210 -0.017916602 0.034878489 21 1 0.002273847 0.003032707 -0.001172059 22 6 -0.044985545 0.017927908 0.034892789 23 1 0.002273242 -0.003029433 -0.001171576 ------------------------------------------------------------------- Cartesian Forces: Max 0.054374593 RMS 0.014829788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001904904 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80382 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978589 -1.324600 0.062209 2 1 0 -0.949771 -2.418623 0.019395 3 6 0 -2.056732 -0.674231 -0.701868 4 6 0 -2.056749 0.674536 -0.701616 5 6 0 -0.978619 1.324590 0.062692 6 1 0 -0.949606 2.418609 0.020191 7 6 0 -0.725657 -0.771203 1.458301 8 1 0 0.260192 -1.154527 1.796588 9 1 0 -1.464239 -1.153614 2.184894 10 6 0 -0.725720 0.770694 1.458584 11 1 0 0.260057 1.153973 1.797109 12 1 0 -1.464418 1.152760 2.185248 13 1 0 -2.706792 -1.274377 -1.326563 14 1 0 -2.706812 1.274906 -1.326095 15 6 0 2.331671 0.000120 0.373184 16 1 0 3.373546 0.000103 0.024063 17 1 0 2.196455 0.000220 1.463267 18 8 0 1.675272 1.161912 -0.184348 19 8 0 1.675291 -1.161787 -0.184136 20 6 0 0.498652 -0.755539 -0.895144 21 1 0 0.451395 -1.340630 -1.811915 22 6 0 0.498611 0.755515 -0.895142 23 1 0 0.451030 1.340621 -1.811873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095240 0.000000 3 C 1.472816 2.188261 0.000000 4 C 2.396331 3.363464 1.348767 0.000000 5 C 2.649190 3.743575 2.396282 1.472786 0.000000 6 H 3.743557 4.837232 3.363444 2.188278 1.095228 7 C 1.522923 2.198789 2.539192 2.920138 2.530625 8 H 2.138124 2.494067 3.441091 3.867132 3.269109 9 H 2.184234 2.560139 2.985674 3.467728 3.298645 10 C 2.530625 3.506168 2.920095 2.539163 1.522916 11 H 3.269165 4.169820 3.867135 3.441086 2.138138 12 H 3.298581 4.208392 3.467589 2.985554 2.184209 13 H 2.217633 2.491590 1.083050 2.147412 3.416320 14 H 3.416369 4.305774 2.147417 1.083051 2.217622 15 C 3.579023 4.091864 4.568212 4.568179 3.578917 16 H 4.549436 4.953921 5.519930 5.519925 4.549407 17 H 3.714702 4.223069 4.819989 4.819871 3.714386 18 O 3.645067 4.444390 4.191313 3.799089 2.670325 19 O 2.670257 2.917536 3.799178 4.191419 3.645029 20 C 1.850026 2.387500 2.563972 2.934730 2.725201 21 H 2.357425 2.545394 2.822586 3.403592 3.558439 22 C 2.724981 3.606847 2.934503 2.563957 1.850271 23 H 3.558005 4.409955 3.403030 2.822285 2.357573 6 7 8 9 10 6 H 0.000000 7 C 3.506168 0.000000 8 H 4.169712 1.110529 0.000000 9 H 4.208510 1.104391 1.767611 0.000000 10 C 2.198800 1.541897 2.189234 2.185383 0.000000 11 H 2.493998 2.189229 2.308499 2.906635 1.110521 12 H 2.560249 2.185373 2.906701 2.306374 1.104396 13 H 4.305763 3.454497 4.309458 3.726774 3.982964 14 H 2.491648 3.983013 4.945342 4.446204 3.454474 15 C 4.091512 3.334617 2.765920 4.361459 3.334594 16 H 4.953668 4.410830 3.764039 5.422584 4.410855 17 H 4.222413 3.022227 2.278959 3.905478 3.022045 18 O 2.917380 3.492806 3.360424 4.564154 2.935479 19 O 4.444217 2.935082 2.434301 3.933067 3.492544 20 C 3.607007 2.652900 2.731570 3.673967 3.060802 21 H 4.410361 3.521933 3.618354 4.436114 4.066872 22 C 2.387686 3.060783 3.309156 4.121186 2.653157 23 H 2.545643 4.066747 4.391261 5.085627 3.522136 11 12 13 14 15 11 H 0.000000 12 H 1.767617 0.000000 13 H 4.945342 4.446043 0.000000 14 H 4.309448 3.726659 2.549283 0.000000 15 C 2.765958 4.361473 5.468052 5.467992 0.000000 16 H 3.764163 5.422660 6.357594 6.357578 1.098813 17 H 2.278647 3.905329 5.783561 5.783371 1.098437 18 O 2.434968 3.933538 5.142241 4.529791 1.446189 19 O 3.360203 4.563867 4.529952 5.142409 1.446191 20 C 3.309288 4.121172 3.275696 3.818824 2.353643 21 H 4.391436 5.085729 3.195950 4.129324 3.179262 22 C 2.732012 3.674246 3.818534 3.275702 2.353588 23 H 3.618848 4.436351 4.128630 3.195663 3.179343 16 17 18 19 20 16 H 0.000000 17 H 1.859261 0.000000 18 O 2.068181 2.082257 0.000000 19 O 2.068189 2.082260 2.323699 0.000000 20 C 3.111423 3.002634 2.359298 1.433545 0.000000 21 H 3.702344 3.945875 3.226386 2.044400 1.088592 22 C 3.111404 3.002538 1.433498 2.359270 1.511055 23 H 3.702533 3.945848 2.044392 3.226513 2.288350 21 22 23 21 H 0.000000 22 C 2.288346 0.000000 23 H 2.681251 1.088581 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316925 1.1247470 1.0438397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8998379770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000135 0.000000 0.000126 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.612368531775E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.053552221 0.014038478 -0.027670975 2 1 0.000915223 0.000661915 -0.000567330 3 6 -0.001123612 0.003665323 -0.004594133 4 6 -0.001128575 -0.003670093 -0.004597038 5 6 0.053555031 -0.014044723 -0.027686668 6 1 0.000916741 -0.000662409 -0.000569197 7 6 -0.000016237 0.000126774 -0.000257966 8 1 -0.000559305 0.000178787 0.001758415 9 1 -0.001305655 -0.000573558 -0.001931044 10 6 -0.000012542 -0.000125484 -0.000264089 11 1 -0.000558407 -0.000179311 0.001755842 12 1 -0.001303768 0.000575186 -0.001930614 13 1 -0.002311220 -0.001021757 0.003511326 14 1 -0.002311669 0.001019695 0.003511458 15 6 -0.005580932 -0.000002099 -0.002849460 16 1 -0.000482013 -0.000000301 -0.000391508 17 1 -0.000092842 -0.000000517 -0.000159200 18 8 -0.003610049 -0.001935169 -0.002818769 19 8 -0.003618005 0.001932922 -0.002822752 20 6 -0.044213930 -0.016175023 0.035021320 21 1 0.001752628 0.003013915 -0.000743487 22 6 -0.044215477 0.016188256 0.035038818 23 1 0.001752394 -0.003010807 -0.000742947 ------------------------------------------------------------------- Cartesian Forces: Max 0.053555031 RMS 0.014643489 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= -0.0010560669 Current lowest Hessian eigenvalue = 0.0006212078 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579279 at pt 47 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06152 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961795 -1.320150 0.053426 2 1 0 -0.945901 -2.416094 0.017080 3 6 0 -2.056907 -0.673201 -0.703197 4 6 0 -2.056925 0.673504 -0.702945 5 6 0 -0.961824 1.320138 0.053903 6 1 0 -0.945731 2.416077 0.017870 7 6 0 -0.725613 -0.771153 1.458105 8 1 0 0.257948 -1.153944 1.803415 9 1 0 -1.469445 -1.155812 2.177173 10 6 0 -0.725674 0.770645 1.458386 11 1 0 0.257816 1.153388 1.803927 12 1 0 -1.469617 1.154965 2.177528 13 1 0 -2.715453 -1.278303 -1.313112 14 1 0 -2.715474 1.278824 -1.312644 15 6 0 2.329837 0.000119 0.372266 16 1 0 3.371650 0.000101 0.022538 17 1 0 2.196061 0.000218 1.462650 18 8 0 1.674321 1.161452 -0.185020 19 8 0 1.674338 -1.161328 -0.184808 20 6 0 0.484822 -0.760386 -0.884053 21 1 0 0.457059 -1.329499 -1.814253 22 6 0 0.484781 0.760367 -0.884044 23 1 0 0.456694 1.329501 -1.814209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096662 0.000000 3 C 1.479963 2.188792 0.000000 4 C 2.397095 3.361313 1.346704 0.000000 5 C 2.640288 3.736448 2.397041 1.479933 0.000000 6 H 3.736431 4.832172 3.361293 2.188810 1.096650 7 C 1.526533 2.197933 2.540308 2.920542 2.530035 8 H 2.139593 2.496651 3.445688 3.870406 3.266453 9 H 2.189753 2.555075 2.979019 3.462168 3.300952 10 C 2.530037 3.504450 2.920498 2.540279 1.526526 11 H 3.266511 4.169287 3.870405 3.445681 2.139605 12 H 3.300892 4.206456 3.462033 2.978903 2.189731 13 H 2.223621 2.489035 1.082510 2.148374 3.419918 14 H 3.419971 4.307200 2.148380 1.082512 2.223611 15 C 3.560844 4.085915 4.566563 4.566531 3.560735 16 H 4.530206 4.947654 5.518085 5.518082 4.530174 17 H 3.701532 4.219024 4.819971 4.819855 3.701215 18 O 3.628266 4.439059 4.190050 3.798492 2.651703 19 O 2.651637 2.912191 3.798577 4.190155 3.628224 20 C 1.812430 2.366512 2.549646 2.923922 2.702060 21 H 2.345519 2.550052 2.825809 3.401050 3.538900 22 C 2.701848 3.598442 2.923696 2.549630 1.812665 23 H 3.538477 4.398907 3.400493 2.825512 2.345660 6 7 8 9 10 6 H 0.000000 7 C 3.504450 0.000000 8 H 4.169181 1.110477 0.000000 9 H 4.206574 1.103769 1.767366 0.000000 10 C 2.197944 1.541799 2.188744 2.186570 0.000000 11 H 2.496579 2.188740 2.307332 2.907773 1.110470 12 H 2.555188 2.186560 2.907834 2.310777 1.103774 13 H 4.307189 3.449102 4.309213 3.708049 3.979775 14 H 2.489097 3.979824 4.946657 4.433831 3.449080 15 C 4.085559 3.333119 2.769978 4.362156 3.333094 16 H 4.947397 4.409450 3.768088 5.423540 4.409474 17 H 4.218367 3.021790 2.281336 3.909333 3.021608 18 O 2.912031 3.492063 3.364676 4.564311 2.934875 19 O 4.438882 2.934479 2.441157 3.932220 3.491800 20 C 3.598593 2.636469 2.725590 3.653303 3.048996 21 H 4.399300 3.524030 3.627393 4.435433 4.064434 22 C 2.366683 3.048978 3.307337 4.106311 2.636719 23 H 2.550285 4.064312 4.392516 5.081134 3.524229 11 12 13 14 15 11 H 0.000000 12 H 1.767372 0.000000 13 H 4.946653 4.433674 0.000000 14 H 4.309199 3.707938 2.557127 0.000000 15 C 2.770010 4.362166 5.470814 5.470756 0.000000 16 H 3.768206 5.423611 6.361690 6.361676 1.098947 17 H 2.281023 3.909179 5.784673 5.784485 1.098560 18 O 2.441815 3.932686 5.147340 4.533830 1.445324 19 O 3.364448 4.564022 4.533985 5.147505 1.445326 20 C 3.307461 4.106297 3.270182 3.818896 2.358132 21 H 4.392681 5.081236 3.212257 4.137623 3.171127 22 C 2.726016 3.653574 3.818608 3.270188 2.358076 23 H 3.627874 4.435662 4.136938 3.211976 3.171212 16 17 18 19 20 16 H 0.000000 17 H 1.859013 0.000000 18 O 2.067061 2.082185 0.000000 19 O 2.067070 2.082187 2.322780 0.000000 20 C 3.119940 3.002311 2.365802 1.436888 0.000000 21 H 3.692761 3.940859 3.215737 2.040868 1.090840 22 C 3.119921 3.002212 1.436840 2.365774 1.520753 23 H 3.692954 3.940836 2.040860 3.215872 2.287709 21 22 23 21 H 0.000000 22 C 2.287706 0.000000 23 H 2.659000 1.090829 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374795 1.1291087 1.0469077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2179397563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000178 0.000000 0.000154 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.704249352249E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.051609495 0.013777493 -0.027309740 2 1 0.001118635 0.000690834 -0.000649663 3 6 0.000004741 0.002727518 -0.003771795 4 6 -0.000000014 -0.002733072 -0.003774266 5 6 0.051617055 -0.013784742 -0.027328417 6 1 0.001119849 -0.000691321 -0.000651408 7 6 0.000288140 0.000174242 -0.000963769 8 1 -0.000636585 0.000130605 0.001832713 9 1 -0.001422476 -0.000578500 -0.002152354 10 6 0.000292353 -0.000172858 -0.000970509 11 1 -0.000635720 -0.000131248 0.001830383 12 1 -0.001420689 0.000580263 -0.002152170 13 1 -0.002203434 -0.001010856 0.003617095 14 1 -0.002203949 0.001008720 0.003617346 15 6 -0.005931928 -0.000002155 -0.002912531 16 1 -0.000516693 -0.000000317 -0.000411843 17 1 -0.000114634 -0.000000504 -0.000166874 18 8 -0.004364477 -0.001912695 -0.002806455 19 8 -0.004372471 0.001910341 -0.002810475 20 6 -0.042347413 -0.014259796 0.034327143 21 1 0.001236774 0.002922294 -0.000370323 22 6 -0.042353321 0.014275068 0.034347542 23 1 0.001236762 -0.002919314 -0.000369629 ------------------------------------------------------------------- Cartesian Forces: Max 0.051617055 RMS 0.014135846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31922 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945062 -1.315660 0.044497 2 1 0 -0.941126 -2.413396 0.014371 3 6 0 -2.056724 -0.672402 -0.704309 4 6 0 -2.056744 0.672703 -0.704058 5 6 0 -0.945088 1.315646 0.044967 6 1 0 -0.940952 2.413377 0.015154 7 6 0 -0.725476 -0.771089 1.457668 8 1 0 0.255312 -1.153544 1.810762 9 1 0 -1.475300 -1.158085 2.168324 10 6 0 -0.725536 0.770581 1.457946 11 1 0 0.255183 1.152985 1.811265 12 1 0 -1.475465 1.157245 2.168679 13 1 0 -2.724004 -1.282327 -1.298747 14 1 0 -2.724027 1.282839 -1.298277 15 6 0 2.327817 0.000119 0.371294 16 1 0 3.369543 0.000100 0.020875 17 1 0 2.195560 0.000216 1.461980 18 8 0 1.673144 1.160983 -0.185712 19 8 0 1.673159 -1.160859 -0.185501 20 6 0 0.471157 -0.764797 -0.872829 21 1 0 0.461005 -1.318324 -1.815326 22 6 0 0.471113 0.764783 -0.872813 23 1 0 0.460641 1.318337 -1.815278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098156 0.000000 3 C 1.486702 2.189091 0.000000 4 C 2.397866 3.359279 1.345106 0.000000 5 C 2.631306 3.729170 2.397808 1.486672 0.000000 6 H 3.729155 4.826774 3.359257 2.189110 1.098144 7 C 1.530304 2.196994 2.540886 2.920594 2.529509 8 H 2.141699 2.499142 3.450013 3.873642 3.264336 9 H 2.194681 2.549639 2.970852 3.455494 3.302895 10 C 2.529513 3.502584 2.920549 2.540858 1.530297 11 H 3.264394 4.168820 3.873637 3.450004 2.141710 12 H 3.302838 4.204288 3.455363 2.970738 2.194663 13 H 2.229360 2.486413 1.081955 2.149659 3.423386 14 H 3.423442 4.308589 2.149665 1.081956 2.229351 15 C 3.542571 4.079024 4.564363 4.564332 3.542458 16 H 4.510831 4.940332 5.515662 5.515660 4.510796 17 H 3.688401 4.214250 4.819455 4.819341 3.688082 18 O 3.611339 4.432903 4.188337 3.797258 2.632921 19 O 2.632859 2.905734 3.797339 4.188440 3.611290 20 C 1.774997 2.345112 2.535177 2.912932 2.678869 21 H 2.331517 2.552048 2.826754 3.396788 3.517895 22 C 2.678666 3.589197 2.912706 2.535156 1.775217 23 H 3.517486 4.386161 3.396237 2.826461 2.331650 6 7 8 9 10 6 H 0.000000 7 C 3.502585 0.000000 8 H 4.168715 1.110357 0.000000 9 H 4.204404 1.103193 1.767169 0.000000 10 C 2.197006 1.541669 2.188332 2.187815 0.000000 11 H 2.499069 2.188328 2.306529 2.909142 1.110350 12 H 2.549753 2.187805 2.909199 2.315330 1.103197 13 H 4.308577 3.442863 4.308359 3.687178 3.975885 14 H 2.486479 3.975935 4.947580 4.419814 3.442840 15 C 4.078665 3.331301 2.774579 4.362849 3.331274 16 H 4.940071 4.407752 3.772668 5.424521 4.407775 17 H 4.213592 3.021155 2.284158 3.913540 3.020973 18 O 2.905570 3.490985 3.369450 4.564237 2.933887 19 O 4.432720 2.933492 2.448554 3.931068 3.490719 20 C 3.589339 2.619768 2.720179 3.632076 3.036770 21 H 4.386540 3.524158 3.635654 4.432203 4.060260 22 C 2.345267 3.036753 3.305771 4.090777 2.620008 23 H 2.552265 4.060142 4.393237 5.074408 3.524351 11 12 13 14 15 11 H 0.000000 12 H 1.767174 0.000000 13 H 4.947573 4.419661 0.000000 14 H 4.308342 3.687068 2.565166 0.000000 15 C 2.774605 4.362853 5.473080 5.473022 0.000000 16 H 3.772781 5.424587 6.365323 6.365310 1.099084 17 H 2.283843 3.913383 5.785209 5.785022 1.098676 18 O 2.449204 3.931528 5.152041 4.537375 1.444458 19 O 3.369215 4.563947 4.537523 5.152202 1.444461 20 C 3.305888 4.090764 3.264705 3.818772 2.362229 21 H 4.393392 5.074510 3.226830 4.144613 3.163002 22 C 2.720589 3.632336 3.818488 3.264709 2.362173 23 H 3.636121 4.432423 4.143938 3.226556 3.163091 16 17 18 19 20 16 H 0.000000 17 H 1.858768 0.000000 18 O 2.065937 2.082111 0.000000 19 O 2.065946 2.082113 2.321842 0.000000 20 C 3.128005 3.001690 2.371820 1.440172 0.000000 21 H 3.683675 3.935475 3.204978 2.037263 1.093067 22 C 3.127988 3.001589 1.440125 2.371795 1.529580 23 H 3.683873 3.935456 2.037256 3.205119 2.286432 21 22 23 21 H 0.000000 22 C 2.286430 0.000000 23 H 2.636661 1.093057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436901 1.1337311 1.0501171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5670514061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.792105161498E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.048567634 0.013044013 -0.026116124 2 1 0.001280946 0.000683991 -0.000712353 3 6 0.001054623 0.002000294 -0.002938927 4 6 0.001050424 -0.002006617 -0.002941095 5 6 0.048580108 -0.013052465 -0.026137498 6 1 0.001281909 -0.000684509 -0.000713982 7 6 0.000524994 0.000204554 -0.001636530 8 1 -0.000707217 0.000074781 0.001862304 9 1 -0.001509172 -0.000559258 -0.002324175 10 6 0.000529765 -0.000203100 -0.001643928 11 1 -0.000706386 -0.000075511 0.001860222 12 1 -0.001507501 0.000561142 -0.002324269 13 1 -0.002054010 -0.000978053 0.003664612 14 1 -0.002054537 0.000975889 0.003664967 15 6 -0.006193565 -0.000002173 -0.002918286 16 1 -0.000545024 -0.000000315 -0.000426243 17 1 -0.000137613 -0.000000504 -0.000171911 18 8 -0.005061911 -0.001840229 -0.002738745 19 8 -0.005069777 0.001837892 -0.002742891 20 6 -0.039418851 -0.012215387 0.032777461 21 1 0.000762024 0.002772553 -0.000071914 22 6 -0.039428967 0.012232652 0.032800308 23 1 0.000762103 -0.002769640 -0.000071001 ------------------------------------------------------------------- Cartesian Forces: Max 0.048580108 RMS 0.013307461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307848 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57692 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.928391 -1.311191 0.035488 2 1 0 -0.935417 -2.410602 0.011249 3 6 0 -2.056169 -0.671777 -0.705201 4 6 0 -2.056190 0.672076 -0.704951 5 6 0 -0.928411 1.311173 0.035950 6 1 0 -0.935238 2.410581 0.012025 7 6 0 -0.725259 -0.771011 1.456969 8 1 0 0.252208 -1.153365 1.818679 9 1 0 -1.481891 -1.160394 2.158231 10 6 0 -0.725317 0.770504 1.457245 11 1 0 0.252083 1.152802 1.819174 12 1 0 -1.482049 1.159562 2.158585 13 1 0 -2.732477 -1.286468 -1.283273 14 1 0 -2.732502 1.286971 -1.282801 15 6 0 2.325574 0.000118 0.370260 16 1 0 3.367177 0.000099 0.019043 17 1 0 2.194922 0.000214 1.461246 18 8 0 1.671706 1.160507 -0.186429 19 8 0 1.671720 -1.160384 -0.186219 20 6 0 0.457727 -0.768780 -0.861498 21 1 0 0.463351 -1.307059 -1.815357 22 6 0 0.457679 0.768773 -0.861474 23 1 0 0.462987 1.307085 -1.815305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099701 0.000000 3 C 1.493102 2.189269 0.000000 4 C 2.398651 3.357377 1.343853 0.000000 5 C 2.622364 3.721864 2.398590 1.493072 0.000000 6 H 3.721852 4.821184 3.357355 2.189289 1.099690 7 C 1.534166 2.196027 2.540895 2.920236 2.529042 8 H 2.144410 2.501580 3.454056 3.876809 3.262810 9 H 2.198895 2.543853 2.961044 3.447546 3.304399 10 C 2.529048 3.500640 2.920191 2.540866 1.534160 11 H 3.262869 4.168525 3.876801 3.454046 2.144419 12 H 3.304345 4.201896 3.447417 2.960932 2.198881 13 H 2.234830 2.483725 1.081389 2.151212 3.426768 14 H 3.426828 4.310003 2.151219 1.081390 2.234823 15 C 3.524186 4.071182 4.561549 4.561520 3.524067 16 H 4.491287 4.931922 5.512589 5.512589 4.491245 17 H 3.675276 4.208747 4.818386 4.818274 3.674955 18 O 3.594307 4.425945 4.186101 3.795345 2.613956 19 O 2.613900 2.898137 3.795422 4.186204 3.594250 20 C 1.737848 2.323384 2.520617 2.901784 2.655748 21 H 2.315727 2.551636 2.825599 3.390880 3.495637 22 C 2.655556 3.579216 2.901557 2.520592 1.738048 23 H 3.495244 4.371845 3.390335 2.825310 2.315848 6 7 8 9 10 6 H 0.000000 7 C 3.500641 0.000000 8 H 4.168422 1.110167 0.000000 9 H 4.202010 1.102669 1.767044 0.000000 10 C 2.196038 1.541515 2.188027 2.189098 0.000000 11 H 2.501505 2.188024 2.306167 2.910756 1.110160 12 H 2.543968 2.189088 2.910810 2.319955 1.102673 13 H 4.309992 3.435628 4.306758 3.663851 3.971178 14 H 2.483794 3.971229 4.948021 4.403898 3.435605 15 C 4.070818 3.329138 2.779800 4.363532 3.329109 16 H 4.931658 4.405710 3.777857 5.425526 4.405730 17 H 4.208090 3.020309 2.287497 3.918131 3.020126 18 O 2.897970 3.489550 3.374824 4.563900 2.932488 19 O 4.425756 2.932096 2.456559 3.929593 3.489282 20 C 3.579348 2.602835 2.715418 3.610296 3.024162 21 H 4.372210 3.522536 3.643408 4.426610 4.054518 22 C 2.323521 3.024145 3.304550 4.074583 2.603063 23 H 2.551837 4.054404 4.393641 5.065568 3.522722 11 12 13 14 15 11 H 0.000000 12 H 1.767048 0.000000 13 H 4.948011 4.403750 0.000000 14 H 4.306739 3.663742 2.573438 0.000000 15 C 2.779820 4.363532 5.474792 5.474736 0.000000 16 H 3.777964 5.425587 6.368442 6.368432 1.099223 17 H 2.287181 3.917970 5.785084 5.784899 1.098782 18 O 2.457201 3.930046 5.156314 4.540383 1.443589 19 O 3.374582 4.563607 4.540525 5.156472 1.443592 20 C 3.304659 4.074572 3.259339 3.818530 2.365858 21 H 4.393787 5.065670 3.239885 4.150432 3.154917 22 C 2.715810 3.610542 3.818248 3.259340 2.365805 23 H 3.643861 4.426819 4.149766 3.239617 3.155010 16 17 18 19 20 16 H 0.000000 17 H 1.858530 0.000000 18 O 2.064797 2.082035 0.000000 19 O 2.064807 2.082036 2.320890 0.000000 20 C 3.135511 3.000724 2.377312 1.443306 0.000000 21 H 3.675036 3.929813 3.194121 2.033656 1.095272 22 C 3.135499 3.000621 1.443262 2.377290 1.537553 23 H 3.675237 3.929796 2.033648 3.194269 2.284511 21 22 23 21 H 0.000000 22 C 2.284513 0.000000 23 H 2.614144 1.095263 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503061 1.1386329 1.0534770 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9475221648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000267 0.000000 0.000201 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.873951173324E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.044387662 0.011814193 -0.024073403 2 1 0.001392479 0.000638506 -0.000750107 3 6 0.001998746 0.001434973 -0.002097845 4 6 0.001995450 -0.001442048 -0.002099833 5 6 0.044404728 -0.011823869 -0.024096833 6 1 0.001393239 -0.000639075 -0.000751620 7 6 0.000673153 0.000215432 -0.002236711 8 1 -0.000768680 0.000014919 0.001845517 9 1 -0.001561152 -0.000515039 -0.002435181 10 6 0.000678530 -0.000213943 -0.002244776 11 1 -0.000767885 -0.000015711 0.001843690 12 1 -0.001559614 0.000517027 -0.002435586 13 1 -0.001867698 -0.000922572 0.003647164 14 1 -0.001868177 0.000920428 0.003647607 15 6 -0.006352144 -0.000002149 -0.002865596 16 1 -0.000565383 -0.000000297 -0.000433701 17 1 -0.000161358 -0.000000515 -0.000174049 18 8 -0.005658112 -0.001712762 -0.002611804 19 8 -0.005665697 0.001710591 -0.002616146 20 6 -0.035411029 -0.010051441 0.030315425 21 1 0.000353816 0.002573959 0.000141325 22 6 -0.035424765 0.010070450 0.030339985 23 1 0.000353889 -0.002571057 0.000142480 ------------------------------------------------------------------- Cartesian Forces: Max 0.044404728 RMS 0.012144703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005560 at pt 19 Maximum DWI gradient std dev = 0.001351572 at pt 36 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83462 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911782 -1.306819 0.026470 2 1 0 -0.928693 -2.407804 0.007676 3 6 0 -2.055201 -0.671284 -0.705852 4 6 0 -2.055224 0.671580 -0.705603 5 6 0 -0.911794 1.306798 0.026923 6 1 0 -0.928512 2.407780 0.008445 7 6 0 -0.724981 -0.770925 1.455975 8 1 0 0.248513 -1.153455 1.827274 9 1 0 -1.489372 -1.162689 2.146694 10 6 0 -0.725037 0.770418 1.456247 11 1 0 0.248391 1.152889 1.827761 12 1 0 -1.489523 1.161867 2.147045 13 1 0 -2.740936 -1.290757 -1.266375 14 1 0 -2.740964 1.291250 -1.265902 15 6 0 2.323046 0.000117 0.369146 16 1 0 3.364481 0.000098 0.016994 17 1 0 2.194101 0.000212 1.460431 18 8 0 1.669955 1.160026 -0.187177 19 8 0 1.669966 -1.159903 -0.186968 20 6 0 0.444629 -0.772322 -0.850095 21 1 0 0.464219 -1.295594 -1.814573 22 6 0 0.444575 0.772322 -0.850061 23 1 0 0.463855 1.295634 -1.814515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101275 0.000000 3 C 1.499203 2.189439 0.000000 4 C 2.399470 3.355659 1.342865 0.000000 5 C 2.613617 3.714690 2.399406 1.499175 0.000000 6 H 3.714681 4.815584 3.355635 2.189460 1.101264 7 C 1.538038 2.195095 2.540258 2.919381 2.528640 8 H 2.147720 2.504025 3.457791 3.879875 3.261966 9 H 2.202211 2.537729 2.949350 3.438071 3.305358 10 C 2.528647 3.498704 2.919336 2.540229 1.538034 11 H 3.262027 4.168546 3.879864 3.457779 2.147728 12 H 3.305305 4.199284 3.437945 2.949238 2.202202 13 H 2.239981 2.480973 1.080816 2.153006 3.430112 14 H 3.430175 4.311534 2.153014 1.080817 2.239977 15 C 3.505656 4.062333 4.558010 4.557982 3.505528 16 H 4.471526 4.922339 5.508740 5.508742 4.471476 17 H 3.662114 4.202485 4.816665 4.816555 3.661789 18 O 3.577197 4.418184 4.183242 3.792664 2.594766 19 O 2.594718 2.889320 3.792738 4.183342 3.577129 20 C 1.701148 2.301431 2.506026 2.890501 2.632828 21 H 2.298465 2.549079 2.822499 3.383368 3.472314 22 C 2.632649 3.568582 2.890273 2.505995 1.701324 23 H 3.471940 4.356033 3.382831 2.822212 2.298571 6 7 8 9 10 6 H 0.000000 7 C 3.498704 0.000000 8 H 4.168444 1.109902 0.000000 9 H 4.199395 1.102209 1.767020 0.000000 10 C 2.195105 1.541344 2.187864 2.190395 0.000000 11 H 2.503949 2.187862 2.306345 2.912635 1.109896 12 H 2.537843 2.190386 2.912686 2.324556 1.102213 13 H 4.311522 3.427170 4.304222 3.637562 3.965472 14 H 2.481044 3.965522 4.947858 4.385671 3.427145 15 C 4.061967 3.326586 2.785778 4.364210 3.326554 16 H 4.922072 4.403276 3.783789 5.426563 4.403294 17 H 4.201828 3.019224 2.291470 3.923171 3.019040 18 O 2.889150 3.487727 3.380933 4.563256 2.930635 19 O 4.417990 2.930245 2.465308 3.927773 3.487454 20 C 3.568705 2.585720 2.711463 3.587965 3.011210 21 H 4.356383 3.519369 3.650997 4.418802 4.047345 22 C 2.301547 3.011192 3.303814 4.057704 2.585934 23 H 2.549261 4.047234 4.393978 5.054663 3.519545 11 12 13 14 15 11 H 0.000000 12 H 1.767023 0.000000 13 H 4.947845 4.385526 0.000000 14 H 4.304200 3.637451 2.582007 0.000000 15 C 2.785792 4.364204 5.475875 5.475820 0.000000 16 H 3.783890 5.426618 6.370986 6.370978 1.099362 17 H 2.291153 3.923006 5.784174 5.783990 1.098876 18 O 2.465942 3.928218 5.160133 4.542804 1.442710 19 O 3.380683 4.562961 4.542940 5.160286 1.442714 20 C 3.303916 4.057695 3.254211 3.818276 2.368895 21 H 4.394115 5.054764 3.251701 4.155238 3.146861 22 C 2.711836 3.588193 3.817996 3.254208 2.368844 23 H 3.651435 4.418997 4.154583 3.251439 3.146956 16 17 18 19 20 16 H 0.000000 17 H 1.858305 0.000000 18 O 2.063623 2.081948 0.000000 19 O 2.063634 2.081948 2.319929 0.000000 20 C 3.142294 2.999332 2.382195 1.446170 0.000000 21 H 3.666739 3.923933 3.183126 2.030107 1.097458 22 C 3.142287 2.999228 1.446128 2.382178 1.544644 23 H 3.666944 3.923919 2.030098 3.183281 2.281867 21 22 23 21 H 0.000000 22 C 2.281874 0.000000 23 H 2.591229 1.097451 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573171 1.1438512 1.0570051 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3606969081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.947686261532E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.39D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.039002231 0.010061947 -0.021160236 2 1 0.001443496 0.000552172 -0.000757203 3 6 0.002806328 0.000988852 -0.001241599 4 6 0.002804268 -0.000996657 -0.001243536 5 6 0.039022846 -0.010072593 -0.021184576 6 1 0.001444085 -0.000552790 -0.000758590 7 6 0.000707902 0.000202993 -0.002723401 8 1 -0.000817877 -0.000045347 0.001778736 9 1 -0.001571970 -0.000444034 -0.002470222 10 6 0.000713915 -0.000201522 -0.002732081 11 1 -0.000817121 0.000044521 0.001777172 12 1 -0.001570576 0.000446099 -0.002470960 13 1 -0.001646507 -0.000840791 0.003552080 14 1 -0.001646872 0.000838721 0.003552586 15 6 -0.006381747 -0.000002073 -0.002747573 16 1 -0.000574948 -0.000000265 -0.000432136 17 1 -0.000185452 -0.000000530 -0.000172641 18 8 -0.006097150 -0.001520570 -0.002416667 19 8 -0.006104348 0.001518729 -0.002421286 20 6 -0.030288054 -0.007767663 0.026858703 21 1 0.000030872 0.002329495 0.000264135 22 6 -0.030304209 0.007787875 0.026883792 23 1 0.000030887 -0.002326570 0.000265503 ------------------------------------------------------------------- Cartesian Forces: Max 0.039022846 RMS 0.010628510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001564177 at pt 36 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09231 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895242 -1.302668 0.017528 2 1 0 -0.920790 -2.405129 0.003584 3 6 0 -2.053739 -0.670896 -0.706205 4 6 0 -2.053762 0.671188 -0.705957 5 6 0 -0.895244 1.302641 0.017970 6 1 0 -0.920606 2.405102 0.004346 7 6 0 -0.724674 -0.770837 1.454628 8 1 0 0.244011 -1.153891 1.836755 9 1 0 -1.498022 -1.164896 2.133374 10 6 0 -0.724727 0.770331 1.454896 11 1 0 0.243893 1.153320 1.837234 12 1 0 -1.498166 1.164085 2.133720 13 1 0 -2.749497 -1.295236 -1.247542 14 1 0 -2.749527 1.295719 -1.247066 15 6 0 2.320133 0.000116 0.367924 16 1 0 3.361335 0.000096 0.014654 17 1 0 2.193013 0.000209 1.459503 18 8 0 1.667805 1.159548 -0.187964 19 8 0 1.667813 -1.159426 -0.187757 20 6 0 0.432022 -0.775365 -0.838682 21 1 0 0.463720 -1.283739 -1.813223 22 6 0 0.431960 0.775374 -0.838636 23 1 0 0.463356 1.283795 -1.813157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102846 0.000000 3 C 1.505005 2.189735 0.000000 4 C 2.400356 3.354222 1.342085 0.000000 5 C 2.605309 3.707886 2.400289 1.504980 0.000000 6 H 3.707880 4.810231 3.354197 2.189755 1.102837 7 C 1.541815 2.194288 2.538818 2.917882 2.528317 8 H 2.151655 2.506566 3.461154 3.882790 3.261968 9 H 2.204343 2.531280 2.935313 3.426639 3.305604 10 C 2.528324 3.496898 2.917836 2.538788 1.541813 11 H 3.262029 4.169092 3.882778 3.461140 2.151663 12 H 3.305550 4.196444 3.426514 2.935200 2.204340 13 H 2.244710 2.478175 1.080243 2.155038 3.433473 14 H 3.433538 4.313314 2.155046 1.080243 2.244710 15 C 3.486927 4.052349 4.553545 4.553517 3.486788 16 H 4.451477 4.911398 5.503899 5.503901 4.451416 17 H 3.648849 4.195369 4.814102 4.813993 3.648518 18 O 3.560048 4.409585 4.179592 3.789046 2.575287 19 O 2.575250 2.879107 3.789116 4.179689 3.559966 20 C 1.665164 2.279395 2.491480 2.879106 2.610286 21 H 2.280085 2.544636 2.817564 3.374240 3.448103 22 C 2.610123 3.557368 2.878878 2.491440 1.665309 23 H 3.447751 4.338729 3.373712 2.817279 2.280170 6 7 8 9 10 6 H 0.000000 7 C 3.496897 0.000000 8 H 4.168991 1.109551 0.000000 9 H 4.196553 1.101838 1.767139 0.000000 10 C 2.194297 1.541167 2.187898 2.191671 0.000000 11 H 2.506490 2.187896 2.307212 2.914806 1.109545 12 H 2.531390 2.191662 2.914856 2.328982 1.101841 13 H 4.313302 3.417108 4.300460 3.607461 3.958463 14 H 2.478248 3.958513 4.946899 4.364431 3.417081 15 C 4.051979 3.323574 2.792755 4.364902 3.323539 16 H 4.911128 4.400379 3.790706 5.427664 4.400394 17 H 4.194713 3.017853 2.296275 3.928780 3.017668 18 O 2.878933 3.485462 3.388020 4.562248 2.928257 19 O 4.409385 2.927871 2.475055 3.925582 3.485186 20 C 3.557480 2.568508 2.708615 3.565097 2.997956 21 H 4.339062 3.514854 3.658890 4.408876 4.038838 22 C 2.279487 2.997938 3.303803 4.040090 2.568704 23 H 2.544798 4.038730 4.394575 5.041646 3.515019 11 12 13 14 15 11 H 0.000000 12 H 1.767142 0.000000 13 H 4.946884 4.364290 0.000000 14 H 4.300435 3.607346 2.590955 0.000000 15 C 2.792763 4.364890 5.476205 5.476151 0.000000 16 H 3.790801 5.427713 6.372857 6.372849 1.099501 17 H 2.295957 3.928611 5.782273 5.782090 1.098956 18 O 2.475680 3.926017 5.163451 4.544563 1.441813 19 O 3.387762 4.561950 4.544692 5.163600 1.441818 20 C 3.303899 4.040083 3.249538 3.818169 2.371125 21 H 4.394704 5.041746 3.262652 4.159218 3.138782 22 C 2.708966 3.565303 3.817893 3.249528 2.371078 23 H 3.659309 4.409052 4.158575 3.262394 3.138880 16 17 18 19 20 16 H 0.000000 17 H 1.858108 0.000000 18 O 2.062384 2.081840 0.000000 19 O 2.062396 2.081839 2.318974 0.000000 20 C 3.148079 2.997375 2.386311 1.448581 0.000000 21 H 3.658625 3.917871 3.171898 2.026680 1.099627 22 C 3.148079 2.997271 1.448543 2.386300 1.550739 23 H 3.658833 3.917858 2.026669 3.172061 2.278316 21 22 23 21 H 0.000000 22 C 2.278327 0.000000 23 H 2.567533 1.099622 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647201 1.1494530 1.0607333 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8093588269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000378 0.000000 0.000240 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101109362535 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.032355850 0.007774993 -0.017374608 2 1 0.001422165 0.000424194 -0.000726730 3 6 0.003432247 0.000627199 -0.000356430 4 6 0.003431704 -0.000635699 -0.000358434 5 6 0.032377990 -0.007785941 -0.017398062 6 1 0.001422595 -0.000424834 -0.000727964 7 6 0.000595802 0.000160838 -0.003047236 8 1 -0.000850374 -0.000101647 0.001654888 9 1 -0.001531223 -0.000343131 -0.002407083 10 6 0.000602440 -0.000159448 -0.003056360 11 1 -0.000849653 0.000100814 0.001653588 12 1 -0.001529982 0.000345229 -0.002408147 13 1 -0.001389647 -0.000725202 0.003357894 14 1 -0.001389834 0.000723271 0.003358416 15 6 -0.006236135 -0.000001951 -0.002548341 16 1 -0.000568888 -0.000000224 -0.000417672 17 1 -0.000209245 -0.000000541 -0.000166392 18 8 -0.006299641 -0.001247259 -0.002137370 19 8 -0.006306390 0.001245940 -0.002142340 20 6 -0.024039840 -0.005382047 0.022316772 21 1 -0.000191776 0.002034595 0.000294765 22 6 -0.024056344 0.005402494 0.022340583 23 1 -0.000191823 -0.002031643 0.000296262 ------------------------------------------------------------------- Cartesian Forces: Max 0.032377990 RMS 0.008747151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006467 at pt 19 Maximum DWI gradient std dev = 0.002059549 at pt 36 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.34997 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878800 -1.298954 0.008792 2 1 0 -0.911380 -2.402796 -0.001152 3 6 0 -2.051618 -0.670601 -0.706113 4 6 0 -2.051640 0.670887 -0.705866 5 6 0 -0.878790 1.298921 0.009221 6 1 0 -0.911194 2.402764 -0.000398 7 6 0 -0.724412 -0.770760 1.452820 8 1 0 0.238295 -1.154805 1.847513 9 1 0 -1.508359 -1.166859 2.117687 10 6 0 -0.724461 0.770254 1.453083 11 1 0 0.238182 1.154229 1.847984 12 1 0 -1.508496 1.166063 2.118025 13 1 0 -2.758358 -1.299940 -1.225892 14 1 0 -2.758388 1.300410 -1.225412 15 6 0 2.316653 0.000115 0.366548 16 1 0 3.357533 0.000095 0.011901 17 1 0 2.191496 0.000205 1.458413 18 8 0 1.665109 1.159094 -0.188800 19 8 0 1.665115 -1.158972 -0.188596 20 6 0 0.420200 -0.777780 -0.827399 21 1 0 0.461959 -1.271194 -1.811634 22 6 0 0.420129 0.777802 -0.827341 23 1 0 0.461594 1.271270 -1.811558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104367 0.000000 3 C 1.510437 2.190345 0.000000 4 C 2.401367 3.353259 1.341488 0.000000 5 C 2.597874 3.701874 2.401300 1.510415 0.000000 6 H 3.701871 4.805560 3.353233 2.190365 1.104360 7 C 1.545329 2.193748 2.536237 2.915443 2.528119 8 H 2.156287 2.509341 3.463981 3.885448 3.263123 9 H 2.204820 2.524559 2.918090 3.412465 3.304854 10 C 2.528125 3.495423 2.915396 2.536206 1.545329 11 H 3.263186 4.170518 3.885434 3.463966 2.156296 12 H 3.304797 4.193353 3.412341 2.917973 2.204821 13 H 2.248819 2.475401 1.079685 2.157322 3.436911 14 H 3.436976 4.315552 2.157331 1.079685 2.248824 15 C 3.467923 4.040963 4.547775 4.547746 3.467771 16 H 4.431033 4.898742 5.497662 5.497664 4.430958 17 H 3.635373 4.187193 4.810319 4.810211 3.635035 18 O 3.542953 4.400064 4.174860 3.784168 2.555423 19 O 2.555398 2.867152 3.784235 4.174952 3.542855 20 C 1.630411 2.257535 2.477111 2.867648 2.588435 21 H 2.261052 2.538588 2.810864 3.363418 3.423245 22 C 2.588290 3.545660 2.867420 2.477061 1.630519 23 H 3.422919 4.319882 3.362901 2.810580 2.261112 6 7 8 9 10 6 H 0.000000 7 C 3.495423 0.000000 8 H 4.170419 1.109089 0.000000 9 H 4.193459 1.101597 1.767467 0.000000 10 C 2.193755 1.541014 2.188225 2.192853 0.000000 11 H 2.509267 2.188224 2.309034 2.917293 1.109083 12 H 2.524661 2.192844 2.917342 2.332922 1.101600 13 H 4.315538 3.404771 4.294976 3.572076 3.949601 14 H 2.475474 3.949649 4.944801 4.338928 3.404741 15 C 4.040590 3.319987 2.801191 4.365666 3.319947 16 H 4.898468 4.396901 3.799067 5.428906 4.396911 17 H 4.186538 3.016113 2.302269 3.935176 3.015926 18 O 2.866975 3.482680 3.396542 4.560794 2.925238 19 O 4.399857 2.924857 2.486277 3.923001 3.482398 20 C 3.545758 2.551389 2.707470 3.541787 2.984503 21 H 4.320195 3.509212 3.667823 4.396885 4.029079 22 C 2.257600 2.984485 3.304977 4.021686 2.551563 23 H 2.538725 4.028977 4.395964 5.026346 3.509362 11 12 13 14 15 11 H 0.000000 12 H 1.767469 0.000000 13 H 4.944787 4.338791 0.000000 14 H 4.294947 3.571954 2.600350 0.000000 15 C 2.801192 4.365647 5.475560 5.475505 0.000000 16 H 3.799155 5.428948 6.373880 6.373873 1.099638 17 H 2.301949 3.935003 5.779008 5.778824 1.099016 18 O 2.486893 3.923424 5.166185 4.545532 1.440886 19 O 3.396276 4.560492 4.545654 5.166326 1.440892 20 C 3.305067 4.021681 3.245717 3.818470 2.372165 21 H 4.396084 5.026443 3.273280 4.162624 3.130590 22 C 2.707797 3.541965 3.818198 3.245697 2.372124 23 H 3.668222 4.397038 4.161997 3.273026 3.130690 16 17 18 19 20 16 H 0.000000 17 H 1.857967 0.000000 18 O 2.061033 2.081687 0.000000 19 O 2.061047 2.081684 2.318066 0.000000 20 C 3.152370 2.994610 2.389370 1.450238 0.000000 21 H 3.650452 3.911645 3.160294 2.023470 1.101780 22 C 3.152379 2.994507 1.450205 2.389367 1.555582 23 H 3.650664 3.911633 2.023456 3.160465 2.273519 21 22 23 21 H 0.000000 22 C 2.273536 0.000000 23 H 2.542463 1.101777 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725067 1.1555572 1.0647139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2980223391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106195481495 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.024486594 0.004995858 -0.012790936 2 1 0.001311903 0.000257902 -0.000649502 3 6 0.003798200 0.000323013 0.000575080 4 6 0.003799333 -0.000332114 0.000572891 5 6 0.024507023 -0.005005909 -0.012810972 6 1 0.001312145 -0.000258496 -0.000650535 7 6 0.000288493 0.000079722 -0.003137663 8 1 -0.000858772 -0.000147139 0.001460724 9 1 -0.001420430 -0.000208477 -0.002211460 10 6 0.000295632 -0.000078479 -0.003146843 11 1 -0.000858085 0.000146334 0.001459678 12 1 -0.001419334 0.000210526 -0.002212778 13 1 -0.001092471 -0.000562607 0.003028521 14 1 -0.001092420 0.000560879 0.003028985 15 6 -0.005832571 -0.000001791 -0.002236698 16 1 -0.000538600 -0.000000181 -0.000382958 17 1 -0.000231143 -0.000000540 -0.000152799 18 8 -0.006139009 -0.000867581 -0.001747104 19 8 -0.006145346 0.000867003 -0.001752495 20 6 -0.016778501 -0.002981186 0.016631722 21 1 -0.000300144 0.001674708 0.000235971 22 6 -0.016792311 0.003000359 0.016651736 23 1 -0.000300186 -0.001671807 0.000237433 ------------------------------------------------------------------- Cartesian Forces: Max 0.024507023 RMS 0.006524053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006683 at pt 19 Maximum DWI gradient std dev = 0.003136941 at pt 73 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 = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 3.60753 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862567 -1.296146 0.000514 2 1 0 -0.899829 -2.401244 -0.006743 3 6 0 -2.048495 -0.670406 -0.705191 4 6 0 -2.048516 0.670685 -0.704946 5 6 0 -0.862542 1.296105 0.000929 6 1 0 -0.899641 2.401207 -0.005997 7 6 0 -0.724401 -0.770733 1.450344 8 1 0 0.230518 -1.156458 1.860292 9 1 0 -1.521415 -1.168185 2.098635 10 6 0 -0.724444 0.770228 1.450599 11 1 0 0.230411 1.155874 1.860755 12 1 0 -1.521542 1.167407 2.098961 13 1 0 -2.767860 -1.304804 -1.199852 14 1 0 -2.767888 1.305259 -1.199368 15 6 0 2.312273 0.000114 0.364943 16 1 0 3.352694 0.000093 0.008543 17 1 0 2.189186 0.000200 1.457077 18 8 0 1.661605 1.158734 -0.189686 19 8 0 1.661607 -1.158612 -0.189485 20 6 0 0.409808 -0.779308 -0.816678 21 1 0 0.459082 -1.257567 -1.810371 22 6 0 0.409728 0.779343 -0.816605 23 1 0 0.458717 1.257669 -1.810282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105751 0.000000 3 C 1.515254 2.191590 0.000000 4 C 2.402618 3.353166 1.341091 0.000000 5 C 2.592251 3.697546 2.402552 1.515237 0.000000 6 H 3.697544 4.802451 3.353139 2.191609 1.105746 7 C 1.548275 2.193728 2.531723 2.911398 2.528182 8 H 2.161740 2.512568 3.465811 3.887530 3.266049 9 H 2.202855 2.517821 2.896038 3.394016 3.302607 10 C 2.528186 3.494688 2.911352 2.531689 1.548277 11 H 3.266113 4.173497 3.887517 3.465795 2.161750 12 H 3.302547 4.189963 3.393892 2.895915 2.202858 13 H 2.251909 2.472899 1.079183 2.159848 3.440470 14 H 3.440533 4.318583 2.159858 1.079182 2.251919 15 C 3.448579 4.027687 4.539942 4.539912 3.448413 16 H 4.410070 4.883708 5.489246 5.489246 4.409979 17 H 3.621503 4.177525 4.804483 4.804374 3.621158 18 O 3.526195 4.389516 4.168494 3.777391 2.535059 19 O 2.535048 2.852803 3.777453 4.168578 3.526077 20 C 1.598080 2.236475 2.463238 2.856277 2.568014 21 H 2.242219 2.531346 2.802521 3.350846 3.398343 22 C 2.567892 3.533688 2.856054 2.463176 1.598148 23 H 3.398049 4.299540 3.350345 2.802237 2.242250 6 7 8 9 10 6 H 0.000000 7 C 3.494687 0.000000 8 H 4.173401 1.108472 0.000000 9 H 4.190065 1.101582 1.768110 0.000000 10 C 2.193732 1.540961 2.189045 2.193755 0.000000 11 H 2.512496 2.189044 2.312332 2.920057 1.108466 12 H 2.517910 2.193747 2.920107 2.335593 1.101585 13 H 4.318570 3.388878 4.286812 3.528782 3.937791 14 H 2.472970 3.937836 4.940851 4.306790 3.388842 15 C 4.027311 3.315672 2.812015 4.366666 3.315625 16 H 4.883432 4.392682 3.809799 5.430497 4.392685 17 H 4.176874 3.013863 2.310156 3.942751 3.013673 18 O 2.852624 3.479304 3.407423 4.558792 2.921421 19 O 4.389302 2.921048 2.499921 3.920104 3.479014 20 C 3.533770 2.534933 2.709346 3.518508 2.971217 21 H 4.299828 3.502842 3.679163 4.383000 4.018285 22 C 2.236510 2.971202 3.308357 4.002600 2.535083 23 H 2.531454 4.018191 4.399227 5.008525 3.502972 11 12 13 14 15 11 H 0.000000 12 H 1.768111 0.000000 13 H 4.940837 4.306657 0.000000 14 H 4.286778 3.528647 2.610062 0.000000 15 C 2.812006 4.366638 5.473494 5.473436 0.000000 16 H 3.809877 5.430529 6.373708 6.373698 1.099771 17 H 2.309834 3.942574 5.773613 5.773427 1.099048 18 O 2.500526 3.920510 5.168134 4.545474 1.439924 19 O 3.407146 4.558485 4.545590 5.168264 1.439931 20 C 3.308437 4.002594 3.243538 3.819636 2.371307 21 H 4.399335 5.008617 3.284527 4.165901 3.122190 22 C 2.709647 3.518653 3.819373 3.243507 2.371272 23 H 3.679537 4.383121 4.165296 3.284275 3.122294 16 17 18 19 20 16 H 0.000000 17 H 1.857957 0.000000 18 O 2.059496 2.081435 0.000000 19 O 2.059511 2.081430 2.317346 0.000000 20 C 3.154208 2.990615 2.390841 1.450601 0.000000 21 H 3.641861 3.905312 3.148205 2.020676 1.103896 22 C 3.154227 2.990513 1.450573 2.390847 1.558651 23 H 3.642077 3.905302 2.020658 3.148387 2.266918 21 22 23 21 H 0.000000 22 C 2.266938 0.000000 23 H 2.515236 1.103897 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805794 1.1623663 1.0690185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8309561216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.109843703836 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.98D-06 Max=5.59D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.015747380 0.001942361 -0.007715549 2 1 0.001088532 0.000069434 -0.000513364 3 6 0.003749677 0.000059936 0.001555266 4 6 0.003752340 -0.000069378 0.001552817 5 6 0.015761897 -0.001949794 -0.007729269 6 1 0.001088507 -0.000069875 -0.000514121 7 6 -0.000277051 -0.000048540 -0.002877973 8 1 -0.000828952 -0.000167770 0.001172178 9 1 -0.001204677 -0.000040785 -0.001831551 10 6 -0.000269795 0.000049592 -0.002886406 11 1 -0.000828279 0.000167039 0.001171348 12 1 -0.001203690 0.000042636 -0.001832914 13 1 -0.000744467 -0.000333179 0.002503833 14 1 -0.000744160 0.000331715 0.002504104 15 6 -0.005020232 -0.000001639 -0.001754441 16 1 -0.000467972 -0.000000152 -0.000313281 17 1 -0.000246245 -0.000000510 -0.000126915 18 8 -0.005393859 -0.000352482 -0.001204584 19 8 -0.005399943 0.000352889 -0.001210431 20 6 -0.008995621 -0.000834673 0.009916455 21 1 -0.000280181 0.001222146 0.000101940 22 6 -0.009003129 0.000850544 0.009929746 23 1 -0.000280080 -0.001219513 0.000103111 ------------------------------------------------------------------- Cartesian Forces: Max 0.015761897 RMS 0.004095180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005680342 at pt 73 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 = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86474 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847009 -1.295390 -0.006701 2 1 0 -0.885093 -2.401508 -0.013402 3 6 0 -2.043699 -0.670367 -0.702243 4 6 0 -2.043716 0.670634 -0.702001 5 6 0 -0.846970 1.295342 -0.006300 6 1 0 -0.884909 2.401466 -0.012666 7 6 0 -0.725378 -0.770870 1.446838 8 1 0 0.218809 -1.159313 1.876346 9 1 0 -1.539186 -1.167773 2.074964 10 6 0 -0.725412 0.770367 1.447083 11 1 0 0.218713 1.158718 1.876796 12 1 0 -1.539297 1.167022 2.075271 13 1 0 -2.778414 -1.309153 -1.167041 14 1 0 -2.778436 1.309587 -1.166556 15 6 0 2.306408 0.000111 0.363074 16 1 0 3.346206 0.000091 0.004504 17 1 0 2.185170 0.000192 1.455407 18 8 0 1.656913 1.158729 -0.190523 19 8 0 1.656909 -1.158606 -0.190328 20 6 0 0.402459 -0.779530 -0.808126 21 1 0 0.455708 -1.242953 -1.810759 22 6 0 0.402373 0.779584 -0.808041 23 1 0 0.455347 1.243092 -1.810653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106794 0.000000 3 C 1.518717 2.194019 0.000000 4 C 2.404329 3.354792 1.341001 0.000000 5 C 2.590732 3.697054 2.404269 1.518704 0.000000 6 H 3.697054 4.802974 3.354768 2.194037 1.106793 7 C 1.550061 2.194719 2.523216 2.904041 2.528957 8 H 2.168029 2.516504 3.465130 3.887878 3.271937 9 H 2.197436 2.512212 2.866151 3.368357 3.298145 10 C 2.528957 3.495613 2.903997 2.523180 1.550064 11 H 3.271997 4.179288 3.887866 3.465113 2.168040 12 H 3.298081 4.186280 3.368234 2.866021 2.197435 13 H 2.253199 2.471596 1.078837 2.162313 3.444007 14 H 3.444064 4.322816 2.162323 1.078835 2.253211 15 C 3.429153 4.011881 4.528562 4.528527 3.428972 16 H 4.388787 4.865377 5.477234 5.477229 4.388681 17 H 3.606993 4.165583 4.794626 4.794516 3.606643 18 O 3.510856 4.378179 4.159565 3.767559 2.514365 19 O 2.514365 2.835116 3.767616 4.159633 3.510717 20 C 1.571484 2.218150 2.450881 2.845700 2.551292 21 H 2.225859 2.523983 2.793511 3.337406 3.375794 22 C 2.551200 3.522552 2.845492 2.450810 1.571513 23 H 3.375539 4.279019 3.336935 2.793230 2.225860 6 7 8 9 10 6 H 0.000000 7 C 3.495613 0.000000 8 H 4.179199 1.107634 0.000000 9 H 4.186376 1.101979 1.769199 0.000000 10 C 2.194719 1.541237 2.190772 2.193821 0.000000 11 H 2.516440 2.190772 2.318031 2.922677 1.107629 12 H 2.512281 2.193813 2.922728 2.334795 1.101982 13 H 4.322804 3.367056 4.274108 3.473654 3.920824 14 H 2.471661 3.920864 4.933375 4.263861 3.367013 15 C 4.011506 3.310692 2.827070 4.368422 3.310634 16 H 4.865104 4.387768 3.824739 5.433026 4.387760 17 H 4.164941 3.010964 2.321254 3.952066 3.010768 18 O 2.834940 3.475574 3.422486 4.556324 2.916856 19 O 4.377957 2.916495 2.517792 3.917480 3.475270 20 C 3.522614 2.521300 2.717416 3.497560 2.959771 21 H 4.279274 3.497108 3.695654 4.368535 4.007748 22 C 2.218156 2.959765 3.316467 3.984165 2.521423 23 H 2.524059 4.007668 4.406979 4.988833 3.497215 11 12 13 14 15 11 H 0.000000 12 H 1.769198 0.000000 13 H 4.933366 4.263735 0.000000 14 H 4.274068 3.473504 2.618739 0.000000 15 C 2.827046 4.368380 5.469080 5.469015 0.000000 16 H 3.824802 5.433042 6.371625 6.371610 1.099888 17 H 2.320927 3.951883 5.764441 5.764251 1.099040 18 O 2.518378 3.917863 5.168767 4.543976 1.438995 19 O 3.422192 4.556008 4.544086 5.168876 1.439003 20 C 3.316530 3.984151 3.244575 3.822430 2.367398 21 H 4.407069 4.988913 3.298227 4.170150 3.113816 22 C 2.717687 3.497668 3.822186 3.244532 2.367369 23 H 3.695997 4.368615 4.169580 3.297975 3.113923 16 17 18 19 20 16 H 0.000000 17 H 1.858258 0.000000 18 O 2.057715 2.080949 0.000000 19 O 2.057733 2.080942 2.317334 0.000000 20 C 3.151798 2.984897 2.389966 1.448799 0.000000 21 H 3.632536 3.899268 3.136261 2.018859 1.105834 22 C 3.151824 2.984797 1.448775 2.389981 1.559115 23 H 3.632756 3.899261 2.018836 3.136456 2.258066 21 22 23 21 H 0.000000 22 C 2.258085 0.000000 23 H 2.486046 1.105838 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882730 1.1700786 1.0736117 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3905841690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000777 0.000000 0.000348 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112022817204 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.007476443 -0.000613155 -0.003128436 2 1 0.000731459 -0.000083901 -0.000312592 3 6 0.002976049 -0.000144461 0.002443867 4 6 0.002979360 0.000135401 0.002441196 5 6 0.007482074 0.000609792 -0.003134512 6 1 0.000731068 0.000083711 -0.000313005 7 6 -0.001087998 -0.000199622 -0.002089437 8 1 -0.000731125 -0.000130974 0.000758357 9 1 -0.000827766 0.000122701 -0.001222842 10 6 -0.001081512 0.000200509 -0.002095644 11 1 -0.000730413 0.000130397 0.000757659 12 1 -0.000826841 -0.000121290 -0.001223767 13 1 -0.000340044 -0.000034631 0.001711667 14 1 -0.000339598 0.000033480 0.001711538 15 6 -0.003568758 -0.000001599 -0.001017220 16 1 -0.000330019 -0.000000169 -0.000181810 17 1 -0.000238670 -0.000000427 -0.000079962 18 8 -0.003719271 0.000253304 -0.000492754 19 8 -0.003725296 -0.000251779 -0.000498958 20 6 -0.002282931 0.000387099 0.003036524 21 1 -0.000132041 0.000653542 -0.000056039 22 6 -0.002282528 -0.000376314 0.003041611 23 1 -0.000131641 -0.000651614 -0.000055442 ------------------------------------------------------------------- Cartesian Forces: Max 0.007482074 RMS 0.001939419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004004 at pt 33 Maximum DWI gradient std dev = 0.012359871 at pt 37 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 = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12021 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833734 -1.298290 -0.011822 2 1 0 -0.867713 -2.404913 -0.020255 3 6 0 -2.037234 -0.670563 -0.694443 4 6 0 -2.037242 0.670806 -0.694209 5 6 0 -0.833688 1.298237 -0.011432 6 1 0 -0.867548 2.404866 -0.019528 7 6 0 -0.729484 -0.771370 1.442422 8 1 0 0.201251 -1.163017 1.895110 9 1 0 -1.562437 -1.164206 2.049076 10 6 0 -0.729502 0.770870 1.442656 11 1 0 0.201179 1.162405 1.895537 12 1 0 -1.562517 1.163490 2.049368 13 1 0 -2.788873 -1.310359 -1.129459 14 1 0 -2.788882 1.310760 -1.128986 15 6 0 2.299163 0.000107 0.361611 16 1 0 3.338599 0.000084 0.001811 17 1 0 2.177865 0.000180 1.453905 18 8 0 1.651682 1.159696 -0.190842 19 8 0 1.651665 -1.159570 -0.190661 20 6 0 0.400963 -0.778769 -0.806639 21 1 0 0.454704 -1.231734 -1.815246 22 6 0 0.400884 0.778847 -0.806548 23 1 0 0.454360 1.231918 -1.815126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107177 0.000000 3 C 1.519350 2.197789 0.000000 4 C 2.406537 3.358878 1.341369 0.000000 5 C 2.596527 3.703317 2.406491 1.519341 0.000000 6 H 3.703318 4.809780 3.358860 2.197805 1.107177 7 C 1.550271 2.197042 2.507302 2.890553 2.531368 8 H 2.173909 2.520637 3.458194 3.883083 3.280819 9 H 2.190043 2.510802 2.827722 3.334414 3.292475 10 C 2.531361 3.499258 2.890516 2.507267 1.550272 11 H 3.280866 4.187905 3.883074 3.458177 2.173921 12 H 3.292414 4.183251 3.334307 2.827599 2.190033 13 H 2.252072 2.473709 1.078675 2.163193 3.446376 14 H 3.446419 4.327402 2.163203 1.078673 2.252081 15 C 3.411792 3.994878 4.513245 4.513203 3.411606 16 H 4.369705 4.845365 5.462061 5.462049 4.369595 17 H 3.592228 4.151285 4.778320 4.778206 3.591882 18 O 3.500148 4.368397 4.148682 3.755070 2.495685 19 O 2.495683 2.815526 3.755116 4.148719 3.499988 20 C 1.557598 2.207325 2.443174 2.838794 2.543751 21 H 2.217394 2.519351 2.789420 3.329591 3.363696 22 C 2.543691 3.516237 2.838622 2.443103 1.557608 23 H 3.363487 4.265675 3.329175 2.789155 2.217381 6 7 8 9 10 6 H 0.000000 7 C 3.499262 0.000000 8 H 4.187835 1.106608 0.000000 9 H 4.183332 1.102796 1.770395 0.000000 10 C 2.197040 1.542240 2.193384 2.192269 0.000000 11 H 2.520588 2.193384 2.325422 2.923531 1.106602 12 H 2.510842 2.192261 2.923578 2.327696 1.102798 13 H 4.327393 3.338587 4.255651 3.410072 3.897216 14 H 2.473760 3.897246 4.919922 4.210665 3.338543 15 C 3.994520 3.306967 2.847054 4.372083 3.306893 16 H 4.845112 4.384040 3.844521 5.437556 4.384015 17 H 4.150670 3.008006 2.335528 3.962307 3.007801 18 O 2.815371 3.473690 3.442375 4.555031 2.913680 19 O 4.368171 2.913337 2.540503 3.917511 3.473366 20 C 3.516276 2.517189 2.736235 3.486920 2.956122 21 H 4.265890 3.496661 3.719638 4.359633 4.003334 22 C 2.207319 2.956141 3.333114 3.972992 2.517290 23 H 2.519409 4.003282 4.423306 4.974026 3.496746 11 12 13 14 15 11 H 0.000000 12 H 1.770392 0.000000 13 H 4.919916 4.210560 0.000000 14 H 4.255610 3.409926 2.621119 0.000000 15 C 2.846999 4.372019 5.461567 5.461492 0.000000 16 H 3.844554 5.437549 6.367334 6.367307 1.099947 17 H 2.335186 3.962110 5.749762 5.749567 1.099009 18 O 2.541052 3.917860 5.167272 4.541095 1.438431 19 O 3.442048 4.554700 4.541195 5.167344 1.438439 20 C 3.333141 3.972958 3.249900 3.826898 2.361063 21 H 4.423357 4.974084 3.316213 4.178047 3.107759 22 C 2.736469 3.486996 3.826695 3.249847 2.361037 23 H 3.719940 4.359677 4.177543 3.315965 3.107867 16 17 18 19 20 16 H 0.000000 17 H 1.859000 0.000000 18 O 2.056090 2.080033 0.000000 19 O 2.056110 2.080024 2.319266 0.000000 20 C 3.144823 2.978960 2.387709 1.445232 0.000000 21 H 3.624351 3.895413 3.128959 2.019208 1.106957 22 C 3.144851 2.978864 1.445211 2.387725 1.557616 23 H 3.624570 3.895408 2.019181 3.129159 2.250057 21 22 23 21 H 0.000000 22 C 2.250068 0.000000 23 H 2.463652 1.106961 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929201 1.1775997 1.0775053 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8306263595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000967 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113074527298 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.24D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.002625041 -0.001046300 -0.000903402 2 1 0.000340061 -0.000082116 -0.000119781 3 6 0.001350374 -0.000177928 0.002464478 4 6 0.001352561 0.000170807 0.002461876 5 6 0.002625205 0.001045659 -0.000905723 6 1 0.000339469 0.000082125 -0.000119987 7 6 -0.001484379 -0.000221191 -0.000921117 8 1 -0.000519213 -0.000021120 0.000306642 9 1 -0.000350290 0.000134607 -0.000571258 10 6 -0.001479756 0.000222054 -0.000924094 11 1 -0.000518362 0.000020820 0.000306034 12 1 -0.000349562 -0.000133707 -0.000571279 13 1 -0.000022792 0.000148229 0.000819054 14 1 -0.000022553 -0.000148989 0.000818502 15 6 -0.001687166 -0.000001589 -0.000134481 16 1 -0.000138368 -0.000000213 -0.000000078 17 1 -0.000183047 -0.000000319 -0.000015220 18 8 -0.001382777 0.000460375 0.000033236 19 8 -0.001387948 -0.000458502 0.000027183 20 6 0.000413382 0.000183122 -0.000911140 21 1 0.000031528 0.000139635 -0.000114668 22 6 0.000416502 -0.000176771 -0.000910256 23 1 0.000032091 -0.000138690 -0.000114523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625205 RMS 0.000870478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000692 at pt 31 Maximum DWI gradient std dev = 0.025715619 at pt 37 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 = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37159 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823388 -1.301813 -0.015942 2 1 0 -0.851909 -2.408547 -0.026140 3 6 0 -2.033049 -0.670818 -0.681861 4 6 0 -2.033049 0.671024 -0.681643 5 6 0 -0.823346 1.301759 -0.015565 6 1 0 -0.851785 2.408498 -0.025428 7 6 0 -0.737090 -0.771963 1.438498 8 1 0 0.181940 -1.164976 1.911120 9 1 0 -1.584998 -1.160990 2.027667 10 6 0 -0.737083 0.771471 1.438719 11 1 0 0.181918 1.164344 1.911501 12 1 0 -1.585019 1.160325 2.027965 13 1 0 -2.797835 -1.308654 -1.095826 14 1 0 -2.797830 1.309006 -1.095390 15 6 0 2.292698 0.000097 0.363091 16 1 0 3.333600 0.000070 0.007535 17 1 0 2.165911 0.000157 1.454790 18 8 0 1.649117 1.160898 -0.191018 19 8 0 1.649082 -1.160764 -0.190866 20 6 0 0.403994 -0.778537 -0.813165 21 1 0 0.458684 -1.229342 -1.822747 22 6 0 0.403930 0.778647 -0.813069 23 1 0 0.458378 1.229575 -1.822613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107149 0.000000 3 C 1.518184 2.201083 0.000000 4 C 2.408012 3.362817 1.341842 0.000000 5 C 2.603571 3.710431 2.407985 1.518179 0.000000 6 H 3.710431 4.817045 3.362808 2.201095 1.107149 7 C 1.550350 2.199263 2.487100 2.873451 2.534179 8 H 2.177838 2.523547 3.445855 3.872918 3.287475 9 H 2.185456 2.512358 2.789724 3.301119 3.289383 10 C 2.534165 3.503072 2.873427 2.487077 1.550351 11 H 3.287492 4.193900 3.872909 3.445844 2.177848 12 H 3.289340 4.182541 3.301056 2.789645 2.185444 13 H 2.250475 2.478028 1.078472 2.162308 3.446713 14 H 3.446738 4.330140 2.162314 1.078470 2.250481 15 C 3.398328 3.980153 4.500460 4.500412 3.398152 16 H 4.356145 4.829188 5.452181 5.452162 4.356045 17 H 3.576882 4.135486 4.758860 4.758747 3.576558 18 O 3.494120 4.361565 4.141794 3.746870 2.482679 19 O 2.482660 2.799831 3.746894 4.141787 3.493944 20 C 1.554301 2.203096 2.442954 2.838610 2.543651 21 H 2.216643 2.517136 2.796838 3.335003 3.363923 22 C 2.543626 3.514910 2.838491 2.442892 1.554305 23 H 3.363764 4.263813 3.334669 2.796606 2.216630 6 7 8 9 10 6 H 0.000000 7 C 3.503080 0.000000 8 H 4.193867 1.105643 0.000000 9 H 4.182589 1.103363 1.770782 0.000000 10 C 2.199259 1.543435 2.194902 2.190942 0.000000 11 H 2.523521 2.194901 2.329320 2.922784 1.105638 12 H 2.512368 2.190934 2.922811 2.321315 1.103365 13 H 4.330137 3.310213 4.235733 3.353951 3.872666 14 H 2.478062 3.872683 4.902930 4.162370 3.310186 15 C 3.979839 3.306387 2.865151 4.376696 3.306293 16 H 4.828981 4.383401 3.861855 5.442573 4.383356 17 H 4.134929 3.003972 2.345615 3.968094 3.003758 18 O 2.799720 3.476386 3.461398 4.557765 2.915759 19 O 4.361346 2.915444 2.563370 3.921882 3.476042 20 C 3.514925 2.524303 2.760502 3.488938 2.962358 21 H 4.263984 3.503540 3.744661 4.359701 4.008774 22 C 2.203091 2.962410 3.353827 3.973387 2.524383 23 H 2.517192 4.008758 4.444215 4.971402 3.503608 11 12 13 14 15 11 H 0.000000 12 H 1.770776 0.000000 13 H 4.902925 4.162314 0.000000 14 H 4.235708 3.353858 2.617661 0.000000 15 C 2.865037 4.376600 5.454796 5.454713 0.000000 16 H 3.861828 5.442531 6.365899 6.365862 1.099953 17 H 2.345238 3.967871 5.732138 5.731948 1.099037 18 O 2.563839 3.922184 5.166502 4.540392 1.438295 19 O 3.461018 4.557420 4.540473 5.166523 1.438301 20 C 3.353790 3.973334 3.257704 3.832645 2.357340 21 H 4.444203 4.971440 3.337607 4.192511 3.106930 22 C 2.760676 3.488993 3.832503 3.257646 2.357316 23 H 3.744902 4.359727 4.192106 3.337373 3.107032 16 17 18 19 20 16 H 0.000000 17 H 1.859582 0.000000 18 O 2.055341 2.079202 0.000000 19 O 2.055359 2.079191 2.321662 0.000000 20 C 3.140441 2.975623 2.387217 1.443467 0.000000 21 H 3.623055 3.894681 3.129363 2.021085 1.107010 22 C 3.140468 2.975535 1.443452 2.387227 1.557184 23 H 3.623261 3.894676 2.021058 3.129552 2.248212 21 22 23 21 H 0.000000 22 C 2.248214 0.000000 23 H 2.458917 1.107014 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944381 1.1819742 1.0791560 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0049332674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000896 0.000000 0.000421 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113525929844 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.000744647 -0.000186861 -0.000370820 2 1 0.000099970 -0.000001027 -0.000039987 3 6 0.000067178 -0.000081154 0.001133536 4 6 0.000067838 0.000077158 0.001131880 5 6 0.000743817 0.000186749 -0.000372525 6 1 0.000099551 0.000001136 -0.000040194 7 6 -0.000686834 -0.000095798 -0.000243094 8 1 -0.000236864 0.000021339 0.000056480 9 1 -0.000056621 0.000044649 -0.000201160 10 6 -0.000684233 0.000096841 -0.000244543 11 1 -0.000235968 -0.000021306 0.000056142 12 1 -0.000056407 -0.000044011 -0.000200774 13 1 0.000024641 0.000079676 0.000305087 14 1 0.000024567 -0.000080008 0.000304615 15 6 -0.000539637 -0.000001191 0.000393964 16 1 -0.000026386 -0.000000122 0.000105525 17 1 -0.000124641 -0.000000246 0.000017100 18 8 -0.000009809 0.000058352 -0.000132800 19 8 -0.000011739 -0.000057777 -0.000138018 20 6 0.000354371 0.000023890 -0.000708711 21 1 0.000043072 -0.000001611 -0.000051909 22 6 0.000356023 -0.000020698 -0.000708012 23 1 0.000043464 0.000002021 -0.000051785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133536 RMS 0.000326060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038500216 at pt 37 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 = 0.25377 NET REACTION COORDINATE UP TO THIS POINT = 4.62536 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817459 -1.302451 -0.019565 2 1 0 -0.842870 -2.409232 -0.031222 3 6 0 -2.034307 -0.670935 -0.670849 4 6 0 -2.034308 0.671087 -0.670656 5 6 0 -0.817437 1.302403 -0.019220 6 1 0 -0.842820 2.409187 -0.030567 7 6 0 -0.741209 -0.772248 1.435618 8 1 0 0.171122 -1.166161 1.918746 9 1 0 -1.596526 -1.159897 2.015284 10 6 0 -0.741173 0.771799 1.435817 11 1 0 0.171177 1.165545 1.919038 12 1 0 -1.596463 1.159331 2.015601 13 1 0 -2.807634 -1.308191 -1.069150 14 1 0 -2.807633 1.308460 -1.068771 15 6 0 2.282685 0.000072 0.375245 16 1 0 3.331951 0.000058 0.044746 17 1 0 2.129101 0.000089 1.463826 18 8 0 1.652432 1.159959 -0.196413 19 8 0 1.652401 -1.159830 -0.196359 20 6 0 0.407261 -0.778403 -0.819337 21 1 0 0.462273 -1.230052 -1.828414 22 6 0 0.407215 0.778549 -0.819226 23 1 0 0.462049 1.230347 -1.828248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107134 0.000000 3 C 1.517796 2.202344 0.000000 4 C 2.408214 3.364040 1.342023 0.000000 5 C 2.604854 3.711741 2.408206 1.517795 0.000000 6 H 3.711741 4.818419 3.364038 2.202350 1.107133 7 C 1.550640 2.200379 2.473776 2.862116 2.535062 8 H 2.180118 2.525030 3.437319 3.865799 3.290406 9 H 2.183547 2.513368 2.765148 3.280005 3.287721 10 C 2.535048 3.504497 2.862118 2.473776 1.550642 11 H 3.290378 4.196527 3.865790 3.437320 2.180122 12 H 3.287723 4.182348 3.280030 2.765152 2.183541 13 H 2.249991 2.479896 1.078320 2.162030 3.446510 14 H 3.446518 4.331055 2.162031 1.078319 2.249994 15 C 3.385754 3.967248 4.492325 4.492282 3.385621 16 H 4.349513 4.820745 5.455184 5.455164 4.349438 17 H 3.546727 4.107628 4.726635 4.726545 3.546482 18 O 3.492148 4.358089 4.143587 3.749127 2.480311 19 O 2.480283 2.795469 3.749130 4.143554 3.492001 20 C 1.553770 2.200808 2.448439 2.843305 2.543585 21 H 2.216955 2.514709 2.808109 3.344794 3.365140 22 C 2.543589 3.513631 2.843246 2.448398 1.553771 23 H 3.365047 4.263643 3.344584 2.807951 2.216948 6 7 8 9 10 6 H 0.000000 7 C 3.504505 0.000000 8 H 4.196548 1.104956 0.000000 9 H 4.182337 1.103563 1.770293 0.000000 10 C 2.200376 1.544047 2.195722 2.190630 0.000000 11 H 2.525034 2.195720 2.331707 2.922622 1.104953 12 H 2.513349 2.190625 2.922611 2.319229 1.103563 13 H 4.331056 3.291080 4.221455 3.317003 3.856355 14 H 2.479910 3.856347 4.891011 4.131702 3.291082 15 C 3.967027 3.296181 2.863773 4.368470 3.296073 16 H 4.820610 4.372827 3.855228 5.433084 4.372757 17 H 4.107223 2.972538 2.323957 3.940809 2.972339 18 O 2.795417 3.482308 3.475487 4.563887 2.923045 19 O 4.357924 2.922831 2.582227 3.930253 3.482010 20 C 3.513629 2.530582 2.775467 3.492245 2.967785 21 H 4.263752 3.508826 3.758997 4.360916 4.013838 22 C 2.200807 2.967856 3.366620 3.975801 2.530625 23 H 2.514757 4.013856 4.457337 4.972297 3.508865 11 12 13 14 15 11 H 0.000000 12 H 1.770287 0.000000 13 H 4.891007 4.131742 0.000000 14 H 4.221461 3.317005 2.616651 0.000000 15 C 2.863581 4.368346 5.450613 5.450541 0.000000 16 H 3.855104 5.432996 6.375483 6.375447 1.100085 17 H 2.323570 3.940575 5.700782 5.700634 1.099361 18 O 2.582495 3.930436 5.171617 4.547003 1.438524 19 O 3.475098 4.563595 4.547052 5.171601 1.438528 20 C 3.366507 3.975752 3.267818 3.840932 2.355900 21 H 4.457244 4.972323 3.357808 4.208727 3.111787 22 C 2.775531 3.492273 3.840859 3.267770 2.355882 23 H 3.759117 4.360928 4.208471 3.357636 3.111861 16 17 18 19 20 16 H 0.000000 17 H 1.860278 0.000000 18 O 2.055313 2.080602 0.000000 19 O 2.055325 2.080594 2.319790 0.000000 20 C 3.147452 2.963717 2.386574 1.443593 0.000000 21 H 3.641010 3.889782 3.129227 2.021123 1.106910 22 C 3.147472 2.963650 1.443585 2.386580 1.556952 23 H 3.641162 3.889775 2.021102 3.129369 2.248551 21 22 23 21 H 0.000000 22 C 2.248548 0.000000 23 H 2.460399 1.106912 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9961965 1.1829221 1.0794824 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0522004970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000870 0.000000 0.000796 Rot= 1.000000 0.000001 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113645887223 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.000008724 0.000009795 -0.000024209 2 1 0.000000250 0.000007650 -0.000000764 3 6 -0.000036740 -0.000035954 0.000073564 4 6 -0.000036864 0.000034937 0.000073131 5 6 0.000008130 -0.000009627 -0.000025143 6 1 0.000000124 -0.000007550 -0.000000929 7 6 0.000040876 -0.000017745 0.000011672 8 1 -0.000028822 0.000006843 -0.000010626 9 1 0.000028621 0.000008693 -0.000017657 10 6 0.000040925 0.000018769 0.000011004 11 1 -0.000028374 -0.000006565 -0.000010590 12 1 0.000028350 -0.000008434 -0.000017462 13 1 0.000053523 0.000035354 0.000050785 14 1 0.000053339 -0.000035347 0.000050604 15 6 -0.000284409 -0.000001050 0.000315990 16 1 -0.000181954 -0.000000106 0.000128757 17 1 -0.000068883 -0.000000209 -0.000162661 18 8 0.000183090 -0.000140167 -0.000147825 19 8 0.000184294 0.000140299 -0.000151233 20 6 0.000019637 -0.000000840 -0.000068052 21 1 -0.000001979 0.000000101 -0.000005421 22 6 0.000019923 0.000001176 -0.000067593 23 1 -0.000001782 -0.000000024 -0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315990 RMS 0.000081900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000232 at pt 16 Maximum DWI gradient std dev = 0.137553254 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817639 -1.302440 -0.019500 2 1 0 -0.843129 -2.409209 -0.031106 3 6 0 -2.034187 -0.670933 -0.671233 4 6 0 -2.034187 0.671088 -0.671039 5 6 0 -0.817616 1.302391 -0.019153 6 1 0 -0.843075 2.409164 -0.030447 7 6 0 -0.741334 -0.772245 1.435683 8 1 0 0.171053 -1.166102 1.918639 9 1 0 -1.596481 -1.159940 2.015434 10 6 0 -0.741298 0.771792 1.435884 11 1 0 0.171108 1.165481 1.918936 12 1 0 -1.596422 1.159367 2.015753 13 1 0 -2.807178 -1.308191 -1.069801 14 1 0 -2.807175 1.308467 -1.069419 15 6 0 2.283607 0.000074 0.373938 16 1 0 3.331773 0.000058 0.040943 17 1 0 2.132784 0.000095 1.462579 18 8 0 1.652133 1.160065 -0.195749 19 8 0 1.652100 -1.159935 -0.195685 20 6 0 0.407215 -0.778400 -0.819090 21 1 0 0.462369 -1.230014 -1.828173 22 6 0 0.407168 0.778544 -0.818981 23 1 0 0.462138 1.230306 -1.828010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107123 0.000000 3 C 1.517744 2.202268 0.000000 4 C 2.408175 3.363981 1.342021 0.000000 5 C 2.604831 3.711707 2.408165 1.517743 0.000000 6 H 3.711707 4.818373 3.363979 2.202275 1.107123 7 C 1.550641 2.200337 2.474031 2.862335 2.535051 8 H 2.180019 2.524953 3.437399 3.865848 3.290283 9 H 2.183543 2.513273 2.765664 3.280455 3.287742 10 C 2.535036 3.504454 2.862335 2.474030 1.550642 11 H 3.290257 4.196397 3.865840 3.437400 2.180024 12 H 3.287743 4.182322 3.280477 2.765665 2.183537 13 H 2.249762 2.479640 1.078178 2.161961 3.446354 14 H 3.446363 4.330898 2.161963 1.078178 2.249764 15 C 3.386601 3.968020 4.492881 4.492837 3.386464 16 H 4.349457 4.820743 5.454444 5.454423 4.349381 17 H 3.549387 4.109975 4.729384 4.729292 3.549135 18 O 3.492101 4.358114 4.143380 3.748861 2.480142 19 O 2.480113 2.795343 3.748864 4.143347 3.491949 20 C 1.553780 2.200868 2.448235 2.843129 2.543580 21 H 2.216972 2.514811 2.807824 3.344540 3.365114 22 C 2.543583 3.513653 2.843066 2.448193 1.553782 23 H 3.365017 4.263643 3.344321 2.807659 2.216965 6 7 8 9 10 6 H 0.000000 7 C 3.504461 0.000000 8 H 4.196417 1.104907 0.000000 9 H 4.182314 1.103493 1.770194 0.000000 10 C 2.200334 1.544037 2.195648 2.190617 0.000000 11 H 2.524956 2.195647 2.331583 2.922544 1.104905 12 H 2.513256 2.190612 2.922534 2.319307 1.103494 13 H 4.330899 3.291261 4.221471 3.317596 3.856507 14 H 2.479655 3.856501 4.890994 4.132206 3.291262 15 C 3.967793 3.297582 2.865127 4.369809 3.297473 16 H 4.820606 4.374009 3.856918 5.434326 4.373939 17 H 4.109558 2.976203 2.327315 3.944458 2.976000 18 O 2.795288 3.481965 3.474951 4.563469 2.922584 19 O 4.357943 2.922361 2.581454 3.929673 3.481658 20 C 3.513651 2.530455 2.775112 3.492120 2.967673 21 H 4.263757 3.508733 3.758663 4.360859 4.013740 22 C 2.200867 2.967745 3.366297 3.975706 2.530501 23 H 2.514860 4.013758 4.457003 4.972248 3.508775 11 12 13 14 15 11 H 0.000000 12 H 1.770189 0.000000 13 H 4.890990 4.132241 0.000000 14 H 4.221478 3.317595 2.616658 0.000000 15 C 2.864934 4.369684 5.450874 5.450801 0.000000 16 H 3.856796 5.434241 6.374322 6.374286 1.099790 17 H 2.326920 3.944222 5.703313 5.703160 1.099039 18 O 2.581735 3.929866 5.171239 4.546510 1.438360 19 O 3.474553 4.563169 4.546561 5.171223 1.438364 20 C 3.366186 3.975655 3.267393 3.840570 2.355883 21 H 4.456911 4.972276 3.357257 4.208267 3.111160 22 C 2.775182 3.492150 3.840493 3.267344 2.355864 23 H 3.758791 4.360873 4.208001 3.357079 3.111237 16 17 18 19 20 16 H 0.000000 17 H 1.859737 0.000000 18 O 2.054952 2.080049 0.000000 19 O 2.054964 2.080040 2.320000 0.000000 20 C 3.146219 2.964735 2.386634 1.443587 0.000000 21 H 3.638702 3.890052 3.129350 2.021235 1.106909 22 C 3.146240 2.964666 1.443578 2.386640 1.556943 23 H 3.638860 3.890045 2.021213 3.129496 2.248518 21 22 23 21 H 0.000000 22 C 2.248515 0.000000 23 H 2.460320 1.106911 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962713 1.1828880 1.0794035 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0529980673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000045 0.000000 -0.000065 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113642436528 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051060 0.000001582 -0.000024099 2 1 0.000005382 0.000000139 -0.000002896 3 6 -0.000024036 -0.000001065 0.000113037 4 6 -0.000024198 0.000000029 0.000112512 5 6 0.000050472 -0.000001363 -0.000024973 6 1 0.000005259 -0.000000109 -0.000003041 7 6 0.000029618 -0.000001671 -0.000019437 8 1 -0.000000996 -0.000001626 0.000002466 9 1 -0.000000183 0.000000899 -0.000004829 10 6 0.000029836 0.000003004 -0.000019966 11 1 -0.000000899 0.000001752 0.000002340 12 1 -0.000000132 -0.000000711 -0.000004816 13 1 -0.000007211 0.000000102 0.000020754 14 1 -0.000007261 -0.000000228 0.000020654 15 6 -0.000292463 -0.000000718 0.000340994 16 1 -0.000008747 -0.000000012 0.000089839 17 1 -0.000087865 -0.000000166 0.000016959 18 8 0.000121475 -0.000055634 -0.000226058 19 8 0.000122297 0.000055245 -0.000229917 20 6 0.000019992 -0.000002635 -0.000074185 21 1 -0.000000922 -0.000001154 -0.000005808 22 6 0.000020276 0.000003103 -0.000073791 23 1 -0.000000754 0.000001240 -0.000005740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340994 RMS 0.000076732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0006381782 Magnitude of analytic gradient = 0.0006373864 Magnitude of difference = 0.0000050658 Angle between gradients (degrees)= 0.4495 Pt 69 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000155 at pt 31 Maximum DWI gradient std dev = 0.201153554 at pt 43 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22566 NET REACTION COORDINATE UP TO THIS POINT = 4.85102 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815565 -1.302385 -0.019616 2 1 0 -0.840927 -2.409171 -0.031198 3 6 0 -2.034283 -0.670972 -0.667415 4 6 0 -2.034297 0.671069 -0.667263 5 6 0 -0.815584 1.302357 -0.019331 6 1 0 -0.840960 2.409144 -0.030665 7 6 0 -0.737837 -0.772248 1.435570 8 1 0 0.173725 -1.167052 1.919016 9 1 0 -1.593265 -1.159483 2.015425 10 6 0 -0.737836 0.771897 1.435738 11 1 0 0.173730 1.166595 1.919261 12 1 0 -1.593258 1.159005 2.015687 13 1 0 -2.808751 -1.308247 -1.063070 14 1 0 -2.808776 1.308419 -1.062772 15 6 0 2.266999 0.000019 0.392047 16 1 0 3.326963 0.000049 0.097659 17 1 0 2.075670 -0.000053 1.474994 18 8 0 1.655944 1.157926 -0.204877 19 8 0 1.655960 -1.157826 -0.205025 20 6 0 0.407199 -0.778652 -0.822570 21 1 0 0.460159 -1.230785 -1.831444 22 6 0 0.407170 0.778819 -0.822428 23 1 0 0.460069 1.231138 -1.831222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107136 0.000000 3 C 1.517762 2.202319 0.000000 4 C 2.408168 3.364014 1.342041 0.000000 5 C 2.604742 3.711633 2.408166 1.517761 0.000000 6 H 3.711633 4.818315 3.364013 2.202320 1.107136 7 C 1.550695 2.200353 2.472566 2.861098 2.535107 8 H 2.180667 2.525018 3.436717 3.865603 3.291489 9 H 2.183261 2.513245 2.762385 3.277536 3.287198 10 C 2.535103 3.504529 2.861101 2.472567 1.550696 11 H 3.291476 4.197609 3.865601 3.436719 2.180668 12 H 3.287203 4.181820 3.277553 2.762393 2.183260 13 H 2.249804 2.479743 1.078175 2.161974 3.446354 14 H 3.446356 4.330942 2.161975 1.078175 2.249805 15 C 3.371636 3.955065 4.480371 4.480356 3.371593 16 H 4.344033 4.815833 5.456974 5.456966 4.344006 17 H 3.505592 4.071732 4.683137 4.683108 3.505514 18 O 3.492250 4.357603 4.144465 3.750828 2.482688 19 O 2.482682 2.798307 3.750830 4.144456 3.492208 20 C 1.553765 2.200609 2.448776 2.843715 2.543814 21 H 2.217052 2.514419 2.809021 3.345845 3.365721 22 C 2.543816 3.513839 2.843698 2.448764 1.553765 23 H 3.365695 4.264332 3.345783 2.808975 2.217050 6 7 8 9 10 6 H 0.000000 7 C 3.504531 0.000000 8 H 4.197621 1.104778 0.000000 9 H 4.181811 1.103603 1.769634 0.000000 10 C 2.200353 1.544145 2.196366 2.190439 0.000000 11 H 2.525022 2.196366 2.333647 2.922697 1.104778 12 H 2.513237 2.190438 2.922689 2.318487 1.103603 13 H 4.330942 3.289253 4.219945 3.313105 3.854832 14 H 2.479747 3.854826 4.890229 4.128354 3.289256 15 C 3.954994 3.273282 2.841740 4.345278 3.273243 16 H 4.815785 4.348453 3.823921 5.406568 4.348424 17 H 4.071606 2.917818 2.275179 3.885541 2.917750 18 O 2.798290 3.485229 3.480433 4.566999 2.927596 19 O 4.357555 2.927539 2.590108 3.935462 3.485139 20 C 3.513838 2.531866 2.778787 3.493007 2.969051 21 H 4.264364 3.509819 3.761922 4.361196 4.015022 22 C 2.200609 2.969075 3.369930 3.976451 2.531877 23 H 2.514434 4.015030 4.460672 4.972719 3.509830 11 12 13 14 15 11 H 0.000000 12 H 1.769633 0.000000 13 H 4.890228 4.128377 0.000000 14 H 4.219951 3.313113 2.616666 0.000000 15 C 2.841665 4.345232 5.439868 5.439845 0.000000 16 H 3.823865 5.406532 6.380118 6.380104 1.100085 17 H 2.275043 3.885460 5.657801 5.657754 1.099718 18 O 2.590173 3.935508 5.172234 4.548886 1.438907 19 O 3.480307 4.566912 4.548902 5.172231 1.438913 20 C 3.369886 3.976436 3.268126 3.841362 2.353822 21 H 4.460634 4.972729 3.358895 4.210030 3.118246 22 C 2.778799 3.493015 3.841341 3.268112 2.353815 23 H 3.761952 4.361200 4.209954 3.358845 3.118265 16 17 18 19 20 16 H 0.000000 17 H 1.860856 0.000000 18 O 2.055361 2.083038 0.000000 19 O 2.055369 2.083041 2.315752 0.000000 20 C 3.158831 2.944284 2.385632 1.443793 0.000000 21 H 3.668099 3.880349 3.127548 2.020025 1.106822 22 C 3.158834 2.944262 1.443790 2.385635 1.557471 23 H 3.668139 3.880343 2.020019 3.127590 2.249318 21 22 23 21 H 0.000000 22 C 2.249317 0.000000 23 H 2.461923 1.106823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947579 1.1846873 1.0820007 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1615362107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000595 0.000001 0.000894 Rot= 1.000000 0.000001 0.000227 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113670930541 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=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 0.000006449 0.000000118 -0.000001942 2 1 -0.000000014 0.000000534 0.000000011 3 6 0.000001088 -0.000001296 0.000008659 4 6 0.000001030 0.000001078 0.000008496 5 6 0.000006153 -0.000000031 -0.000002100 6 1 -0.000000060 -0.000000519 -0.000000018 7 6 -0.000005943 -0.000003267 0.000000266 8 1 0.000005896 -0.000000127 0.000001719 9 1 0.000000571 0.000000198 0.000000103 10 6 -0.000006024 0.000003691 0.000000163 11 1 0.000005789 0.000000191 0.000001663 12 1 0.000000544 -0.000000174 0.000000079 13 1 0.000002059 0.000001170 0.000002238 14 1 0.000002014 -0.000001173 0.000002195 15 6 -0.000001916 -0.000001636 -0.000022663 16 1 -0.000360534 -0.000000279 0.000084562 17 1 0.000034410 -0.000000290 -0.000356419 18 8 0.000128504 -0.000205616 0.000148736 19 8 0.000129294 0.000207678 0.000148733 20 6 0.000028960 -0.000007862 -0.000012443 21 1 -0.000003487 0.000003713 0.000000136 22 6 0.000028618 0.000007520 -0.000012231 23 1 -0.000003400 -0.000003623 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360534 RMS 0.000079063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000640 at pt 42 Maximum DWI gradient std dev = 0.547662526 at pt 272 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815544 -1.302388 -0.019689 2 1 0 -0.840900 -2.409176 -0.031273 3 6 0 -2.034263 -0.670972 -0.667457 4 6 0 -2.034278 0.671066 -0.667308 5 6 0 -0.815566 1.302361 -0.019408 6 1 0 -0.840941 2.409151 -0.030748 7 6 0 -0.737856 -0.772248 1.435508 8 1 0 0.173746 -1.167008 1.918948 9 1 0 -1.593272 -1.159502 2.015359 10 6 0 -0.737860 0.771904 1.435674 11 1 0 0.173744 1.166564 1.919191 12 1 0 -1.593271 1.159029 2.015617 13 1 0 -2.808775 -1.308267 -1.063076 14 1 0 -2.808796 1.308426 -1.062780 15 6 0 2.267098 0.000013 0.391532 16 1 0 3.326204 0.000044 0.096508 17 1 0 2.076720 -0.000066 1.474005 18 8 0 1.655824 1.157877 -0.204451 19 8 0 1.655843 -1.157778 -0.204614 20 6 0 0.407262 -0.778660 -0.822586 21 1 0 0.460374 -1.230795 -1.831430 22 6 0 0.407234 0.778829 -0.822441 23 1 0 0.460292 1.231154 -1.831204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202317 0.000000 4 C 2.408162 3.364012 1.342037 0.000000 5 C 2.604749 3.711643 2.408159 1.517750 0.000000 6 H 3.711642 4.818327 3.364011 2.202317 1.107138 7 C 1.550704 2.200363 2.472527 2.861066 2.535118 8 H 2.180673 2.525045 3.436691 3.865566 3.291465 9 H 2.183277 2.513255 2.762361 3.277525 3.287229 10 C 2.535114 3.504543 2.861068 2.472529 1.550705 11 H 3.291454 4.197586 3.865563 3.436693 2.180675 12 H 3.287234 4.181855 3.277539 2.762369 2.183276 13 H 2.249814 2.479748 1.078206 2.161998 3.446375 14 H 3.446366 4.330956 2.161989 1.078195 2.249806 15 C 3.371651 3.955074 4.480333 4.480322 3.371617 16 H 4.343259 4.815125 5.456052 5.456047 4.343239 17 H 3.506046 4.072123 4.683605 4.683583 3.505984 18 O 3.492091 4.357464 4.144370 3.750743 2.482517 19 O 2.482511 2.798173 3.750744 4.144363 3.492055 20 C 1.553766 2.200607 2.448817 2.843753 2.543826 21 H 2.217092 2.514451 2.809172 3.345974 3.365758 22 C 2.543828 3.513853 2.843738 2.448808 1.553766 23 H 3.365736 4.264371 3.345922 2.809134 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504544 0.000000 8 H 4.197596 1.104793 0.000000 9 H 4.181846 1.103598 1.769661 0.000000 10 C 2.200362 1.544152 2.196351 2.190456 0.000000 11 H 2.525048 2.196351 2.333572 2.922700 1.104793 12 H 2.513248 2.190455 2.922694 2.318531 1.103598 13 H 4.330966 3.289216 4.219935 3.313056 3.854809 14 H 2.479746 3.854794 4.890197 4.128330 3.289210 15 C 3.955018 3.273534 2.842017 4.345543 3.273502 16 H 4.815089 4.348097 3.823780 5.406272 4.348074 17 H 4.072021 2.918833 2.276190 3.886669 2.918779 18 O 2.798159 3.484904 3.480010 4.566665 2.927236 19 O 4.357423 2.927187 2.589635 3.935102 3.484828 20 C 3.513851 2.531862 2.778732 3.493008 2.969055 21 H 4.264397 3.509830 3.761856 4.361230 4.015039 22 C 2.200606 2.969075 3.369868 3.976463 2.531871 23 H 2.514463 4.015045 4.460597 4.972767 3.509839 11 12 13 14 15 11 H 0.000000 12 H 1.769660 0.000000 13 H 4.890207 4.128359 0.000000 14 H 4.219931 3.313057 2.616692 0.000000 15 C 2.841956 4.345506 5.439850 5.439822 0.000000 16 H 3.823735 5.406243 6.379207 6.379188 1.099429 17 H 2.276079 3.886603 5.658289 5.658242 1.099087 18 O 2.589690 3.935140 5.172209 4.548871 1.438576 19 O 3.479903 4.566591 4.548892 5.172195 1.438577 20 C 3.369832 3.976452 3.268213 3.841438 2.353594 21 H 4.460566 4.972775 3.359123 4.210218 3.117804 22 C 2.778741 3.493014 3.841430 3.268193 2.353589 23 H 3.761880 4.361233 4.210164 3.359075 3.117821 16 17 18 19 20 16 H 0.000000 17 H 1.859761 0.000000 18 O 2.054586 2.082115 0.000000 19 O 2.054588 2.082113 2.315654 0.000000 20 C 3.157742 2.944084 2.385618 1.443805 0.000000 21 H 3.666727 3.879842 3.127605 2.020151 1.106804 22 C 3.157746 2.944067 1.443803 2.385619 1.557489 23 H 3.666763 3.879839 2.020146 3.127640 2.249328 21 22 23 21 H 0.000000 22 C 2.249327 0.000000 23 H 2.461950 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949147 1.1847565 1.0820255 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706199651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000010 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671558440 A.U. after 8 cycles NFock= 7 Conv=0.65D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001174 -0.000001526 -0.000000516 2 1 0.000000166 0.000001540 -0.000000005 3 6 -0.000011880 -0.000011235 -0.000002967 4 6 -0.000008488 0.000007572 -0.000001360 5 6 0.000001376 0.000001359 -0.000000506 6 1 0.000000145 -0.000001240 -0.000000036 7 6 0.000004139 -0.000000241 0.000000297 8 1 -0.000000069 0.000000125 -0.000000239 9 1 0.000000760 0.000000209 -0.000000224 10 6 0.000003969 0.000000611 0.000000230 11 1 -0.000000158 -0.000000101 -0.000000281 12 1 0.000000783 -0.000000211 -0.000000277 13 1 0.000012572 0.000010655 0.000006923 14 1 0.000008481 -0.000007243 0.000004811 15 6 -0.000015251 -0.000000171 0.000015627 16 1 -0.000000819 -0.000000002 0.000003932 17 1 -0.000003918 -0.000000043 0.000000691 18 8 0.000003542 -0.000002803 -0.000009044 19 8 0.000003721 0.000002658 -0.000009916 20 6 0.000000011 -0.000000466 -0.000003621 21 1 -0.000000166 0.000000060 -0.000000009 22 6 0.000000039 0.000000528 -0.000003497 23 1 -0.000000129 -0.000000036 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015627 RMS 0.000004931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000001 Magnitude of corrector gradient = 0.0000410369 Magnitude of analytic gradient = 0.0000409576 Magnitude of difference = 0.0000004348 Angle between gradients (degrees)= 0.5975 Pt 70 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 73 Maximum DWI gradient std dev = 0.910814469 at pt 221 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019674 2 1 0 -0.840904 -2.409176 -0.031256 3 6 0 -2.034283 -0.670973 -0.667412 4 6 0 -2.034298 0.671064 -0.667264 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409151 -0.030736 7 6 0 -0.737817 -0.772246 1.435521 8 1 0 0.173804 -1.167001 1.918929 9 1 0 -1.593211 -1.159503 2.015401 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173800 1.166564 1.919171 12 1 0 -1.593214 1.159032 2.015656 13 1 0 -2.808799 -1.308264 -1.063009 14 1 0 -2.808831 1.308428 -1.062721 15 6 0 2.267168 0.000011 0.391405 16 1 0 3.326223 0.000043 0.096205 17 1 0 2.076973 -0.000071 1.473906 18 8 0 1.655802 1.157885 -0.204458 19 8 0 1.655821 -1.157786 -0.204627 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460337 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460260 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711642 2.408160 1.517750 0.000000 6 H 3.711643 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472531 2.861069 2.535118 8 H 2.180671 2.525045 3.436693 3.865565 3.291461 9 H 2.183278 2.513256 2.762371 3.277533 3.287231 10 C 2.535115 3.504543 2.861072 2.472532 1.550705 11 H 3.291451 4.197583 3.865564 3.436693 2.180672 12 H 3.287236 4.181857 3.277547 2.762378 2.183278 13 H 2.249807 2.479744 1.078198 2.161991 3.446367 14 H 3.446373 4.330963 2.161995 1.078203 2.249811 15 C 3.371700 3.955115 4.480378 4.480368 3.371669 16 H 4.343273 4.815136 5.456042 5.456036 4.343254 17 H 3.506207 4.072260 4.683778 4.683757 3.506150 18 O 3.492085 4.357460 4.144366 3.750736 2.482501 19 O 2.482495 2.798155 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843755 2.543825 21 H 2.217093 2.514453 2.809179 3.345978 3.365757 22 C 2.543827 3.513851 2.843742 2.448811 1.553766 23 H 3.365737 4.264371 3.345931 2.809144 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197592 1.104793 0.000000 9 H 4.181850 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333565 2.922700 1.104793 12 H 2.513250 2.190456 2.922694 2.318534 1.103598 13 H 4.330959 3.289215 4.219933 3.313064 3.854805 14 H 2.479749 3.854805 4.890205 4.128347 3.289221 15 C 3.955065 3.273606 2.842080 4.345614 3.273577 16 H 4.815103 4.348174 3.823880 5.406356 4.348154 17 H 4.072168 2.919036 2.276361 3.886869 2.918986 18 O 2.798143 3.484874 3.479969 4.566634 2.927198 19 O 4.357423 2.927154 2.589585 3.935065 3.484805 20 C 3.513851 2.531854 2.778713 3.493003 2.969048 21 H 4.264395 3.509825 3.761839 4.361229 4.015033 22 C 2.200607 2.969066 3.369848 3.976457 2.531862 23 H 2.514465 4.015039 4.460578 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890201 4.128362 0.000000 14 H 4.219940 3.313073 2.616692 0.000000 15 C 2.842024 4.345580 5.439884 5.439872 0.000000 16 H 3.823839 5.406330 6.379180 6.379175 1.099427 17 H 2.276261 3.886809 5.658451 5.658421 1.099083 18 O 2.589634 3.935100 5.172200 4.548871 1.438573 19 O 3.479872 4.566567 4.548879 5.172201 1.438573 20 C 3.369815 3.976447 3.268211 3.841448 2.353602 21 H 4.460549 4.972774 3.359127 4.210230 3.117780 22 C 2.778722 3.493008 3.841427 3.268204 2.353597 23 H 3.761861 4.361232 4.210168 3.359093 3.117795 16 17 18 19 20 16 H 0.000000 17 H 1.859754 0.000000 18 O 2.054580 2.082103 0.000000 19 O 2.054583 2.082101 2.315671 0.000000 20 C 3.157691 2.944165 2.385622 1.443804 0.000000 21 H 3.666616 3.879883 3.127616 2.020156 1.106804 22 C 3.157695 2.944150 1.443802 2.385623 1.557486 23 H 3.666648 3.879880 2.020152 3.127647 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949236 1.1847530 1.0820174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703941378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000007 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549371 A.U. after 7 cycles NFock= 6 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001393 -0.000001316 -0.000000227 2 1 0.000000169 0.000001343 0.000000011 3 6 -0.000009339 -0.000008766 -0.000001700 4 6 -0.000010899 0.000010162 -0.000002591 5 6 0.000001112 0.000001487 -0.000000469 6 1 0.000000146 -0.000001475 -0.000000019 7 6 0.000004043 -0.000000237 0.000000425 8 1 -0.000000122 0.000000112 -0.000000218 9 1 0.000000734 0.000000207 -0.000000216 10 6 0.000003888 0.000000559 0.000000376 11 1 -0.000000175 -0.000000080 -0.000000239 12 1 0.000000746 -0.000000206 -0.000000256 13 1 0.000009692 0.000008228 0.000005504 14 1 0.000011496 -0.000009773 0.000006392 15 6 -0.000015741 -0.000000207 0.000016632 16 1 0.000001352 -0.000000013 0.000004016 17 1 -0.000004679 -0.000000042 0.000002759 18 8 0.000003427 -0.000001774 -0.000011267 19 8 0.000003618 0.000001723 -0.000012025 20 6 -0.000000290 -0.000000454 -0.000003498 21 1 -0.000000182 0.000000040 -0.000000001 22 6 -0.000000240 0.000000507 -0.000003405 23 1 -0.000000149 -0.000000026 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016632 RMS 0.000005108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0000419267 Magnitude of analytic gradient = 0.0000424273 Magnitude of difference = 0.0000033970 Angle between gradients (degrees)= 4.5655 Pt 70 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 73 Maximum DWI gradient std dev = 0.904342930 at pt 587 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019674 2 1 0 -0.840904 -2.409176 -0.031256 3 6 0 -2.034282 -0.670973 -0.667413 4 6 0 -2.034297 0.671064 -0.667265 5 6 0 -0.815572 1.302361 -0.019394 6 1 0 -0.840947 2.409151 -0.030736 7 6 0 -0.737818 -0.772246 1.435521 8 1 0 0.173803 -1.167002 1.918930 9 1 0 -1.593213 -1.159502 2.015400 10 6 0 -0.737823 0.771906 1.435685 11 1 0 0.173799 1.166564 1.919172 12 1 0 -1.593215 1.159032 2.015656 13 1 0 -2.808799 -1.308264 -1.063011 14 1 0 -2.808830 1.308428 -1.062722 15 6 0 2.267166 0.000011 0.391410 16 1 0 3.326227 0.000043 0.096219 17 1 0 2.076960 -0.000071 1.473913 18 8 0 1.655803 1.157884 -0.204461 19 8 0 1.655823 -1.157786 -0.204629 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460337 -1.230793 -1.831439 22 6 0 0.407215 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711642 2.408159 1.517750 0.000000 6 H 3.711643 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472531 2.861069 2.535118 8 H 2.180672 2.525045 3.436692 3.865566 3.291461 9 H 2.183278 2.513256 2.762370 3.277533 3.287231 10 C 2.535115 3.504543 2.861071 2.472532 1.550705 11 H 3.291451 4.197583 3.865564 3.436693 2.180673 12 H 3.287236 4.181856 3.277547 2.762377 2.183278 13 H 2.249808 2.479744 1.078199 2.161992 3.446368 14 H 3.446372 4.330961 2.161994 1.078202 2.249810 15 C 3.371699 3.955114 4.480377 4.480367 3.371668 16 H 4.343277 4.815139 5.456047 5.456042 4.343259 17 H 3.506199 4.072254 4.683770 4.683749 3.506143 18 O 3.492086 4.357461 4.144367 3.750736 2.482502 19 O 2.482497 2.798156 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843754 2.543825 21 H 2.217093 2.514453 2.809178 3.345977 3.365757 22 C 2.543826 3.513851 2.843741 2.448811 1.553766 23 H 3.365737 4.264371 3.345930 2.809143 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197593 1.104793 0.000000 9 H 4.181849 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333566 2.922700 1.104793 12 H 2.513250 2.190455 2.922694 2.318534 1.103598 13 H 4.330960 3.289215 4.219933 3.313064 3.854806 14 H 2.479748 3.854804 4.890204 4.128346 3.289219 15 C 3.955063 3.273603 2.842077 4.345611 3.273574 16 H 4.815107 4.348174 3.823878 5.406356 4.348154 17 H 4.072162 2.919025 2.276351 3.886857 2.918975 18 O 2.798144 3.484877 3.479973 4.566637 2.927201 19 O 4.357424 2.927157 2.589589 3.935069 3.484807 20 C 3.513851 2.531854 2.778714 3.493003 2.969048 21 H 4.264395 3.509825 3.761840 4.361229 4.015033 22 C 2.200607 2.969066 3.369850 3.976458 2.531862 23 H 2.514464 4.015039 4.460579 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890202 4.128363 0.000000 14 H 4.219939 3.313072 2.616692 0.000000 15 C 2.842021 4.345577 5.439884 5.439870 0.000000 16 H 3.823837 5.406330 6.379187 6.379180 1.099431 17 H 2.276250 3.886797 5.658444 5.658412 1.099086 18 O 2.589639 3.935104 5.172202 4.548870 1.438574 19 O 3.479875 4.566569 4.548880 5.172200 1.438575 20 C 3.369816 3.976447 3.268211 3.841446 2.353603 21 H 4.460550 4.972773 3.359127 4.210228 3.117783 22 C 2.778723 3.493008 3.841428 3.268203 2.353598 23 H 3.761862 4.361232 4.210168 3.359091 3.117798 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082106 2.315671 0.000000 20 C 3.157699 2.944163 2.385621 1.443804 0.000000 21 H 3.666627 3.879884 3.127615 2.020155 1.106804 22 C 3.157703 2.944148 1.443802 2.385623 1.557486 23 H 3.666659 3.879881 2.020151 3.127647 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949226 1.1847527 1.0820174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703542986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549945 A.U. after 5 cycles NFock= 4 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001396 -0.000001393 -0.000000205 2 1 0.000000169 0.000001374 0.000000013 3 6 -0.000009757 -0.000009133 -0.000001887 4 6 -0.000010552 0.000009753 -0.000002402 5 6 0.000001202 0.000001511 -0.000000422 6 1 0.000000148 -0.000001437 -0.000000019 7 6 0.000004038 -0.000000273 0.000000499 8 1 -0.000000135 0.000000132 -0.000000233 9 1 0.000000767 0.000000222 -0.000000235 10 6 0.000003876 0.000000569 0.000000415 11 1 -0.000000157 -0.000000086 -0.000000238 12 1 0.000000746 -0.000000207 -0.000000256 13 1 0.000010113 0.000008591 0.000005705 14 1 0.000011007 -0.000009377 0.000006148 15 6 -0.000015800 -0.000000161 0.000016562 16 1 -0.000000648 -0.000000002 0.000004392 17 1 -0.000004400 -0.000000035 0.000000804 18 8 0.000004174 -0.000002824 -0.000010376 19 8 0.000004351 0.000002695 -0.000011173 20 6 -0.000000118 -0.000000431 -0.000003571 21 1 -0.000000198 0.000000051 -0.000000031 22 6 -0.000000058 0.000000497 -0.000003478 23 1 -0.000000166 -0.000000037 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016562 RMS 0.000005063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000421053 Magnitude of analytic gradient = 0.0000420546 Magnitude of difference = 0.0000002258 Angle between gradients (degrees)= 0.2996 Pt 70 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.904777461 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409176 -0.031256 3 6 0 -2.034283 -0.670973 -0.667412 4 6 0 -2.034298 0.671064 -0.667264 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409151 -0.030735 7 6 0 -0.737817 -0.772246 1.435521 8 1 0 0.173804 -1.167001 1.918930 9 1 0 -1.593212 -1.159502 2.015401 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173799 1.166564 1.919171 12 1 0 -1.593215 1.159032 2.015656 13 1 0 -2.808798 -1.308263 -1.063008 14 1 0 -2.808831 1.308429 -1.062721 15 6 0 2.267166 0.000011 0.391409 16 1 0 3.326226 0.000043 0.096216 17 1 0 2.076963 -0.000071 1.473912 18 8 0 1.655803 1.157884 -0.204460 19 8 0 1.655822 -1.157786 -0.204629 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711642 2.408160 1.517750 0.000000 6 H 3.711643 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472531 2.861069 2.535118 8 H 2.180672 2.525045 3.436692 3.865565 3.291461 9 H 2.183278 2.513256 2.762370 3.277533 3.287231 10 C 2.535115 3.504543 2.861071 2.472532 1.550705 11 H 3.291451 4.197583 3.865564 3.436693 2.180673 12 H 3.287236 4.181856 3.277547 2.762377 2.183278 13 H 2.249807 2.479743 1.078197 2.161990 3.446367 14 H 3.446374 4.330963 2.161996 1.078203 2.249812 15 C 3.371700 3.955114 4.480378 4.480367 3.371668 16 H 4.343276 4.815139 5.456047 5.456041 4.343258 17 H 3.506201 4.072256 4.683772 4.683751 3.506145 18 O 3.492085 4.357461 4.144366 3.750736 2.482502 19 O 2.482496 2.798156 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843754 2.543825 21 H 2.217093 2.514453 2.809178 3.345977 3.365757 22 C 2.543826 3.513851 2.843741 2.448811 1.553766 23 H 3.365737 4.264371 3.345930 2.809143 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197593 1.104793 0.000000 9 H 4.181850 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333566 2.922700 1.104793 12 H 2.513250 2.190456 2.922694 2.318534 1.103598 13 H 4.330958 3.289214 4.219932 3.313063 3.854804 14 H 2.479749 3.854805 4.890206 4.128347 3.289221 15 C 3.955064 3.273603 2.842077 4.345611 3.273575 16 H 4.815107 4.348174 3.823878 5.406356 4.348154 17 H 4.072164 2.919027 2.276353 3.886859 2.918977 18 O 2.798144 3.484876 3.479971 4.566636 2.927200 19 O 4.357424 2.927156 2.589588 3.935068 3.484807 20 C 3.513851 2.531854 2.778714 3.493003 2.969048 21 H 4.264395 3.509824 3.761839 4.361229 4.015033 22 C 2.200607 2.969066 3.369849 3.976457 2.531862 23 H 2.514464 4.015039 4.460578 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890200 4.128361 0.000000 14 H 4.219940 3.313073 2.616692 0.000000 15 C 2.842021 4.345578 5.439883 5.439871 0.000000 16 H 3.823837 5.406330 6.379184 6.379180 1.099431 17 H 2.276252 3.886799 5.658445 5.658416 1.099086 18 O 2.589637 3.935102 5.172200 4.548871 1.438574 19 O 3.479874 4.566569 4.548878 5.172202 1.438575 20 C 3.369816 3.976447 3.268210 3.841448 2.353603 21 H 4.460550 4.972773 3.359126 4.210229 3.117782 22 C 2.778722 3.493008 3.841426 3.268204 2.353598 23 H 3.761861 4.361232 4.210167 3.359092 3.117798 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082107 0.000000 19 O 2.054587 2.082106 2.315671 0.000000 20 C 3.157698 2.944164 2.385621 1.443804 0.000000 21 H 3.666625 3.879885 3.127615 2.020155 1.106804 22 C 3.157702 2.944149 1.443802 2.385623 1.557486 23 H 3.666657 3.879882 2.020151 3.127647 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949228 1.1847528 1.0820175 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703620053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549843 A.U. after 4 cycles NFock= 3 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001438 -0.000001348 -0.000000174 2 1 0.000000168 0.000001326 0.000000013 3 6 -0.000009191 -0.000008560 -0.000001598 4 6 -0.000011048 0.000010262 -0.000002651 5 6 0.000001133 0.000001541 -0.000000441 6 1 0.000000147 -0.000001486 -0.000000018 7 6 0.000004031 -0.000000272 0.000000511 8 1 -0.000000150 0.000000135 -0.000000238 9 1 0.000000774 0.000000225 -0.000000241 10 6 0.000003867 0.000000598 0.000000462 11 1 -0.000000200 -0.000000103 -0.000000257 12 1 0.000000787 -0.000000225 -0.000000283 13 1 0.000009444 0.000008027 0.000005360 14 1 0.000011600 -0.000009876 0.000006446 15 6 -0.000015777 -0.000000169 0.000016532 16 1 -0.000000487 -0.000000003 0.000004386 17 1 -0.000004440 -0.000000036 0.000000931 18 8 0.000004150 -0.000002738 -0.000010459 19 8 0.000004326 0.000002621 -0.000011242 20 6 -0.000000144 -0.000000427 -0.000003547 21 1 -0.000000192 0.000000045 -0.000000029 22 6 -0.000000081 0.000000495 -0.000003456 23 1 -0.000000159 -0.000000034 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016532 RMS 0.000005064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000420490 Magnitude of analytic gradient = 0.0000420675 Magnitude of difference = 0.0000000625 Angle between gradients (degrees)= 0.0813 Pt 70 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 73 Maximum DWI gradient std dev = 0.904684188 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840905 -2.409176 -0.031256 3 6 0 -2.034282 -0.670973 -0.667412 4 6 0 -2.034298 0.671065 -0.667264 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409151 -0.030735 7 6 0 -0.737818 -0.772246 1.435521 8 1 0 0.173803 -1.167001 1.918930 9 1 0 -1.593212 -1.159502 2.015401 10 6 0 -0.737823 0.771906 1.435686 11 1 0 0.173799 1.166564 1.919172 12 1 0 -1.593215 1.159032 2.015656 13 1 0 -2.808802 -1.308266 -1.063011 14 1 0 -2.808828 1.308426 -1.062720 15 6 0 2.267167 0.000011 0.391408 16 1 0 3.326227 0.000043 0.096213 17 1 0 2.076966 -0.000071 1.473912 18 8 0 1.655802 1.157885 -0.204460 19 8 0 1.655822 -1.157786 -0.204628 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364012 1.342037 0.000000 5 C 2.604749 3.711643 2.408159 1.517750 0.000000 6 H 3.711642 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472531 2.861069 2.535118 8 H 2.180672 2.525045 3.436692 3.865566 3.291461 9 H 2.183278 2.513256 2.762370 3.277533 3.287231 10 C 2.535115 3.504543 2.861071 2.472532 1.550705 11 H 3.291451 4.197583 3.865563 3.436694 2.180673 12 H 3.287236 4.181857 3.277547 2.762378 2.183278 13 H 2.249811 2.479746 1.078203 2.161995 3.446372 14 H 3.446369 4.330958 2.161991 1.078198 2.249808 15 C 3.371700 3.955115 4.480378 4.480368 3.371669 16 H 4.343277 4.815139 5.456047 5.456042 4.343258 17 H 3.506203 4.072258 4.683774 4.683753 3.506147 18 O 3.492085 4.357461 4.144366 3.750736 2.482502 19 O 2.482496 2.798156 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843755 2.543825 21 H 2.217093 2.514453 2.809178 3.345977 3.365757 22 C 2.543826 3.513851 2.843741 2.448811 1.553766 23 H 3.365737 4.264371 3.345930 2.809143 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197592 1.104793 0.000000 9 H 4.181849 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333565 2.922700 1.104793 12 H 2.513249 2.190455 2.922694 2.318534 1.103598 13 H 4.330962 3.289218 4.219936 3.313066 3.854809 14 H 2.479746 3.854801 4.890201 4.128343 3.289217 15 C 3.955064 3.273604 2.842079 4.345613 3.273576 16 H 4.815107 4.348176 3.823880 5.406358 4.348155 17 H 4.072165 2.919030 2.276356 3.886862 2.918980 18 O 2.798144 3.484876 3.479971 4.566636 2.927200 19 O 4.357424 2.927156 2.589587 3.935068 3.484807 20 C 3.513850 2.531854 2.778714 3.493003 2.969048 21 H 4.264395 3.509824 3.761839 4.361229 4.015033 22 C 2.200607 2.969066 3.369849 3.976457 2.531862 23 H 2.514464 4.015039 4.460578 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890205 4.128365 0.000000 14 H 4.219937 3.313070 2.616692 0.000000 15 C 2.842023 4.345579 5.439888 5.439867 0.000000 16 H 3.823839 5.406331 6.379189 6.379176 1.099431 17 H 2.276255 3.886802 5.658452 5.658413 1.099086 18 O 2.589637 3.935102 5.172205 4.548867 1.438574 19 O 3.479874 4.566569 4.548882 5.172197 1.438575 20 C 3.369816 3.976447 3.268214 3.841443 2.353603 21 H 4.460549 4.972773 3.359129 4.210225 3.117782 22 C 2.778722 3.493008 3.841431 3.268200 2.353598 23 H 3.761861 4.361232 4.210171 3.359089 3.117798 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082107 0.000000 19 O 2.054587 2.082106 2.315671 0.000000 20 C 3.157697 2.944165 2.385622 1.443804 0.000000 21 H 3.666623 3.879885 3.127615 2.020155 1.106804 22 C 3.157701 2.944150 1.443802 2.385623 1.557486 23 H 3.666656 3.879883 2.020151 3.127647 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949229 1.1847527 1.0820173 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703535269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549716 A.U. after 4 cycles NFock= 3 Conv=0.45D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001277 -0.000001467 -0.000000263 2 1 0.000000167 0.000001473 0.000000013 3 6 -0.000010848 -0.000010247 -0.000002437 4 6 -0.000009424 0.000008602 -0.000001822 5 6 0.000001308 0.000001429 -0.000000359 6 1 0.000000149 -0.000001338 -0.000000017 7 6 0.000004035 -0.000000285 0.000000527 8 1 -0.000000153 0.000000138 -0.000000239 9 1 0.000000786 0.000000231 -0.000000247 10 6 0.000003877 0.000000571 0.000000421 11 1 -0.000000173 -0.000000090 -0.000000246 12 1 0.000000752 -0.000000209 -0.000000260 13 1 0.000011412 0.000009686 0.000006369 14 1 0.000009662 -0.000008244 0.000005461 15 6 -0.000015794 -0.000000160 0.000016554 16 1 -0.000000502 -0.000000003 0.000004395 17 1 -0.000004445 -0.000000036 0.000000919 18 8 0.000004156 -0.000002750 -0.000010456 19 8 0.000004330 0.000002623 -0.000011251 20 6 -0.000000127 -0.000000434 -0.000003564 21 1 -0.000000194 0.000000051 -0.000000023 22 6 -0.000000086 0.000000491 -0.000003460 23 1 -0.000000162 -0.000000031 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016554 RMS 0.000005067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000420774 Magnitude of analytic gradient = 0.0000420869 Magnitude of difference = 0.0000000364 Angle between gradients (degrees)= 0.0479 Pt 70 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 73 Maximum DWI gradient std dev = 0.904605170 at pt 587 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409171 -0.031256 3 6 0 -2.034286 -0.670976 -0.667414 4 6 0 -2.034301 0.671067 -0.667266 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409146 -0.030735 7 6 0 -0.737817 -0.772246 1.435522 8 1 0 0.173802 -1.167001 1.918929 9 1 0 -1.593211 -1.159502 2.015400 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173798 1.166563 1.919171 12 1 0 -1.593213 1.159031 2.015655 13 1 0 -2.808763 -1.308233 -1.062990 14 1 0 -2.808791 1.308394 -1.062700 15 6 0 2.267165 0.000011 0.391410 16 1 0 3.326226 0.000043 0.096218 17 1 0 2.076961 -0.000071 1.473913 18 8 0 1.655803 1.157884 -0.204461 19 8 0 1.655822 -1.157786 -0.204629 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230792 -1.831438 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408166 3.364011 1.342043 0.000000 5 C 2.604750 3.711638 2.408164 1.517752 0.000000 6 H 3.711638 4.818317 3.364010 2.202313 1.107133 7 C 1.550705 2.200360 2.472534 2.861073 2.535118 8 H 2.180670 2.525042 3.436693 3.865568 3.291460 9 H 2.183277 2.513252 2.762371 3.277535 3.287230 10 C 2.535115 3.504539 2.861075 2.472535 1.550705 11 H 3.291450 4.197578 3.865566 3.436695 2.180671 12 H 3.287235 4.181851 3.277549 2.762378 2.183276 13 H 2.249766 2.479719 1.078143 2.161948 3.446318 14 H 3.446318 4.330905 2.161947 1.078141 2.249765 15 C 3.371699 3.955111 4.480381 4.480371 3.371668 16 H 4.343276 4.815136 5.456050 5.456045 4.343258 17 H 3.506200 4.072251 4.683774 4.683753 3.506143 18 O 3.492086 4.357457 4.144370 3.750739 2.482502 19 O 2.482497 2.798154 3.750740 4.144363 3.492053 20 C 1.553766 2.200603 2.448823 2.843759 2.543826 21 H 2.217092 2.514450 2.809179 3.345980 3.365756 22 C 2.543827 3.513847 2.843745 2.448814 1.553766 23 H 3.365736 4.264366 3.345933 2.809144 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504540 0.000000 8 H 4.197587 1.104791 0.000000 9 H 4.181844 1.103595 1.769660 0.000000 10 C 2.200359 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196347 2.333564 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103596 13 H 4.330907 3.289173 4.219891 3.313031 3.854757 14 H 2.479720 3.854751 4.890148 4.128298 3.289173 15 C 3.955060 3.273602 2.842077 4.345609 3.273574 16 H 4.815104 4.348173 3.823878 5.406353 4.348153 17 H 4.072159 2.919024 2.276352 3.886855 2.918975 18 O 2.798142 3.484877 3.479972 4.566634 2.927200 19 O 4.357419 2.927157 2.589588 3.935066 3.484807 20 C 3.513846 2.531854 2.778713 3.493001 2.969048 21 H 4.264390 3.509824 3.761838 4.361227 4.015032 22 C 2.200603 2.969066 3.369848 3.976456 2.531862 23 H 2.514461 4.015038 4.460577 4.972763 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 4.890150 4.128318 0.000000 14 H 4.219894 3.313036 2.616627 0.000000 15 C 2.842021 4.345575 5.439837 5.439819 0.000000 16 H 3.823837 5.406327 6.379141 6.379130 1.099431 17 H 2.276251 3.886795 5.658397 5.658361 1.099086 18 O 2.589638 3.935101 5.172152 4.548826 1.438574 19 O 3.479874 4.566567 4.548839 5.172147 1.438575 20 C 3.369815 3.976445 3.268169 3.841394 2.353603 21 H 4.460548 4.972771 3.359095 4.210180 3.117782 22 C 2.778722 3.493006 3.841379 3.268157 2.353598 23 H 3.761860 4.361229 4.210124 3.359056 3.117798 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082106 2.315671 0.000000 20 C 3.157698 2.944164 2.385621 1.443804 0.000000 21 H 3.666625 3.879884 3.127615 2.020155 1.106803 22 C 3.157702 2.944148 1.443802 2.385623 1.557486 23 H 3.666658 3.879881 2.020150 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461945 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949239 1.1847533 1.0820181 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706545607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549947 A.U. after 5 cycles NFock= 4 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002426 0.000001511 0.000000238 2 1 0.000000160 -0.000001373 0.000000021 3 6 0.000010126 0.000009050 0.000008319 4 6 0.000010724 -0.000009842 0.000008506 5 6 0.000002359 -0.000001497 0.000000096 6 1 0.000000139 0.000001437 -0.000000008 7 6 0.000003844 0.000000466 -0.000000581 8 1 0.000000718 -0.000000236 0.000000194 9 1 -0.000000052 -0.000000138 0.000000328 10 6 0.000003689 -0.000000199 -0.000000703 11 1 0.000000724 0.000000291 0.000000202 12 1 -0.000000107 0.000000168 0.000000331 13 1 -0.000010396 -0.000008695 -0.000004788 14 1 -0.000011147 0.000009304 -0.000005199 15 6 -0.000015841 -0.000000162 0.000016569 16 1 -0.000000443 -0.000000003 0.000004361 17 1 -0.000004425 -0.000000036 0.000000883 18 8 0.000004044 -0.000002759 -0.000010420 19 8 0.000004214 0.000002635 -0.000011207 20 6 -0.000000237 -0.000000060 -0.000003129 21 1 -0.000000179 -0.000000167 -0.000000498 22 6 -0.000000196 0.000000123 -0.000003028 23 1 -0.000000145 0.000000182 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016569 RMS 0.000005249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000436199 Magnitude of analytic gradient = 0.0000436001 Magnitude of difference = 0.0000001558 Angle between gradients (degrees)= 0.2030 Pt 70 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.904752870 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409171 -0.031256 3 6 0 -2.034286 -0.670976 -0.667413 4 6 0 -2.034301 0.671067 -0.667265 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409146 -0.030735 7 6 0 -0.737817 -0.772246 1.435522 8 1 0 0.173803 -1.167001 1.918929 9 1 0 -1.593210 -1.159502 2.015400 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173799 1.166563 1.919170 12 1 0 -1.593212 1.159031 2.015656 13 1 0 -2.808764 -1.308233 -1.062987 14 1 0 -2.808793 1.308395 -1.062697 15 6 0 2.267167 0.000011 0.391408 16 1 0 3.326226 0.000043 0.096212 17 1 0 2.076966 -0.000071 1.473911 18 8 0 1.655802 1.157885 -0.204461 19 8 0 1.655822 -1.157786 -0.204629 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230792 -1.831438 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408166 3.364011 1.342043 0.000000 5 C 2.604750 3.711638 2.408164 1.517752 0.000000 6 H 3.711638 4.818317 3.364011 2.202313 1.107133 7 C 1.550705 2.200360 2.472533 2.861073 2.535118 8 H 2.180670 2.525042 3.436693 3.865568 3.291460 9 H 2.183277 2.513252 2.762371 3.277535 3.287230 10 C 2.535115 3.504539 2.861075 2.472535 1.550705 11 H 3.291450 4.197578 3.865566 3.436694 2.180671 12 H 3.287235 4.181851 3.277549 2.762378 2.183276 13 H 2.249766 2.479718 1.078142 2.161947 3.446317 14 H 3.446319 4.330906 2.161948 1.078142 2.249766 15 C 3.371701 3.955112 4.480382 4.480372 3.371669 16 H 4.343277 4.815136 5.456050 5.456045 4.343258 17 H 3.506204 4.072255 4.683778 4.683757 3.506147 18 O 3.492086 4.357457 4.144371 3.750739 2.482502 19 O 2.482496 2.798153 3.750740 4.144363 3.492052 20 C 1.553766 2.200603 2.448823 2.843759 2.543826 21 H 2.217092 2.514450 2.809180 3.345980 3.365756 22 C 2.543827 3.513847 2.843746 2.448814 1.553766 23 H 3.365736 4.264366 3.345933 2.809145 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504541 0.000000 8 H 4.197587 1.104791 0.000000 9 H 4.181844 1.103595 1.769660 0.000000 10 C 2.200359 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196347 2.333564 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103596 13 H 4.330906 3.289171 4.219890 3.313028 3.854756 14 H 2.479721 3.854751 4.890149 4.128297 3.289173 15 C 3.955061 3.273604 2.842079 4.345611 3.273576 16 H 4.815104 4.348175 3.823880 5.406356 4.348155 17 H 4.072162 2.919030 2.276356 3.886860 2.918980 18 O 2.798141 3.484876 3.479971 4.566633 2.927200 19 O 4.357419 2.927156 2.589587 3.935065 3.484806 20 C 3.513846 2.531854 2.778713 3.493001 2.969048 21 H 4.264390 3.509824 3.761838 4.361227 4.015032 22 C 2.200603 2.969066 3.369848 3.976456 2.531862 23 H 2.514461 4.015038 4.460576 4.972763 3.509831 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 4.890148 4.128316 0.000000 14 H 4.219894 3.313035 2.616627 0.000000 15 C 2.842023 4.345577 5.439838 5.439821 0.000000 16 H 3.823839 5.406329 6.379140 6.379131 1.099430 17 H 2.276255 3.886800 5.658400 5.658366 1.099086 18 O 2.589637 3.935100 5.172151 4.548828 1.438574 19 O 3.479873 4.566566 4.548839 5.172148 1.438575 20 C 3.369815 3.976445 3.268169 3.841395 2.353603 21 H 4.460547 4.972771 3.359096 4.210183 3.117781 22 C 2.778721 3.493006 3.841379 3.268159 2.353598 23 H 3.761860 4.361230 4.210125 3.359059 3.117797 16 17 18 19 20 16 H 0.000000 17 H 1.859759 0.000000 18 O 2.054584 2.082107 0.000000 19 O 2.054587 2.082106 2.315671 0.000000 20 C 3.157697 2.944166 2.385622 1.443804 0.000000 21 H 3.666622 3.879884 3.127615 2.020155 1.106803 22 C 3.157701 2.944150 1.443802 2.385623 1.557486 23 H 3.666655 3.879882 2.020151 3.127646 2.249324 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461945 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949243 1.1847532 1.0820178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706480735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549726 A.U. after 4 cycles NFock= 3 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002443 0.000001539 0.000000260 2 1 0.000000159 -0.000001400 0.000000022 3 6 0.000010408 0.000009364 0.000008542 4 6 0.000010373 -0.000009522 0.000008422 5 6 0.000002320 -0.000001476 0.000000086 6 1 0.000000139 0.000001406 -0.000000008 7 6 0.000003861 0.000000478 -0.000000591 8 1 0.000000733 -0.000000240 0.000000199 9 1 -0.000000066 -0.000000145 0.000000337 10 6 0.000003702 -0.000000180 -0.000000680 11 1 0.000000708 0.000000285 0.000000192 12 1 -0.000000088 0.000000160 0.000000317 13 1 -0.000010727 -0.000009005 -0.000005046 14 1 -0.000010738 0.000008986 -0.000005066 15 6 -0.000015865 -0.000000162 0.000016614 16 1 -0.000000378 -0.000000003 0.000004355 17 1 -0.000004445 -0.000000036 0.000000954 18 8 0.000004038 -0.000002732 -0.000010500 19 8 0.000004213 0.000002606 -0.000011296 20 6 -0.000000265 -0.000000065 -0.000003115 21 1 -0.000000174 -0.000000170 -0.000000496 22 6 -0.000000211 0.000000126 -0.000003020 23 1 -0.000000141 0.000000185 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016614 RMS 0.000005256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000436337 Magnitude of analytic gradient = 0.0000436572 Magnitude of difference = 0.0000000931 Angle between gradients (degrees)= 0.1183 Pt 70 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 73 Maximum DWI gradient std dev = 0.904591954 at pt 587 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409170 -0.031256 3 6 0 -2.034286 -0.670976 -0.667412 4 6 0 -2.034301 0.671067 -0.667264 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409147 -0.030735 7 6 0 -0.737816 -0.772246 1.435522 8 1 0 0.173804 -1.167001 1.918929 9 1 0 -1.593209 -1.159502 2.015400 10 6 0 -0.737821 0.771906 1.435686 11 1 0 0.173799 1.166564 1.919170 12 1 0 -1.593211 1.159031 2.015655 13 1 0 -2.808761 -1.308230 -1.062984 14 1 0 -2.808796 1.308397 -1.062698 15 6 0 2.267163 0.000011 0.391412 16 1 0 3.326225 0.000043 0.096226 17 1 0 2.076953 -0.000071 1.473914 18 8 0 1.655803 1.157884 -0.204463 19 8 0 1.655823 -1.157786 -0.204631 20 6 0 0.407242 -0.778658 -0.822594 21 1 0 0.460335 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822449 23 1 0 0.460258 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408165 3.364010 1.342043 0.000000 5 C 2.604750 3.711638 2.408164 1.517752 0.000000 6 H 3.711638 4.818317 3.364011 2.202313 1.107134 7 C 1.550705 2.200360 2.472533 2.861072 2.535118 8 H 2.180671 2.525042 3.436693 3.865568 3.291460 9 H 2.183277 2.513252 2.762370 3.277534 3.287230 10 C 2.535115 3.504539 2.861075 2.472535 1.550705 11 H 3.291450 4.197578 3.865566 3.436694 2.180671 12 H 3.287234 4.181851 3.277549 2.762377 2.183276 13 H 2.249762 2.479716 1.078138 2.161944 3.446313 14 H 3.446323 4.330910 2.161952 1.078147 2.249770 15 C 3.371697 3.955109 4.480379 4.480369 3.371666 16 H 4.343276 4.815135 5.456051 5.456045 4.343257 17 H 3.506193 4.072245 4.683767 4.683746 3.506137 18 O 3.492086 4.357456 4.144371 3.750739 2.482502 19 O 2.482497 2.798154 3.750741 4.144363 3.492053 20 C 1.553766 2.200603 2.448823 2.843758 2.543826 21 H 2.217092 2.514450 2.809180 3.345980 3.365757 22 C 2.543827 3.513847 2.843746 2.448814 1.553766 23 H 3.365736 4.264366 3.345934 2.809145 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504541 0.000000 8 H 4.197587 1.104791 0.000000 9 H 4.181844 1.103596 1.769660 0.000000 10 C 2.200360 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196347 2.333565 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103595 13 H 4.330903 3.289168 4.219887 3.313025 3.854752 14 H 2.479723 3.854755 4.890153 4.128301 3.289177 15 C 3.955058 3.273598 2.842073 4.345605 3.273570 16 H 4.815103 4.348169 3.823872 5.406349 4.348149 17 H 4.072154 2.919015 2.276344 3.886846 2.918966 18 O 2.798142 3.484877 3.479972 4.566634 2.927201 19 O 4.357420 2.927157 2.589589 3.935067 3.484807 20 C 3.513846 2.531854 2.778714 3.493001 2.969048 21 H 4.264390 3.509824 3.761838 4.361227 4.015033 22 C 2.200603 2.969066 3.369849 3.976456 2.531862 23 H 2.514461 4.015039 4.460577 4.972764 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 4.890145 4.128312 0.000000 14 H 4.219897 3.313038 2.616628 0.000000 15 C 2.842017 4.345571 5.439831 5.439823 0.000000 16 H 3.823832 5.406322 6.379138 6.379136 1.099431 17 H 2.276243 3.886786 5.658386 5.658359 1.099086 18 O 2.589639 3.935101 5.172148 4.548832 1.438574 19 O 3.479875 4.566567 4.548836 5.172153 1.438575 20 C 3.369815 3.976445 3.268166 3.841400 2.353602 21 H 4.460548 4.972771 3.359094 4.210186 3.117783 22 C 2.778722 3.493006 3.841375 3.268162 2.353598 23 H 3.761860 4.361229 4.210122 3.359062 3.117799 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082107 2.315670 0.000000 20 C 3.157700 2.944161 2.385621 1.443804 0.000000 21 H 3.666630 3.879882 3.127614 2.020155 1.106803 22 C 3.157704 2.944145 1.443802 2.385623 1.557486 23 H 3.666662 3.879880 2.020150 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949238 1.1847537 1.0820185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706730295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550360 A.U. after 5 cycles NFock= 4 Conv=0.36D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002585 0.000001615 0.000000337 2 1 0.000000160 -0.000001507 0.000000023 3 6 0.000011710 0.000010702 0.000009193 4 6 0.000008827 -0.000007965 0.000007616 5 6 0.000002180 -0.000001361 -0.000000015 6 1 0.000000137 0.000001276 -0.000000008 7 6 0.000003841 0.000000433 -0.000000559 8 1 0.000000687 -0.000000221 0.000000175 9 1 -0.000000029 -0.000000127 0.000000311 10 6 0.000003678 -0.000000250 -0.000000757 11 1 0.000000799 0.000000320 0.000000240 12 1 -0.000000174 0.000000197 0.000000375 13 1 -0.000012299 -0.000010324 -0.000005840 14 1 -0.000008926 0.000007455 -0.000004130 15 6 -0.000015779 -0.000000168 0.000016506 16 1 -0.000000518 -0.000000003 0.000004366 17 1 -0.000004409 -0.000000036 0.000000807 18 8 0.000004053 -0.000002787 -0.000010368 19 8 0.000004231 0.000002670 -0.000011147 20 6 -0.000000249 -0.000000061 -0.000003115 21 1 -0.000000180 -0.000000167 -0.000000505 22 6 -0.000000178 0.000000133 -0.000003029 23 1 -0.000000148 0.000000176 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016506 RMS 0.000005237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000435342 Magnitude of analytic gradient = 0.0000435001 Magnitude of difference = 0.0000001895 Angle between gradients (degrees)= 0.2454 Pt 70 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.904990467 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409170 -0.031256 3 6 0 -2.034286 -0.670976 -0.667412 4 6 0 -2.034301 0.671067 -0.667264 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409146 -0.030735 7 6 0 -0.737816 -0.772246 1.435522 8 1 0 0.173804 -1.167001 1.918929 9 1 0 -1.593209 -1.159501 2.015400 10 6 0 -0.737821 0.771906 1.435686 11 1 0 0.173799 1.166564 1.919170 12 1 0 -1.593211 1.159031 2.015656 13 1 0 -2.808763 -1.308232 -1.062984 14 1 0 -2.808794 1.308396 -1.062697 15 6 0 2.267163 0.000011 0.391412 16 1 0 3.326225 0.000043 0.096227 17 1 0 2.076952 -0.000071 1.473914 18 8 0 1.655803 1.157884 -0.204463 19 8 0 1.655823 -1.157786 -0.204631 20 6 0 0.407242 -0.778659 -0.822594 21 1 0 0.460335 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822449 23 1 0 0.460258 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408165 3.364011 1.342043 0.000000 5 C 2.604750 3.711638 2.408164 1.517752 0.000000 6 H 3.711638 4.818317 3.364011 2.202313 1.107133 7 C 1.550705 2.200360 2.472533 2.861072 2.535118 8 H 2.180671 2.525042 3.436693 3.865568 3.291461 9 H 2.183277 2.513252 2.762370 3.277534 3.287230 10 C 2.535115 3.504539 2.861075 2.472535 1.550705 11 H 3.291450 4.197578 3.865566 3.436694 2.180671 12 H 3.287234 4.181851 3.277548 2.762377 2.183276 13 H 2.249764 2.479717 1.078140 2.161946 3.446316 14 H 3.446320 4.330908 2.161949 1.078144 2.249767 15 C 3.371697 3.955108 4.480379 4.480368 3.371665 16 H 4.343275 4.815135 5.456051 5.456045 4.343257 17 H 3.506192 4.072245 4.683766 4.683745 3.506136 18 O 3.492086 4.357456 4.144371 3.750739 2.482502 19 O 2.482497 2.798154 3.750740 4.144363 3.492052 20 C 1.553766 2.200603 2.448823 2.843759 2.543826 21 H 2.217092 2.514450 2.809180 3.345981 3.365757 22 C 2.543827 3.513847 2.843746 2.448814 1.553766 23 H 3.365736 4.264366 3.345934 2.809145 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504541 0.000000 8 H 4.197587 1.104791 0.000000 9 H 4.181844 1.103595 1.769660 0.000000 10 C 2.200360 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196347 2.333565 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103595 13 H 4.330905 3.289169 4.219888 3.313026 3.854754 14 H 2.479722 3.854753 4.890150 4.128298 3.289174 15 C 3.955058 3.273598 2.842072 4.345604 3.273569 16 H 4.815103 4.348168 3.823871 5.406348 4.348148 17 H 4.072153 2.919014 2.276343 3.886845 2.918964 18 O 2.798142 3.484876 3.479972 4.566634 2.927201 19 O 4.357419 2.927157 2.589589 3.935066 3.484807 20 C 3.513846 2.531854 2.778714 3.493001 2.969048 21 H 4.264390 3.509824 3.761838 4.361227 4.015033 22 C 2.200603 2.969067 3.369849 3.976456 2.531862 23 H 2.514461 4.015039 4.460577 4.972763 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769658 0.000000 13 H 4.890146 4.128314 0.000000 14 H 4.219895 3.313036 2.616627 0.000000 15 C 2.842017 4.345570 5.439833 5.439820 0.000000 16 H 3.823830 5.406321 6.379140 6.379134 1.099430 17 H 2.276242 3.886784 5.658387 5.658356 1.099086 18 O 2.589639 3.935101 5.172150 4.548830 1.438574 19 O 3.479874 4.566567 4.548838 5.172150 1.438575 20 C 3.369815 3.976445 3.268168 3.841397 2.353602 21 H 4.460548 4.972770 3.359095 4.210184 3.117783 22 C 2.778722 3.493006 3.841378 3.268160 2.353598 23 H 3.761860 4.361229 4.210124 3.359060 3.117799 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082106 2.315670 0.000000 20 C 3.157700 2.944160 2.385621 1.443804 0.000000 21 H 3.666630 3.879882 3.127614 2.020155 1.106803 22 C 3.157704 2.944145 1.443802 2.385623 1.557486 23 H 3.666662 3.879879 2.020150 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949239 1.1847538 1.0820186 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706834422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550412 A.U. after 3 cycles NFock= 2 Conv=0.92D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002491 0.000001583 0.000000300 2 1 0.000000158 -0.000001454 0.000000023 3 6 0.000010968 0.000009937 0.000008810 4 6 0.000009786 -0.000008928 0.000008104 5 6 0.000002258 -0.000001447 0.000000035 6 1 0.000000138 0.000001376 -0.000000009 7 6 0.000003841 0.000000457 -0.000000597 8 1 0.000000727 -0.000000236 0.000000197 9 1 -0.000000067 -0.000000145 0.000000337 10 6 0.000003679 -0.000000281 -0.000000810 11 1 0.000000840 0.000000340 0.000000263 12 1 -0.000000225 0.000000219 0.000000406 13 1 -0.000011394 -0.000009570 -0.000005399 14 1 -0.000010045 0.000008398 -0.000004708 15 6 -0.000015766 -0.000000165 0.000016501 16 1 -0.000000422 -0.000000003 0.000004335 17 1 -0.000004408 -0.000000036 0.000000897 18 8 0.000004018 -0.000002735 -0.000010403 19 8 0.000004197 0.000002613 -0.000011193 20 6 -0.000000261 -0.000000060 -0.000003099 21 1 -0.000000175 -0.000000169 -0.000000502 22 6 -0.000000195 0.000000123 -0.000003009 23 1 -0.000000144 0.000000183 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016501 RMS 0.000005240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000435377 Magnitude of analytic gradient = 0.0000435265 Magnitude of difference = 0.0000000272 Angle between gradients (degrees)= 0.0325 Pt 70 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.905031965 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409176 -0.031256 3 6 0 -2.034283 -0.670973 -0.667411 4 6 0 -2.034298 0.671064 -0.667263 5 6 0 -0.815572 1.302361 -0.019394 6 1 0 -0.840947 2.409151 -0.030735 7 6 0 -0.737817 -0.772246 1.435522 8 1 0 0.173805 -1.167001 1.918930 9 1 0 -1.593211 -1.159502 2.015401 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173800 1.166564 1.919171 12 1 0 -1.593214 1.159032 2.015657 13 1 0 -2.808801 -1.308264 -1.063006 14 1 0 -2.808832 1.308428 -1.062718 15 6 0 2.267167 0.000011 0.391408 16 1 0 3.326226 0.000043 0.096212 17 1 0 2.076966 -0.000071 1.473911 18 8 0 1.655802 1.157885 -0.204461 19 8 0 1.655822 -1.157786 -0.204629 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711642 2.408159 1.517750 0.000000 6 H 3.711643 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472531 2.861068 2.535118 8 H 2.180672 2.525045 3.436692 3.865565 3.291461 9 H 2.183278 2.513256 2.762370 3.277533 3.287231 10 C 2.535115 3.504543 2.861071 2.472532 1.550705 11 H 3.291451 4.197583 3.865564 3.436693 2.180672 12 H 3.287236 4.181856 3.277547 2.762377 2.183278 13 H 2.249808 2.479744 1.078199 2.161992 3.446368 14 H 3.446373 4.330962 2.161995 1.078202 2.249811 15 C 3.371700 3.955115 4.480378 4.480368 3.371669 16 H 4.343276 4.815139 5.456047 5.456041 4.343258 17 H 3.506203 4.072257 4.683774 4.683753 3.506147 18 O 3.492085 4.357461 4.144366 3.750736 2.482502 19 O 2.482496 2.798156 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843755 2.543825 21 H 2.217093 2.514453 2.809178 3.345977 3.365757 22 C 2.543826 3.513851 2.843742 2.448811 1.553766 23 H 3.365737 4.264371 3.345931 2.809144 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197592 1.104793 0.000000 9 H 4.181850 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333565 2.922700 1.104793 12 H 2.513250 2.190455 2.922694 2.318534 1.103598 13 H 4.330959 3.289214 4.219932 3.313062 3.854805 14 H 2.479748 3.854803 4.890204 4.128345 3.289219 15 C 3.955064 3.273604 2.842078 4.345612 3.273575 16 H 4.815107 4.348175 3.823880 5.406357 4.348155 17 H 4.072165 2.919029 2.276355 3.886862 2.918979 18 O 2.798144 3.484876 3.479971 4.566635 2.927200 19 O 4.357424 2.927156 2.589587 3.935067 3.484806 20 C 3.513851 2.531854 2.778714 3.493003 2.969048 21 H 4.264395 3.509824 3.761839 4.361229 4.015033 22 C 2.200607 2.969066 3.369849 3.976457 2.531862 23 H 2.514464 4.015039 4.460578 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890201 4.128361 0.000000 14 H 4.219939 3.313071 2.616692 0.000000 15 C 2.842022 4.345578 5.439885 5.439871 0.000000 16 H 3.823839 5.406331 6.379186 6.379180 1.099431 17 H 2.276255 3.886802 5.658448 5.658417 1.099086 18 O 2.589637 3.935102 5.172202 4.548871 1.438574 19 O 3.479874 4.566568 4.548880 5.172201 1.438575 20 C 3.369816 3.976447 3.268212 3.841448 2.353603 21 H 4.460549 4.972773 3.359129 4.210230 3.117782 22 C 2.778722 3.493008 3.841428 3.268204 2.353598 23 H 3.761861 4.361232 4.210170 3.359093 3.117798 16 17 18 19 20 16 H 0.000000 17 H 1.859759 0.000000 18 O 2.054584 2.082107 0.000000 19 O 2.054587 2.082106 2.315671 0.000000 20 C 3.157697 2.944165 2.385622 1.443804 0.000000 21 H 3.666623 3.879885 3.127616 2.020156 1.106804 22 C 3.157701 2.944150 1.443802 2.385623 1.557486 23 H 3.666656 3.879883 2.020151 3.127647 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949231 1.1847528 1.0820173 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703598254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549734 A.U. after 5 cycles NFock= 4 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001397 -0.000001381 -0.000000198 2 1 0.000000168 0.000001364 0.000000013 3 6 -0.000009666 -0.000009003 -0.000001748 4 6 -0.000010730 0.000009898 -0.000002415 5 6 0.000001170 0.000001510 -0.000000433 6 1 0.000000146 -0.000001445 -0.000000017 7 6 0.000004042 -0.000000286 0.000000517 8 1 -0.000000152 0.000000137 -0.000000239 9 1 0.000000777 0.000000227 -0.000000243 10 6 0.000003883 0.000000545 0.000000394 11 1 -0.000000130 -0.000000077 -0.000000225 12 1 0.000000717 -0.000000193 -0.000000234 13 1 0.000009987 0.000008466 0.000005571 14 1 0.000011208 -0.000009520 0.000006174 15 6 -0.000015783 -0.000000164 0.000016546 16 1 -0.000000420 -0.000000004 0.000004377 17 1 -0.000004458 -0.000000036 0.000001000 18 8 0.000004133 -0.000002701 -0.000010509 19 8 0.000004304 0.000002582 -0.000011290 20 6 -0.000000149 -0.000000427 -0.000003551 21 1 -0.000000190 0.000000045 -0.000000027 22 6 -0.000000095 0.000000495 -0.000003454 23 1 -0.000000158 -0.000000033 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016546 RMS 0.000005071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000420508 Magnitude of analytic gradient = 0.0000421232 Magnitude of difference = 0.0000002321 Angle between gradients (degrees)= 0.3002 Pt 70 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 73 Maximum DWI gradient std dev = 0.904603390 at pt 587 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409171 -0.031256 3 6 0 -2.034286 -0.670976 -0.667413 4 6 0 -2.034301 0.671067 -0.667265 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409146 -0.030735 7 6 0 -0.737817 -0.772246 1.435522 8 1 0 0.173803 -1.167001 1.918929 9 1 0 -1.593210 -1.159501 2.015400 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173799 1.166564 1.919171 12 1 0 -1.593212 1.159031 2.015655 13 1 0 -2.808761 -1.308232 -1.062988 14 1 0 -2.808792 1.308396 -1.062700 15 6 0 2.267163 0.000011 0.391412 16 1 0 3.326225 0.000043 0.096226 17 1 0 2.076953 -0.000071 1.473914 18 8 0 1.655803 1.157884 -0.204462 19 8 0 1.655823 -1.157786 -0.204630 20 6 0 0.407242 -0.778659 -0.822594 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408165 3.364011 1.342043 0.000000 5 C 2.604750 3.711638 2.408164 1.517752 0.000000 6 H 3.711638 4.818317 3.364011 2.202313 1.107133 7 C 1.550705 2.200360 2.472534 2.861073 2.535118 8 H 2.180671 2.525042 3.436694 3.865568 3.291461 9 H 2.183277 2.513252 2.762371 3.277535 3.287230 10 C 2.535115 3.504539 2.861075 2.472535 1.550705 11 H 3.291450 4.197578 3.865566 3.436694 2.180671 12 H 3.287235 4.181851 3.277549 2.762378 2.183276 13 H 2.249764 2.479718 1.078141 2.161946 3.446316 14 H 3.446320 4.330907 2.161949 1.078144 2.249767 15 C 3.371697 3.955109 4.480379 4.480369 3.371666 16 H 4.343276 4.815135 5.456051 5.456045 4.343257 17 H 3.506194 4.072246 4.683768 4.683746 3.506137 18 O 3.492086 4.357457 4.144371 3.750739 2.482502 19 O 2.482497 2.798154 3.750740 4.144363 3.492053 20 C 1.553766 2.200603 2.448823 2.843758 2.543826 21 H 2.217092 2.514450 2.809179 3.345980 3.365757 22 C 2.543827 3.513847 2.843745 2.448814 1.553766 23 H 3.365736 4.264366 3.345933 2.809144 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504541 0.000000 8 H 4.197587 1.104791 0.000000 9 H 4.181844 1.103596 1.769660 0.000000 10 C 2.200359 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196348 2.333565 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103596 13 H 4.330905 3.289171 4.219889 3.313029 3.854755 14 H 2.479722 3.854753 4.890151 4.128299 3.289175 15 C 3.955058 3.273599 2.842074 4.345605 3.273570 16 H 4.815103 4.348170 3.823873 5.406350 4.348149 17 H 4.072154 2.919017 2.276345 3.886847 2.918966 18 O 2.798142 3.484877 3.479972 4.566635 2.927201 19 O 4.357419 2.927157 2.589589 3.935067 3.484807 20 C 3.513846 2.531854 2.778714 3.493001 2.969048 21 H 4.264390 3.509824 3.761839 4.361227 4.015032 22 C 2.200603 2.969067 3.369849 3.976456 2.531862 23 H 2.514461 4.015039 4.460577 4.972763 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 4.890148 4.128316 0.000000 14 H 4.219895 3.313038 2.616627 0.000000 15 C 2.842018 4.345571 5.439834 5.439819 0.000000 16 H 3.823832 5.406323 6.379140 6.379133 1.099431 17 H 2.276244 3.886787 5.658389 5.658357 1.099086 18 O 2.589639 3.935102 5.172150 4.548828 1.438574 19 O 3.479874 4.566567 4.548838 5.172149 1.438575 20 C 3.369815 3.976445 3.268167 3.841396 2.353602 21 H 4.460548 4.972771 3.359094 4.210182 3.117783 22 C 2.778722 3.493006 3.841377 3.268159 2.353598 23 H 3.761860 4.361230 4.210122 3.359058 3.117799 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082106 2.315670 0.000000 20 C 3.157700 2.944161 2.385621 1.443804 0.000000 21 H 3.666629 3.879882 3.127614 2.020155 1.106803 22 C 3.157704 2.944145 1.443802 2.385623 1.557486 23 H 3.666662 3.879880 2.020150 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949236 1.1847536 1.0820185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706699704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550311 A.U. after 5 cycles NFock= 4 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002497 0.000001558 0.000000288 2 1 0.000000159 -0.000001434 0.000000023 3 6 0.000010894 0.000009825 0.000008693 4 6 0.000009957 -0.000009067 0.000008115 5 6 0.000002290 -0.000001432 0.000000063 6 1 0.000000139 0.000001360 -0.000000009 7 6 0.000003833 0.000000458 -0.000000557 8 1 0.000000694 -0.000000224 0.000000178 9 1 -0.000000027 -0.000000128 0.000000314 10 6 0.000003670 -0.000000156 -0.000000637 11 1 0.000000665 0.000000270 0.000000173 12 1 -0.000000046 0.000000140 0.000000288 13 1 -0.000011304 -0.000009462 -0.000005260 14 1 -0.000010250 0.000008543 -0.000004729 15 6 -0.000015792 -0.000000163 0.000016511 16 1 -0.000000505 -0.000000003 0.000004362 17 1 -0.000004406 -0.000000036 0.000000820 18 8 0.000004048 -0.000002788 -0.000010349 19 8 0.000004224 0.000002661 -0.000011149 20 6 -0.000000236 -0.000000062 -0.000003121 21 1 -0.000000181 -0.000000166 -0.000000502 22 6 -0.000000176 0.000000126 -0.000003031 23 1 -0.000000148 0.000000179 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016511 RMS 0.000005241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000435731 Magnitude of analytic gradient = 0.0000435356 Magnitude of difference = 0.0000002339 Angle between gradients (degrees)= 0.3037 Pt 70 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.904977914 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815547 -1.302388 -0.019673 2 1 0 -0.840904 -2.409171 -0.031256 3 6 0 -2.034286 -0.670975 -0.667412 4 6 0 -2.034302 0.671067 -0.667264 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409146 -0.030735 7 6 0 -0.737816 -0.772246 1.435522 8 1 0 0.173804 -1.167001 1.918928 9 1 0 -1.593208 -1.159502 2.015400 10 6 0 -0.737821 0.771906 1.435686 11 1 0 0.173800 1.166564 1.919170 12 1 0 -1.593211 1.159031 2.015656 13 1 0 -2.808767 -1.308235 -1.062986 14 1 0 -2.808791 1.308393 -1.062694 15 6 0 2.267162 0.000011 0.391413 16 1 0 3.326225 0.000043 0.096228 17 1 0 2.076950 -0.000071 1.473914 18 8 0 1.655803 1.157884 -0.204463 19 8 0 1.655823 -1.157786 -0.204632 20 6 0 0.407242 -0.778658 -0.822594 21 1 0 0.460335 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822449 23 1 0 0.460258 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408166 3.364011 1.342043 0.000000 5 C 2.604750 3.711638 2.408164 1.517752 0.000000 6 H 3.711638 4.818317 3.364010 2.202313 1.107133 7 C 1.550705 2.200360 2.472533 2.861073 2.535118 8 H 2.180670 2.525042 3.436693 3.865568 3.291460 9 H 2.183277 2.513252 2.762370 3.277535 3.287230 10 C 2.535115 3.504539 2.861075 2.472535 1.550705 11 H 3.291451 4.197578 3.865566 3.436694 2.180672 12 H 3.287234 4.181851 3.277548 2.762377 2.183276 13 H 2.249768 2.479720 1.078146 2.161950 3.446321 14 H 3.446316 4.330903 2.161945 1.078139 2.249763 15 C 3.371696 3.955108 4.480378 4.480368 3.371665 16 H 4.343275 4.815135 5.456050 5.456046 4.343257 17 H 3.506191 4.072244 4.683765 4.683744 3.506135 18 O 3.492085 4.357456 4.144370 3.750740 2.482502 19 O 2.482497 2.798154 3.750740 4.144364 3.492052 20 C 1.553766 2.200603 2.448823 2.843759 2.543826 21 H 2.217092 2.514450 2.809180 3.345981 3.365757 22 C 2.543827 3.513847 2.843746 2.448815 1.553766 23 H 3.365736 4.264366 3.345934 2.809145 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504540 0.000000 8 H 4.197587 1.104791 0.000000 9 H 4.181844 1.103595 1.769660 0.000000 10 C 2.200359 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196348 2.333565 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103596 13 H 4.330909 3.289173 4.219892 3.313030 3.854759 14 H 2.479719 3.854748 4.890145 4.128294 3.289170 15 C 3.955057 3.273597 2.842071 4.345603 3.273568 16 H 4.815103 4.348167 3.823870 5.406347 4.348147 17 H 4.072152 2.919012 2.276341 3.886843 2.918963 18 O 2.798142 3.484876 3.479971 4.566634 2.927200 19 O 4.357419 2.927157 2.589589 3.935066 3.484807 20 C 3.513846 2.531854 2.778714 3.493001 2.969048 21 H 4.264390 3.509824 3.761838 4.361227 4.015033 22 C 2.200603 2.969066 3.369849 3.976456 2.531862 23 H 2.514461 4.015039 4.460577 4.972763 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 4.890152 4.128318 0.000000 14 H 4.219891 3.313032 2.616628 0.000000 15 C 2.842016 4.345569 5.439838 5.439815 0.000000 16 H 3.823830 5.406321 6.379144 6.379130 1.099430 17 H 2.276241 3.886783 5.658390 5.658350 1.099086 18 O 2.589639 3.935101 5.172155 4.548826 1.438574 19 O 3.479875 4.566567 4.548842 5.172145 1.438575 20 C 3.369816 3.976445 3.268172 3.841393 2.353602 21 H 4.460549 4.972771 3.359099 4.210180 3.117783 22 C 2.778722 3.493006 3.841383 3.268156 2.353598 23 H 3.761860 4.361230 4.210129 3.359057 3.117799 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082106 2.315670 0.000000 20 C 3.157700 2.944160 2.385621 1.443804 0.000000 21 H 3.666631 3.879882 3.127614 2.020155 1.106803 22 C 3.157704 2.944144 1.443802 2.385623 1.557486 23 H 3.666663 3.879879 2.020150 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949238 1.1847538 1.0820187 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706861145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550485 A.U. after 4 cycles NFock= 3 Conv=0.85D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002317 0.000001459 0.000000198 2 1 0.000000158 -0.000001303 0.000000020 3 6 0.000009252 0.000008194 0.000007943 4 6 0.000011400 -0.000010577 0.000008919 5 6 0.000002414 -0.000001544 0.000000150 6 1 0.000000139 0.000001496 -0.000000007 7 6 0.000003835 0.000000503 -0.000000627 8 1 0.000000776 -0.000000258 0.000000225 9 1 -0.000000109 -0.000000162 0.000000363 10 6 0.000003682 -0.000000183 -0.000000697 11 1 0.000000715 0.000000287 0.000000195 12 1 -0.000000103 0.000000167 0.000000327 13 1 -0.000009358 -0.000007853 -0.000004356 14 1 -0.000011966 0.000010023 -0.000005703 15 6 -0.000015761 -0.000000163 0.000016498 16 1 -0.000000432 -0.000000004 0.000004341 17 1 -0.000004411 -0.000000037 0.000000889 18 8 0.000004030 -0.000002739 -0.000010407 19 8 0.000004202 0.000002619 -0.000011188 20 6 -0.000000246 -0.000000066 -0.000003110 21 1 -0.000000175 -0.000000165 -0.000000489 22 6 -0.000000216 0.000000121 -0.000002998 23 1 -0.000000142 0.000000185 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016498 RMS 0.000005238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000435115 Magnitude of analytic gradient = 0.0000435140 Magnitude of difference = 0.0000000415 Angle between gradients (degrees)= 0.0545 Pt 70 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.905060941 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840905 -2.409176 -0.031256 3 6 0 -2.034283 -0.670973 -0.667412 4 6 0 -2.034298 0.671064 -0.667264 5 6 0 -0.815572 1.302361 -0.019394 6 1 0 -0.840947 2.409151 -0.030735 7 6 0 -0.737817 -0.772246 1.435521 8 1 0 0.173804 -1.167001 1.918930 9 1 0 -1.593212 -1.159502 2.015401 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173800 1.166564 1.919171 12 1 0 -1.593214 1.159032 2.015657 13 1 0 -2.808802 -1.308265 -1.063008 14 1 0 -2.808831 1.308427 -1.062718 15 6 0 2.267168 0.000011 0.391407 16 1 0 3.326227 0.000043 0.096210 17 1 0 2.076969 -0.000071 1.473910 18 8 0 1.655802 1.157885 -0.204460 19 8 0 1.655822 -1.157787 -0.204628 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711643 2.408159 1.517750 0.000000 6 H 3.711643 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472530 2.861069 2.535118 8 H 2.180671 2.525045 3.436692 3.865565 3.291461 9 H 2.183278 2.513256 2.762370 3.277533 3.287231 10 C 2.535115 3.504543 2.861071 2.472532 1.550705 11 H 3.291451 4.197583 3.865563 3.436693 2.180672 12 H 3.287236 4.181857 3.277547 2.762377 2.183278 13 H 2.249809 2.479745 1.078201 2.161993 3.446370 14 H 3.446371 4.330960 2.161993 1.078200 2.249809 15 C 3.371701 3.955116 4.480379 4.480369 3.371670 16 H 4.343277 4.815139 5.456046 5.456041 4.343258 17 H 3.506206 4.072260 4.683776 4.683756 3.506149 18 O 3.492085 4.357461 4.144366 3.750736 2.482501 19 O 2.482496 2.798156 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843755 2.543825 21 H 2.217093 2.514453 2.809178 3.345977 3.365757 22 C 2.543826 3.513851 2.843741 2.448811 1.553766 23 H 3.365736 4.264371 3.345930 2.809144 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197592 1.104793 0.000000 9 H 4.181849 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333565 2.922700 1.104793 12 H 2.513250 2.190456 2.922694 2.318534 1.103598 13 H 4.330961 3.289216 4.219934 3.313063 3.854807 14 H 2.479747 3.854802 4.890202 4.128343 3.289217 15 C 3.955065 3.273605 2.842080 4.345614 3.273577 16 H 4.815107 4.348177 3.823882 5.406359 4.348156 17 H 4.072167 2.919033 2.276358 3.886865 2.918983 18 O 2.798143 3.484876 3.479971 4.566635 2.927199 19 O 4.357424 2.927156 2.589587 3.935067 3.484806 20 C 3.513850 2.531854 2.778714 3.493002 2.969048 21 H 4.264395 3.509824 3.761839 4.361229 4.015033 22 C 2.200607 2.969066 3.369849 3.976457 2.531862 23 H 2.514464 4.015039 4.460578 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890203 4.128363 0.000000 14 H 4.219937 3.313070 2.616692 0.000000 15 C 2.842024 4.345580 5.439887 5.439870 0.000000 16 H 3.823840 5.406332 6.379187 6.379178 1.099430 17 H 2.276257 3.886805 5.658452 5.658417 1.099086 18 O 2.589636 3.935102 5.172203 4.548870 1.438574 19 O 3.479873 4.566568 4.548881 5.172200 1.438575 20 C 3.369815 3.976447 3.268213 3.841446 2.353603 21 H 4.460549 4.972773 3.359130 4.210228 3.117782 22 C 2.778722 3.493008 3.841430 3.268203 2.353598 23 H 3.761861 4.361232 4.210171 3.359092 3.117797 16 17 18 19 20 16 H 0.000000 17 H 1.859759 0.000000 18 O 2.054584 2.082107 0.000000 19 O 2.054587 2.082105 2.315671 0.000000 20 C 3.157696 2.944166 2.385622 1.443804 0.000000 21 H 3.666622 3.879886 3.127616 2.020156 1.106804 22 C 3.157700 2.944151 1.443802 2.385623 1.557486 23 H 3.666654 3.879883 2.020151 3.127647 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949232 1.1847526 1.0820171 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703524542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549590 A.U. after 5 cycles NFock= 4 Conv=0.91D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001342 -0.000001423 -0.000000238 2 1 0.000000168 0.000001417 0.000000014 3 6 -0.000010277 -0.000009621 -0.000002061 4 6 -0.000010139 0.000009301 -0.000002108 5 6 0.000001233 0.000001473 -0.000000400 6 1 0.000000147 -0.000001399 -0.000000018 7 6 0.000004047 -0.000000265 0.000000502 8 1 -0.000000130 0.000000130 -0.000000231 9 1 0.000000762 0.000000218 -0.000000229 10 6 0.000003887 0.000000572 0.000000424 11 1 -0.000000169 -0.000000089 -0.000000242 12 1 0.000000749 -0.000000209 -0.000000259 13 1 0.000010706 0.000009074 0.000005950 14 1 0.000010508 -0.000008931 0.000005814 15 6 -0.000015810 -0.000000159 0.000016577 16 1 -0.000000390 -0.000000003 0.000004373 17 1 -0.000004464 -0.000000035 0.000001031 18 8 0.000004124 -0.000002692 -0.000010522 19 8 0.000004302 0.000002564 -0.000011336 20 6 -0.000000149 -0.000000429 -0.000003550 21 1 -0.000000191 0.000000045 -0.000000023 22 6 -0.000000099 0.000000493 -0.000003458 23 1 -0.000000157 -0.000000031 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016577 RMS 0.000005074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000420828 Magnitude of analytic gradient = 0.0000421520 Magnitude of difference = 0.0000002756 Angle between gradients (degrees)= 0.3629 Pt 70 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 73 Maximum DWI gradient std dev = 0.904514265 at pt 587 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409176 -0.031256 3 6 0 -2.034283 -0.670973 -0.667412 4 6 0 -2.034298 0.671064 -0.667264 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409151 -0.030735 7 6 0 -0.737817 -0.772246 1.435522 8 1 0 0.173804 -1.167001 1.918930 9 1 0 -1.593211 -1.159502 2.015401 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173799 1.166565 1.919172 12 1 0 -1.593214 1.159032 2.015656 13 1 0 -2.808799 -1.308264 -1.063008 14 1 0 -2.808831 1.308428 -1.062720 15 6 0 2.267164 0.000011 0.391412 16 1 0 3.326226 0.000043 0.096224 17 1 0 2.076955 -0.000071 1.473914 18 8 0 1.655803 1.157884 -0.204462 19 8 0 1.655823 -1.157786 -0.204630 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711642 2.408159 1.517750 0.000000 6 H 3.711643 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472531 2.861069 2.535118 8 H 2.180672 2.525045 3.436692 3.865565 3.291461 9 H 2.183278 2.513255 2.762370 3.277533 3.287231 10 C 2.535115 3.504543 2.861071 2.472532 1.550705 11 H 3.291451 4.197583 3.865564 3.436693 2.180673 12 H 3.287236 4.181856 3.277546 2.762377 2.183278 13 H 2.249807 2.479744 1.078199 2.161991 3.446368 14 H 3.446373 4.330962 2.161995 1.078202 2.249811 15 C 3.371697 3.955112 4.480376 4.480365 3.371666 16 H 4.343276 4.815138 5.456047 5.456042 4.343258 17 H 3.506195 4.072250 4.683765 4.683744 3.506139 18 O 3.492085 4.357460 4.144366 3.750736 2.482502 19 O 2.482497 2.798156 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843754 2.543825 21 H 2.217093 2.514453 2.809178 3.345977 3.365757 22 C 2.543826 3.513851 2.843741 2.448811 1.553766 23 H 3.365737 4.264371 3.345931 2.809143 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197593 1.104793 0.000000 9 H 4.181849 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333566 2.922700 1.104793 12 H 2.513250 2.190455 2.922694 2.318534 1.103598 13 H 4.330959 3.289215 4.219933 3.313063 3.854805 14 H 2.479748 3.854804 4.890205 4.128346 3.289220 15 C 3.955062 3.273600 2.842074 4.345608 3.273571 16 H 4.815107 4.348171 3.823874 5.406352 4.348151 17 H 4.072159 2.919018 2.276345 3.886850 2.918969 18 O 2.798144 3.484876 3.479972 4.566636 2.927201 19 O 4.357424 2.927157 2.589589 3.935069 3.484808 20 C 3.513851 2.531854 2.778714 3.493003 2.969048 21 H 4.264395 3.509825 3.761840 4.361229 4.015033 22 C 2.200607 2.969066 3.369849 3.976457 2.531862 23 H 2.514464 4.015039 4.460579 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890201 4.128361 0.000000 14 H 4.219939 3.313072 2.616692 0.000000 15 C 2.842019 4.345574 5.439882 5.439869 0.000000 16 H 3.823833 5.406326 6.379186 6.379180 1.099431 17 H 2.276245 3.886791 5.658439 5.658408 1.099086 18 O 2.589638 3.935103 5.172201 4.548871 1.438574 19 O 3.479875 4.566570 4.548879 5.172201 1.438575 20 C 3.369816 3.976447 3.268211 3.841447 2.353602 21 H 4.460550 4.972773 3.359127 4.210228 3.117783 22 C 2.778723 3.493008 3.841427 3.268203 2.353598 23 H 3.761862 4.361232 4.210168 3.359092 3.117799 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082106 2.315670 0.000000 20 C 3.157700 2.944161 2.385621 1.443804 0.000000 21 H 3.666629 3.879883 3.127615 2.020155 1.106804 22 C 3.157704 2.944146 1.443802 2.385623 1.557486 23 H 3.666661 3.879881 2.020151 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249325 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949226 1.1847530 1.0820178 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703753280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550227 A.U. after 5 cycles NFock= 4 Conv=0.36D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001413 -0.000001373 -0.000000190 2 1 0.000000168 0.000001350 0.000000013 3 6 -0.000009524 -0.000008898 -0.000001785 4 6 -0.000010786 0.000009985 -0.000002516 5 6 0.000001165 0.000001525 -0.000000425 6 1 0.000000147 -0.000001454 -0.000000017 7 6 0.000004022 -0.000000250 0.000000472 8 1 -0.000000109 0.000000119 -0.000000216 9 1 0.000000732 0.000000208 -0.000000215 10 6 0.000003861 0.000000569 0.000000411 11 1 -0.000000151 -0.000000084 -0.000000234 12 1 0.000000738 -0.000000202 -0.000000249 13 1 0.000009838 0.000008358 0.000005560 14 1 0.000011278 -0.000009604 0.000006279 15 6 -0.000015725 -0.000000170 0.000016465 16 1 -0.000000623 -0.000000003 0.000004401 17 1 -0.000004411 -0.000000037 0.000000795 18 8 0.000004172 -0.000002798 -0.000010355 19 8 0.000004344 0.000002682 -0.000011125 20 6 -0.000000119 -0.000000428 -0.000003562 21 1 -0.000000199 0.000000051 -0.000000031 22 6 -0.000000061 0.000000493 -0.000003465 23 1 -0.000000166 -0.000000039 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016465 RMS 0.000005054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000420302 Magnitude of analytic gradient = 0.0000419842 Magnitude of difference = 0.0000002056 Angle between gradients (degrees)= 0.2733 Pt 70 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.904930265 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409170 -0.031256 3 6 0 -2.034286 -0.670976 -0.667413 4 6 0 -2.034301 0.671067 -0.667265 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409146 -0.030735 7 6 0 -0.737817 -0.772246 1.435522 8 1 0 0.173802 -1.167001 1.918929 9 1 0 -1.593210 -1.159502 2.015400 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173798 1.166563 1.919171 12 1 0 -1.593212 1.159031 2.015655 13 1 0 -2.808760 -1.308231 -1.062988 14 1 0 -2.808793 1.308397 -1.062701 15 6 0 2.267165 0.000011 0.391410 16 1 0 3.326226 0.000043 0.096220 17 1 0 2.076959 -0.000071 1.473913 18 8 0 1.655803 1.157884 -0.204461 19 8 0 1.655822 -1.157786 -0.204629 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230792 -1.831438 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408165 3.364010 1.342043 0.000000 5 C 2.604750 3.711638 2.408164 1.517752 0.000000 6 H 3.711638 4.818317 3.364011 2.202313 1.107133 7 C 1.550705 2.200360 2.472534 2.861073 2.535118 8 H 2.180670 2.525042 3.436694 3.865568 3.291460 9 H 2.183277 2.513252 2.762371 3.277535 3.287230 10 C 2.535115 3.504539 2.861076 2.472535 1.550705 11 H 3.291450 4.197578 3.865566 3.436694 2.180671 12 H 3.287235 4.181851 3.277549 2.762378 2.183276 13 H 2.249763 2.479717 1.078139 2.161945 3.446315 14 H 3.446321 4.330909 2.161950 1.078145 2.249768 15 C 3.371699 3.955110 4.480380 4.480370 3.371668 16 H 4.343276 4.815136 5.456050 5.456045 4.343258 17 H 3.506199 4.072250 4.683773 4.683751 3.506142 18 O 3.492086 4.357456 4.144371 3.750739 2.482502 19 O 2.482497 2.798154 3.750740 4.144363 3.492052 20 C 1.553766 2.200603 2.448823 2.843758 2.543826 21 H 2.217092 2.514450 2.809179 3.345980 3.365757 22 C 2.543827 3.513847 2.843746 2.448814 1.553766 23 H 3.365736 4.264366 3.345933 2.809144 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504541 0.000000 8 H 4.197587 1.104791 0.000000 9 H 4.181844 1.103595 1.769660 0.000000 10 C 2.200360 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196347 2.333564 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103596 13 H 4.330904 3.289170 4.219888 3.313028 3.854754 14 H 2.479722 3.854755 4.890152 4.128301 3.289176 15 C 3.955060 3.273601 2.842076 4.345608 3.273573 16 H 4.815104 4.348172 3.823877 5.406352 4.348152 17 H 4.072158 2.919023 2.276350 3.886854 2.918973 18 O 2.798142 3.484876 3.479972 4.566634 2.927200 19 O 4.357420 2.927157 2.589588 3.935066 3.484807 20 C 3.513846 2.531854 2.778714 3.493001 2.969048 21 H 4.264390 3.509824 3.761838 4.361227 4.015032 22 C 2.200603 2.969066 3.369849 3.976456 2.531862 23 H 2.514462 4.015038 4.460577 4.972763 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 4.890147 4.128315 0.000000 14 H 4.219897 3.313039 2.616628 0.000000 15 C 2.842020 4.345574 5.439834 5.439822 0.000000 16 H 3.823835 5.406326 6.379138 6.379133 1.099430 17 H 2.276249 3.886793 5.658392 5.658363 1.099086 18 O 2.589638 3.935101 5.172148 4.548829 1.438574 19 O 3.479874 4.566567 4.548836 5.172150 1.438575 20 C 3.369815 3.976445 3.268166 3.841397 2.353603 21 H 4.460548 4.972771 3.359093 4.210183 3.117782 22 C 2.778722 3.493006 3.841376 3.268160 2.353598 23 H 3.761860 4.361230 4.210121 3.359059 3.117798 16 17 18 19 20 16 H 0.000000 17 H 1.859759 0.000000 18 O 2.054584 2.082108 0.000000 19 O 2.054587 2.082106 2.315671 0.000000 20 C 3.157698 2.944163 2.385621 1.443804 0.000000 21 H 3.666626 3.879883 3.127615 2.020155 1.106803 22 C 3.157702 2.944148 1.443802 2.385623 1.557486 23 H 3.666659 3.879881 2.020150 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461945 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949239 1.1847535 1.0820182 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706622601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550019 A.U. after 5 cycles NFock= 4 Conv=0.46D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002534 0.000001596 0.000000302 2 1 0.000000161 -0.000001478 0.000000023 3 6 0.000011322 0.000010270 0.000008931 4 6 0.000009434 -0.000008535 0.000007841 5 6 0.000002232 -0.000001407 0.000000019 6 1 0.000000139 0.000001323 -0.000000009 7 6 0.000003847 0.000000473 -0.000000596 8 1 0.000000724 -0.000000237 0.000000194 9 1 -0.000000063 -0.000000143 0.000000337 10 6 0.000003682 -0.000000202 -0.000000706 11 1 0.000000733 0.000000298 0.000000209 12 1 -0.000000116 0.000000169 0.000000334 13 1 -0.000011825 -0.000009901 -0.000005525 14 1 -0.000009626 0.000008018 -0.000004413 15 6 -0.000015835 -0.000000163 0.000016577 16 1 -0.000000374 -0.000000003 0.000004347 17 1 -0.000004433 -0.000000035 0.000000949 18 8 0.000004028 -0.000002725 -0.000010456 19 8 0.000004207 0.000002600 -0.000011262 20 6 -0.000000263 -0.000000059 -0.000003101 21 1 -0.000000174 -0.000000171 -0.000000502 22 6 -0.000000194 0.000000128 -0.000003016 23 1 -0.000000141 0.000000182 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016577 RMS 0.000005250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000435748 Magnitude of analytic gradient = 0.0000436060 Magnitude of difference = 0.0000001607 Angle between gradients (degrees)= 0.2073 Pt 70 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 73 Maximum DWI gradient std dev = 0.904777377 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815547 -1.302388 -0.019673 2 1 0 -0.840903 -2.409170 -0.031256 3 6 0 -2.034287 -0.670976 -0.667411 4 6 0 -2.034300 0.671066 -0.667263 5 6 0 -0.815571 1.302362 -0.019394 6 1 0 -0.840947 2.409147 -0.030736 7 6 0 -0.737815 -0.772246 1.435522 8 1 0 0.173805 -1.167001 1.918929 9 1 0 -1.593208 -1.159502 2.015401 10 6 0 -0.737820 0.771906 1.435686 11 1 0 0.173799 1.166564 1.919170 12 1 0 -1.593211 1.159031 2.015655 13 1 0 -2.808757 -1.308227 -1.062980 14 1 0 -2.808805 1.308404 -1.062701 15 6 0 2.267160 0.000011 0.391415 16 1 0 3.326224 0.000043 0.096236 17 1 0 2.076942 -0.000071 1.473916 18 8 0 1.655804 1.157884 -0.204464 19 8 0 1.655823 -1.157786 -0.204633 20 6 0 0.407242 -0.778659 -0.822595 21 1 0 0.460335 -1.230793 -1.831440 22 6 0 0.407214 0.778828 -0.822449 23 1 0 0.460258 1.231153 -1.831212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202312 0.000000 4 C 2.408164 3.364009 1.342043 0.000000 5 C 2.604750 3.711638 2.408165 1.517751 0.000000 6 H 3.711639 4.818318 3.364012 2.202314 1.107134 7 C 1.550705 2.200360 2.472533 2.861071 2.535118 8 H 2.180671 2.525042 3.436694 3.865567 3.291461 9 H 2.183278 2.513252 2.762370 3.277534 3.287230 10 C 2.535115 3.504539 2.861075 2.472534 1.550705 11 H 3.291451 4.197578 3.865566 3.436693 2.180671 12 H 3.287234 4.181850 3.277548 2.762376 2.183276 13 H 2.249758 2.479714 1.078132 2.161938 3.446308 14 H 3.446334 4.330921 2.161962 1.078160 2.249779 15 C 3.371694 3.955106 4.480377 4.480365 3.371663 16 H 4.343274 4.815134 5.456051 5.456045 4.343256 17 H 3.506185 4.072238 4.683759 4.683736 3.506129 18 O 3.492085 4.357456 4.144372 3.750739 2.482503 19 O 2.482497 2.798154 3.750741 4.144362 3.492053 20 C 1.553766 2.200603 2.448824 2.843758 2.543826 21 H 2.217092 2.514450 2.809180 3.345980 3.365757 22 C 2.543827 3.513847 2.843747 2.448814 1.553766 23 H 3.365737 4.264366 3.345935 2.809145 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504541 0.000000 8 H 4.197588 1.104792 0.000000 9 H 4.181845 1.103596 1.769661 0.000000 10 C 2.200360 1.544152 2.196348 2.190455 0.000000 11 H 2.525045 2.196347 2.333565 2.922697 1.104791 12 H 2.513246 2.190454 2.922691 2.318533 1.103595 13 H 4.330898 3.289162 4.219882 3.313021 3.854746 14 H 2.479729 3.854766 4.890165 4.128311 3.289186 15 C 3.955057 3.273593 2.842068 4.345600 3.273565 16 H 4.815103 4.348164 3.823865 5.406344 4.348144 17 H 4.072147 2.919004 2.276333 3.886835 2.918955 18 O 2.798143 3.484877 3.479972 4.566635 2.927201 19 O 4.357420 2.927158 2.589590 3.935068 3.484808 20 C 3.513847 2.531854 2.778715 3.493002 2.969049 21 H 4.264391 3.509824 3.761839 4.361227 4.015033 22 C 2.200604 2.969067 3.369849 3.976457 2.531862 23 H 2.514462 4.015039 4.460578 4.972764 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769658 0.000000 13 H 4.890139 4.128306 0.000000 14 H 4.219906 3.313044 2.616631 0.000000 15 C 2.842013 4.345566 5.439824 5.439831 0.000000 16 H 3.823825 5.406317 6.379134 6.379147 1.099431 17 H 2.276234 3.886775 5.658372 5.658362 1.099086 18 O 2.589640 3.935102 5.172142 4.548841 1.438574 19 O 3.479876 4.566568 4.548832 5.172164 1.438575 20 C 3.369816 3.976445 3.268161 3.841411 2.353602 21 H 4.460549 4.972770 3.359090 4.210196 3.117784 22 C 2.778723 3.493006 3.841370 3.268172 2.353597 23 H 3.761861 4.361229 4.210118 3.359069 3.117800 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082109 0.000000 19 O 2.054587 2.082107 2.315669 0.000000 20 C 3.157702 2.944157 2.385621 1.443804 0.000000 21 H 3.666635 3.879880 3.127614 2.020154 1.106803 22 C 3.157706 2.944142 1.443802 2.385623 1.557487 23 H 3.666667 3.879878 2.020150 3.127645 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949235 1.1847540 1.0820190 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706808866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550854 A.U. after 5 cycles NFock= 4 Conv=0.56D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002799 0.000001636 0.000000515 2 1 0.000000162 -0.000001574 0.000000025 3 6 0.000013473 0.000012599 0.000010064 4 6 0.000004844 -0.000004028 0.000005585 5 6 0.000001821 -0.000001008 -0.000000210 6 1 0.000000134 0.000000884 -0.000000012 7 6 0.000003837 0.000000210 -0.000000292 8 1 0.000000407 -0.000000106 0.000000031 9 1 0.000000238 -0.000000010 0.000000129 10 6 0.000003669 -0.000000318 -0.000000781 11 1 0.000000869 0.000000347 0.000000279 12 1 -0.000000232 0.000000223 0.000000413 13 1 -0.000014547 -0.000012225 -0.000007008 14 1 -0.000004362 0.000003611 -0.000001802 15 6 -0.000015712 -0.000000177 0.000016434 16 1 -0.000000544 -0.000000003 0.000004353 17 1 -0.000004387 -0.000000037 0.000000785 18 8 0.000004047 -0.000002784 -0.000010328 19 8 0.000004230 0.000002678 -0.000011085 20 6 -0.000000268 -0.000000073 -0.000003118 21 1 -0.000000178 -0.000000162 -0.000000493 22 6 -0.000000149 0.000000161 -0.000003054 23 1 -0.000000149 0.000000157 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016434 RMS 0.000005194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000431873 Magnitude of analytic gradient = 0.0000431439 Magnitude of difference = 0.0000002316 Angle between gradients (degrees)= 0.3020 Pt 70 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.905291565 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409176 -0.031256 3 6 0 -2.034283 -0.670973 -0.667411 4 6 0 -2.034298 0.671064 -0.667263 5 6 0 -0.815572 1.302362 -0.019394 6 1 0 -0.840947 2.409151 -0.030736 7 6 0 -0.737817 -0.772246 1.435522 8 1 0 0.173804 -1.167001 1.918930 9 1 0 -1.593211 -1.159502 2.015401 10 6 0 -0.737822 0.771906 1.435686 11 1 0 0.173800 1.166564 1.919171 12 1 0 -1.593214 1.159032 2.015656 13 1 0 -2.808802 -1.308265 -1.063006 14 1 0 -2.808831 1.308427 -1.062718 15 6 0 2.267167 0.000011 0.391408 16 1 0 3.326226 0.000043 0.096212 17 1 0 2.076966 -0.000071 1.473911 18 8 0 1.655802 1.157885 -0.204460 19 8 0 1.655822 -1.157786 -0.204629 20 6 0 0.407242 -0.778658 -0.822593 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822448 23 1 0 0.460259 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711643 2.408159 1.517750 0.000000 6 H 3.711643 4.818327 3.364011 2.202317 1.107139 7 C 1.550704 2.200364 2.472530 2.861069 2.535118 8 H 2.180672 2.525045 3.436692 3.865565 3.291461 9 H 2.183279 2.513256 2.762370 3.277533 3.287231 10 C 2.535115 3.504543 2.861071 2.472532 1.550705 11 H 3.291451 4.197583 3.865563 3.436693 2.180672 12 H 3.287236 4.181857 3.277547 2.762377 2.183278 13 H 2.249809 2.479745 1.078200 2.161993 3.446369 14 H 3.446371 4.330961 2.161994 1.078201 2.249810 15 C 3.371700 3.955115 4.480378 4.480368 3.371669 16 H 4.343276 4.815139 5.456046 5.456041 4.343258 17 H 3.506203 4.072258 4.683774 4.683753 3.506147 18 O 3.492085 4.357461 4.144366 3.750736 2.482501 19 O 2.482496 2.798156 3.750737 4.144359 3.492052 20 C 1.553766 2.200607 2.448820 2.843755 2.543825 21 H 2.217093 2.514453 2.809178 3.345977 3.365757 22 C 2.543826 3.513851 2.843742 2.448811 1.553766 23 H 3.365737 4.264371 3.345931 2.809144 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197592 1.104793 0.000000 9 H 4.181850 1.103597 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333565 2.922700 1.104793 12 H 2.513250 2.190455 2.922694 2.318534 1.103598 13 H 4.330960 3.289215 4.219933 3.313062 3.854806 14 H 2.479748 3.854802 4.890203 4.128344 3.289218 15 C 3.955064 3.273604 2.842078 4.345613 3.273576 16 H 4.815107 4.348175 3.823880 5.406357 4.348155 17 H 4.072166 2.919030 2.276356 3.886862 2.918980 18 O 2.798144 3.484876 3.479971 4.566635 2.927199 19 O 4.357424 2.927156 2.589587 3.935067 3.484806 20 C 3.513851 2.531854 2.778714 3.493003 2.969048 21 H 4.264395 3.509824 3.761839 4.361229 4.015033 22 C 2.200607 2.969066 3.369849 3.976457 2.531862 23 H 2.514464 4.015039 4.460578 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890202 4.128362 0.000000 14 H 4.219938 3.313070 2.616692 0.000000 15 C 2.842022 4.345578 5.439887 5.439870 0.000000 16 H 3.823839 5.406331 6.379187 6.379178 1.099430 17 H 2.276255 3.886802 5.658450 5.658416 1.099086 18 O 2.589636 3.935102 5.172203 4.548870 1.438574 19 O 3.479873 4.566568 4.548881 5.172200 1.438575 20 C 3.369816 3.976447 3.268213 3.841446 2.353603 21 H 4.460549 4.972773 3.359130 4.210228 3.117782 22 C 2.778722 3.493008 3.841430 3.268203 2.353598 23 H 3.761861 4.361232 4.210171 3.359092 3.117798 16 17 18 19 20 16 H 0.000000 17 H 1.859759 0.000000 18 O 2.054584 2.082107 0.000000 19 O 2.054586 2.082105 2.315671 0.000000 20 C 3.157697 2.944165 2.385622 1.443804 0.000000 21 H 3.666623 3.879885 3.127616 2.020156 1.106804 22 C 3.157701 2.944150 1.443802 2.385623 1.557486 23 H 3.666655 3.879883 2.020151 3.127647 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949232 1.1847528 1.0820173 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703607668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671549710 A.U. after 6 cycles NFock= 5 Conv=0.28D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001346 -0.000001413 -0.000000211 2 1 0.000000167 0.000001406 0.000000013 3 6 -0.000010127 -0.000009473 -0.000001984 4 6 -0.000010294 0.000009461 -0.000002203 5 6 0.000001217 0.000001486 -0.000000406 6 1 0.000000148 -0.000001412 -0.000000017 7 6 0.000004045 -0.000000287 0.000000530 8 1 -0.000000160 0.000000141 -0.000000243 9 1 0.000000788 0.000000231 -0.000000248 10 6 0.000003884 0.000000561 0.000000413 11 1 -0.000000156 -0.000000084 -0.000000236 12 1 0.000000737 -0.000000202 -0.000000251 13 1 0.000010538 0.000008923 0.000005833 14 1 0.000010686 -0.000009088 0.000005927 15 6 -0.000015789 -0.000000160 0.000016550 16 1 -0.000000345 -0.000000002 0.000004358 17 1 -0.000004463 -0.000000035 0.000001071 18 8 0.000004103 -0.000002664 -0.000010529 19 8 0.000004275 0.000002533 -0.000011323 20 6 -0.000000153 -0.000000428 -0.000003553 21 1 -0.000000190 0.000000046 -0.000000025 22 6 -0.000000100 0.000000490 -0.000003457 23 1 -0.000000158 -0.000000030 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016550 RMS 0.000005072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000420598 Magnitude of analytic gradient = 0.0000421295 Magnitude of difference = 0.0000003422 Angle between gradients (degrees)= 0.4560 Pt 70 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 73 Maximum DWI gradient std dev = 0.904594015 at pt 587 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815548 -1.302388 -0.019673 2 1 0 -0.840904 -2.409170 -0.031256 3 6 0 -2.034286 -0.670976 -0.667413 4 6 0 -2.034300 0.671066 -0.667264 5 6 0 -0.815571 1.302362 -0.019394 6 1 0 -0.840947 2.409147 -0.030735 7 6 0 -0.737816 -0.772246 1.435522 8 1 0 0.173803 -1.167001 1.918929 9 1 0 -1.593209 -1.159502 2.015400 10 6 0 -0.737821 0.771906 1.435686 11 1 0 0.173799 1.166564 1.919171 12 1 0 -1.593212 1.159031 2.015656 13 1 0 -2.808755 -1.308227 -1.062985 14 1 0 -2.808803 1.308404 -1.062705 15 6 0 2.267161 0.000011 0.391414 16 1 0 3.326225 0.000043 0.096232 17 1 0 2.076947 -0.000071 1.473916 18 8 0 1.655804 1.157884 -0.204463 19 8 0 1.655823 -1.157786 -0.204631 20 6 0 0.407242 -0.778658 -0.822594 21 1 0 0.460336 -1.230793 -1.831439 22 6 0 0.407214 0.778828 -0.822449 23 1 0 0.460258 1.231153 -1.831211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107133 0.000000 3 C 1.517752 2.202311 0.000000 4 C 2.408164 3.364009 1.342043 0.000000 5 C 2.604750 3.711637 2.408165 1.517751 0.000000 6 H 3.711639 4.818317 3.364012 2.202314 1.107134 7 C 1.550705 2.200360 2.472534 2.861072 2.535118 8 H 2.180671 2.525042 3.436694 3.865567 3.291460 9 H 2.183277 2.513252 2.762371 3.277534 3.287230 10 C 2.535115 3.504538 2.861076 2.472534 1.550705 11 H 3.291451 4.197578 3.865567 3.436694 2.180672 12 H 3.287235 4.181851 3.277549 2.762377 2.183276 13 H 2.249758 2.479714 1.078132 2.161938 3.446308 14 H 3.446334 4.330920 2.161962 1.078159 2.249779 15 C 3.371696 3.955107 4.480378 4.480366 3.371664 16 H 4.343275 4.815135 5.456051 5.456045 4.343257 17 H 3.506189 4.072242 4.683763 4.683741 3.506133 18 O 3.492086 4.357456 4.144371 3.750739 2.482503 19 O 2.482497 2.798154 3.750741 4.144362 3.492052 20 C 1.553766 2.200603 2.448823 2.843757 2.543826 21 H 2.217092 2.514450 2.809179 3.345979 3.365757 22 C 2.543827 3.513847 2.843746 2.448813 1.553766 23 H 3.365737 4.264366 3.345934 2.809144 2.217091 6 7 8 9 10 6 H 0.000000 7 C 3.504541 0.000000 8 H 4.197588 1.104791 0.000000 9 H 4.181844 1.103595 1.769660 0.000000 10 C 2.200360 1.544152 2.196348 2.190455 0.000000 11 H 2.525046 2.196348 2.333565 2.922697 1.104791 12 H 2.513247 2.190454 2.922691 2.318533 1.103596 13 H 4.330898 3.289164 4.219883 3.313023 3.854747 14 H 2.479728 3.854767 4.890164 4.128311 3.289187 15 C 3.955058 3.273596 2.842071 4.345602 3.273568 16 H 4.815103 4.348167 3.823869 5.406346 4.348146 17 H 4.072150 2.919010 2.276339 3.886841 2.918960 18 O 2.798143 3.484877 3.479972 4.566635 2.927201 19 O 4.357420 2.927158 2.589590 3.935067 3.484808 20 C 3.513847 2.531854 2.778714 3.493001 2.969048 21 H 4.264391 3.509824 3.761839 4.361227 4.015033 22 C 2.200604 2.969067 3.369849 3.976456 2.531862 23 H 2.514462 4.015039 4.460578 4.972764 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769659 0.000000 13 H 4.890140 4.128309 0.000000 14 H 4.219907 3.313046 2.616631 0.000000 15 C 2.842015 4.345569 5.439825 5.439831 0.000000 16 H 3.823828 5.406320 6.379133 6.379146 1.099431 17 H 2.276238 3.886781 5.658376 5.658365 1.099086 18 O 2.589640 3.935102 5.172142 4.548840 1.438574 19 O 3.479875 4.566568 4.548831 5.172163 1.438575 20 C 3.369816 3.976446 3.268160 3.841409 2.353602 21 H 4.460549 4.972771 3.359088 4.210194 3.117784 22 C 2.778723 3.493007 3.841369 3.268170 2.353598 23 H 3.761861 4.361230 4.210116 3.359067 3.117799 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082107 2.315670 0.000000 20 C 3.157701 2.944159 2.385621 1.443804 0.000000 21 H 3.666632 3.879881 3.127614 2.020154 1.106803 22 C 3.157705 2.944143 1.443802 2.385623 1.557487 23 H 3.666665 3.879879 2.020150 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249324 0.000000 23 H 2.461946 1.106803 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949234 1.1847538 1.0820188 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1706677724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550604 A.U. after 5 cycles NFock= 4 Conv=0.92D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002804 0.000001659 0.000000446 2 1 0.000000163 -0.000001615 0.000000023 3 6 0.000013466 0.000012565 0.000009997 4 6 0.000005043 -0.000004181 0.000005596 5 6 0.000001851 -0.000000997 -0.000000156 6 1 0.000000136 0.000000862 -0.000000011 7 6 0.000003842 0.000000493 -0.000000600 8 1 0.000000721 -0.000000237 0.000000192 9 1 -0.000000079 -0.000000150 0.000000342 10 6 0.000003663 -0.000000041 -0.000000483 11 1 0.000000554 0.000000219 0.000000118 12 1 0.000000082 0.000000083 0.000000202 13 1 -0.000014543 -0.000012190 -0.000006913 14 1 -0.000004582 0.000003769 -0.000001834 15 6 -0.000015748 -0.000000178 0.000016465 16 1 -0.000000559 -0.000000004 0.000004363 17 1 -0.000004389 -0.000000035 0.000000770 18 8 0.000004061 -0.000002799 -0.000010317 19 8 0.000004243 0.000002692 -0.000011089 20 6 -0.000000256 -0.000000070 -0.000003121 21 1 -0.000000181 -0.000000161 -0.000000494 22 6 -0.000000139 0.000000160 -0.000003061 23 1 -0.000000149 0.000000157 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016465 RMS 0.000005200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000432338 Magnitude of analytic gradient = 0.0000431943 Magnitude of difference = 0.0000003022 Angle between gradients (degrees)= 0.3973 Pt 70 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.905158170 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815547 -1.302388 -0.019673 2 1 0 -0.840904 -2.409175 -0.031256 3 6 0 -2.034283 -0.670973 -0.667410 4 6 0 -2.034298 0.671064 -0.667262 5 6 0 -0.815571 1.302362 -0.019394 6 1 0 -0.840947 2.409152 -0.030736 7 6 0 -0.737816 -0.772246 1.435522 8 1 0 0.173806 -1.167001 1.918930 9 1 0 -1.593210 -1.159502 2.015402 10 6 0 -0.737821 0.771906 1.435686 11 1 0 0.173801 1.166565 1.919171 12 1 0 -1.593212 1.159032 2.015657 13 1 0 -2.808800 -1.308262 -1.063002 14 1 0 -2.808834 1.308430 -1.062718 15 6 0 2.267162 0.000011 0.391413 16 1 0 3.326225 0.000043 0.096228 17 1 0 2.076950 -0.000071 1.473914 18 8 0 1.655803 1.157884 -0.204463 19 8 0 1.655823 -1.157786 -0.204631 20 6 0 0.407242 -0.778659 -0.822594 21 1 0 0.460335 -1.230793 -1.831440 22 6 0 0.407214 0.778828 -0.822449 23 1 0 0.460258 1.231153 -1.831212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107139 0.000000 3 C 1.517750 2.202316 0.000000 4 C 2.408161 3.364011 1.342037 0.000000 5 C 2.604749 3.711642 2.408160 1.517750 0.000000 6 H 3.711643 4.818327 3.364012 2.202317 1.107139 7 C 1.550704 2.200364 2.472530 2.861068 2.535118 8 H 2.180672 2.525045 3.436692 3.865565 3.291462 9 H 2.183279 2.513256 2.762369 3.277532 3.287231 10 C 2.535115 3.504543 2.861071 2.472531 1.550705 11 H 3.291451 4.197583 3.865564 3.436693 2.180673 12 H 3.287235 4.181856 3.277546 2.762376 2.183277 13 H 2.249805 2.479743 1.078196 2.161989 3.446365 14 H 3.446375 4.330964 2.161997 1.078205 2.249813 15 C 3.371696 3.955111 4.480375 4.480364 3.371665 16 H 4.343275 4.815137 5.456047 5.456041 4.343256 17 H 3.506191 4.072247 4.683761 4.683740 3.506135 18 O 3.492085 4.357460 4.144367 3.750736 2.482502 19 O 2.482497 2.798156 3.750738 4.144359 3.492052 20 C 1.553766 2.200607 2.448821 2.843754 2.543825 21 H 2.217093 2.514453 2.809179 3.345978 3.365757 22 C 2.543826 3.513851 2.843742 2.448811 1.553766 23 H 3.365737 4.264371 3.345932 2.809144 2.217092 6 7 8 9 10 6 H 0.000000 7 C 3.504545 0.000000 8 H 4.197593 1.104794 0.000000 9 H 4.181850 1.103598 1.769663 0.000000 10 C 2.200363 1.544152 2.196349 2.190456 0.000000 11 H 2.525049 2.196349 2.333566 2.922700 1.104793 12 H 2.513250 2.190455 2.922694 2.318534 1.103597 13 H 4.330957 3.289211 4.219930 3.313059 3.854801 14 H 2.479749 3.854806 4.890206 4.128347 3.289221 15 C 3.955061 3.273597 2.842071 4.345605 3.273568 16 H 4.815105 4.348167 3.823869 5.406349 4.348147 17 H 4.072155 2.919013 2.276340 3.886845 2.918963 18 O 2.798144 3.484876 3.479972 4.566636 2.927200 19 O 4.357424 2.927157 2.589589 3.935068 3.484807 20 C 3.513851 2.531854 2.778715 3.493003 2.969048 21 H 4.264395 3.509825 3.761840 4.361229 4.015033 22 C 2.200607 2.969066 3.369850 3.976458 2.531862 23 H 2.514464 4.015039 4.460579 4.972766 3.509832 11 12 13 14 15 11 H 0.000000 12 H 1.769662 0.000000 13 H 4.890197 4.128357 0.000000 14 H 4.219940 3.313072 2.616692 0.000000 15 C 2.842015 4.345571 5.439879 5.439870 0.000000 16 H 3.823829 5.406322 6.379185 6.379183 1.099431 17 H 2.276240 3.886785 5.658432 5.658406 1.099086 18 O 2.589638 3.935103 5.172199 4.548874 1.438574 19 O 3.479875 4.566569 4.548878 5.172204 1.438575 20 C 3.369816 3.976447 3.268210 3.841450 2.353602 21 H 4.460550 4.972773 3.359128 4.210232 3.117784 22 C 2.778723 3.493008 3.841426 3.268206 2.353598 23 H 3.761862 4.361232 4.210168 3.359095 3.117800 16 17 18 19 20 16 H 0.000000 17 H 1.859760 0.000000 18 O 2.054585 2.082108 0.000000 19 O 2.054587 2.082106 2.315670 0.000000 20 C 3.157700 2.944160 2.385621 1.443804 0.000000 21 H 3.666631 3.879882 3.127615 2.020155 1.106804 22 C 3.157704 2.944144 1.443802 2.385623 1.557486 23 H 3.666664 3.879880 2.020151 3.127646 2.249325 21 22 23 21 H 0.000000 22 C 2.249325 0.000000 23 H 2.461946 1.106804 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949227 1.1847534 1.0820181 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1703987991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2exoIRC.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113671550473 A.U. after 5 cycles NFock= 4 Conv=0.48D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001465 -0.000001302 -0.000000116 2 1 0.000000166 0.000001279 0.000000014 3 6 -0.000008665 -0.000008003 -0.000001273 4 6 -0.000011526 0.000010713 -0.000002826 5 6 0.000001073 0.000001557 -0.000000482 6 1 0.000000145 -0.000001506 -0.000000019 7 6 0.000004019 -0.000000334 0.000000565 8 1 -0.000000208 0.000000162 -0.000000269 9 1 0.000000829 0.000000251 -0.000000279 10 6 0.000003856 0.000000499 0.000000344 11 1 -0.000000073 -0.000000050 -0.000000192 12 1 0.000000659 -0.000000168 -0.000000200 13 1 0.000008839 0.000007483 0.000004944 14 1 0.000012166 -0.000010331 0.000006672 15 6 -0.000015687 -0.000000166 0.000016443 16 1 -0.000000488 -0.000000003 0.000004364 17 1 -0.000004420 -0.000000035 0.000000924 18 8 0.000004129 -0.000002728 -0.000010419 19 8 0.000004309 0.000002605 -0.000011203 20 6 -0.000000160 -0.000000426 -0.000003519 21 1 -0.000000188 0.000000043 -0.000000032 22 6 -0.000000082 0.000000493 -0.000003439 23 1 -0.000000158 -0.000000032 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016443 RMS 0.000005056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000419487 Magnitude of analytic gradient = 0.0000419996 Magnitude of difference = 0.0000001627 Angle between gradients (degrees)= 0.2109 Pt 70 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000365 at pt 73 Maximum DWI gradient std dev = 0.905058226 at pt 881 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Wed Nov 29 16:09:38 2017. Job cpu time: 0 days 2 hours 40 minutes 33.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1