Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2656. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -endo-IRC-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcfc) pm6 geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2/1,23; 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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=300,44=3/23(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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=300,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.75309 -0.06173 0. C -4.75441 1.34462 0.00099 C -5.6845 1.99456 0.80518 C -6.07361 1.40887 2.13862 C -6.07269 -0.13208 2.13731 C -5.6812 -0.71498 0.80344 H -4.15831 -0.60572 -0.72688 H -4.16057 1.89087 -0.72488 H -5.84487 3.0684 0.7134 H -7.06477 1.79792 2.44712 H -7.06383 -0.52284 2.44375 H -5.84034 -1.7887 0.70931 H -5.35389 -0.50408 2.89714 H -5.35407 1.7804 2.89799 C -9.13856 0.63831 1.06275 C -7.40543 -0.05907 -0.2939 C -7.40564 1.34174 -0.29137 H -8.99557 0.63637 2.15097 H -7.14348 -0.77421 -1.05027 H -7.14686 2.05889 -1.0471 H -10.18054 0.63841 0.71592 O -8.4751 1.80454 0.50697 O -8.47407 -0.52552 0.50282 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 = 300 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 = All updating 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 -4.753087 -0.061728 0.000000 2 6 0 -4.754411 1.344617 0.000987 3 6 0 -5.684505 1.994561 0.805181 4 6 0 -6.073614 1.408874 2.138624 5 6 0 -6.072693 -0.132081 2.137305 6 6 0 -5.681202 -0.714981 0.803444 7 1 0 -4.158310 -0.605724 -0.726882 8 1 0 -4.160569 1.890869 -0.724876 9 1 0 -5.844875 3.068396 0.713398 10 1 0 -7.064771 1.797924 2.447118 11 1 0 -7.063835 -0.522836 2.443747 12 1 0 -5.840345 -1.788704 0.709308 13 1 0 -5.353895 -0.504077 2.897137 14 1 0 -5.354072 1.780400 2.897985 15 6 0 -9.138556 0.638310 1.062754 16 6 0 -7.405435 -0.059074 -0.293902 17 6 0 -7.405636 1.341741 -0.291374 18 1 0 -8.995570 0.636375 2.150968 19 1 0 -7.143479 -0.774205 -1.050267 20 1 0 -7.146857 2.058891 -1.047104 21 1 0 -10.180539 0.638407 0.715922 22 8 0 -8.475099 1.804542 0.506974 23 8 0 -8.474071 -0.525517 0.502819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406346 0.000000 3 C 2.396702 1.390766 0.000000 4 C 2.912074 2.512751 1.507483 0.000000 5 C 2.512843 2.912449 2.539262 1.540956 0.000000 6 C 1.390561 2.396836 2.709545 2.539184 1.507389 7 H 1.085380 2.165401 3.382007 3.992257 3.477466 8 H 2.165446 1.085319 2.161992 3.477311 3.992571 9 H 3.390961 2.160568 1.089617 2.199455 3.510337 10 H 3.845852 3.395115 2.154010 1.108567 2.192059 11 H 3.394713 3.845503 3.305259 2.192063 1.108584 12 H 2.160485 3.390969 3.787687 3.510251 2.199446 13 H 2.991663 3.487798 3.275481 2.180073 1.110133 14 H 3.486106 2.990334 2.129526 1.110136 2.180054 15 C 4.566381 4.565846 3.719708 3.338433 3.338814 16 C 2.668583 3.014173 2.896032 3.137802 2.773499 17 C 3.015069 2.667298 2.142638 2.771945 3.138052 18 H 4.807564 4.807437 3.823475 3.022372 3.022238 19 H 2.706411 3.361873 3.638318 4.009922 3.423379 20 H 3.365054 2.707855 2.360841 3.423921 4.011813 21 H 5.519055 5.518399 4.696961 4.414129 4.414565 22 O 4.194444 3.782998 2.812908 2.930182 3.489992 23 O 3.783338 4.193460 3.771458 3.489974 2.931374 6 7 8 9 10 6 C 0.000000 7 H 2.161720 0.000000 8 H 3.382091 2.496595 0.000000 9 H 3.787986 4.291627 2.508404 0.000000 10 H 3.306149 4.929434 4.301694 2.471443 0.000000 11 H 2.153877 4.301376 4.929006 4.168563 2.320763 12 H 1.089527 2.508251 4.291595 4.857104 4.169305 13 H 2.129592 3.817495 4.503196 4.215725 2.903243 14 H 3.274300 4.501455 3.815989 2.583068 1.769203 15 C 3.721819 5.436292 5.435520 4.108005 2.749864 16 C 2.146477 3.321162 3.810141 3.637454 3.328316 17 C 2.898690 3.811484 3.319627 2.535129 2.797075 18 H 3.824529 5.764019 5.763807 4.231810 2.272638 19 H 2.361780 3.007357 4.013259 4.422948 4.342090 20 H 3.642395 4.016731 3.008318 2.411146 3.504915 21 H 4.699293 6.316390 6.315425 4.970195 3.748270 22 O 3.773824 5.095729 4.487770 2.925409 2.398589 23 O 2.815384 4.488250 5.094355 4.457940 3.341377 11 12 13 14 15 11 H 0.000000 12 H 2.471362 0.000000 13 H 1.769127 2.583311 0.000000 14 H 2.904224 4.214887 2.284477 0.000000 15 C 2.749522 4.110172 4.358173 4.358298 0.000000 16 C 2.797586 2.539204 3.819630 4.216622 2.308802 17 C 3.327816 3.640218 4.217024 3.817505 2.309002 18 H 2.271803 4.232592 3.888341 3.889388 1.097569 19 H 3.503950 2.413187 4.342531 5.031568 3.231159 20 H 4.342608 4.426731 5.033940 4.342276 3.230544 21 H 3.748027 4.972745 5.418437 5.418517 1.098190 22 O 3.340575 4.460301 4.559004 3.931708 1.452296 23 O 2.399161 2.928275 3.933029 4.559437 1.452433 16 17 18 19 20 16 C 0.000000 17 C 1.400817 0.000000 18 H 2.998261 2.998411 0.000000 19 H 1.073369 2.263155 3.958268 0.000000 20 H 2.262731 1.073498 3.958403 2.833100 0.000000 21 H 3.034374 3.034701 1.861051 3.786638 3.785401 22 O 2.293174 1.412549 2.082840 3.293653 2.060116 23 O 1.412203 2.293240 2.082870 2.060193 3.292859 21 22 23 21 H 0.000000 22 O 2.076549 0.000000 23 O 2.076575 2.330063 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): 1.8999466 1.0976404 1.0230838 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 383.3555379597 Hartrees. Integral buffers will 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) = -0.543285780572E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-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=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.85D-05 Max=5.64D-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=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.00D-07 Max=1.27D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.95D-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 -1.08390 -1.06196 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65775 -0.64634 -0.62452 -0.59965 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55803 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47423 -0.46326 -0.43307 Alpha occ. eigenvalues -- -0.42412 -0.42275 -0.39271 -0.30819 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01459 0.05898 0.07900 0.08623 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20759 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081328 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857823 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870200 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857451 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857500 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870146 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862207 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862187 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791314 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993110 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876219 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823182 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823298 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871852 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426017 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425607 Mulliken charges: 1 1 C -0.200873 2 C -0.201877 3 C -0.080318 4 C -0.258341 5 C -0.258131 6 C -0.081328 7 H 0.142090 8 H 0.142177 9 H 0.129800 10 H 0.142549 11 H 0.142500 12 H 0.129854 13 H 0.137793 14 H 0.137813 15 C 0.208686 16 C 0.006890 17 C 0.006891 18 H 0.123781 19 H 0.176818 20 H 0.176702 21 H 0.128148 22 O -0.426017 23 O -0.425607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058784 2 C -0.059700 3 C 0.049482 4 C 0.022021 5 C 0.022163 6 C 0.048526 15 C 0.460614 16 C 0.183708 17 C 0.183593 22 O -0.426017 23 O -0.425607 APT charges: 1 1 C -0.200873 2 C -0.201877 3 C -0.080318 4 C -0.258341 5 C -0.258131 6 C -0.081328 7 H 0.142090 8 H 0.142177 9 H 0.129800 10 H 0.142549 11 H 0.142500 12 H 0.129854 13 H 0.137793 14 H 0.137813 15 C 0.208686 16 C 0.006890 17 C 0.006891 18 H 0.123781 19 H 0.176818 20 H 0.176702 21 H 0.128148 22 O -0.426017 23 O -0.425607 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058784 2 C -0.059700 3 C 0.049482 4 C 0.022021 5 C 0.022163 6 C 0.048526 15 C 0.460614 16 C 0.183708 17 C 0.183593 22 O -0.426017 23 O -0.425607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= -0.0019 Z= 0.2348 Tot= 0.2444 N-N= 3.833555379597D+02 E-N=-6.904449886486D+02 KE=-3.754889482550D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.505 0.053 83.840 -10.179 0.016 46.272 Calling FoFJK, ICntrl= 100147 FMM=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 -0.000002027 -0.000027091 -0.000012126 2 6 -0.000034358 -0.000000552 0.000012153 3 6 0.000029803 0.000035273 -0.000001478 4 6 -0.000002259 -0.000000389 0.000000828 5 6 -0.000019640 -0.000010600 -0.000023008 6 6 0.000026311 0.000018076 0.000024990 7 1 0.000003634 0.000007470 0.000000672 8 1 0.000001266 0.000000685 0.000004313 9 1 0.000018137 0.000005114 0.000010004 10 1 -0.000007404 -0.000002879 -0.000008676 11 1 -0.000010748 0.000003624 -0.000011513 12 1 0.000005944 -0.000002795 -0.000001082 13 1 0.000003987 0.000000572 -0.000003204 14 1 -0.000002902 -0.000000412 0.000004371 15 6 -0.000001008 -0.000005708 0.000021646 16 6 -0.000001783 -0.000012841 0.000004018 17 6 -0.000016071 -0.000009276 -0.000020883 18 1 0.000003917 -0.000000383 -0.000000986 19 1 -0.000019634 0.000000088 0.000001638 20 1 -0.000000487 0.000001716 0.000005103 21 1 0.000001320 0.000000121 -0.000004518 22 8 0.000016254 0.000002384 -0.000007645 23 8 0.000007747 -0.000002194 0.000005381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035273 RMS 0.000012285 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 2.045636 -0.695919 -0.686633 2 6 0 2.044321 0.699042 -0.685659 3 6 0 1.095396 1.350914 0.114685 4 6 0 0.723440 0.769107 1.455468 5 6 0 0.724361 -0.772088 1.454151 6 6 0 1.098766 -1.351128 0.112989 7 1 0 2.646151 -1.248268 -1.402575 8 1 0 2.643889 1.253648 -1.400549 9 1 0 0.951316 2.427644 0.028182 10 1 0 -0.267489 1.157530 1.766873 11 1 0 -0.266562 -1.162222 1.763494 12 1 0 0.955767 -2.427697 0.024045 13 1 0 1.444909 -1.144777 2.210973 14 1 0 1.444739 1.141337 2.211796 15 6 0 -2.340966 -0.001572 0.378165 16 6 0 -0.595196 -0.706146 -0.967941 17 6 0 -0.595336 0.709031 -0.965366 18 1 0 -2.198657 -0.003519 1.466542 19 1 0 -0.362853 -1.407362 -1.748917 20 1 0 -0.366266 1.412228 -1.745750 21 1 0 -3.382986 -0.001476 0.031281 22 8 0 -1.678311 1.164309 -0.177625 23 8 0 -1.677280 -1.165055 -0.181789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394962 0.000000 3 C 2.394701 1.402122 0.000000 4 C 2.912577 2.516756 1.508161 0.000000 5 C 2.516849 2.912955 2.537513 1.541196 0.000000 6 C 1.401876 2.394809 2.702045 2.537423 1.508039 7 H 1.085486 2.160597 3.385655 3.991870 3.475760 8 H 2.160646 1.085420 2.168692 3.475591 3.992180 9 H 3.386021 2.166171 1.089766 2.199958 3.510439 10 H 3.847793 3.401410 2.150483 1.108957 2.192028 11 H 3.401003 3.847445 3.299902 2.192035 1.108975 12 H 2.166087 3.386019 3.782276 3.510343 2.199953 13 H 2.993070 3.485605 3.277965 2.180426 1.109444 14 H 3.483888 2.991717 2.136314 1.109441 2.180405 15 C 4.567077 4.566544 3.702327 3.338430 3.338813 16 C 2.655792 3.003546 2.874314 3.128592 2.759005 17 C 3.004382 2.654454 2.106443 2.757393 3.128798 18 H 4.809325 4.809202 3.809566 3.022536 3.022397 19 H 2.726796 3.370747 3.634225 4.023075 3.441693 20 H 3.373912 2.728252 2.366736 3.442218 4.024931 21 H 5.519745 5.519093 4.678870 4.414164 4.414601 22 O 4.193724 3.785837 2.795303 2.931140 3.490725 23 O 3.786167 4.192738 3.755760 3.490710 2.932337 6 7 8 9 10 6 C 0.000000 7 H 2.168390 0.000000 8 H 3.385714 2.501917 0.000000 9 H 3.782598 4.293234 2.506859 0.000000 10 H 3.300810 4.931791 4.303245 2.474211 0.000000 11 H 2.150342 4.302940 4.931361 4.169133 2.319755 12 H 1.089661 2.506730 4.293195 4.855344 4.169851 13 H 2.136336 3.809386 4.498120 4.215495 2.903471 14 H 3.276746 4.496362 3.807835 2.581903 1.769165 15 C 3.704508 5.440278 5.439502 4.106421 2.751606 16 C 2.110431 3.314986 3.810461 3.633814 3.325641 17 C 2.876993 3.811746 3.313392 2.516525 2.788147 18 H 3.810663 5.766576 5.766362 4.231047 2.273245 19 H 2.367739 3.033046 4.030239 4.426329 4.352993 20 H 3.638319 4.033691 3.034031 2.431857 3.523230 21 H 4.681275 6.321465 6.320498 4.968582 3.749920 22 O 3.758196 5.101176 4.492765 2.924604 2.402402 23 O 2.797847 4.493250 5.099804 4.456578 3.343531 11 12 13 14 15 11 H 0.000000 12 H 2.474105 0.000000 13 H 1.769089 2.582208 0.000000 14 H 2.904464 4.214659 2.286113 0.000000 15 C 2.751254 4.108520 4.358779 4.358900 0.000000 16 C 2.788681 2.520567 3.802620 4.205385 2.314334 17 C 3.325110 3.636470 4.205750 3.800415 2.314575 18 H 2.272392 4.231764 3.890015 3.891071 1.097643 19 H 3.522271 2.433769 4.360927 5.044849 3.227020 20 H 4.353450 4.430007 5.047206 4.360653 3.226343 21 H 3.749666 4.971054 5.419111 5.419188 1.098241 22 O 3.342712 4.458873 4.559800 3.932341 1.451652 23 O 2.402969 2.927382 3.933673 4.560230 1.451800 16 17 18 19 20 16 C 0.000000 17 C 1.415180 0.000000 18 H 2.998580 2.998757 0.000000 19 H 1.074993 2.268727 3.959815 0.000000 20 H 2.268238 1.075155 3.959901 2.819593 0.000000 21 H 3.044138 3.044523 1.860810 3.777145 3.775844 22 O 2.301378 1.414443 2.082755 3.288295 2.059598 23 O 1.414050 2.301477 2.082786 2.059690 3.287418 21 22 23 21 H 0.000000 22 O 2.075720 0.000000 23 O 2.075753 2.329369 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): 1.9036483 1.1007840 1.0257614 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 383.5128597453 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 12.843572 -1.209212 -1.292688 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) = -0.669377537866E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.002440056 0.005216060 -0.002778165 2 6 0.002413462 -0.005232301 -0.002763989 3 6 -0.015031073 -0.002715478 -0.005202258 4 6 0.000557359 0.000125090 0.000745341 5 6 0.000540487 -0.000134186 0.000723655 6 6 -0.014983777 0.002753998 -0.005142775 7 1 0.000580836 -0.000167767 0.000663187 8 1 0.000577837 0.000176669 0.000667943 9 1 0.000088660 -0.000065016 -0.000017900 10 1 0.000052482 -0.000042540 0.000214142 11 1 0.000048471 0.000042975 0.000210651 12 1 0.000070547 0.000068543 -0.000032513 13 1 0.000132262 -0.000048220 -0.000126336 14 1 0.000125885 0.000049177 -0.000120607 15 6 0.000797956 -0.000001724 -0.000444617 16 6 0.011866664 -0.007608518 0.008247610 17 6 0.011894152 0.007580254 0.008261031 18 1 0.000016613 -0.000000826 -0.000028777 19 1 -0.001262773 0.000754099 -0.000857984 20 1 -0.001243459 -0.000755947 -0.000851620 21 1 0.000078868 0.000000552 -0.000059022 22 8 0.000122829 -0.000426551 -0.000655497 23 8 0.000115654 0.000431655 -0.000651499 ------------------------------------------------------------------- Cartesian Forces: Max 0.015031073 RMS 0.004075208 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 = 0.000013988 at pt 52 Maximum DWI gradient std dev = 0.045165918 at pt 4 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 = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048228 -0.690052 -0.689602 2 6 0 2.046888 0.693165 -0.688616 3 6 0 1.078588 1.347685 0.108624 4 6 0 0.724080 0.769248 1.456337 5 6 0 0.724984 -0.772230 1.455001 6 6 0 1.082002 -1.347863 0.106960 7 1 0 2.654516 -1.251021 -1.393952 8 1 0 2.652208 1.256461 -1.391859 9 1 0 0.952557 2.427360 0.027997 10 1 0 -0.266942 1.156887 1.769917 11 1 0 -0.266045 -1.161579 1.766506 12 1 0 0.956781 -2.427317 0.023694 13 1 0 1.446631 -1.145487 2.209431 14 1 0 1.446418 1.142046 2.210310 15 6 0 -2.340049 -0.001573 0.377639 16 6 0 -0.581828 -0.714195 -0.958376 17 6 0 -0.581938 0.717045 -0.955790 18 1 0 -2.198466 -0.003523 1.466178 19 1 0 -0.379292 -1.399843 -1.763518 20 1 0 -0.382509 1.404673 -1.760252 21 1 0 -3.382036 -0.001468 0.030519 22 8 0 -1.678251 1.163965 -0.178173 23 8 0 -1.677230 -1.164711 -0.182327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383219 0.000000 3 C 2.393687 1.414777 0.000000 4 C 2.913414 2.521198 1.508840 0.000000 5 C 2.521318 2.913745 2.536101 1.541479 0.000000 6 C 1.414503 2.393689 2.695551 2.535958 1.508651 7 H 1.085533 2.155591 3.390363 3.991519 3.474028 8 H 2.155660 1.085478 2.176247 3.473798 3.991790 9 H 3.381376 2.172217 1.089992 2.200385 3.510770 10 H 3.849731 3.407819 2.146334 1.109378 2.191936 11 H 3.407442 3.849333 3.294392 2.191950 1.109399 12 H 2.172127 3.381292 3.777922 3.510648 2.200382 13 H 2.995618 3.484197 3.280968 2.180697 1.108720 14 H 3.482563 2.994300 2.143518 1.108704 2.180690 15 C 4.568367 4.567798 3.685097 3.338658 3.339019 16 C 2.643864 2.993925 2.854264 3.120391 2.745089 17 C 2.994753 2.642476 2.070756 2.743495 3.120560 18 H 4.811768 4.811606 3.795761 3.023003 3.022846 19 H 2.747718 3.379712 3.630323 4.036070 3.460085 20 H 3.382698 2.748931 2.372920 3.460456 4.037735 21 H 5.520914 5.520226 4.660846 4.414426 4.414843 22 O 4.193517 3.789310 2.777799 2.932341 3.491654 23 O 3.789679 4.192504 3.740497 3.491663 2.933516 6 7 8 9 10 6 C 0.000000 7 H 2.175987 0.000000 8 H 3.390355 2.507484 0.000000 9 H 3.778267 4.295241 2.505157 0.000000 10 H 3.295276 4.933863 4.304437 2.477007 0.000000 11 H 2.146165 4.304204 4.933395 4.169879 2.318469 12 H 1.089879 2.505134 4.295170 4.854681 4.170529 13 H 2.143430 3.801906 4.493557 4.215211 2.903521 14 H 3.279714 4.491878 3.800347 2.580392 1.769115 15 C 3.687302 5.444753 5.443932 4.106485 2.752860 16 C 2.074803 3.309356 3.811874 3.632718 3.323204 17 C 2.856917 3.813123 3.307692 2.499538 2.778878 18 H 3.796866 5.769578 5.769313 4.231608 2.273675 19 H 2.374189 3.059857 4.047725 4.430670 4.362872 20 H 3.634244 4.050977 3.060586 2.454817 3.540741 21 H 4.663288 6.326963 6.325950 4.968693 3.751147 22 O 3.742937 5.107166 4.498273 2.925718 2.405598 23 O 2.780394 4.498835 5.105788 4.456791 3.345144 11 12 13 14 15 11 H 0.000000 12 H 2.476851 0.000000 13 H 1.769096 2.580791 0.000000 14 H 2.904510 4.214426 2.287533 0.000000 15 C 2.752464 4.108358 4.359237 4.359343 0.000000 16 C 2.779362 2.503312 3.786246 4.195234 2.320367 17 C 3.322636 3.635115 4.195562 3.784051 2.320646 18 H 2.272783 4.232154 3.891432 3.892459 1.097710 19 H 3.539868 2.456609 4.379842 5.058234 3.222465 20 H 4.363168 4.433996 5.060381 4.379419 3.221811 21 H 3.750855 4.970928 5.419637 5.419694 1.098285 22 O 3.344287 4.458863 4.560604 3.933051 1.450993 23 O 2.406118 2.928248 3.934385 4.561032 1.451131 16 17 18 19 20 16 C 0.000000 17 C 1.431242 0.000000 18 H 2.999506 2.999718 0.000000 19 H 1.076749 2.274798 3.961066 0.000000 20 H 2.274278 1.076924 3.961133 2.804520 0.000000 21 H 3.054023 3.054442 1.860634 3.767027 3.765801 22 O 2.310486 1.416449 2.082677 3.282335 2.059093 23 O 1.416023 2.310609 2.082694 2.059149 3.281446 21 22 23 21 H 0.000000 22 O 2.074770 0.000000 23 O 2.074801 2.328679 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): 1.9066630 1.1035989 1.0280962 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 383.6354547691 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000093 0.000002 -0.000121 Rot= 1.000000 -0.000001 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) = -0.106283747721E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.004526828 0.008853339 -0.005250822 2 6 0.004516097 -0.008836867 -0.005255555 3 6 -0.030006826 -0.005687303 -0.011051422 4 6 0.001098606 0.000221903 0.001489912 5 6 0.001093740 -0.000217220 0.001486562 6 6 -0.029937713 0.005690049 -0.011006929 7 1 0.001203735 -0.000382957 0.001402612 8 1 0.001200113 0.000385065 0.001406357 9 1 0.000178734 -0.000163723 -0.000038253 10 1 0.000114913 -0.000108303 0.000481291 11 1 0.000113017 0.000107818 0.000479421 12 1 0.000161526 0.000165507 -0.000049269 13 1 0.000267770 -0.000126416 -0.000272926 14 1 0.000267992 0.000127425 -0.000273645 15 6 0.001695263 0.000004609 -0.000993291 16 6 0.023878220 -0.014712280 0.016705648 17 6 0.023931119 0.014674633 0.016760422 18 1 0.000019404 -0.000000348 -0.000052416 19 1 -0.002430260 0.001581279 -0.001615105 20 1 -0.002418500 -0.001582259 -0.001611124 21 1 0.000158794 0.000001129 -0.000121011 22 8 0.000189196 -0.000872630 -0.001311794 23 8 0.000178231 0.000877548 -0.001308664 ------------------------------------------------------------------- Cartesian Forces: Max 0.030006826 RMS 0.008109576 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 = 0.000020199 at pt 46 Maximum DWI gradient std dev = 0.024030837 at pt 55 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51539 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050775 -0.685012 -0.692534 2 6 0 2.049432 0.688134 -0.691553 3 6 0 1.061612 1.344494 0.102354 4 6 0 0.724717 0.769362 1.457156 5 6 0 0.725619 -0.772341 1.455819 6 6 0 1.065060 -1.344672 0.100712 7 1 0 2.663210 -1.254044 -1.384688 8 1 0 2.660876 1.259499 -1.382574 9 1 0 0.953707 2.426873 0.027844 10 1 0 -0.266242 1.156137 1.773251 11 1 0 -0.265357 -1.160832 1.769831 12 1 0 0.957825 -2.426802 0.023472 13 1 0 1.448512 -1.146394 2.207564 14 1 0 1.448300 1.142959 2.208435 15 6 0 -2.339077 -0.001570 0.377069 16 6 0 -0.568414 -0.722305 -0.948755 17 6 0 -0.568498 0.725134 -0.946141 18 1 0 -2.198363 -0.003525 1.465812 19 1 0 -0.394851 -1.391049 -1.776486 20 1 0 -0.398006 1.395867 -1.773172 21 1 0 -3.380997 -0.001460 0.029644 22 8 0 -1.678189 1.163596 -0.178718 23 8 0 -1.677173 -1.164339 -0.182871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373147 0.000000 3 C 2.393571 1.427194 0.000000 4 C 2.914584 2.525553 1.509889 0.000000 5 C 2.525685 2.914906 2.534906 1.541703 0.000000 6 C 1.426894 2.393528 2.689169 2.534741 1.509668 7 H 1.085335 2.151562 3.395410 3.990990 3.471999 8 H 2.151628 1.085280 2.184006 3.471745 3.991249 9 H 3.377325 2.177465 1.090293 2.200616 3.510855 10 H 3.852076 3.414181 2.142562 1.109734 2.191707 11 H 3.413812 3.851666 3.289071 2.191725 1.109757 12 H 2.177393 3.377232 3.773549 3.510734 2.200631 13 H 2.997693 3.483028 3.284224 2.181081 1.107976 14 H 3.481390 2.996358 2.150749 1.107957 2.181072 15 C 4.569677 4.569098 3.667703 3.338825 3.339183 16 C 2.631956 2.984729 2.834339 3.112179 2.731116 17 C 2.985535 2.630540 2.034750 2.729505 3.112327 18 H 4.814359 4.814185 3.782012 3.023544 3.023383 19 H 2.766682 3.387418 3.624158 4.046881 3.476499 20 H 3.390333 2.767803 2.377125 3.476785 4.048461 21 H 5.522040 5.521342 4.642592 4.414617 4.415034 22 O 4.193630 3.792654 2.760116 2.933507 3.492543 23 O 3.793034 4.192613 3.725124 3.492558 2.934685 6 7 8 9 10 6 C 0.000000 7 H 2.183738 0.000000 8 H 3.395361 2.513545 0.000000 9 H 3.773892 4.297301 2.503291 0.000000 10 H 3.289954 4.935913 4.305570 2.479816 0.000000 11 H 2.142373 4.305366 4.935433 4.170403 2.316972 12 H 1.090170 2.503321 4.297228 4.853679 4.171033 13 H 2.150622 3.793594 4.488568 4.214765 2.903560 14 H 3.282938 4.486888 3.792001 2.578378 1.768958 15 C 3.669938 5.449344 5.448502 4.106303 2.754316 16 C 2.038862 3.303964 3.813668 3.631518 3.321019 17 C 2.836990 3.814893 3.302253 2.482272 2.769877 18 H 3.783134 5.772698 5.772412 4.232036 2.274297 19 H 2.378522 3.086100 4.064239 4.432916 4.370964 20 H 3.628024 4.067430 3.086733 2.476644 3.556958 21 H 4.645072 6.332593 6.331557 4.968548 3.752586 22 O 3.727588 5.113423 4.503993 2.926674 2.409115 23 O 2.762749 4.504591 5.112040 4.456763 3.346902 11 12 13 14 15 11 H 0.000000 12 H 2.479641 0.000000 13 H 1.768945 2.578852 0.000000 14 H 2.904557 4.214004 2.289353 0.000000 15 C 2.753904 4.108083 4.359721 4.359825 0.000000 16 C 2.770353 2.485949 3.769640 4.184996 2.326481 17 C 3.320432 3.633802 4.185308 3.767414 2.326787 18 H 2.273389 4.232510 3.893076 3.894106 1.097800 19 H 3.556139 2.478380 4.396646 5.069319 3.216903 20 H 4.371176 4.436103 5.071388 4.396136 3.216229 21 H 3.752280 4.970684 5.420182 5.420234 1.098318 22 O 3.346028 4.458746 4.561432 3.933683 1.450271 23 O 2.409623 2.929096 3.935024 4.561859 1.450407 16 17 18 19 20 16 C 0.000000 17 C 1.447442 0.000000 18 H 3.000585 3.000820 0.000000 19 H 1.078184 2.279880 3.961107 0.000000 20 H 2.279332 1.078392 3.961136 2.786919 0.000000 21 H 3.063903 3.064351 1.860432 3.756345 3.755117 22 O 2.319737 1.418662 2.082602 3.275061 2.057937 23 O 1.418210 2.319882 2.082615 2.057998 3.274139 21 22 23 21 H 0.000000 22 O 2.073722 0.000000 23 O 2.073756 2.327939 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): 1.9096230 1.1064436 1.0303519 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 383.7645228421 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000060 0.000001 -0.000071 Rot= 1.000000 0.000000 0.000013 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) = -0.168260195168E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.005314412 0.009794169 -0.006513766 2 6 0.005298431 -0.009768331 -0.006522937 3 6 -0.040980091 -0.008427868 -0.016440253 4 6 0.001343980 0.000234988 0.001899262 5 6 0.001342034 -0.000227971 0.001902556 6 6 -0.040910110 0.008427184 -0.016391396 7 1 0.001720858 -0.000598183 0.002017216 8 1 0.001716181 0.000600891 0.002019985 9 1 0.000165933 -0.000227923 -0.000081619 10 1 0.000167491 -0.000176020 0.000769771 11 1 0.000165227 0.000175350 0.000768028 12 1 0.000145948 0.000232153 -0.000094126 13 1 0.000435960 -0.000223567 -0.000488919 14 1 0.000436676 0.000225559 -0.000491968 15 6 0.002579942 0.000006373 -0.001511554 16 6 0.033079363 -0.018743858 0.023644809 17 6 0.033129650 0.018692019 0.023703016 18 1 0.000024147 -0.000000406 -0.000075898 19 1 -0.003102428 0.002136277 -0.002126522 20 1 -0.003088573 -0.002140566 -0.002113982 21 1 0.000224403 0.000001642 -0.000187323 22 8 0.000403286 -0.001223077 -0.001843057 23 8 0.000387281 0.001231164 -0.001841322 ------------------------------------------------------------------- Cartesian Forces: Max 0.040980091 RMS 0.011075955 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 = 0.000037115 at pt 36 Maximum DWI gradient std dev = 0.021195730 at pt 28 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.77305 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052874 -0.681160 -0.695153 2 6 0 2.051523 0.684295 -0.694176 3 6 0 1.044600 1.340970 0.095420 4 6 0 0.725232 0.769436 1.457875 5 6 0 0.726134 -0.772412 1.456540 6 6 0 1.048071 -1.341148 0.093796 7 1 0 2.672102 -1.257323 -1.374734 8 1 0 2.669742 1.262792 -1.372608 9 1 0 0.954156 2.425964 0.027355 10 1 0 -0.265362 1.155257 1.777285 11 1 0 -0.264489 -1.159955 1.773858 12 1 0 0.958178 -2.425870 0.022923 13 1 0 1.450906 -1.147632 2.204798 14 1 0 1.450697 1.144208 2.205653 15 6 0 -2.337962 -0.001568 0.376421 16 6 0 -0.554710 -0.729809 -0.938752 17 6 0 -0.554780 0.732614 -0.936119 18 1 0 -2.198244 -0.003527 1.465406 19 1 0 -0.409207 -1.381414 -1.787660 20 1 0 -0.412290 1.386219 -1.784279 21 1 0 -3.379830 -0.001452 0.028653 22 8 0 -1.678026 1.163205 -0.179296 23 8 0 -1.677015 -1.163946 -0.183448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365456 0.000000 3 C 2.393874 1.438256 0.000000 4 C 2.915886 2.529352 1.511599 0.000000 5 C 2.529496 2.916202 2.533862 1.541849 0.000000 6 C 1.437933 2.393791 2.682121 2.533674 1.511349 7 H 1.085006 2.148990 3.400183 3.990204 3.469589 8 H 2.149051 1.084953 2.191416 3.469316 3.990457 9 H 3.373933 2.181338 1.090882 2.200654 3.510581 10 H 3.854815 3.420217 2.139898 1.110026 2.191313 11 H 3.419858 3.854396 3.284128 2.191334 1.110051 12 H 2.181285 3.373834 3.768529 3.510460 2.200687 13 H 2.998279 3.481487 3.287507 2.181661 1.107237 14 H 3.479837 2.996919 2.157941 1.107215 2.181650 15 C 4.570510 4.569920 3.650082 3.338735 3.339093 16 C 2.619390 2.975224 2.813438 3.103194 2.716579 17 C 2.976017 2.617954 1.998046 2.714957 3.103331 18 H 4.816556 4.816370 3.768365 3.023945 3.023781 19 H 2.783122 3.393825 3.615373 4.055441 3.490662 20 H 3.396658 2.784133 2.378623 3.490837 4.056921 21 H 5.522696 5.521986 4.624082 4.414575 4.414995 22 O 4.193734 3.795259 2.742219 2.934456 3.493216 23 O 3.795655 4.192712 3.709389 3.493236 2.935641 6 7 8 9 10 6 C 0.000000 7 H 2.191137 0.000000 8 H 3.400097 2.520117 0.000000 9 H 3.768868 4.299279 2.501220 0.000000 10 H 3.285009 4.938063 4.306765 2.482776 0.000000 11 H 2.139686 4.306586 4.937577 4.170634 2.315215 12 H 1.090745 2.501296 4.299207 4.851838 4.171248 13 H 2.157790 3.783702 4.482581 4.214096 2.903729 14 H 3.286190 4.480887 3.782074 2.575739 1.768751 15 C 3.652338 5.453825 5.452963 4.105216 2.756145 16 C 2.002199 3.298586 3.815204 3.628904 3.318743 17 C 2.816086 3.816412 3.296840 2.464265 2.761331 18 H 3.769497 5.775697 5.775394 4.231790 2.275100 19 H 2.380159 3.111330 4.079708 4.432738 4.377696 20 H 3.619165 4.082832 3.111853 2.496049 3.572068 21 H 4.626590 6.338185 6.337126 4.967472 3.754410 22 O 3.711869 5.119731 4.509656 2.926712 2.413274 23 O 2.744879 4.510289 5.118345 4.455890 3.349021 11 12 13 14 15 11 H 0.000000 12 H 2.482585 0.000000 13 H 1.768740 2.576287 0.000000 14 H 2.904734 4.213353 2.291840 0.000000 15 C 2.755718 4.106914 4.360269 4.360371 0.000000 16 C 2.761795 2.467848 3.752197 4.173833 2.332382 17 C 3.318141 3.631091 4.174141 3.749943 2.332707 18 H 2.274176 4.232199 3.895122 3.896156 1.097914 19 H 3.571330 2.497767 4.410714 5.077850 3.210501 20 H 4.377806 4.435784 5.079826 4.410085 3.209796 21 H 3.754093 4.969522 5.420825 5.420872 1.098376 22 O 3.348130 4.457794 4.562246 3.934114 1.449495 23 O 2.413772 2.929041 3.935464 4.562671 1.449630 16 17 18 19 20 16 C 0.000000 17 C 1.462425 0.000000 18 H 3.001444 3.001700 0.000000 19 H 1.080002 2.283731 3.960009 0.000000 20 H 2.283150 1.080222 3.959985 2.767637 0.000000 21 H 3.073707 3.074174 1.860217 3.745382 3.744148 22 O 2.328543 1.421222 2.082531 3.266775 2.056159 23 O 1.420749 2.328705 2.082540 2.056241 3.265813 21 22 23 21 H 0.000000 22 O 2.072633 0.000000 23 O 2.072669 2.327155 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): 1.9130382 1.1095548 1.0327404 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 383.9244956143 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000025 0.000001 -0.000028 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) = -0.245618851850E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.005175675 0.009204839 -0.006866875 2 6 0.005150896 -0.009173478 -0.006877513 3 6 -0.047931268 -0.010543498 -0.020638912 4 6 0.001293342 0.000188200 0.001889791 5 6 0.001293743 -0.000179593 0.001899334 6 6 -0.047884970 0.010552124 -0.020599069 7 1 0.002059974 -0.000760969 0.002494621 8 1 0.002053441 0.000763931 0.002496996 9 1 0.000033791 -0.000314225 -0.000154503 10 1 0.000236287 -0.000220607 0.001035044 11 1 0.000233502 0.000219948 0.001033834 12 1 0.000012041 0.000318070 -0.000168049 13 1 0.000618083 -0.000322079 -0.000766135 14 1 0.000618746 0.000325280 -0.000770336 15 6 0.003363265 0.000006596 -0.001935183 16 6 0.039133537 -0.020364081 0.028494460 17 6 0.039158060 0.020288512 0.028544014 18 1 0.000031536 -0.000000353 -0.000098615 19 1 -0.003294250 0.002571014 -0.002165304 20 1 -0.003275488 -0.002572561 -0.002151786 21 1 0.000285311 0.000002048 -0.000244667 22 8 0.000828411 -0.001490123 -0.002226679 23 8 0.000806336 0.001501005 -0.002224469 ------------------------------------------------------------------- Cartesian Forces: Max 0.047931268 RMS 0.012971605 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 = 0.000043444 at pt 35 Maximum DWI gradient std dev = 0.016972115 at pt 38 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03071 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054546 -0.678167 -0.697467 2 6 0 2.053186 0.681313 -0.696494 3 6 0 1.027610 1.337154 0.087937 4 6 0 0.725632 0.769481 1.458460 5 6 0 0.726534 -0.772454 1.457129 6 6 0 1.031090 -1.337327 0.086323 7 1 0 2.681095 -1.260793 -1.364099 8 1 0 2.678705 1.266274 -1.361964 9 1 0 0.953835 2.424667 0.026530 10 1 0 -0.264273 1.154332 1.781950 11 1 0 -0.263412 -1.159032 1.778520 12 1 0 0.957768 -2.424554 0.022041 13 1 0 1.453826 -1.149136 2.201113 14 1 0 1.453618 1.145727 2.201950 15 6 0 -2.336712 -0.001566 0.375710 16 6 0 -0.540828 -0.736712 -0.928462 17 6 0 -0.540895 0.739487 -0.925816 18 1 0 -2.198095 -0.003528 1.464962 19 1 0 -0.422120 -1.371149 -1.796943 20 1 0 -0.425124 1.375948 -1.793498 21 1 0 -3.378541 -0.001443 0.027563 22 8 0 -1.677746 1.162799 -0.179895 23 8 0 -1.676742 -1.163537 -0.184046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359480 0.000000 3 C 2.394363 1.448194 0.000000 4 C 2.917142 2.532588 1.513862 0.000000 5 C 2.532744 2.917454 2.532939 1.541936 0.000000 6 C 1.447854 2.394241 2.674484 2.532727 1.513587 7 H 1.084627 2.147496 3.404666 3.989071 3.466715 8 H 2.147552 1.084576 2.198488 3.466423 3.989320 9 H 3.370952 2.184175 1.091741 2.200487 3.509967 10 H 3.857782 3.425938 2.138239 1.110256 2.190824 11 H 3.425591 3.857356 3.279597 2.190847 1.110283 12 H 2.184144 3.370852 3.762933 3.509849 2.200541 13 H 2.997406 3.479353 3.290716 2.182404 1.106505 14 H 3.477689 2.996021 2.164989 1.106482 2.182390 15 C 4.570848 4.570246 3.632306 3.338384 3.338744 16 C 2.606291 2.965385 2.791771 3.093531 2.701579 17 C 2.966176 2.604847 1.960894 2.699955 3.093666 18 H 4.818319 4.818121 3.754837 3.024196 3.024031 19 H 2.796953 3.398636 3.604080 4.061684 3.502403 20 H 3.401388 2.797849 2.377338 3.502466 4.063069 21 H 5.522867 5.522144 4.605394 4.414298 4.414721 22 O 4.193690 3.797177 2.724167 2.935154 3.493653 23 O 3.797591 4.192664 3.693365 3.493677 2.936347 6 7 8 9 10 6 C 0.000000 7 H 2.198203 0.000000 8 H 3.404542 2.527069 0.000000 9 H 3.763262 4.301150 2.498993 0.000000 10 H 3.280470 4.940207 4.307882 2.485767 0.000000 11 H 2.138003 4.307730 4.939717 4.170619 2.313367 12 H 1.091591 2.499117 4.301082 4.849225 4.171221 13 H 2.164823 3.772187 4.475495 4.213178 2.904053 14 H 3.289372 4.473784 3.770524 2.572532 1.768509 15 C 3.634569 5.458112 5.457228 4.103198 2.758372 16 C 1.965058 3.293210 3.816447 3.624962 3.316454 17 C 2.794408 3.817647 3.291436 2.445611 2.753291 18 H 3.755969 5.778477 5.778156 4.230825 2.276134 19 H 2.379002 3.135200 4.093937 4.430184 4.383086 20 H 3.607790 4.096997 3.135603 2.512736 3.585919 21 H 4.607916 6.343649 6.342564 4.965430 3.756642 22 O 3.695848 5.125976 4.515158 2.925772 2.418018 23 O 2.726840 4.515831 5.124586 4.454154 3.351525 11 12 13 14 15 11 H 0.000000 12 H 2.485567 0.000000 13 H 1.768499 2.573153 0.000000 14 H 2.905065 4.212455 2.294863 0.000000 15 C 2.757930 4.104820 4.360870 4.360967 0.000000 16 C 2.753737 2.449093 3.734030 4.161835 2.338056 17 C 3.315841 3.627061 4.162149 3.731760 2.338395 18 H 2.275194 4.231176 3.897545 3.898583 1.098038 19 H 3.585264 2.514449 4.421867 5.083719 3.203411 20 H 4.383103 4.433102 5.085609 4.421117 3.202683 21 H 3.756314 4.967401 5.421558 5.421598 1.098460 22 O 3.350616 4.455985 4.563001 3.934325 1.448682 23 O 2.418509 2.928015 3.935688 4.563423 1.448815 16 17 18 19 20 16 C 0.000000 17 C 1.476201 0.000000 18 H 3.002094 3.002366 0.000000 19 H 1.082063 2.286428 3.957839 0.000000 20 H 2.285827 1.082293 3.957769 2.747101 0.000000 21 H 3.083378 3.083852 1.859993 3.734346 3.733114 22 O 2.336894 1.424086 2.082459 3.257657 2.053828 23 O 1.423599 2.337064 2.082464 2.053926 3.256665 21 22 23 21 H 0.000000 22 O 2.071522 0.000000 23 O 2.071560 2.326339 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): 1.9169505 1.1129179 1.0352671 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 384.1161988154 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000011 0.000001 0.000015 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) = -0.332317394802E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.004457074 0.007773093 -0.006637753 2 6 0.004423263 -0.007738675 -0.006648258 3 6 -0.051938056 -0.012117437 -0.023773221 4 6 0.001050331 0.000112361 0.001575601 5 6 0.001052354 -0.000102077 0.001590020 6 6 -0.051933455 0.012141652 -0.023754520 7 1 0.002248178 -0.000868819 0.002869258 8 1 0.002240121 0.000871921 0.002870883 9 1 -0.000172074 -0.000423631 -0.000249962 10 1 0.000316421 -0.000241214 0.001269674 11 1 0.000313294 0.000240714 0.001269406 12 1 -0.000194551 0.000427423 -0.000263819 13 1 0.000803773 -0.000412054 -0.001072517 14 1 0.000803950 0.000416331 -0.001077230 15 6 0.004052247 0.000006224 -0.002273616 16 6 0.042781868 -0.020386701 0.031738243 17 6 0.042767239 0.020285664 0.031765617 18 1 0.000042442 -0.000000208 -0.000118001 19 1 -0.003142736 0.002872951 -0.001908239 20 1 -0.003119859 -0.002872726 -0.001893770 21 1 0.000341397 0.000002294 -0.000291861 22 8 0.001417216 -0.001685499 -0.002494945 23 8 0.001389563 0.001698414 -0.002490991 ------------------------------------------------------------------- Cartesian Forces: Max 0.051938056 RMS 0.014090679 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 = 0.000033143 at pt 35 Maximum DWI gradient std dev = 0.012600934 at pt 29 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28839 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055826 -0.675874 -0.699508 2 6 0 2.054453 0.679032 -0.698538 3 6 0 1.010655 1.333113 0.080009 4 6 0 0.725912 0.769498 1.458878 5 6 0 0.726815 -0.772468 1.457553 6 6 0 1.014129 -1.333276 0.078396 7 1 0 2.690072 -1.264402 -1.352825 8 1 0 2.687648 1.269896 -1.350685 9 1 0 0.952676 2.422999 0.025361 10 1 0 -0.262945 1.153423 1.787190 11 1 0 -0.262096 -1.158125 1.783761 12 1 0 0.956521 -2.422868 0.020818 13 1 0 1.457284 -1.150869 2.196473 14 1 0 1.457075 1.147479 2.197293 15 6 0 -2.335326 -0.001564 0.374943 16 6 0 -0.526851 -0.743060 -0.917926 17 6 0 -0.526929 0.745799 -0.915276 18 1 0 -2.197905 -0.003528 1.464477 19 1 0 -0.433299 -1.360455 -1.804244 20 1 0 -0.436214 1.365255 -1.800738 21 1 0 -3.377123 -0.001434 0.026373 22 8 0 -1.677328 1.162377 -0.180513 23 8 0 -1.676331 -1.163112 -0.184663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354907 0.000000 3 C 2.395007 1.457214 0.000000 4 C 2.918287 2.535281 1.516582 0.000000 5 C 2.535450 2.918596 2.532126 1.541967 0.000000 6 C 1.456861 2.394845 2.666392 2.531888 1.516287 7 H 1.084184 2.146866 3.408891 3.987524 3.463322 8 H 2.146917 1.084136 2.205263 3.463012 3.987770 9 H 3.368292 2.186176 1.092794 2.200104 3.509016 10 H 3.860918 3.431359 2.137478 1.110417 2.190283 11 H 3.431028 3.860487 3.275506 2.190306 1.110446 12 H 2.186167 3.368191 3.756838 3.508903 2.200180 13 H 2.995093 3.476527 3.293792 2.183292 1.105792 14 H 3.474848 2.993683 2.171783 1.105769 2.183275 15 C 4.570706 4.570091 3.614407 3.337759 3.338120 16 C 2.592766 2.955268 2.769530 3.083252 2.686157 17 C 2.956067 2.591325 1.923459 2.684544 3.083395 18 H 4.819658 4.819447 3.741419 3.024286 3.024120 19 H 2.807995 3.401618 3.590366 4.065518 3.511540 20 H 3.404288 2.808767 2.373115 3.511490 4.066811 21 H 5.522563 5.521825 4.586556 4.413764 4.414191 22 O 4.193442 3.798442 2.705971 2.935561 3.493821 23 O 3.798876 4.192411 3.677103 3.493849 2.936764 6 7 8 9 10 6 C 0.000000 7 H 2.204977 0.000000 8 H 3.408730 2.534299 0.000000 9 H 3.757152 4.302890 2.496654 0.000000 10 H 3.276364 4.942254 4.308807 2.488694 0.000000 11 H 2.137217 4.308685 4.941764 4.170383 2.311551 12 H 1.092632 2.496826 4.302828 4.845871 4.170974 13 H 2.171614 3.759012 4.467240 4.211994 2.904559 14 H 3.292425 4.465510 3.757318 2.568785 1.768245 15 C 3.616662 5.462102 5.461196 4.100203 2.761014 16 C 1.927597 3.287784 3.817364 3.619768 3.314204 17 C 2.772146 3.818567 3.285995 2.426319 2.745754 18 H 3.742540 5.780943 5.780603 4.229095 2.277444 19 H 2.374894 3.157286 4.106674 4.425258 4.387140 20 H 3.593982 4.109670 3.157555 2.526356 3.598349 21 H 4.589074 6.348868 6.347757 4.962362 3.759292 22 O 3.679573 5.132032 4.520384 2.923777 2.423306 23 O 2.708640 4.521099 5.130638 4.451514 3.354429 11 12 13 14 15 11 H 0.000000 12 H 2.488487 0.000000 13 H 1.768234 2.569478 0.000000 14 H 2.905575 4.211291 2.298348 0.000000 15 C 2.760559 4.101753 4.361509 4.361601 0.000000 16 C 2.746177 2.429689 3.715182 4.149059 2.343482 17 C 3.313588 3.621788 4.149389 3.712910 2.343825 18 H 2.276487 4.229392 3.900335 3.901374 1.098168 19 H 3.597781 2.528077 4.429895 5.086801 3.195801 20 H 4.387071 4.428053 5.088606 4.429020 3.195059 21 H 3.758955 4.964257 5.422364 5.422395 1.098564 22 O 3.353503 4.453277 4.563657 3.934294 1.447844 23 O 2.423794 2.925939 3.935670 4.564074 1.447973 16 17 18 19 20 16 C 0.000000 17 C 1.488862 0.000000 18 H 3.002528 3.002811 0.000000 19 H 1.084199 2.288086 3.954696 0.000000 20 H 2.287480 1.084434 3.954585 2.725714 0.000000 21 H 3.092857 3.093326 1.859759 3.723466 3.722246 22 O 2.344796 1.427176 2.082385 3.247890 2.051012 23 O 1.426683 2.344965 2.082387 2.051126 3.246879 21 22 23 21 H 0.000000 22 O 2.070401 0.000000 23 O 2.070441 2.325493 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): 1.9213489 1.1165318 1.0379278 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 384.3399766101 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000051 0.000001 0.000057 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) = -0.424173638005E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.003430658 0.006203978 -0.006081078 2 6 0.003390314 -0.006168115 -0.006091102 3 6 -0.053866688 -0.013212440 -0.025949349 4 6 0.000712908 0.000031424 0.001060145 5 6 0.000715468 -0.000019316 0.001077246 6 6 -0.053917480 0.013257310 -0.025961866 7 1 0.002330281 -0.000938778 0.003159675 8 1 0.002321080 0.000941892 0.003160311 9 1 -0.000414075 -0.000526507 -0.000355065 10 1 0.000401403 -0.000239413 0.001468626 11 1 0.000398125 0.000239190 0.001469669 12 1 -0.000436726 0.000530562 -0.000368907 13 1 0.000982020 -0.000484759 -0.001381965 14 1 0.000981346 0.000489888 -0.001386425 15 6 0.004653070 0.000005518 -0.002533739 16 6 0.044635045 -0.019453592 0.033783103 17 6 0.044573020 0.019324924 0.033780449 18 1 0.000057033 0.000000012 -0.000134354 19 1 -0.002778930 0.003036403 -0.001528466 20 1 -0.002753689 -0.003034495 -0.001515525 21 1 0.000392355 0.000002368 -0.000330699 22 8 0.002112514 -0.001817923 -0.002673508 23 8 0.002080950 0.001831869 -0.002667176 ------------------------------------------------------------------- Cartesian Forces: Max 0.053917480 RMS 0.014664424 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 = 0.000023767 at pt 35 Maximum DWI gradient std dev = 0.009106891 at pt 29 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54606 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056725 -0.674124 -0.701292 2 6 0 2.055339 0.677292 -0.700325 3 6 0 0.993758 1.328893 0.071722 4 6 0 0.726076 0.769491 1.459105 5 6 0 0.726979 -0.772456 1.457785 6 6 0 0.997206 -1.329038 0.070100 7 1 0 2.698980 -1.268125 -1.340886 8 1 0 2.696519 1.273631 -1.338746 9 1 0 0.950638 2.420990 0.023829 10 1 0 -0.261345 1.152582 1.792974 11 1 0 -0.260509 -1.157284 1.789552 12 1 0 0.954399 -2.420841 0.019234 13 1 0 1.461302 -1.152795 2.190841 14 1 0 1.461089 1.149425 2.191645 15 6 0 -2.333798 -0.001562 0.374124 16 6 0 -0.512849 -0.748884 -0.907173 17 6 0 -0.512954 0.751579 -0.904529 18 1 0 -2.197659 -0.003528 1.463951 19 1 0 -0.442650 -1.349497 -1.809696 20 1 0 -0.445474 1.354300 -1.806138 21 1 0 -3.375563 -0.001425 0.025082 22 8 0 -1.676750 1.161942 -0.181149 23 8 0 -1.675761 -1.162674 -0.185297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351417 0.000000 3 C 2.395731 1.465468 0.000000 4 C 2.919241 2.537436 1.519677 0.000000 5 C 2.537619 2.919547 2.531405 1.541948 0.000000 6 C 1.465108 2.395530 2.657934 2.531141 1.519367 7 H 1.083702 2.146914 3.412880 3.985497 3.459341 8 H 2.146959 1.083657 2.211757 3.459014 3.985743 9 H 3.365851 2.187520 1.093996 2.199522 3.507756 10 H 3.864151 3.436490 2.137539 1.110507 2.189728 11 H 3.436178 3.863717 3.271881 2.189750 1.110537 12 H 2.187533 3.365749 3.750309 3.507646 2.199619 13 H 2.991335 3.472887 3.296671 2.184303 1.105105 14 H 3.471196 2.989906 2.178229 1.105083 2.184283 15 C 4.570071 4.569443 3.596413 3.336845 3.337208 16 C 2.578892 2.944886 2.746863 3.072404 2.670348 17 C 2.945705 2.577469 1.885879 2.668761 3.072564 18 H 4.820555 4.820332 3.728107 3.024203 3.024036 19 H 2.816303 3.402724 3.574462 4.067075 3.518159 20 H 3.405317 2.816954 2.366093 3.518003 4.068284 21 H 5.521765 5.521011 4.567591 4.412955 4.413386 22 O 4.192913 3.799068 2.687644 2.935647 3.493697 23 O 3.799524 4.191878 3.660642 3.493729 2.936860 6 7 8 9 10 6 C 0.000000 7 H 2.211477 0.000000 8 H 3.412682 2.541758 0.000000 9 H 3.750603 4.304499 2.494221 0.000000 10 H 3.272718 4.944130 4.309441 2.491513 0.000000 11 H 2.137255 4.309350 4.943643 4.169976 2.309869 12 H 1.093825 2.494443 4.304441 4.841835 4.170556 13 H 2.178069 3.744095 4.457722 4.210541 2.905267 14 H 3.295288 4.455974 3.742376 2.564540 1.767972 15 C 3.598640 5.465738 5.464809 4.096217 2.764100 16 C 1.889949 3.282310 3.817966 3.613400 3.312041 17 C 2.749446 3.819179 3.280518 2.406425 2.738728 18 H 3.729203 5.783025 5.782665 4.226584 2.279069 19 H 2.367961 3.177459 4.117885 4.418103 4.390046 20 H 3.577975 4.120820 3.177591 2.536875 3.609460 21 H 4.570086 6.353775 6.352635 4.958237 3.762383 22 O 3.663079 5.137823 4.525261 2.920682 2.429119 23 O 2.690289 4.526021 5.136425 4.447960 3.357758 11 12 13 14 15 11 H 0.000000 12 H 2.491305 0.000000 13 H 1.767960 2.565300 0.000000 14 H 2.906283 4.209858 2.302220 0.000000 15 C 2.763632 4.097694 4.362176 4.362261 0.000000 16 C 2.739122 2.409665 3.695687 4.135539 2.348631 17 C 3.311429 3.615344 4.135897 3.693429 2.348968 18 H 2.278096 4.226828 3.903483 3.904519 1.098299 19 H 3.608976 2.538605 4.434864 5.087196 3.187858 20 H 4.389904 4.420783 5.088926 4.433873 3.187111 21 H 3.762038 4.960058 5.423230 5.423251 1.098682 22 O 3.356816 4.449656 4.564178 3.933998 1.446991 23 O 2.429608 2.922766 3.935389 4.564590 1.447116 16 17 18 19 20 16 C 0.000000 17 C 1.500465 0.000000 18 H 3.002727 3.003017 0.000000 19 H 1.086376 2.288841 3.950753 0.000000 20 H 2.288244 1.086612 3.950611 2.703801 0.000000 21 H 3.102084 3.102535 1.859518 3.712908 3.711708 22 O 2.352240 1.430419 2.082311 3.237668 2.047836 23 O 1.429927 2.352399 2.082310 2.047960 3.236649 21 22 23 21 H 0.000000 22 O 2.069280 0.000000 23 O 2.069320 2.324620 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): 1.9262308 1.1203962 1.0407249 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 384.5958653737 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000093 0.000001 0.000094 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) = -0.518238989006E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.002286684 0.004790583 -0.005366805 2 6 0.002243647 -0.004754108 -0.005376401 3 6 -0.054264315 -0.013846333 -0.027231698 4 6 0.000348808 -0.000042690 0.000423998 5 6 0.000350641 0.000056800 0.000441131 6 6 -0.054380986 0.013915783 -0.027283434 7 1 0.002331598 -0.000976143 0.003383129 8 1 0.002321711 0.000979089 0.003382589 9 1 -0.000662551 -0.000608384 -0.000459915 10 1 0.000487301 -0.000218162 0.001626901 11 1 0.000484088 0.000218298 0.001629554 12 1 -0.000685146 0.000613140 -0.000473619 13 1 0.001144475 -0.000535805 -0.001675714 14 1 0.001142663 0.000541495 -0.001679099 15 6 0.005169452 0.000004613 -0.002722033 16 6 0.045078184 -0.018000997 0.034846703 17 6 0.044963587 0.017844106 0.034807380 18 1 0.000074661 0.000000288 -0.000147715 19 1 -0.002300038 0.003087231 -0.001110970 20 1 -0.002274463 -0.003084803 -0.001100644 21 1 0.000438212 0.000002269 -0.000362616 22 8 0.002867592 -0.001895851 -0.002779928 23 8 0.002834193 0.001909580 -0.002770793 ------------------------------------------------------------------- Cartesian Forces: Max 0.054380986 RMS 0.014826135 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 = 0.000017991 at pt 35 Maximum DWI gradient std dev = 0.006692398 at pt 29 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80375 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057258 -0.672784 -0.702837 2 6 0 2.055859 0.675964 -0.701874 3 6 0 0.976927 1.324541 0.063157 4 6 0 0.726127 0.769463 1.459124 5 6 0 0.727031 -0.772423 1.457809 6 6 0 0.980327 -1.324660 0.061512 7 1 0 2.707781 -1.271944 -1.328241 8 1 0 2.705282 1.277461 -1.326104 9 1 0 0.947710 2.418691 0.021922 10 1 0 -0.259443 1.151852 1.799273 11 1 0 -0.258619 -1.156553 1.795865 12 1 0 0.951386 -2.418523 0.017276 13 1 0 1.465896 -1.154873 2.184186 14 1 0 1.465673 1.151524 2.184982 15 6 0 -2.332123 -0.001561 0.373257 16 6 0 -0.498884 -0.754219 -0.896230 17 6 0 -0.499033 0.756861 -0.893605 18 1 0 -2.197342 -0.003526 1.463382 19 1 0 -0.450153 -1.338403 -1.813469 20 1 0 -0.452886 1.343210 -1.809872 21 1 0 -3.373844 -0.001417 0.023683 22 8 0 -1.675993 1.161496 -0.181803 23 8 0 -1.675012 -1.162225 -0.185948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348749 0.000000 3 C 2.396490 1.473098 0.000000 4 C 2.919942 2.539063 1.523068 0.000000 5 C 2.539257 2.920246 2.530763 1.541887 0.000000 6 C 1.472736 2.396252 2.649204 2.530472 1.522751 7 H 1.083191 2.147483 3.416662 3.982926 3.454702 8 H 2.147522 1.083149 2.217989 3.454361 3.983174 9 H 3.363567 2.188372 1.095316 2.198772 3.506234 10 H 3.867422 3.441341 2.138348 1.110527 2.189192 11 H 3.441051 3.866992 3.268743 2.189214 1.110559 12 H 2.188406 3.363463 3.743432 3.506126 2.198889 13 H 2.986139 3.468337 3.299296 2.185416 1.104452 14 H 3.466637 2.984696 2.184251 1.104432 2.185394 15 C 4.568936 4.568296 3.578340 3.335637 3.336001 16 C 2.564740 2.934265 2.723909 3.061038 2.654185 17 C 2.935115 2.563353 1.848272 2.652642 3.061224 18 H 4.820999 4.820763 3.714886 3.023938 3.023771 19 H 2.821995 3.401972 3.556620 4.066521 3.522407 20 H 3.404494 2.822531 2.356470 3.522158 4.067659 21 H 5.520456 5.519688 4.548509 4.411860 4.412294 22 O 4.192043 3.799071 2.669190 2.935390 3.493264 23 O 3.799548 4.191004 3.644014 3.493300 2.936612 6 7 8 9 10 6 C 0.000000 7 H 2.217722 0.000000 8 H 3.416428 2.549407 0.000000 9 H 3.743702 4.305993 2.491714 0.000000 10 H 3.269550 4.945761 4.309681 2.494208 0.000000 11 H 2.138043 4.309626 4.945283 4.169469 2.308408 12 H 1.095139 2.491983 4.305940 4.837217 4.170035 13 H 2.184113 3.727349 4.446849 4.208831 2.906189 14 H 3.297904 4.445083 3.725616 2.559848 1.767710 15 C 3.580517 5.468967 5.468013 4.091254 2.767650 16 C 1.852226 3.276793 3.818271 3.605966 3.310012 17 C 2.726442 3.819504 3.275014 2.385987 2.732218 18 H 3.715941 5.784659 5.784279 4.223304 2.281047 19 H 2.358393 3.195686 4.127595 4.408904 4.391998 20 H 3.560016 4.130474 3.195682 2.544366 3.619388 21 H 4.550957 6.358310 6.357140 4.953055 3.765932 22 O 3.646398 5.143290 4.529729 2.916481 2.435440 23 O 2.671787 4.530535 5.141887 4.443516 3.361531 11 12 13 14 15 11 H 0.000000 12 H 2.494004 0.000000 13 H 1.767695 2.560670 0.000000 14 H 2.907201 4.208167 2.306397 0.000000 15 C 2.767172 4.092659 4.362859 4.362936 0.000000 16 C 2.732577 2.389076 3.675575 4.121312 2.353477 17 C 3.309412 3.607836 4.121708 3.673354 2.353797 18 H 2.280059 4.223496 3.906978 3.908009 1.098428 19 H 3.618984 2.546095 4.436911 5.085050 3.179737 20 H 4.391799 4.411472 5.086713 4.435817 3.178992 21 H 3.765581 4.954801 5.424142 5.424151 1.098811 22 O 3.360576 4.445142 4.564531 3.933426 1.446132 23 O 2.435936 2.918484 3.934831 4.564937 1.446252 16 17 18 19 20 16 C 0.000000 17 C 1.511082 0.000000 18 H 3.002677 3.002971 0.000000 19 H 1.088564 2.288814 3.946178 0.000000 20 H 2.288245 1.088797 3.946013 2.681616 0.000000 21 H 3.111004 3.111422 1.859272 3.702787 3.701614 22 O 2.359228 1.433746 2.082238 3.227153 2.044412 23 O 1.433265 2.359364 2.082235 2.044540 3.226132 21 22 23 21 H 0.000000 22 O 2.068161 0.000000 23 O 2.068200 2.323725 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): 1.9315796 1.1245104 1.0436586 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 384.8834214106 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000135 0.000001 0.000127 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) = -0.612218241785E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.001126583 0.003623564 -0.004582687 2 6 0.001085269 -0.003586863 -0.004591832 3 6 -0.053415419 -0.014026663 -0.027663920 4 6 0.000000995 -0.000104074 -0.000270112 5 6 0.000000695 0.000120388 -0.000255808 6 6 -0.053605769 0.014123758 -0.027760931 7 1 0.002270554 -0.000986472 0.003548279 8 1 0.002260532 0.000989048 0.003546395 9 1 -0.000896319 -0.000662558 -0.000556809 10 1 0.000571266 -0.000181556 0.001742465 11 1 0.000568347 0.000182104 0.001746949 12 1 -0.000918847 0.000668428 -0.000570392 13 1 0.001285173 -0.000563551 -0.001940947 14 1 0.001282006 0.000569462 -0.001942392 15 6 0.005603882 0.000003461 -0.002845280 16 6 0.044327756 -0.016262210 0.035039523 17 6 0.044157738 0.016076996 0.034959266 18 1 0.000094634 0.000000609 -0.000158253 19 1 -0.001776271 0.003048270 -0.000711571 20 1 -0.001752310 -0.003046251 -0.000705303 21 1 0.000478913 0.000002007 -0.000388575 22 8 0.003641807 -0.001924380 -0.002825196 23 8 0.003608787 0.001936484 -0.002812869 ------------------------------------------------------------------- Cartesian Forces: Max 0.053605769 RMS 0.014641391 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 = 0.000014875 at pt 35 Maximum DWI gradient std dev = 0.005125458 at pt 29 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06144 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057434 -0.671753 -0.704158 2 6 0 2.056023 0.674945 -0.703197 3 6 0 0.960169 1.320104 0.054386 4 6 0 0.726075 0.769417 1.458918 5 6 0 0.726978 -0.772371 1.457607 6 6 0 0.963497 -1.320188 0.052704 7 1 0 2.716466 -1.275857 -1.314808 8 1 0 2.713929 1.281383 -1.312680 9 1 0 0.943890 2.416159 0.019634 10 1 0 -0.257202 1.151270 1.806077 11 1 0 -0.256388 -1.155969 1.802690 12 1 0 0.947479 -2.415967 0.014935 13 1 0 1.471095 -1.157065 2.176468 14 1 0 1.470857 1.153737 2.177263 15 6 0 -2.330284 -0.001560 0.372341 16 6 0 -0.485014 -0.759099 -0.885123 17 6 0 -0.485226 0.761678 -0.882531 18 1 0 -2.196939 -0.003523 1.462767 19 1 0 -0.455859 -1.327241 -1.815773 20 1 0 -0.458510 1.332049 -1.812155 21 1 0 -3.371945 -0.001410 0.022166 22 8 0 -1.675036 1.161040 -0.182474 23 8 0 -1.674063 -1.161766 -0.186616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.397263 1.480222 0.000000 4 C 2.920339 2.540163 1.526685 0.000000 5 C 2.540367 2.920643 2.530189 1.541789 0.000000 6 C 1.479867 2.396988 2.640294 2.529873 1.526367 7 H 1.082663 2.148460 3.420276 3.979744 3.449325 8 H 2.148493 1.082625 2.223970 3.448975 3.979996 9 H 3.361406 2.188870 1.096727 2.197895 3.504503 10 H 3.870689 3.445918 2.139841 1.110480 2.188707 11 H 3.445653 3.870266 3.266116 2.188726 1.110513 12 H 2.188922 3.361297 3.736300 3.504394 2.198028 13 H 2.979484 3.462783 3.301611 2.186610 1.103839 14 H 3.461080 2.978038 2.189768 1.103821 2.186585 15 C 4.567283 4.566632 3.560193 3.334125 3.334487 16 C 2.550376 2.923430 2.700799 3.049201 2.637705 17 C 2.924322 2.549044 1.810751 2.636227 3.049425 18 H 4.820974 4.820727 3.701738 3.023486 3.023317 19 H 2.825243 3.399430 3.537099 4.064056 3.524486 20 H 3.401889 2.825676 2.344519 3.524162 4.065133 21 H 5.518610 5.517830 4.529311 4.410465 4.410901 22 O 4.190777 3.798452 2.650606 2.934770 3.492509 23 O 3.798951 4.189737 3.627249 3.492551 2.936000 6 7 8 9 10 6 C 0.000000 7 H 2.223725 0.000000 8 H 3.420008 2.557242 0.000000 9 H 3.736545 4.307406 2.489139 0.000000 10 H 3.266884 4.947077 4.309430 2.496787 0.000000 11 H 2.139519 4.309412 4.946615 4.168940 2.307242 12 H 1.096547 2.489454 4.307354 4.832130 4.169488 13 H 2.189667 3.708648 4.434503 4.206876 2.907337 14 H 3.300223 4.432723 3.706915 2.554754 1.767476 15 C 3.562294 5.471745 5.470770 4.085338 2.771694 16 C 1.814531 3.271260 3.818325 3.597584 3.308167 17 C 2.703263 3.819587 3.269512 2.365075 2.726241 18 H 3.702735 5.785785 5.785388 4.219278 2.283417 19 H 2.346450 3.212048 4.135889 4.397847 4.393209 20 H 3.540361 4.138719 3.211917 2.549013 3.628334 21 H 4.531685 6.362426 6.361229 4.946826 3.769966 22 O 3.629553 5.148392 4.533747 2.911176 2.442271 23 O 2.653129 4.534598 5.146986 4.438216 3.365777 11 12 13 14 15 11 H 0.000000 12 H 2.496589 0.000000 13 H 1.767458 2.555628 0.000000 14 H 2.908337 4.206230 2.310802 0.000000 15 C 2.771210 4.086665 4.363548 4.363614 0.000000 16 C 2.726557 2.367985 3.654871 4.106407 2.357987 17 C 3.307590 3.599378 4.106853 3.652713 2.358279 18 H 2.282415 4.219416 3.910818 3.911839 1.098551 19 H 3.628002 2.550721 4.436226 5.080534 3.171552 20 H 4.392970 4.400305 5.082142 4.435054 3.170816 21 H 3.769611 4.948491 5.425089 5.425085 1.098945 22 O 3.364813 4.439767 4.564686 3.932564 1.445271 23 O 2.442779 2.913095 3.933981 4.565085 1.445385 16 17 18 19 20 16 C 0.000000 17 C 1.520779 0.000000 18 H 3.002361 3.002653 0.000000 19 H 1.090755 2.288097 3.941119 0.000000 20 H 2.287573 1.090979 3.940940 2.659294 0.000000 21 H 3.119557 3.119925 1.859026 3.693156 3.692012 22 O 2.365756 1.437087 2.082165 3.216458 2.040843 23 O 1.436624 2.365855 2.082161 2.040969 3.215440 21 22 23 21 H 0.000000 22 O 2.067044 0.000000 23 O 2.067080 2.322810 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): 1.9373727 1.1288760 1.0467295 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 385.2020747895 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000178 0.000001 0.000155 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) = -0.704105124025E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 Calling FoFJK, ICntrl= 2147 FMM=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 0.000008245 0.002702551 -0.003771780 2 6 -0.000026618 -0.002665725 -0.003780241 3 6 -0.051444445 -0.013749947 -0.027266940 4 6 -0.000301034 -0.000149843 -0.000971390 5 6 -0.000304971 0.000168586 -0.000962832 6 6 -0.051712796 0.013876606 -0.027412701 7 1 0.002158452 -0.000972514 0.003658286 8 1 0.002148941 0.000974476 0.003654941 9 1 -0.001100323 -0.000683551 -0.000639484 10 1 0.000651032 -0.000133656 0.001814108 11 1 0.000648640 0.000134640 0.001820554 12 1 -0.001122891 0.000690923 -0.000653025 13 1 0.001399341 -0.000567275 -0.002167391 14 1 0.001394664 0.000573040 -0.002166000 15 6 0.005955594 0.000001998 -0.002908849 16 6 0.042486685 -0.014350364 0.034393021 17 6 0.042261165 0.014138201 0.034269182 18 1 0.000116297 0.000000971 -0.000166037 19 1 -0.001257121 0.002939217 -0.000361446 20 1 -0.001236396 -0.002938810 -0.000359873 21 1 0.000513954 0.000001579 -0.000408903 22 8 0.004397039 -0.001905225 -0.002814564 23 8 0.004366546 0.001914123 -0.002798636 ------------------------------------------------------------------- Cartesian Forces: Max 0.051712796 RMS 0.014135285 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 = 0.000013460 at pt 47 Maximum DWI gradient std dev = 0.004244962 at pt 29 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 = 2.31913 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057252 -0.670952 -0.705261 2 6 0 2.055831 0.674156 -0.704303 3 6 0 0.943488 1.315633 0.045481 4 6 0 0.725931 0.769356 1.458473 5 6 0 0.726831 -0.772304 1.457163 6 6 0 0.946713 -1.315670 0.043741 7 1 0 2.725043 -1.279871 -1.300465 8 1 0 2.722468 1.285403 -1.298351 9 1 0 0.939171 2.413460 0.016953 10 1 0 -0.254572 1.150872 1.813397 11 1 0 -0.253768 -1.155567 1.810039 12 1 0 0.942669 -2.413237 0.012199 13 1 0 1.476946 -1.159332 2.167617 14 1 0 1.476686 1.156027 2.168424 15 6 0 -2.328261 -0.001560 0.371372 16 6 0 -0.471297 -0.763550 -0.873875 17 6 0 -0.471593 0.766056 -0.871332 18 1 0 -2.196429 -0.003518 1.462100 19 1 0 -0.459861 -1.316028 -1.816822 20 1 0 -0.462439 1.320829 -1.813201 21 1 0 -3.369835 -0.001405 0.020509 22 8 0 -1.673853 1.160575 -0.183167 23 8 0 -1.672887 -1.161299 -0.187304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345109 0.000000 3 C 2.398041 1.486934 0.000000 4 C 2.920384 2.540727 1.530457 0.000000 5 C 2.540939 2.920688 2.529677 1.541660 0.000000 6 C 1.486594 2.397732 2.631306 2.529337 1.530149 7 H 1.082125 2.149762 3.423762 3.975867 3.443107 8 H 2.149789 1.082091 2.229701 3.442753 3.976126 9 H 3.359359 2.189136 1.098206 2.196937 3.502625 10 H 3.873914 3.450222 2.141967 1.110366 2.188301 11 H 3.449986 3.873506 3.264034 2.188318 1.110400 12 H 2.189202 3.359241 3.729019 3.502510 2.197082 13 H 2.971313 3.456112 3.303558 2.187864 1.103272 14 H 3.454414 2.969877 2.194690 1.103258 2.187837 15 C 4.565079 4.564420 3.541969 3.332294 3.332653 16 C 2.535856 2.912410 2.677655 3.036940 2.620940 17 C 2.913353 2.534603 1.773425 2.619554 3.037212 18 H 4.820448 4.820193 3.688639 3.022836 3.022666 19 H 2.826225 3.395178 3.516134 4.059862 3.524607 20 H 3.397581 2.826574 2.330527 3.524230 4.060892 21 H 5.516186 5.515395 4.509986 4.408753 4.409187 22 O 4.189059 3.797200 2.631882 2.933768 3.491416 23 O 3.797717 4.188021 3.610374 3.491466 2.935002 6 7 8 9 10 6 C 0.000000 7 H 2.229490 0.000000 8 H 3.423463 2.565276 0.000000 9 H 3.729234 4.308784 2.486501 0.000000 10 H 3.264751 4.948005 4.308578 2.499272 0.000000 11 H 2.141635 4.308597 4.947566 4.168479 2.306442 12 H 1.098027 2.486858 4.308731 4.826701 4.169002 13 H 2.194639 3.687800 4.420520 4.204689 2.908724 14 H 3.302186 4.418731 3.686088 2.549292 1.767293 15 C 3.543964 5.474029 5.473035 4.078486 2.776278 16 C 1.776967 3.265755 3.818184 3.588369 3.306571 17 C 2.680025 3.819483 3.264061 2.343767 2.720836 18 H 3.689557 5.786340 5.785928 4.214526 2.286228 19 H 2.332412 3.226692 4.142882 4.385100 4.393885 20 H 3.519243 4.145669 3.226447 2.551042 3.636524 21 H 4.512252 6.366081 6.364859 4.939547 3.774526 22 O 3.612568 5.153098 4.537275 2.904766 2.449636 23 O 2.634297 4.538169 5.151691 4.432096 3.370542 11 12 13 14 15 11 H 0.000000 12 H 2.499085 0.000000 13 H 1.767271 2.550207 0.000000 14 H 2.909703 4.204060 2.315359 0.000000 15 C 2.775790 4.079727 4.364233 4.364289 0.000000 16 C 2.721101 2.346464 3.633589 4.090843 2.362114 17 C 3.306030 3.590079 4.091349 3.631526 2.362364 18 H 2.285215 4.214605 3.915016 3.916020 1.098667 19 H 3.636254 2.552700 4.433005 5.073801 3.163375 20 H 4.393626 4.387443 5.075365 4.431783 3.162652 21 H 3.774173 4.941122 5.426063 5.426044 1.099082 22 O 3.369573 4.433563 4.564613 3.931399 1.444410 23 O 2.450165 2.906593 3.932824 4.565004 1.444517 16 17 18 19 20 16 C 0.000000 17 C 1.529608 0.000000 18 H 3.001751 3.002034 0.000000 19 H 1.092937 2.286736 3.935693 0.000000 20 H 2.286274 1.093149 3.935507 2.636860 0.000000 21 H 3.127668 3.127968 1.858782 3.684015 3.682899 22 O 2.371809 1.440364 2.082090 3.205646 2.037209 23 O 1.439931 2.371856 2.082087 2.037327 3.204635 21 22 23 21 H 0.000000 22 O 2.065922 0.000000 23 O 2.065955 2.321878 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): 1.9435877 1.1335011 1.0499413 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 385.5515702367 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000222 0.000001 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) = -0.791967821767E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001033112 0.001987100 -0.002951666 2 6 -0.001056715 -0.001950086 -0.002958899 3 6 -0.048375142 -0.013001903 -0.026040631 4 6 -0.000534675 -0.000177902 -0.001636875 5 6 -0.000543796 0.000199338 -0.001636854 6 6 -0.048720810 0.013158312 -0.026235061 7 1 0.002002445 -0.000935220 0.003711665 8 1 0.001994206 0.000936293 0.003706785 9 1 -0.001263145 -0.000667684 -0.000702451 10 1 0.000724638 -0.000078378 0.001840807 11 1 0.000723011 0.000079795 0.001849244 12 1 -0.001285892 0.000676814 -0.000716045 13 1 0.001482536 -0.000546485 -0.002345491 14 1 0.001476278 0.000551727 -0.002340359 15 6 0.006218803 0.000000070 -0.002915579 16 6 0.039581860 -0.012308022 0.032887827 17 6 0.039304929 0.012072038 0.032720981 18 1 0.000139113 0.000001359 -0.000171026 19 1 -0.000778027 0.002773704 -0.000081008 20 1 -0.000761730 -0.002775877 -0.000084595 21 1 0.000542394 0.000000998 -0.000423316 22 8 0.005094420 -0.001837085 -0.002748738 23 8 0.005068412 0.001841092 -0.002728715 ------------------------------------------------------------------- Cartesian Forces: Max 0.048720810 RMS 0.013308441 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 = 0.000013135 at pt 47 Maximum DWI gradient std dev = 0.003976602 at pt 39 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 = 2.57683 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056695 -0.670324 -0.706144 2 6 0 2.055268 0.673542 -0.705188 3 6 0 0.926887 1.311190 0.036506 4 6 0 0.725706 0.769283 1.457767 5 6 0 0.726603 -0.772222 1.456455 6 6 0 0.929975 -1.311166 0.034689 7 1 0 2.733550 -1.284008 -1.285013 8 1 0 2.730942 1.289543 -1.282920 9 1 0 0.933524 2.410666 0.013860 10 1 0 -0.251479 1.150695 1.821285 11 1 0 -0.250682 -1.155383 1.817968 12 1 0 0.936922 -2.410402 0.009048 13 1 0 1.483541 -1.161640 2.157513 14 1 0 1.483249 1.158354 2.158349 15 6 0 -2.326014 -0.001560 0.370343 16 6 0 -0.457803 -0.767585 -0.862512 17 6 0 -0.458205 0.770002 -0.860036 18 1 0 -2.195782 -0.003512 1.461369 19 1 0 -0.462276 -1.304714 -1.816837 20 1 0 -0.464796 1.309495 -1.813237 21 1 0 -3.367465 -0.001403 0.018682 22 8 0 -1.672410 1.160102 -0.183883 23 8 0 -1.671450 -1.160826 -0.188014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343867 0.000000 3 C 2.398832 1.493302 0.000000 4 C 2.920019 2.540724 1.534314 0.000000 5 C 2.540938 2.920323 2.529224 1.541506 0.000000 6 C 1.492987 2.398493 2.622359 2.528862 1.534028 7 H 1.081587 2.151341 3.427171 3.971181 3.435900 8 H 2.151362 1.081557 2.235166 3.435551 3.971452 9 H 3.357442 2.189278 1.099729 2.195949 3.500667 10 H 3.877071 3.454247 2.144700 1.110185 2.188003 11 H 3.454043 3.876685 3.262554 2.188017 1.110220 12 H 2.189353 3.357312 3.721707 3.500542 2.196100 13 H 2.961491 3.448162 3.305060 2.189159 1.102762 14 H 3.446480 2.960083 2.198890 1.102753 2.189131 15 C 4.562259 4.561597 3.523652 3.330118 3.330470 16 C 2.521232 2.901228 2.654600 3.024293 2.603929 17 C 2.902232 2.520086 1.736419 2.602664 3.024625 18 H 4.819369 4.819108 3.675560 3.021973 3.021800 19 H 2.825120 3.389290 3.493938 4.054108 3.522984 20 H 3.391645 2.825408 2.314807 3.522583 4.055103 21 H 5.513106 5.512311 4.490509 4.406696 4.407124 22 O 4.186818 3.795272 2.612995 2.932357 3.489964 23 O 3.795803 4.185786 3.593415 3.490025 2.933590 6 7 8 9 10 6 C 0.000000 7 H 2.235002 0.000000 8 H 3.426845 2.573554 0.000000 9 H 3.721892 4.310195 2.483801 0.000000 10 H 3.263207 4.948461 4.306994 2.501707 0.000000 11 H 2.144365 4.307049 4.948055 4.168195 2.306081 12 H 1.099557 2.484196 4.310138 4.821072 4.168683 13 H 2.198903 3.664489 4.404644 4.202277 2.910367 14 H 3.303721 4.402855 3.662824 2.543485 1.767188 15 C 3.525506 5.475771 5.474763 4.070688 2.781478 16 C 1.739648 3.260358 3.817933 3.578421 3.305319 17 C 2.656848 3.819276 3.258744 2.322150 2.716090 18 H 3.676375 5.786242 5.785821 4.209049 2.289552 19 H 2.316582 3.239841 4.148720 4.370784 4.394246 20 H 3.496867 4.151469 3.239502 2.550717 3.644238 21 H 4.492630 6.369229 6.367988 4.931186 3.779692 22 O 3.595462 5.157388 4.540280 2.897224 2.457607 23 O 2.615265 4.541212 5.155985 4.425178 3.375905 11 12 13 14 15 11 H 0.000000 12 H 2.501533 0.000000 13 H 1.767161 2.544425 0.000000 14 H 2.911315 4.201665 2.319994 0.000000 15 C 2.780995 4.071830 4.364913 4.364957 0.000000 16 C 2.716295 2.324591 3.611737 4.074620 2.365784 17 C 3.304827 3.580037 4.075196 3.609808 2.365978 18 H 2.288534 4.209061 3.919604 3.920585 1.098773 19 H 3.644019 2.552284 4.427429 5.064965 3.155231 20 H 4.393987 4.373005 5.066496 4.426197 3.154524 21 H 3.779344 4.932658 5.427062 5.427028 1.099220 22 O 3.374936 4.426549 4.564279 3.929916 1.443545 23 O 2.458165 2.898944 3.931344 4.564663 1.443646 16 17 18 19 20 16 C 0.000000 17 C 1.537589 0.000000 18 H 3.000800 3.001069 0.000000 19 H 1.095109 2.284717 3.929988 0.000000 20 H 2.284335 1.095303 3.929802 2.614213 0.000000 21 H 3.135231 3.135443 1.858545 3.675306 3.674217 22 O 2.377348 1.443487 2.082011 3.194727 2.033579 23 O 1.443096 2.377325 2.082010 2.033684 3.193721 21 22 23 21 H 0.000000 22 O 2.064785 0.000000 23 O 2.064813 2.320932 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): 1.9502060 1.1384045 1.0533025 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 385.9322073023 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000267 0.000001 0.000200 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) = -0.873822319789E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.001967579 0.001433727 -0.002126079 2 6 -0.001975182 -0.001396360 -0.002131207 3 6 -0.044173409 -0.011760508 -0.023970380 4 6 -0.000678181 -0.000185457 -0.002226675 5 6 -0.000693971 0.000209886 -0.002237650 6 6 -0.044588037 0.011944008 -0.024208114 7 1 0.001805268 -0.000872209 0.003702688 8 1 0.001799183 0.000872091 0.003696279 9 1 -0.001375120 -0.000610854 -0.000740359 10 1 0.000790332 -0.000019413 0.001820279 11 1 0.000789716 0.000021248 0.001830603 12 1 -0.001398117 0.000621800 -0.000754049 13 1 0.001529269 -0.000499863 -0.002464261 14 1 0.001521478 0.000504218 -0.002454520 15 6 0.006380042 -0.000002468 -0.002864489 16 6 0.035591701 -0.010142094 0.030465211 17 6 0.035274001 0.009888543 0.030260392 18 1 0.000162610 0.000001762 -0.000172844 19 1 -0.000363986 0.002559842 0.000118799 20 1 -0.000352740 -0.002565480 0.000110312 21 1 0.000562344 0.000000271 -0.000430754 22 8 0.005690157 -0.001715060 -0.002623948 23 8 0.005670221 0.001712369 -0.002599232 ------------------------------------------------------------------- Cartesian Forces: Max 0.044588037 RMS 0.012147338 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 = 0.000013529 at pt 47 Maximum DWI gradient std dev = 0.004341187 at pt 39 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83452 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055723 -0.669829 -0.706786 2 6 0 2.054297 0.673062 -0.705831 3 6 0 0.910369 1.306854 0.027532 4 6 0 0.725420 0.769202 1.456768 5 6 0 0.726309 -0.772130 1.455449 6 6 0 0.913280 -1.306753 0.025613 7 1 0 2.742058 -1.288306 -1.268140 8 1 0 2.739424 1.293837 -1.266078 9 1 0 0.926870 2.407865 0.010320 10 1 0 -0.247800 1.150788 1.829854 11 1 0 -0.247005 -1.155467 1.826591 12 1 0 0.930156 -2.407549 0.005441 13 1 0 1.491040 -1.163942 2.145948 14 1 0 1.490706 1.160673 2.146840 15 6 0 -2.323483 -0.001562 0.369235 16 6 0 -0.444627 -0.771189 -0.851068 17 6 0 -0.445162 0.773504 -0.848680 18 1 0 -2.194951 -0.003503 1.460556 19 1 0 -0.463224 -1.293184 -1.816038 20 1 0 -0.465703 1.297927 -1.812485 21 1 0 -3.364762 -0.001403 0.016637 22 8 0 -1.670654 1.159625 -0.184630 23 8 0 -1.669699 -1.160351 -0.188753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342892 0.000000 3 C 2.399653 1.499362 0.000000 4 C 2.919157 2.540076 1.538178 0.000000 5 C 2.540289 2.919463 2.528834 1.541333 0.000000 6 C 1.499085 2.399291 2.613609 2.528454 1.537924 7 H 1.081059 2.153177 3.430555 3.965512 3.427480 8 H 2.153192 1.081035 2.240321 3.427148 3.965799 9 H 3.355703 2.189407 1.101269 2.194996 3.498713 10 H 3.880129 3.457972 2.148040 1.109936 2.187849 11 H 3.457803 3.879778 3.261772 2.187860 1.109971 12 H 2.189484 3.355557 3.714521 3.498572 2.195147 13 H 2.949764 3.438675 3.306010 2.190477 1.102325 14 H 3.437027 2.948411 2.202186 1.102321 2.190446 15 C 4.558712 4.558053 3.505212 3.327554 3.327893 16 C 2.506560 2.889910 2.631770 3.011298 2.586718 17 C 2.890981 2.505552 1.699904 2.585608 3.011700 18 H 4.817633 4.817373 3.662458 3.020870 3.020691 19 H 2.822075 3.381804 3.470692 4.046920 3.519817 20 H 3.384114 2.822329 2.297676 3.519423 4.047891 21 H 5.509246 5.508454 4.470838 4.404248 4.404663 22 O 4.183950 3.792579 2.593910 2.930493 3.488118 23 O 3.793118 4.182932 3.576399 3.488196 2.931718 6 7 8 9 10 6 C 0.000000 7 H 2.240216 0.000000 8 H 3.430209 2.582145 0.000000 9 H 3.714673 4.311733 2.481048 0.000000 10 H 3.262345 4.948333 4.304505 2.504155 0.000000 11 H 2.147713 4.304592 4.947975 4.168232 2.306258 12 H 1.101110 2.481472 4.311666 4.815417 4.168672 13 H 2.202277 3.638202 4.386463 4.199643 2.912294 14 H 3.304725 4.384686 3.636624 2.537344 1.767195 15 C 3.506884 5.476899 5.475887 4.061891 2.787433 16 C 1.702736 3.255200 3.817689 3.567825 3.304554 17 C 2.633860 3.819081 3.253699 2.300324 2.712165 18 H 3.663144 5.785375 5.784953 4.202814 2.293505 19 H 2.299267 3.251777 4.153563 4.354963 4.394534 20 H 3.473407 4.156278 3.251372 2.548301 3.651817 21 H 4.472769 6.371815 6.370564 4.921658 3.785598 22 O 3.578259 5.161239 4.542723 2.888467 2.466321 23 O 2.595991 4.543683 5.159849 4.417461 3.382002 11 12 13 14 15 11 H 0.000000 12 H 2.503998 0.000000 13 H 1.767163 2.538291 0.000000 14 H 2.913195 4.199049 2.324615 0.000000 15 C 2.786960 4.062917 4.365596 4.365628 0.000000 16 C 2.712302 2.302458 3.589313 4.057715 2.368874 17 C 3.304129 3.569330 4.058371 3.587565 2.368994 18 H 2.292487 4.202748 3.924655 3.925602 1.098866 19 H 3.651638 2.549727 4.419637 5.054073 3.147104 20 H 4.394297 4.357044 5.055575 4.418441 3.146414 21 H 3.785261 4.923006 5.428101 5.428052 1.099357 22 O 3.381041 4.418718 4.563647 3.928097 1.442673 23 O 2.466919 2.890063 3.929519 4.564023 1.442767 16 17 18 19 20 16 C 0.000000 17 C 1.544695 0.000000 18 H 2.999429 2.999678 0.000000 19 H 1.097266 2.281952 3.924056 0.000000 20 H 2.281668 1.097434 3.923877 2.591114 0.000000 21 H 3.142080 3.142183 1.858323 3.666921 3.665854 22 O 2.382293 1.446334 2.081919 3.183653 2.030012 23 O 1.445998 2.382182 2.081924 2.030094 3.182647 21 22 23 21 H 0.000000 22 O 2.063612 0.000000 23 O 2.063633 2.319980 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): 1.9572168 1.1436226 1.0568307 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 386.3452849219 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000318 0.000001 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) = -0.947568920274E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.002761277 0.001000179 -0.001290039 2 6 -0.002748492 -0.000962275 -0.001291847 3 6 -0.038778200 -0.010003005 -0.021037702 4 6 -0.000706261 -0.000167780 -0.002699276 5 6 -0.000729923 0.000195510 -0.002723034 6 6 -0.039242108 0.010206514 -0.021305846 7 1 0.001566122 -0.000777590 0.003620319 8 1 0.001563184 0.000775975 0.003612520 9 1 -0.001426429 -0.000509149 -0.000747444 10 1 0.000846379 0.000039336 0.001748041 11 1 0.000847030 -0.000037111 0.001759964 12 1 -0.001449549 0.000521627 -0.000761139 13 1 0.001531534 -0.000424777 -0.002509249 14 1 0.001522443 0.000427946 -0.002494168 15 6 0.006413974 -0.000005747 -0.002749101 16 6 0.030474249 -0.007846653 0.027042647 17 6 0.030136353 0.007586331 0.026812022 18 1 0.000186302 0.000002148 -0.000170694 19 1 -0.000033736 0.002298162 0.000229210 20 1 -0.000027544 -0.002307767 0.000216581 21 1 0.000570631 -0.000000580 -0.000429084 22 8 0.006129086 -0.001529626 -0.002431389 23 8 0.006116234 0.001518332 -0.002401292 ------------------------------------------------------------------- Cartesian Forces: Max 0.039242108 RMS 0.010633113 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 = 0.000014385 at pt 47 Maximum DWI gradient std dev = 0.005493291 at pt 39 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09220 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054252 -0.669441 -0.707126 2 6 0 2.052837 0.672692 -0.706171 3 6 0 0.893947 1.302748 0.018645 4 6 0 0.725104 0.769119 1.455418 5 6 0 0.725980 -0.772034 1.454085 6 6 0 0.896637 -1.302550 0.016598 7 1 0 2.750700 -1.292816 -1.249330 8 1 0 2.748054 1.298334 -1.247308 9 1 0 0.919044 2.405178 0.006260 10 1 0 -0.243322 1.151224 1.839327 11 1 0 -0.242526 -1.155892 1.836134 12 1 0 0.922200 -2.404795 0.001305 13 1 0 1.499737 -1.166171 2.132569 14 1 0 1.499344 1.162913 2.133552 15 6 0 -2.320568 -0.001566 0.368021 16 6 0 -0.431930 -0.774309 -0.839605 17 6 0 -0.432622 0.776505 -0.837327 18 1 0 -2.193852 -0.003490 1.459631 19 1 0 -0.462831 -1.281222 -1.814679 20 1 0 -0.465287 1.285902 -1.811202 21 1 0 -3.361603 -0.001409 0.014294 22 8 0 -1.668502 1.159150 -0.185415 23 8 0 -1.667550 -1.159882 -0.189526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342134 0.000000 3 C 2.400538 1.505110 0.000000 4 C 2.917651 2.538630 1.541942 0.000000 5 C 2.538832 2.917960 2.528522 1.541153 0.000000 6 C 1.504884 2.400162 2.605300 2.528129 1.541733 7 H 1.080566 2.155286 3.433984 3.958570 3.417479 8 H 2.155295 1.080548 2.245076 3.417180 3.958880 9 H 3.354236 2.189646 1.102785 2.194165 3.496877 10 H 3.883051 3.461343 2.152027 1.109612 2.187893 11 H 3.461213 3.882748 3.261863 2.187903 1.109645 12 H 2.189719 3.354071 3.707692 3.496716 2.194307 13 H 2.935660 3.427212 3.306239 2.191788 1.101991 14 H 3.425623 2.934399 2.204289 1.101992 2.191754 15 C 4.554234 4.553590 3.486604 3.324531 3.324847 16 C 2.491917 2.878486 2.609351 2.998004 2.569392 17 C 2.879627 2.491081 1.664153 2.568475 2.998483 18 H 4.815051 4.814799 3.649274 3.019478 3.019289 19 H 2.817207 3.372708 3.446567 4.038393 3.515304 20 H 3.374970 2.817457 2.279505 3.514954 4.039346 21 H 5.504380 5.503603 4.450905 4.401333 4.401727 22 O 4.180290 3.788956 2.574569 2.928106 3.485824 23 O 3.789492 4.179297 3.559375 3.485926 2.929312 6 7 8 9 10 6 C 0.000000 7 H 2.245043 0.000000 8 H 3.433628 2.591153 0.000000 9 H 3.707810 4.313541 2.478268 0.000000 10 H 3.262338 4.947454 4.300847 2.506717 0.000000 11 H 2.151723 4.300959 4.947162 4.168801 2.307118 12 H 1.102648 2.478709 4.313461 4.809977 4.169177 13 H 2.204465 3.608074 4.365278 4.196776 2.914543 14 H 3.305035 4.363529 3.606636 2.530878 1.767368 15 C 3.488046 5.477309 5.476309 4.051959 2.794390 16 C 1.666496 3.250516 3.817639 3.556650 3.304531 17 C 2.611242 3.819080 3.249167 2.278424 2.709377 18 H 3.649797 5.783548 5.783139 4.195723 2.298282 19 H 2.280829 3.262903 4.157620 4.337619 4.395081 20 H 3.449025 4.160295 3.262467 2.544076 3.659750 21 H 4.452592 6.373753 6.372510 4.910770 3.792491 22 O 3.560998 5.164629 4.544552 2.878319 2.476041 23 O 2.576411 4.545524 5.163263 4.408906 3.389082 11 12 13 14 15 11 H 0.000000 12 H 2.506581 0.000000 13 H 1.767331 2.531803 0.000000 14 H 2.915377 4.196202 2.329084 0.000000 15 C 2.793937 4.052843 4.366310 4.366330 0.000000 16 C 2.709439 2.280193 3.566330 4.040088 2.371170 17 C 3.304192 3.558021 4.040827 3.564818 2.371202 18 H 2.297272 4.195564 3.930302 3.931204 1.098941 19 H 3.659601 2.545294 4.409725 5.041076 3.138931 20 H 4.394888 4.339532 5.042550 4.408626 3.138257 21 H 3.792173 4.911965 5.429216 5.429154 1.099490 22 O 3.388139 4.410023 4.562664 3.925922 1.441784 23 O 2.476693 2.879761 3.927324 4.563034 1.441870 16 17 18 19 20 16 C 0.000000 17 C 1.550816 0.000000 18 H 2.997502 2.997722 0.000000 19 H 1.099402 2.278238 3.917925 0.000000 20 H 2.278066 1.099539 3.917757 2.567127 0.000000 21 H 3.147936 3.147910 1.858130 3.658680 3.657629 22 O 2.386491 1.448725 2.081802 3.172311 2.026568 23 O 1.448456 2.386270 2.081815 2.026620 3.171298 21 22 23 21 H 0.000000 22 O 2.062371 0.000000 23 O 2.062382 2.319036 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): 1.9646155 1.1492208 1.0605562 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 386.7933857153 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000027 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) = -0.101099099665 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.003361241 0.000656695 -0.000433402 2 6 -0.003324593 -0.000618204 -0.000430390 3 6 -0.032146007 -0.007723304 -0.017245976 4 6 -0.000583804 -0.000116708 -0.003003625 5 6 -0.000615824 0.000147921 -0.003040694 6 6 -0.032623702 0.007933259 -0.017521352 7 1 0.001277835 -0.000638468 0.003446303 8 1 0.001279096 0.000635098 0.003437471 9 1 -0.001404926 -0.000357231 -0.000716521 10 1 0.000891282 0.000092968 0.001614811 11 1 0.000893473 -0.000090366 0.001627755 12 1 -0.001427634 0.000370449 -0.000729871 13 1 0.001475487 -0.000316142 -0.002459225 14 1 0.001465658 0.000317988 -0.002438408 15 6 0.006275646 -0.000009790 -0.002554427 16 6 0.024211560 -0.005431702 0.022528408 17 6 0.023887730 0.005182156 0.022293702 18 1 0.000209366 0.000002453 -0.000162843 19 1 0.000198426 0.001980487 0.000245791 20 1 0.000200341 -0.001994172 0.000230894 21 1 0.000561452 -0.000001507 -0.000414277 22 8 0.006333049 -0.001264454 -0.002155167 23 8 0.006327332 0.001242574 -0.002118956 ------------------------------------------------------------------- Cartesian Forces: Max 0.032623702 RMS 0.008754643 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 = 0.000015440 at pt 47 Maximum DWI gradient std dev = 0.008065577 at pt 59 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 = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34985 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052113 -0.669151 -0.707022 2 6 0 2.050726 0.672425 -0.706064 3 6 0 0.877662 1.299095 0.009976 4 6 0 0.724826 0.769049 1.453614 5 6 0 0.725681 -0.771944 1.452256 6 6 0 0.880080 -1.298777 0.007772 7 1 0 2.759699 -1.297595 -1.227707 8 1 0 2.757067 1.303085 -1.225735 9 1 0 0.909716 2.402809 0.001549 10 1 0 -0.237649 1.152133 1.850124 11 1 0 -0.236844 -1.156786 1.847024 12 1 0 0.912714 -2.402340 -0.003497 13 1 0 1.510180 -1.168185 2.116763 14 1 0 1.509708 1.164931 2.117890 15 6 0 -2.317090 -0.001572 0.366659 16 6 0 -0.420013 -0.776821 -0.828272 17 6 0 -0.420881 0.778879 -0.826125 18 1 0 -2.192323 -0.003473 1.458545 19 1 0 -0.461221 -1.268479 -1.813090 20 1 0 -0.463669 1.273060 -1.809723 21 1 0 -3.357777 -0.001422 0.011523 22 8 0 -1.665807 1.158699 -0.186245 23 8 0 -1.664856 -1.159444 -0.190340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341577 0.000000 3 C 2.401544 1.510466 0.000000 4 C 2.915212 2.536051 1.545445 0.000000 5 C 2.536231 2.915526 2.528334 1.540993 0.000000 6 C 1.510305 2.401169 2.597874 2.527937 1.545291 7 H 1.080154 2.157715 3.437546 3.949837 3.405252 8 H 2.157716 1.080143 2.249258 3.405013 3.950178 9 H 3.353220 2.190171 1.104212 2.193593 3.495351 10 H 3.885754 3.464228 2.156771 1.109203 2.188236 11 H 3.464140 3.885518 3.263161 2.188246 1.109234 12 H 2.190233 3.353036 3.701626 3.495166 2.193716 13 H 2.918302 3.412973 3.305466 2.193040 1.101823 14 H 3.411479 2.917186 2.204719 1.101828 2.193000 15 C 4.548449 4.547837 3.467766 3.320931 3.321212 16 C 2.477438 2.867019 2.587672 2.984523 2.552146 17 C 2.868219 2.476810 1.629694 2.551461 2.985076 18 H 4.811241 4.811011 3.635910 3.017709 3.017504 19 H 2.810592 3.361918 3.421785 4.028596 3.509668 20 H 3.364118 2.810873 2.260785 3.509404 4.029528 21 H 5.498098 5.497354 4.430608 4.397829 4.398186 22 O 4.175544 3.784083 2.554887 2.925079 3.482999 23 O 3.784601 4.174597 3.542447 3.483137 2.926250 6 7 8 9 10 6 C 0.000000 7 H 2.249306 0.000000 8 H 3.437195 2.600682 0.000000 9 H 3.701710 4.315843 2.475546 0.000000 10 H 3.263516 4.945534 4.295581 2.509555 0.000000 11 H 2.156509 4.295704 4.945333 4.170263 2.308921 12 H 1.104103 2.475986 4.315748 4.805153 4.170555 13 H 2.204976 3.572607 4.339838 4.193648 2.917170 14 H 3.304374 4.338148 3.571389 2.524130 1.767800 15 C 3.468924 5.476812 5.475849 4.040623 2.802817 16 C 1.631456 3.246740 3.818092 3.544973 3.305742 17 C 2.589313 3.819569 3.245587 2.256697 2.708358 18 H 3.636236 5.780417 5.780045 4.187562 2.304237 19 H 2.261757 3.273812 4.161167 4.318650 4.396418 20 H 3.423930 4.163786 3.273390 2.538350 3.668813 21 H 4.431995 6.374894 6.373685 4.898155 3.800835 22 O 3.543779 5.167507 4.545679 2.866425 2.487263 23 O 2.556435 4.546636 5.166188 4.399419 3.397617 11 12 13 14 15 11 H 0.000000 12 H 2.509446 0.000000 13 H 1.767762 2.524996 0.000000 14 H 2.917907 4.193103 2.333117 0.000000 15 C 2.802396 4.041328 4.367132 4.367141 0.000000 16 C 2.708346 2.258036 3.542886 4.021703 2.372293 17 C 3.305510 3.546174 4.022518 3.541671 2.372224 18 H 2.303246 4.187288 3.936792 3.937630 1.098994 19 H 3.668686 2.539283 4.397752 5.025798 3.130592 20 H 4.396294 4.320352 5.027230 4.396822 3.129935 21 H 3.800546 4.899155 5.430504 5.430430 1.099614 22 O 3.396703 4.400359 4.561264 3.923388 1.440869 23 O 2.487986 2.867676 3.924748 4.561633 1.440945 16 17 18 19 20 16 C 0.000000 17 C 1.555702 0.000000 18 H 2.994776 2.994962 0.000000 19 H 1.101495 2.273193 3.911592 0.000000 20 H 2.273140 1.101594 3.911439 2.541543 0.000000 21 H 3.152294 3.152123 1.857999 3.650299 3.649261 22 O 2.389652 1.450361 2.081634 3.160513 2.023337 23 O 1.450169 2.389308 2.081661 2.023350 3.159482 21 22 23 21 H 0.000000 22 O 2.061009 0.000000 23 O 2.061006 2.318146 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): 1.9723882 1.1553141 1.0645286 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 387.2805751235 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000460 0.000000 0.000263 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) = -0.106186605541 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.003674947 0.000380567 0.000455330 2 6 -0.003613150 -0.000341969 0.000464876 3 6 -0.024334830 -0.004975693 -0.012677881 4 6 -0.000258918 -0.000018812 -0.003065858 5 6 -0.000298134 0.000053222 -0.003114391 6 6 -0.024771393 0.005170085 -0.012925089 7 1 0.000923719 -0.000431300 0.003150526 8 1 0.000930136 0.000426108 0.003141410 9 1 -0.001293070 -0.000149803 -0.000637615 10 1 0.000924460 0.000133322 0.001402352 11 1 0.000928530 -0.000130305 0.001415250 12 1 -0.001314120 0.000162180 -0.000649846 13 1 0.001335077 -0.000165823 -0.002281569 14 1 0.001325740 0.000166596 -0.002255379 15 6 0.005885096 -0.000014321 -0.002251336 16 6 0.016909039 -0.002970203 0.016870005 17 6 0.016649337 0.002757377 0.016664758 18 1 0.000229831 0.000002555 -0.000145847 19 1 0.000319535 0.001583893 0.000163540 20 1 0.000318822 -0.001600862 0.000149455 21 1 0.000524114 -0.000002394 -0.000378624 22 8 0.006177650 -0.000894054 -0.001768527 23 8 0.006177478 0.000859635 -0.001725541 ------------------------------------------------------------------- Cartesian Forces: Max 0.024771393 RMS 0.006537172 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 = 0.000016248 at pt 71 Maximum DWI gradient std dev = 0.014145683 at pt 59 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 = 0.25754 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 2.048960 -0.668982 -0.706101 2 6 0 2.047631 0.672286 -0.705132 3 6 0 0.861665 1.296375 0.001786 4 6 0 0.724775 0.769029 1.451159 5 6 0 0.725597 -0.771893 1.449759 6 6 0 0.863764 -1.295915 -0.000596 7 1 0 2.769458 -1.302632 -1.201716 8 1 0 2.766891 1.308069 -1.199805 9 1 0 0.898241 2.401167 -0.004050 10 1 0 -0.229962 1.153764 1.863076 11 1 0 -0.229137 -1.158393 1.860100 12 1 0 0.901041 -2.400591 -0.009207 13 1 0 1.523470 -1.169635 2.097457 14 1 0 1.522888 1.166374 2.098812 15 6 0 -2.312719 -0.001585 0.365082 16 6 0 -0.409557 -0.778463 -0.817524 17 6 0 -0.410599 0.780370 -0.815519 18 1 0 -2.190001 -0.003450 1.457215 19 1 0 -0.458625 -1.254403 -1.811898 20 1 0 -0.461069 1.258836 -1.808673 21 1 0 -3.352887 -0.001447 0.008109 22 8 0 -1.662309 1.158341 -0.187117 23 8 0 -1.661357 -1.159111 -0.191183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341269 0.000000 3 C 2.402790 1.515169 0.000000 4 C 2.911204 2.531581 1.548391 0.000000 5 C 2.531721 2.911526 2.528413 1.540923 0.000000 6 C 1.515081 2.402442 2.592292 2.528024 1.548295 7 H 1.079938 2.160540 3.441356 3.938306 3.389597 8 H 2.160532 1.079933 2.252519 3.389456 3.938694 9 H 3.353035 2.191265 1.105413 2.193536 3.494521 10 H 3.888001 3.466258 2.162495 1.108701 2.189081 11 H 3.466213 3.887863 3.266354 2.189095 1.108729 12 H 2.191312 3.352842 3.697192 3.494314 2.193631 13 H 2.895985 3.394396 3.303184 2.194090 1.101959 14 H 3.393054 2.895096 2.202642 1.101962 2.194042 15 C 4.540605 4.540056 3.448681 3.316591 3.316815 16 C 2.463474 2.855709 2.567534 2.971256 2.535585 17 C 2.856925 2.463080 1.597781 2.535159 2.971858 18 H 4.805378 4.805194 3.622221 3.015407 3.015174 19 H 2.802407 3.349385 3.396923 4.017743 3.503370 20 H 3.351476 2.802752 2.242498 3.503234 4.018633 21 H 5.489595 5.488918 4.409857 4.393558 4.393856 22 O 4.169169 3.777333 2.534794 2.921246 3.479549 23 O 3.777806 4.168303 3.525945 3.479746 2.922358 6 7 8 9 10 6 C 0.000000 7 H 2.252644 0.000000 8 H 3.441036 2.610703 0.000000 9 H 3.697244 4.319026 2.473165 0.000000 10 H 3.266563 4.941998 4.287910 2.512969 0.000000 11 H 2.162299 4.288018 4.941927 4.173309 2.312159 12 H 1.105338 2.473575 4.318921 4.801761 4.173493 13 H 2.202950 3.529124 4.307789 4.190211 2.920212 14 H 3.302245 4.306206 3.528242 2.517325 1.768675 15 C 3.449500 5.475044 5.474167 4.027374 2.813662 16 C 1.598897 3.244764 3.819630 3.533005 3.309285 17 C 2.568863 3.821101 3.243854 2.235739 2.710521 18 H 3.622314 5.775294 5.774999 4.177884 2.312060 19 H 2.243045 3.285600 4.164718 4.297976 4.399658 20 H 3.398687 4.167232 3.285251 2.531661 3.680515 21 H 4.410880 6.374941 6.373820 4.883113 3.811572 22 O 3.526926 5.169754 4.545962 2.852112 2.500985 23 O 2.535995 4.546856 5.168527 4.388865 3.408557 11 12 13 14 15 11 H 0.000000 12 H 2.512900 0.000000 13 H 1.768642 2.518076 0.000000 14 H 2.920808 4.189711 2.336009 0.000000 15 C 2.813289 4.027850 4.368272 4.368275 0.000000 16 C 2.710456 2.236592 3.519478 4.002718 2.371523 17 C 3.309179 3.533985 4.003569 3.518621 2.371357 18 H 2.311103 4.177466 3.944586 3.945336 1.099008 19 H 3.680415 2.532219 4.383942 5.008014 3.121933 20 H 4.399624 4.299398 5.009363 4.383272 3.121295 21 H 3.811326 4.883861 5.432209 5.432129 1.099718 22 O 3.407688 4.389580 4.559379 3.920588 1.439926 23 O 2.501803 2.853116 3.921875 4.559755 1.439989 16 17 18 19 20 16 C 0.000000 17 C 1.558834 0.000000 18 H 2.990830 2.990981 0.000000 19 H 1.103498 2.266138 3.905080 0.000000 20 H 2.266190 1.103555 3.904946 2.513243 0.000000 21 H 3.154143 3.153833 1.858014 3.641302 3.640278 22 O 2.391236 1.450700 2.081357 3.148032 2.020525 23 O 1.450586 2.390768 2.081402 2.020486 3.146972 21 22 23 21 H 0.000000 22 O 2.059436 0.000000 23 O 2.059412 2.317456 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): 1.9804143 1.1620882 1.0688097 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 387.8094108556 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000582 -0.000001 0.000292 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) = -0.109833811387 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 Calling FoFJK, ICntrl= 2147 FMM=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 -0.003515372 0.000180936 0.001370275 2 6 -0.003432320 -0.000144062 0.001387792 3 6 -0.015750430 -0.002008104 -0.007664829 4 6 0.000343008 0.000145936 -0.002761795 5 6 0.000301336 -0.000109963 -0.002815216 6 6 -0.016076013 0.002157208 -0.007840165 7 1 0.000465819 -0.000111900 0.002684457 8 1 0.000477555 0.000105138 0.002676658 9 1 -0.001063582 0.000118004 -0.000495485 10 1 0.000950400 0.000143232 0.001072152 11 1 0.000956805 -0.000139604 0.001083046 12 1 -0.001080531 -0.000109062 -0.000505123 13 1 0.001056102 0.000036848 -0.001926071 14 1 0.001049777 -0.000036073 -0.001896574 15 6 0.005097122 -0.000018184 -0.001786970 16 6 0.009074009 -0.000720108 0.010200981 17 6 0.008935804 0.000576874 0.010066250 18 1 0.000241819 0.000002210 -0.000112229 19 1 0.000321401 0.001062806 -0.000007345 20 1 0.000320699 -0.001080775 -0.000015369 21 1 0.000436906 -0.000002977 -0.000306124 22 8 0.005444386 -0.000386431 -0.001229090 23 8 0.005445298 0.000338052 -0.001179225 ------------------------------------------------------------------- Cartesian Forces: Max 0.016076013 RMS 0.004123984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015524 at pt 71 Maximum DWI gradient std dev = 0.031439474 at pt 30 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 = 0.25706 NET REACTION COORDINATE UP TO THIS POINT = 3.86445 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044131 -0.668985 -0.703340 2 6 0 2.042919 0.672334 -0.702345 3 6 0 0.846551 1.295772 -0.005236 4 6 0 0.725583 0.769173 1.447770 5 6 0 0.726353 -0.771983 1.446301 6 6 0 0.848311 -1.295156 -0.007797 7 1 0 2.780005 -1.307221 -1.169712 8 1 0 2.777611 1.312568 -1.167851 9 1 0 0.883672 2.401279 -0.010759 10 1 0 -0.218668 1.156511 1.879413 11 1 0 -0.217809 -1.161102 1.876598 12 1 0 0.886230 -2.400578 -0.016043 13 1 0 1.541456 -1.169490 2.073524 14 1 0 1.540729 1.166219 2.075219 15 6 0 -2.306896 -0.001610 0.363280 16 6 0 -0.402240 -0.778780 -0.808991 17 6 0 -0.403383 0.780541 -0.807097 18 1 0 -2.186019 -0.003422 1.455571 19 1 0 -0.455643 -1.238931 -1.812384 20 1 0 -0.458046 1.243167 -1.809308 21 1 0 -3.346320 -0.001491 0.003945 22 8 0 -1.657622 1.158312 -0.187931 23 8 0 -1.656668 -1.159135 -0.191948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341320 0.000000 3 C 2.404541 1.518529 0.000000 4 C 2.904160 2.523440 1.550215 0.000000 5 C 2.523510 2.904492 2.529232 1.541158 0.000000 6 C 1.518505 2.404267 2.590930 2.528873 1.550156 7 H 1.079980 2.163415 3.445260 3.922152 3.368603 8 H 2.163403 1.079985 2.254096 3.368615 3.922601 9 H 3.354527 2.193489 1.106144 2.194554 3.495334 10 H 3.888871 3.466220 2.169329 1.108132 2.190832 11 H 3.466213 3.888872 3.272673 2.190855 1.108157 12 H 2.193520 3.354360 3.696579 3.495123 2.194614 13 H 2.866036 3.368862 3.298735 2.194455 1.102640 14 H 3.367755 2.865480 2.197034 1.102633 2.194396 15 C 4.529295 4.528869 3.429758 3.311519 3.311648 16 C 2.451112 2.845330 2.551326 2.959918 2.521926 17 C 2.846440 2.450933 1.571871 2.521729 2.960479 18 H 4.795628 4.795536 3.608094 3.012373 3.012090 19 H 2.793508 3.335855 3.374346 4.007042 3.497740 20 H 3.337721 2.793929 2.226975 3.497743 4.007820 21 H 5.477478 5.476931 4.388980 4.388502 4.388703 22 O 4.160245 3.767598 2.514589 2.916610 3.475642 23 O 3.767982 4.159534 3.511059 3.475941 2.917625 6 7 8 9 10 6 C 0.000000 7 H 2.254248 0.000000 8 H 3.445018 2.619790 0.000000 9 H 3.696605 4.323450 2.472075 0.000000 10 H 3.272718 4.935502 4.276431 2.517410 0.000000 11 H 2.169223 4.276476 4.935611 4.179226 2.317615 12 H 1.106103 2.472401 4.323360 4.801861 4.179287 13 H 2.197303 3.474414 4.265583 4.186562 2.923354 14 H 3.297994 4.264186 3.474017 2.511653 1.770286 15 C 3.430203 5.470946 5.470251 4.011672 2.828533 16 C 1.572398 3.245928 3.822822 3.521862 3.317615 17 C 2.552281 3.824160 3.245292 2.217533 2.718972 18 H 3.607933 5.766576 5.766437 4.166019 2.322833 19 H 2.227104 3.299561 4.168873 4.276768 4.407229 20 H 3.375662 4.171155 3.299357 2.525116 3.697496 21 H 4.389605 6.372931 6.372000 4.864808 3.826298 22 O 3.511645 5.170616 4.544813 2.834525 2.518830 23 O 2.515419 4.545549 5.169577 4.377522 3.423535 11 12 13 14 15 11 H 0.000000 12 H 2.517398 0.000000 13 H 1.770273 2.512209 0.000000 14 H 2.923753 4.186142 2.335709 0.000000 15 C 2.828221 4.011857 4.370206 4.370215 0.000000 16 C 2.718928 2.217917 3.498500 3.984572 2.367684 17 C 3.317624 3.522555 3.985348 3.498008 2.367468 18 H 2.321925 4.165420 3.954195 3.954829 1.098960 19 H 3.697460 2.525251 4.369613 4.988357 3.113137 20 H 4.407281 4.277821 4.989520 4.369276 3.112533 21 H 3.826108 4.865233 5.434863 5.434792 1.099783 22 O 3.422721 4.377948 4.557076 3.918081 1.439031 23 O 2.519761 2.835217 3.919244 4.557484 1.439075 16 17 18 19 20 16 C 0.000000 17 C 1.559322 0.000000 18 H 2.985178 2.985306 0.000000 19 H 1.105165 2.256458 3.898746 0.000000 20 H 2.256550 1.105187 3.898629 2.482101 0.000000 21 H 3.151610 3.151228 1.858365 3.631298 3.630315 22 O 2.390402 1.448859 2.080848 3.135343 2.018674 23 O 1.448793 2.389869 2.080914 2.018575 3.134263 21 22 23 21 H 0.000000 22 O 2.057586 0.000000 23 O 2.057531 2.317450 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): 1.9879227 1.1696962 1.0733615 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 388.3591739221 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000756 -0.000002 0.000321 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) = -0.111998707123 A.U. after 12 cycles NFock= 11 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= 2147 FMM=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 -0.002618320 0.000080187 0.002198186 2 6 -0.002530664 -0.000049619 0.002223472 3 6 -0.007796639 0.000336737 -0.003227254 4 6 0.001220173 0.000378855 -0.001922431 5 6 0.001187157 -0.000345953 -0.001965774 6 6 -0.007967969 -0.000255799 -0.003307650 7 1 -0.000080630 0.000309033 0.001976821 8 1 -0.000067187 -0.000317119 0.001974044 9 1 -0.000693228 0.000400494 -0.000276613 10 1 0.000981643 0.000083890 0.000571292 11 1 0.000990777 -0.000079178 0.000576999 12 1 -0.000702505 -0.000397594 -0.000281570 13 1 0.000555902 0.000269214 -0.001349950 14 1 0.000556866 -0.000266125 -0.001322924 15 6 0.003690905 -0.000018008 -0.001090751 16 6 0.002403490 0.000616062 0.003475754 17 6 0.002400142 -0.000669679 0.003432112 18 1 0.000229532 0.000001065 -0.000050547 19 1 0.000202167 0.000365109 -0.000249215 20 1 0.000204275 -0.000378325 -0.000245901 21 1 0.000268273 -0.000002656 -0.000168364 22 8 0.003786394 0.000227897 -0.000512115 23 8 0.003779444 -0.000288487 -0.000457619 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967969 RMS 0.002003233 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 = 0.000008366 at pt 76 Maximum DWI gradient std dev = 0.082620767 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044085 -0.668501 -0.703345 2 6 0 2.042879 0.671852 -0.702349 3 6 0 0.845773 1.295681 -0.005440 4 6 0 0.725721 0.769231 1.447686 5 6 0 0.726489 -0.772040 1.446212 6 6 0 0.847540 -1.295069 -0.007996 7 1 0 2.775500 -1.305212 -1.173342 8 1 0 2.773129 1.310543 -1.171483 9 1 0 0.884429 2.402132 -0.010124 10 1 0 -0.218774 1.156711 1.876933 11 1 0 -0.217901 -1.161300 1.874108 12 1 0 0.887029 -2.401444 -0.015383 13 1 0 1.539277 -1.168620 2.075080 14 1 0 1.538564 1.165344 2.076796 15 6 0 -2.306747 -0.001610 0.363191 16 6 0 -0.401468 -0.779011 -0.808449 17 6 0 -0.402598 0.780779 -0.806551 18 1 0 -2.185914 -0.003422 1.455604 19 1 0 -0.453010 -1.242349 -1.810011 20 1 0 -0.455438 1.246578 -1.806933 21 1 0 -3.346541 -0.001495 0.004480 22 8 0 -1.657526 1.158279 -0.188010 23 8 0 -1.656574 -1.159105 -0.192025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340354 0.000000 3 C 2.404379 1.519180 0.000000 4 C 2.903807 2.523299 1.550206 0.000000 5 C 2.523366 2.904139 2.529228 1.541272 0.000000 6 C 1.519150 2.404109 2.590752 2.528870 1.550140 7 H 1.077620 2.160405 3.442744 3.921058 3.368201 8 H 2.160388 1.077626 2.252682 3.368226 3.921507 9 H 3.354720 2.194322 1.107135 2.194713 3.495887 10 H 3.887128 3.464514 2.167003 1.107458 2.190690 11 H 3.464491 3.887121 3.271217 2.190710 1.107471 12 H 2.194347 3.354558 3.697369 3.495679 2.194764 13 H 2.867855 3.369727 3.298832 2.193345 1.101533 14 H 3.368638 2.867318 2.198330 1.101544 2.193299 15 C 4.529015 4.528594 3.428882 3.311523 3.311648 16 C 2.450304 2.844484 2.550447 2.959350 2.521078 17 C 2.845579 2.450118 1.570138 2.520877 2.959903 18 H 4.795444 4.795357 3.607415 3.012420 3.012135 19 H 2.790966 3.334747 3.374153 4.006052 3.495054 20 H 3.336623 2.791416 2.222822 3.495074 4.006835 21 H 5.477660 5.477120 4.388423 4.388642 4.388839 22 O 4.159882 3.767512 2.513705 2.916629 3.475679 23 O 3.767892 4.159181 3.510346 3.475983 2.917641 6 7 8 9 10 6 C 0.000000 7 H 2.252812 0.000000 8 H 3.442500 2.615757 0.000000 9 H 3.697385 4.321298 2.471337 0.000000 10 H 3.271269 4.932637 4.274106 2.515773 0.000000 11 H 2.166882 4.274121 4.932737 4.178937 2.318013 12 H 1.107104 2.471622 4.321202 4.803579 4.179009 13 H 2.198567 3.478383 4.267178 4.186546 2.921843 14 H 3.298106 4.265800 3.478009 2.512523 1.768688 15 C 3.429335 5.467133 5.466453 4.012598 2.827145 16 C 1.570688 3.240858 3.817865 3.522857 3.315369 17 C 2.551407 3.819188 3.240226 2.217999 2.715917 18 H 3.607259 5.763822 5.763696 4.166780 2.322298 19 H 2.222941 3.291288 4.163286 4.279085 4.404987 20 H 3.375484 4.165577 3.291130 2.521720 3.692554 21 H 4.389055 6.369170 6.368257 4.866080 3.824977 22 O 3.510936 5.166370 4.541046 2.835550 2.516744 23 O 2.514545 4.541763 5.165343 4.378606 3.422113 11 12 13 14 15 11 H 0.000000 12 H 2.515751 0.000000 13 H 1.768649 2.513029 0.000000 14 H 2.922247 4.186130 2.333965 0.000000 15 C 2.826840 4.012819 4.368566 4.368597 0.000000 16 C 2.715871 2.218438 3.497575 3.983576 2.367948 17 C 3.315376 3.523582 3.984323 3.497098 2.367744 18 H 2.321401 4.166208 3.952023 3.952674 1.099076 19 H 3.692504 2.521884 4.366758 4.987045 3.114254 20 H 4.405039 4.280179 4.988195 4.366463 3.113640 21 H 3.824794 4.866545 5.433304 5.433255 1.099930 22 O 3.421301 4.379062 4.555830 3.917191 1.438977 23 O 2.517675 2.836287 3.918331 4.556261 1.439022 16 17 18 19 20 16 C 0.000000 17 C 1.559791 0.000000 18 H 2.985251 2.985387 0.000000 19 H 1.104747 2.258875 3.898992 0.000000 20 H 2.258958 1.104774 3.898871 2.488929 0.000000 21 H 3.152592 3.152225 1.858176 3.633816 3.632819 22 O 2.390757 1.449118 2.080916 3.137636 2.018346 23 O 1.449048 2.390240 2.080981 2.018261 3.136553 21 22 23 21 H 0.000000 22 O 2.057888 0.000000 23 O 2.057830 2.317388 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): 1.9881955 1.1701340 1.0736545 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 388.4058168053 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000076 -0.000001 -0.000028 Rot= 1.000000 0.000000 -0.000013 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) = -0.111973489972 A.U. after 9 cycles NFock= 8 Conv=0.82D-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= 2147 FMM=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 -0.003720436 -0.000709810 0.002401185 2 6 -0.003636325 0.000737578 0.002427689 3 6 -0.006631046 0.000796959 -0.002569041 4 6 0.000869723 0.000144839 -0.002232600 5 6 0.000836739 -0.000106700 -0.002278391 6 6 -0.006812201 -0.000716339 -0.002657086 7 1 0.000877808 -0.000505220 0.001652358 8 1 0.000888051 0.000500345 0.001651663 9 1 -0.000765360 -0.000054646 -0.000335545 10 1 0.000626550 0.000141604 0.000892436 11 1 0.000629800 -0.000139153 0.000900272 12 1 -0.000778588 0.000063189 -0.000341873 13 1 0.001008374 0.000001100 -0.001233714 14 1 0.001001959 -0.000000526 -0.001213371 15 6 0.003647335 -0.000018013 -0.001024716 16 6 0.001892268 0.000798464 0.003308843 17 6 0.001873337 -0.000862144 0.003257702 18 1 0.000246624 0.000001212 -0.000092117 19 1 -0.000028712 0.000591238 -0.000627193 20 1 -0.000023644 -0.000603347 -0.000622950 21 1 0.000363365 -0.000002187 -0.000198140 22 8 0.003819826 0.000165442 -0.000559123 23 8 0.003814552 -0.000223885 -0.000506287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006812201 RMS 0.001899406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000239509 Magnitude of corrector gradient = 0.0172091274 Magnitude of analytic gradient = 0.0157776499 Magnitude of difference = 0.0040074237 Angle between gradients (degrees)= 13.0432 Pt 16 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012704 at pt 35 Maximum DWI gradient std dev = 0.058032609 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044027 -0.669096 -0.703294 2 6 0 2.042816 0.672444 -0.702297 3 6 0 0.846951 1.295852 -0.004902 4 6 0 0.725694 0.769203 1.447690 5 6 0 0.726465 -0.772014 1.446218 6 6 0 0.848724 -1.295242 -0.007454 7 1 0 2.779658 -1.307245 -1.168818 8 1 0 2.777270 1.312579 -1.166961 9 1 0 0.883861 2.401687 -0.010460 10 1 0 -0.218131 1.156529 1.878609 11 1 0 -0.217255 -1.161121 1.875786 12 1 0 0.886434 -2.400991 -0.015735 13 1 0 1.540637 -1.169259 2.073450 14 1 0 1.539922 1.165990 2.075168 15 6 0 -2.306836 -0.001610 0.363209 16 6 0 -0.402534 -0.778552 -0.809043 17 6 0 -0.403666 0.780324 -0.807145 18 1 0 -2.185957 -0.003423 1.455539 19 1 0 -0.456095 -1.239686 -1.813563 20 1 0 -0.458481 1.243925 -1.810439 21 1 0 -3.346377 -0.001490 0.004104 22 8 0 -1.657609 1.158286 -0.187993 23 8 0 -1.656659 -1.159110 -0.192008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341541 0.000000 3 C 2.404529 1.518252 0.000000 4 C 2.904038 2.523216 1.549867 0.000000 5 C 2.523285 2.904369 2.529099 1.541218 0.000000 6 C 1.518224 2.404257 2.591096 2.528738 1.549799 7 H 1.079398 2.163272 3.444731 3.921290 3.367564 8 H 2.163253 1.079401 2.253173 3.367584 3.921739 9 H 3.354953 2.193649 1.106465 2.194590 3.495578 10 H 3.887993 3.465155 2.168278 1.107483 2.190548 11 H 3.465133 3.887981 3.272040 2.190564 1.107493 12 H 2.193677 3.354786 3.697070 3.495366 2.194644 13 H 2.865985 3.368802 3.298109 2.193933 1.101862 14 H 3.367717 2.865451 2.196308 1.101878 2.193890 15 C 4.529125 4.528700 3.430057 3.311569 3.311698 16 C 2.451291 2.845439 2.551668 2.959947 2.522079 17 C 2.846542 2.451102 1.572707 2.521876 2.960506 18 H 4.795461 4.795370 3.608260 3.012428 3.012145 19 H 2.794438 3.337021 3.376113 4.008495 3.499048 20 H 3.338857 2.794826 2.228635 3.499005 4.009230 21 H 5.477460 5.476915 4.389440 4.388584 4.388786 22 O 4.160164 3.767452 2.515009 2.916673 3.475703 23 O 3.767838 4.159459 3.511398 3.476005 2.917689 6 7 8 9 10 6 C 0.000000 7 H 2.253312 0.000000 8 H 3.444485 2.619826 0.000000 9 H 3.697097 4.323426 2.471568 0.000000 10 H 3.272093 4.933937 4.274608 2.516622 0.000000 11 H 2.168154 4.274629 4.934033 4.178993 2.317652 12 H 1.106423 2.471877 4.323330 4.802682 4.179061 13 H 2.196537 3.473688 4.264861 4.186370 2.922416 14 H 3.297383 4.263483 3.473316 2.511416 1.769032 15 C 3.430515 5.470302 5.469611 4.011984 2.828499 16 C 1.573265 3.245813 3.822576 3.522282 3.316928 17 C 2.552638 3.823912 3.245168 2.218389 2.718314 18 H 3.608107 5.765807 5.765673 4.166232 2.323104 19 H 2.228827 3.300055 4.169748 4.278582 4.408016 20 H 3.377412 4.172013 3.299828 2.526306 3.697903 21 H 4.390080 6.372523 6.371595 4.865223 3.826317 22 O 3.511994 5.170125 4.544264 2.834896 2.518520 23 O 2.515857 4.544998 5.169091 4.377954 3.423303 11 12 13 14 15 11 H 0.000000 12 H 2.516597 0.000000 13 H 1.768989 2.511939 0.000000 14 H 2.922819 4.185962 2.335250 0.000000 15 C 2.828198 4.012182 4.369368 4.369398 0.000000 16 C 2.718270 2.218803 3.498189 3.984100 2.367314 17 C 3.316938 3.522989 3.984848 3.497714 2.367110 18 H 2.322210 4.165642 3.953288 3.953940 1.098999 19 H 3.697906 2.526500 4.370442 4.989348 3.113906 20 H 4.408026 4.279623 4.990443 4.370084 3.113281 21 H 3.826139 4.865664 5.434039 5.433989 1.099819 22 O 3.422492 4.378388 4.556354 3.917418 1.438985 23 O 2.519456 2.835606 3.918559 4.556787 1.439029 16 17 18 19 20 16 C 0.000000 17 C 1.558877 0.000000 18 H 2.984921 2.985057 0.000000 19 H 1.106605 2.257447 3.899717 0.000000 20 H 2.257507 1.106584 3.899572 2.483614 0.000000 21 H 3.151387 3.151017 1.858291 3.631910 3.630919 22 O 2.390032 1.448647 2.080845 3.136300 2.019300 23 O 1.448580 2.389517 2.080909 2.019228 3.135207 21 22 23 21 H 0.000000 22 O 2.057649 0.000000 23 O 2.057594 2.317400 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): 1.9879230 1.1697076 1.0733413 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 388.3597291908 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000085 0.000001 0.000030 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) = -0.111983831739 A.U. after 9 cycles NFock= 8 Conv=0.10D-07 -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= 2147 FMM=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 -0.002679718 0.000455010 0.002322141 2 6 -0.002593322 -0.000426303 0.002345595 3 6 -0.008184848 0.000416839 -0.003609851 4 6 0.001183977 0.000195197 -0.002089120 5 6 0.001150147 -0.000155408 -0.002136774 6 6 -0.008369068 -0.000331702 -0.003704266 7 1 0.000128601 0.000173946 0.001800955 8 1 0.000141416 -0.000179892 0.001798830 9 1 -0.000708679 0.000226777 -0.000292985 10 1 0.000667260 0.000168074 0.000739514 11 1 0.000669470 -0.000165994 0.000747866 12 1 -0.000719108 -0.000223477 -0.000298349 13 1 0.000875810 0.000135953 -0.001120694 14 1 0.000867603 -0.000136706 -0.001102378 15 6 0.003583235 -0.000017891 -0.001005622 16 6 0.002714968 0.000121219 0.003032798 17 6 0.002701075 -0.000189570 0.003000773 18 1 0.000233558 0.000001242 -0.000062990 19 1 0.000274646 0.000666144 0.000397506 20 1 0.000275499 -0.000672627 0.000379796 21 1 0.000288418 -0.000002407 -0.000175492 22 8 0.003751196 0.000261641 -0.000509561 23 8 0.003747863 -0.000320065 -0.000457692 ------------------------------------------------------------------- Cartesian Forces: Max 0.008369068 RMS 0.002057100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000382891 Magnitude of corrector gradient = 0.0157227069 Magnitude of analytic gradient = 0.0170875565 Magnitude of difference = 0.0049170654 Angle between gradients (degrees)= 16.5703 Pt 16 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006590 at pt 15 Maximum DWI gradient std dev = 0.091204001 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044122 -0.668389 -0.703398 2 6 0 2.042915 0.671740 -0.702402 3 6 0 0.845698 1.295626 -0.005473 4 6 0 0.725724 0.769234 1.447705 5 6 0 0.726492 -0.772043 1.446231 6 6 0 0.847463 -1.295013 -0.008031 7 1 0 2.775235 -1.305097 -1.173474 8 1 0 2.772866 1.310428 -1.171616 9 1 0 0.884356 2.402122 -0.010161 10 1 0 -0.218819 1.156754 1.876884 11 1 0 -0.217943 -1.161345 1.874065 12 1 0 0.886956 -2.401432 -0.015419 13 1 0 1.539294 -1.168595 2.075190 14 1 0 1.538574 1.165318 2.076914 15 6 0 -2.306782 -0.001610 0.363193 16 6 0 -0.401448 -0.778988 -0.808451 17 6 0 -0.402577 0.780756 -0.806553 18 1 0 -2.185930 -0.003422 1.455613 19 1 0 -0.451967 -1.243319 -1.809028 20 1 0 -0.454431 1.247531 -1.805985 21 1 0 -3.346609 -0.001495 0.004546 22 8 0 -1.657551 1.158264 -0.188027 23 8 0 -1.656599 -1.159089 -0.192041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340130 0.000000 3 C 2.404303 1.519300 0.000000 4 C 2.903821 2.523383 1.550230 0.000000 5 C 2.523450 2.904153 2.529212 1.541278 0.000000 6 C 1.519271 2.404033 2.590641 2.528854 1.550165 7 H 1.077449 2.160112 3.442543 3.920960 3.368138 8 H 2.160096 1.077456 2.252572 3.368164 3.921410 9 H 3.354649 2.194466 1.107180 2.194735 3.495901 10 H 3.887146 3.464592 2.166968 1.107486 2.190738 11 H 3.464572 3.887141 3.271193 2.190759 1.107500 12 H 2.194490 3.354486 3.697302 3.495691 2.194785 13 H 2.868032 3.369791 3.298882 2.193357 1.101585 14 H 3.368708 2.867504 2.198498 1.101595 2.193309 15 C 4.529081 4.528660 3.428830 3.311565 3.311690 16 C 2.450322 2.844427 2.550327 2.959349 2.521088 17 C 2.845522 2.450135 1.570035 2.520887 2.959902 18 H 4.795503 4.795415 3.607363 3.012438 3.012153 19 H 2.789878 3.334143 3.373869 4.005451 3.493935 20 H 3.336048 2.790371 2.221372 3.494000 4.006266 21 H 5.477765 5.477225 4.388401 4.388693 4.388890 22 O 4.159886 3.767591 2.513653 2.916669 3.475708 23 O 3.767971 4.159184 3.510260 3.476012 2.917681 6 7 8 9 10 6 C 0.000000 7 H 2.252702 0.000000 8 H 3.442300 2.615526 0.000000 9 H 3.697320 4.321133 2.471284 0.000000 10 H 3.271242 4.932520 4.274008 2.515725 0.000000 11 H 2.166851 4.274024 4.932624 4.178955 2.318101 12 H 1.107148 2.471567 4.321036 4.803558 4.179024 13 H 2.198732 3.478506 4.267201 4.186604 2.921906 14 H 3.298160 4.265830 3.478143 2.512681 1.768761 15 C 3.429280 5.466930 5.466252 4.012566 2.827129 16 C 1.570584 3.240578 3.817566 3.522785 3.315339 17 C 2.551285 3.818888 3.239947 2.217941 2.715874 18 H 3.607206 5.763646 5.763522 4.166748 2.322284 19 H 2.221437 3.289769 4.162627 4.279126 4.404618 20 H 3.375218 4.164940 3.289654 2.520002 3.691514 21 H 4.389031 6.368994 6.368082 4.866072 3.824953 22 O 3.510850 5.166125 4.540836 2.835508 2.516706 23 O 2.514491 4.541551 5.165098 4.378556 3.422104 11 12 13 14 15 11 H 0.000000 12 H 2.515704 0.000000 13 H 1.768725 2.513182 0.000000 14 H 2.922304 4.186188 2.333914 0.000000 15 C 2.826830 4.012787 4.368649 4.368675 0.000000 16 C 2.715835 2.218380 3.497665 3.983633 2.367987 17 C 3.315352 3.523508 3.984379 3.497189 2.367784 18 H 2.321391 4.166175 3.952062 3.952707 1.099087 19 H 3.691431 2.520113 4.365531 4.986414 3.114599 20 H 4.404700 4.280231 4.987597 4.365287 3.113983 21 H 3.824775 4.866535 5.433391 5.433339 1.099940 22 O 3.421298 4.379012 4.555902 3.917297 1.438976 23 O 2.517644 2.836244 3.918439 4.556331 1.439021 16 17 18 19 20 16 C 0.000000 17 C 1.559746 0.000000 18 H 2.985274 2.985411 0.000000 19 H 1.104224 2.259265 3.898956 0.000000 20 H 2.259349 1.104279 3.898845 2.490853 0.000000 21 H 3.152687 3.152320 1.858165 3.634575 3.633563 22 O 2.390746 1.449154 2.080926 3.138261 2.018231 23 O 1.449083 2.390230 2.080991 2.018138 3.137171 21 22 23 21 H 0.000000 22 O 2.057922 0.000000 23 O 2.057864 2.317357 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): 1.9882535 1.1701391 1.0736636 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 388.4101441340 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000075 -0.000001 -0.000013 Rot= 1.000000 0.000001 -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) = -0.111965878363 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.003826481 -0.000971229 0.002448875 2 6 -0.003741745 0.000999201 0.002475553 3 6 -0.006514051 0.000797132 -0.002449561 4 6 0.000871624 0.000152992 -0.002226753 5 6 0.000839554 -0.000115323 -0.002272626 6 6 -0.006692967 -0.000715938 -0.002533613 7 1 0.000948406 -0.000565108 0.001620051 8 1 0.000958045 0.000560003 0.001619704 9 1 -0.000758652 -0.000077789 -0.000335313 10 1 0.000640712 0.000133788 0.000893357 11 1 0.000644354 -0.000131273 0.000900812 12 1 -0.000772024 0.000085698 -0.000341656 13 1 0.000987324 0.000005525 -0.001258843 14 1 0.000981521 -0.000004555 -0.001238616 15 6 0.003655209 -0.000018106 -0.001026511 16 6 0.001907261 0.000824862 0.003487695 17 6 0.001885572 -0.000885643 0.003425498 18 1 0.000248229 0.000001207 -0.000096251 19 1 -0.000138345 0.000584298 -0.000907897 20 1 -0.000129575 -0.000599192 -0.000890183 21 1 0.000370556 -0.000002161 -0.000201469 22 8 0.003820821 0.000158556 -0.000572570 23 8 0.003814652 -0.000216948 -0.000519684 ------------------------------------------------------------------- Cartesian Forces: Max 0.006692967 RMS 0.001907890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000405562 Magnitude of corrector gradient = 0.0175363051 Magnitude of analytic gradient = 0.0158481211 Magnitude of difference = 0.0049645116 Angle between gradients (degrees)= 16.0985 Pt 16 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011747 at pt 35 Maximum DWI gradient std dev = 0.068854880 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044050 -0.669215 -0.703305 2 6 0 2.042837 0.672563 -0.702308 3 6 0 0.847156 1.295866 -0.004808 4 6 0 0.725685 0.769198 1.447712 5 6 0 0.726456 -0.772010 1.446240 6 6 0 0.848930 -1.295257 -0.007358 7 1 0 2.780107 -1.307453 -1.168277 8 1 0 2.777716 1.312788 -1.166421 9 1 0 0.883871 2.401631 -0.010464 10 1 0 -0.218088 1.156487 1.878769 11 1 0 -0.217212 -1.161080 1.875945 12 1 0 0.886441 -2.400935 -0.015740 13 1 0 1.540726 -1.169340 2.073317 14 1 0 1.540013 1.166072 2.075034 15 6 0 -2.306873 -0.001610 0.363224 16 6 0 -0.402656 -0.778508 -0.809112 17 6 0 -0.403790 0.780281 -0.807216 18 1 0 -2.185972 -0.003423 1.455537 19 1 0 -0.456862 -1.239235 -1.814593 20 1 0 -0.459219 1.243482 -1.811430 21 1 0 -3.346367 -0.001490 0.004053 22 8 0 -1.657638 1.158290 -0.187984 23 8 0 -1.656688 -1.159114 -0.192000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341779 0.000000 3 C 2.404579 1.518114 0.000000 4 C 2.904134 2.523255 1.549822 0.000000 5 C 2.523324 2.904464 2.529076 1.541209 0.000000 6 C 1.518085 2.404306 2.591125 2.528713 1.549753 7 H 1.079503 2.163598 3.444885 3.921291 3.367474 8 H 2.163579 1.079506 2.253152 3.367493 3.921740 9 H 3.355017 2.193520 1.106388 2.194569 3.495535 10 H 3.888131 3.465246 2.168418 1.107479 2.190513 11 H 3.465223 3.888117 3.272109 2.190528 1.107489 12 H 2.193549 3.354850 3.697026 3.495322 2.194625 13 H 2.865849 3.368801 3.298012 2.193993 1.101876 14 H 3.367714 2.865312 2.196051 1.101895 2.193950 15 C 4.529207 4.528780 3.430276 3.311596 3.311726 16 C 2.451431 2.845602 2.551855 2.960034 2.522212 17 C 2.846710 2.451243 1.573070 2.522010 2.960596 18 H 4.795515 4.795423 3.608410 3.012433 3.012151 19 H 2.795432 3.337760 3.376762 4.009345 3.500225 20 H 3.339567 2.795780 2.230076 3.500135 4.010044 21 H 5.477482 5.476934 4.389628 4.388589 4.388792 22 O 4.160268 3.767490 2.515248 2.916697 3.475724 23 O 3.767877 4.159561 3.511581 3.476024 2.917715 6 7 8 9 10 6 C 0.000000 7 H 2.253292 0.000000 8 H 3.444639 2.620243 0.000000 9 H 3.697054 4.323604 2.471531 0.000000 10 H 3.272163 4.934031 4.274629 2.516724 0.000000 11 H 2.168292 4.274649 4.934126 4.178975 2.317569 12 H 1.106346 2.471844 4.323508 4.802569 4.179043 13 H 2.196279 3.473193 4.264622 4.186339 2.922455 14 H 3.297285 4.263241 3.472818 2.511261 1.769048 15 C 3.430736 5.470657 5.469963 4.011989 2.828620 16 C 1.573629 3.246346 3.823082 3.522254 3.317074 17 C 2.552829 3.824421 3.245700 2.218481 2.718553 18 H 3.608258 5.766006 5.765871 4.166218 2.323162 19 H 2.230320 3.301566 4.170784 4.278826 4.408789 20 H 3.378036 4.173026 3.301301 2.527583 3.699092 21 H 4.390271 6.372878 6.371948 4.865193 3.826434 22 O 3.512180 5.170536 4.544620 2.834903 2.518686 23 O 2.516099 4.545357 5.169500 4.377933 3.423399 11 12 13 14 15 11 H 0.000000 12 H 2.516697 0.000000 13 H 1.769003 2.511787 0.000000 14 H 2.922860 4.185932 2.335412 0.000000 15 C 2.828317 4.012185 4.369443 4.369475 0.000000 16 C 2.718507 2.218891 3.498268 3.984175 2.367274 17 C 3.317083 3.522962 3.984925 3.497795 2.367068 18 H 2.322268 4.165626 3.953390 3.954043 1.098985 19 H 3.699136 2.527821 4.371622 4.990211 3.114024 20 H 4.408766 4.279845 4.991267 4.371215 3.113390 21 H 3.826256 4.865634 5.434096 5.434047 1.099795 22 O 3.422588 4.378366 4.556411 3.917433 1.438995 23 O 2.519621 2.835612 3.918574 4.556844 1.439038 16 17 18 19 20 16 C 0.000000 17 C 1.558791 0.000000 18 H 2.984896 2.985031 0.000000 19 H 1.107339 2.257447 3.900103 0.000000 20 H 2.257496 1.107282 3.899938 2.482720 0.000000 21 H 3.151258 3.150885 1.858313 3.631628 3.630641 22 O 2.389973 1.448611 2.080835 3.136216 2.019664 23 O 1.448546 2.389456 2.080899 2.019607 3.135117 21 22 23 21 H 0.000000 22 O 2.057613 0.000000 23 O 2.057558 2.317408 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): 1.9878321 1.1696149 1.0732817 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 388.3492513985 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000078 0.000001 0.000006 Rot= 1.000000 -0.000001 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) = -0.111975566941 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.002584687 0.000741386 0.002335070 2 6 -0.002497611 -0.000712561 0.002357693 3 6 -0.008423154 0.000384102 -0.003785290 4 6 0.001217174 0.000195354 -0.002082736 5 6 0.001182690 -0.000154818 -0.002131003 6 6 -0.008608805 -0.000298871 -0.003883295 7 1 0.000073629 0.000225259 0.001795678 8 1 0.000086624 -0.000231298 0.001793473 9 1 -0.000705548 0.000259495 -0.000287992 10 1 0.000668157 0.000173934 0.000723038 11 1 0.000669943 -0.000172007 0.000731726 12 1 -0.000715642 -0.000256576 -0.000293213 13 1 0.000869895 0.000147994 -0.001101180 14 1 0.000860939 -0.000149163 -0.001083376 15 6 0.003591488 -0.000017984 -0.001012196 16 6 0.002787390 -0.000008053 0.002825928 17 6 0.002777733 -0.000064820 0.002808553 18 1 0.000230345 0.000001279 -0.000057787 19 1 0.000357313 0.000747674 0.000765061 20 1 0.000355031 -0.000749515 0.000730251 21 1 0.000274996 -0.000002456 -0.000172233 22 8 0.003767049 0.000269941 -0.000513795 23 8 0.003765050 -0.000328297 -0.000462374 ------------------------------------------------------------------- Cartesian Forces: Max 0.008608805 RMS 0.002093099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000647404 Magnitude of corrector gradient = 0.0158529445 Magnitude of analytic gradient = 0.0173865887 Magnitude of difference = 0.0062436010 Angle between gradients (degrees)= 21.0047 Pt 16 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007414 at pt 16 Maximum DWI gradient std dev = 0.097958213 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044162 -0.668299 -0.703425 2 6 0 2.042955 0.671650 -0.702430 3 6 0 0.845638 1.295601 -0.005508 4 6 0 0.725720 0.769235 1.447726 5 6 0 0.726488 -0.772044 1.446252 6 6 0 0.847405 -1.294988 -0.008065 7 1 0 2.774980 -1.304971 -1.173800 8 1 0 2.772612 1.310302 -1.171942 9 1 0 0.884365 2.402136 -0.010163 10 1 0 -0.218877 1.156786 1.876796 11 1 0 -0.218002 -1.161376 1.873979 12 1 0 0.886967 -2.401447 -0.015419 13 1 0 1.539249 -1.168549 2.075309 14 1 0 1.538528 1.165271 2.077032 15 6 0 -2.306809 -0.001610 0.363199 16 6 0 -0.401392 -0.779016 -0.808445 17 6 0 -0.402518 0.780786 -0.806544 18 1 0 -2.185932 -0.003422 1.455622 19 1 0 -0.451339 -1.243748 -1.808309 20 1 0 -0.453831 1.247949 -1.805300 21 1 0 -3.346641 -0.001495 0.004571 22 8 0 -1.657571 1.158260 -0.188028 23 8 0 -1.656619 -1.159085 -0.192042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339950 0.000000 3 C 2.404257 1.519403 0.000000 4 C 2.903833 2.523451 1.550268 0.000000 5 C 2.523517 2.904165 2.529221 1.541279 0.000000 6 C 1.519373 2.403986 2.590591 2.528863 1.550203 7 H 1.077357 2.159879 3.442418 3.920994 3.368235 8 H 2.159863 1.077365 2.252557 3.368261 3.921444 9 H 3.354596 2.194572 1.107223 2.194761 3.495925 10 H 3.887136 3.464629 2.166917 1.107502 2.190769 11 H 3.464610 3.887132 3.271167 2.190790 1.107516 12 H 2.194596 3.354433 3.697292 3.495714 2.194810 13 H 2.868197 3.369850 3.298929 2.193330 1.101594 14 H 3.368767 2.867668 2.198648 1.101603 2.193281 15 C 4.529140 4.528718 3.428793 3.311590 3.311716 16 C 2.450310 2.844381 2.550260 2.959352 2.521075 17 C 2.845474 2.450120 1.569900 2.520871 2.959903 18 H 4.795544 4.795456 3.607323 3.012437 3.012152 19 H 2.789163 3.333650 3.373505 4.004913 3.493129 20 H 3.335581 2.789692 2.220392 3.493234 4.005760 21 H 5.477832 5.477292 4.388367 4.388718 4.388915 22 O 4.159902 3.767665 2.513610 2.916695 3.475728 23 O 3.768045 4.159199 3.510209 3.476031 2.917706 6 7 8 9 10 6 C 0.000000 7 H 2.252684 0.000000 8 H 3.442175 2.615274 0.000000 9 H 3.697310 4.321009 2.471297 0.000000 10 H 3.271216 4.932501 4.274035 2.515682 0.000000 11 H 2.166802 4.274052 4.932605 4.178974 2.318164 12 H 1.107190 2.471579 4.320912 4.803587 4.179042 13 H 2.198882 3.478844 4.267379 4.186629 2.921917 14 H 3.298205 4.266008 3.478481 2.512797 1.768796 15 C 3.429246 5.466781 5.466103 4.012603 2.827068 16 C 1.570455 3.240286 3.817286 3.522805 3.315291 17 C 2.551218 3.818606 3.239653 2.217897 2.715772 18 H 3.607167 5.763553 5.763429 4.166769 2.322235 19 H 2.220414 3.288691 4.161970 4.279008 4.404157 20 H 3.374878 4.164302 3.288611 2.519014 3.690711 21 H 4.388998 6.368819 6.367908 4.866115 3.824886 22 O 3.510800 5.165924 4.540675 2.835543 2.516613 23 O 2.514448 4.541388 5.164896 4.378581 3.422053 11 12 13 14 15 11 H 0.000000 12 H 2.515662 0.000000 13 H 1.768762 2.513296 0.000000 14 H 2.922313 4.186211 2.333821 0.000000 15 C 2.826770 4.012826 4.368665 4.368689 0.000000 16 C 2.715737 2.218342 3.497694 3.983656 2.368063 17 C 3.315304 3.523529 3.984400 3.497213 2.367861 18 H 2.321342 4.166197 3.952026 3.952670 1.099091 19 H 3.690593 2.519084 4.364698 4.985862 3.114663 20 H 4.404266 4.280129 4.987079 4.364496 3.114051 21 H 3.824708 4.866581 5.433406 5.433352 1.099939 22 O 3.421248 4.379039 4.555919 3.917345 1.438978 23 O 2.517552 2.836281 3.918488 4.556346 1.439023 16 17 18 19 20 16 C 0.000000 17 C 1.559803 0.000000 18 H 2.985318 2.985455 0.000000 19 H 1.103721 2.259348 3.898778 0.000000 20 H 2.259437 1.103806 3.898681 2.491701 0.000000 21 H 3.152781 3.152417 1.858170 3.634901 3.633882 22 O 2.390803 1.449210 2.080926 3.138463 2.018070 23 O 1.449137 2.390288 2.080991 2.017966 3.137373 21 22 23 21 H 0.000000 22 O 2.057932 0.000000 23 O 2.057874 2.317348 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): 1.9882808 1.1701421 1.0736680 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 388.4133265735 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000068 -0.000001 0.000005 Rot= 1.000000 0.000001 -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) = -0.111957684655 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.003906112 -0.001187734 0.002463024 2 6 -0.003821585 0.001215689 0.002490062 3 6 -0.006400355 0.000804324 -0.002349664 4 6 0.000860553 0.000157581 -0.002239484 5 6 0.000828940 -0.000120444 -0.002285114 6 6 -0.006579999 -0.000722193 -0.002431763 7 1 0.000991813 -0.000604645 0.001613804 8 1 0.001001093 0.000599542 0.001613608 9 1 -0.000756427 -0.000098505 -0.000336575 10 1 0.000648054 0.000128725 0.000898739 11 1 0.000652072 -0.000126126 0.000905933 12 1 -0.000769962 0.000106557 -0.000342976 13 1 0.000982402 0.000001254 -0.001273001 14 1 0.000977132 0.000000040 -0.001252551 15 6 0.003673818 -0.000018009 -0.001034291 16 6 0.001883791 0.000912053 0.003665806 17 6 0.001856672 -0.000970216 0.003589987 18 1 0.000247653 0.000001152 -0.000097746 19 1 -0.000205894 0.000534978 -0.001157074 20 1 -0.000194227 -0.000553514 -0.001125077 21 1 0.000371653 -0.000002113 -0.000202883 22 8 0.003833137 0.000150278 -0.000583008 23 8 0.003825777 -0.000208674 -0.000529756 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579999 RMS 0.001917664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000605216 Magnitude of corrector gradient = 0.0179082341 Magnitude of analytic gradient = 0.0159293109 Magnitude of difference = 0.0059304291 Angle between gradients (degrees)= 19.0525 Pt 16 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010687 at pt 34 Maximum DWI gradient std dev = 0.075562057 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044072 -0.669300 -0.703313 2 6 0 2.042858 0.672648 -0.702317 3 6 0 0.847326 1.295881 -0.004732 4 6 0 0.725675 0.769194 1.447731 5 6 0 0.726446 -0.772006 1.446261 6 6 0 0.849101 -1.295271 -0.007281 7 1 0 2.780459 -1.307626 -1.167926 8 1 0 2.778066 1.312961 -1.166070 9 1 0 0.883851 2.401577 -0.010480 10 1 0 -0.218049 1.156465 1.878922 11 1 0 -0.217174 -1.161058 1.876096 12 1 0 0.886418 -2.400881 -0.015759 13 1 0 1.540837 -1.169403 2.073188 14 1 0 1.540124 1.166136 2.074903 15 6 0 -2.306908 -0.001610 0.363236 16 6 0 -0.402751 -0.778484 -0.809173 17 6 0 -0.403888 0.780256 -0.807279 18 1 0 -2.185981 -0.003423 1.455534 19 1 0 -0.457417 -1.238825 -1.815264 20 1 0 -0.459749 1.243080 -1.812067 21 1 0 -3.346358 -0.001489 0.004009 22 8 0 -1.657666 1.158294 -0.187975 23 8 0 -1.656716 -1.159117 -0.191991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341949 0.000000 3 C 2.404610 1.518005 0.000000 4 C 2.904209 2.523291 1.549790 0.000000 5 C 2.523362 2.904539 2.529061 1.541200 0.000000 6 C 1.517978 2.404337 2.591154 2.528697 1.549721 7 H 1.079625 2.163870 3.445036 3.921349 3.367466 8 H 2.163851 1.079629 2.253165 3.367484 3.921798 9 H 3.355059 2.193430 1.106315 2.194557 3.495497 10 H 3.888258 3.465339 2.168551 1.107483 2.190495 11 H 3.465316 3.888243 3.272190 2.190510 1.107493 12 H 2.193459 3.354891 3.696984 3.495284 2.194613 13 H 2.865712 3.368768 3.297928 2.194047 1.101904 14 H 3.367681 2.865174 2.195834 1.101923 2.194004 15 C 4.529278 4.528851 3.430463 3.311619 3.311750 16 C 2.451544 2.845735 2.552020 2.960113 2.522323 17 C 2.846846 2.451360 1.573368 2.522124 2.960679 18 H 4.795557 4.795464 3.608534 3.012430 3.012148 19 H 2.796112 3.338226 3.377145 4.009860 3.500999 20 H 3.340008 2.796423 2.231074 3.500869 4.010528 21 H 5.477500 5.476952 4.389787 4.388591 4.388795 22 O 4.160353 3.767529 2.515451 2.916718 3.475741 23 O 3.767918 4.159645 3.511739 3.476041 2.917737 6 7 8 9 10 6 C 0.000000 7 H 2.253307 0.000000 8 H 3.444789 2.620589 0.000000 9 H 3.697014 4.323771 2.471543 0.000000 10 H 3.272244 4.934175 4.274713 2.516809 0.000000 11 H 2.168425 4.274735 4.934269 4.178971 2.317525 12 H 1.106271 2.471859 4.323675 4.802462 4.179040 13 H 2.196062 3.472835 4.264464 4.186311 2.922513 14 H 3.297200 4.263082 3.472458 2.511142 1.769089 15 C 3.430924 5.470963 5.470268 4.011971 2.828740 16 C 1.573923 3.246771 3.823495 3.522222 3.317227 17 C 2.552997 3.824838 3.246126 2.218522 2.718776 18 H 3.608383 5.766196 5.766059 4.166184 2.323220 19 H 2.231362 3.302669 4.171500 4.278875 4.409276 20 H 3.378398 4.173724 3.302369 2.528456 3.699908 21 H 4.390430 6.373171 6.372239 4.865141 3.826548 22 O 3.512337 5.170882 4.544921 2.834884 2.518841 23 O 2.516302 4.545661 5.169845 4.377896 3.423502 11 12 13 14 15 11 H 0.000000 12 H 2.516782 0.000000 13 H 1.769044 2.511673 0.000000 14 H 2.922918 4.185905 2.335539 0.000000 15 C 2.828436 4.012165 4.369532 4.369563 0.000000 16 C 2.718727 2.218926 3.498336 3.984245 2.367254 17 C 3.317238 3.522929 3.984999 3.497865 2.367046 18 H 2.322325 4.165590 3.953501 3.954155 1.098973 19 H 3.699987 2.528732 4.372401 4.990731 3.114029 20 H 4.409226 4.279876 4.991755 4.371950 3.113389 21 H 3.826369 4.865579 5.434169 5.434119 1.099773 22 O 3.422689 4.378327 4.556473 3.917466 1.439002 23 O 2.519776 2.835589 3.918607 4.556906 1.439045 16 17 18 19 20 16 C 0.000000 17 C 1.558743 0.000000 18 H 2.984884 2.985018 0.000000 19 H 1.107754 2.257340 3.900291 0.000000 20 H 2.257381 1.107666 3.900111 2.481908 0.000000 21 H 3.151160 3.150784 1.858334 3.631353 3.630371 22 O 2.389939 1.448588 2.080824 3.136055 2.019868 23 O 1.448525 2.389420 2.080887 2.019823 3.134953 21 22 23 21 H 0.000000 22 O 2.057580 0.000000 23 O 2.057524 2.317414 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): 1.9877628 1.1695387 1.0732315 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 388.3413333229 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000074 0.000001 -0.000007 Rot= 1.000000 -0.000001 0.000027 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) = -0.111967752373 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.002500197 0.000935832 0.002334887 2 6 -0.002412523 -0.000906879 0.002357048 3 6 -0.008614820 0.000349844 -0.003917390 4 6 0.001249597 0.000200068 -0.002075762 5 6 0.001214667 -0.000159261 -0.002124328 6 6 -0.008800780 -0.000264841 -0.004017506 7 1 0.000018056 0.000276408 0.001802105 8 1 0.000031255 -0.000282560 0.001799760 9 1 -0.000699206 0.000291444 -0.000282607 10 1 0.000673123 0.000177058 0.000707274 11 1 0.000674912 -0.000175157 0.000716067 12 1 -0.000708920 -0.000288987 -0.000287676 13 1 0.000857901 0.000160521 -0.001087466 14 1 0.000848783 -0.000161838 -0.001069710 15 6 0.003602432 -0.000018138 -0.001018240 16 6 0.002847593 -0.000075465 0.002727457 17 6 0.002843237 -0.000000568 0.002723360 18 1 0.000227250 0.000001318 -0.000053203 19 1 0.000415582 0.000779486 0.000982840 20 1 0.000410330 -0.000777434 0.000933593 21 1 0.000262571 -0.000002493 -0.000169670 22 8 0.003779980 0.000277183 -0.000515983 23 8 0.003779178 -0.000335541 -0.000464849 ------------------------------------------------------------------- Cartesian Forces: Max 0.008800780 RMS 0.002125374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000901357 Magnitude of corrector gradient = 0.0160113970 Magnitude of analytic gradient = 0.0176546858 Magnitude of difference = 0.0072515439 Angle between gradients (degrees)= 24.2497 Pt 16 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008114 at pt 17 Maximum DWI gradient std dev = 0.102704936 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044191 -0.668245 -0.703442 2 6 0 2.042984 0.671596 -0.702448 3 6 0 0.845605 1.295584 -0.005528 4 6 0 0.725717 0.769235 1.447742 5 6 0 0.726485 -0.772044 1.446268 6 6 0 0.847373 -1.294973 -0.008085 7 1 0 2.774824 -1.304891 -1.174009 8 1 0 2.772456 1.310222 -1.172150 9 1 0 0.884375 2.402149 -0.010161 10 1 0 -0.218909 1.156807 1.876750 11 1 0 -0.218034 -1.161398 1.873933 12 1 0 0.886979 -2.401461 -0.015416 13 1 0 1.539229 -1.168520 2.075373 14 1 0 1.538506 1.165241 2.077096 15 6 0 -2.306828 -0.001610 0.363205 16 6 0 -0.401355 -0.779039 -0.808442 17 6 0 -0.402478 0.780810 -0.806540 18 1 0 -2.185934 -0.003422 1.455627 19 1 0 -0.450996 -1.243959 -1.807895 20 1 0 -0.453508 1.248153 -1.804912 21 1 0 -3.346661 -0.001496 0.004584 22 8 0 -1.657587 1.158258 -0.188027 23 8 0 -1.656634 -1.159082 -0.192042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339842 0.000000 3 C 2.404229 1.519466 0.000000 4 C 2.903845 2.523498 1.550294 0.000000 5 C 2.523564 2.904177 2.529227 1.541280 0.000000 6 C 1.519435 2.403959 2.590558 2.528870 1.550229 7 H 1.077300 2.159736 3.442340 3.921022 3.368303 8 H 2.159720 1.077308 2.252549 3.368329 3.921472 9 H 3.354569 2.194642 1.107254 2.194781 3.495943 10 H 3.887137 3.464658 2.166892 1.107510 2.190788 11 H 3.464640 3.887133 3.271156 2.190809 1.107524 12 H 2.194666 3.354406 3.697290 3.495733 2.194830 13 H 2.868288 3.369878 3.298950 2.193311 1.101598 14 H 3.368795 2.867760 2.198732 1.101605 2.193261 15 C 4.529184 4.528763 3.428777 3.311608 3.311735 16 C 2.450305 2.844358 2.550223 2.959359 2.521069 17 C 2.845449 2.450112 1.569816 2.520861 2.959908 18 H 4.795574 4.795486 3.607301 3.012436 3.012151 19 H 2.788768 3.333363 3.373275 4.004594 3.492670 20 H 3.335314 2.789323 2.219848 3.492806 4.005465 21 H 5.477878 5.477337 4.388350 4.388735 4.388932 22 O 4.159919 3.767718 2.513590 2.916713 3.475742 23 O 3.768097 4.159215 3.510181 3.476045 2.917724 6 7 8 9 10 6 C 0.000000 7 H 2.252675 0.000000 8 H 3.442097 2.615115 0.000000 9 H 3.697307 4.320936 2.471310 0.000000 10 H 3.271205 4.932497 4.274061 2.515660 0.000000 11 H 2.166778 4.274078 4.932601 4.178993 2.318206 12 H 1.107221 2.471591 4.320839 4.803614 4.179061 13 H 2.198966 3.479048 4.267483 4.186641 2.921924 14 H 3.298226 4.266112 3.478685 2.512861 1.768818 15 C 3.429232 5.466696 5.466017 4.012635 2.827040 16 C 1.570376 3.240104 3.817116 3.522827 3.315275 17 C 2.551182 3.818433 3.239468 2.217871 2.715717 18 H 3.607147 5.763500 5.763376 4.166786 2.322211 19 H 2.219839 3.288076 4.161570 4.278922 4.403880 20 H 3.374666 4.163917 3.288022 2.518485 3.690260 21 H 4.388982 6.368713 6.367802 4.866148 3.824854 22 O 3.510775 5.165804 4.540581 2.835573 2.516565 23 O 2.514430 4.541293 5.164776 4.378604 3.422031 11 12 13 14 15 11 H 0.000000 12 H 2.515641 0.000000 13 H 1.768785 2.513359 0.000000 14 H 2.922320 4.186223 2.333762 0.000000 15 C 2.826742 4.012860 4.368678 4.368702 0.000000 16 C 2.715685 2.218321 3.497706 3.983669 2.368118 17 C 3.315286 3.523553 3.984411 3.497222 2.367917 18 H 2.321318 4.166215 3.952009 3.952651 1.099093 19 H 3.690115 2.518525 4.364225 4.985531 3.114678 20 H 4.404008 4.280057 4.986774 4.364055 3.114070 21 H 3.824676 4.866615 5.433418 5.433364 1.099937 22 O 3.421227 4.379064 4.555930 3.917376 1.438980 23 O 2.517504 2.836312 3.918520 4.556356 1.439025 16 17 18 19 20 16 C 0.000000 17 C 1.559850 0.000000 18 H 2.985350 2.985487 0.000000 19 H 1.103413 2.259371 3.898656 0.000000 20 H 2.259465 1.103522 3.898571 2.492115 0.000000 21 H 3.152842 3.152481 1.858176 3.635061 3.634038 22 O 2.390848 1.449249 2.080925 3.138547 2.017970 23 O 1.449175 2.390334 2.080991 2.017857 3.137458 21 22 23 21 H 0.000000 22 O 2.057936 0.000000 23 O 2.057878 2.317343 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): 1.9882938 1.1701394 1.0736679 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 388.4149137055 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000067 -0.000002 0.000014 Rot= 1.000000 0.000001 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.111952230684 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.003956292 -0.001318106 0.002471839 2 6 -0.003871918 0.001346051 0.002499106 3 6 -0.006333647 0.000812309 -0.002291486 4 6 0.000854482 0.000160253 -0.002249872 5 6 0.000823162 -0.000123449 -0.002295392 6 6 -0.006514174 -0.000729414 -0.002372395 7 1 0.001018795 -0.000629428 0.001610130 8 1 0.001027821 0.000624333 0.001610030 9 1 -0.000754908 -0.000113489 -0.000337363 10 1 0.000652246 0.000125795 0.000901749 11 1 0.000656480 -0.000123156 0.000908780 12 1 -0.000768575 0.000121744 -0.000343815 13 1 0.000979872 -0.000001701 -0.001280250 14 1 0.000974903 0.000003188 -0.001259707 15 6 0.003688248 -0.000017911 -0.001040374 16 6 0.001865336 0.000973259 0.003776871 17 6 0.001833675 -0.001029390 0.003690216 18 1 0.000246925 0.000001106 -0.000098472 19 1 -0.000243076 0.000500401 -0.001306665 20 1 -0.000229258 -0.000521929 -0.001263563 21 1 0.000371561 -0.000002077 -0.000203542 22 8 0.003843327 0.000145045 -0.000589694 23 8 0.003835014 -0.000203435 -0.000536132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006514174 RMS 0.001925718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000754979 Magnitude of corrector gradient = 0.0181790530 Magnitude of analytic gradient = 0.0159962112 Magnitude of difference = 0.0065461043 Angle between gradients (degrees)= 20.8504 Pt 16 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009919 at pt 34 Maximum DWI gradient std dev = 0.079555899 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044086 -0.669346 -0.703319 2 6 0 2.042871 0.672693 -0.702322 3 6 0 0.847423 1.295889 -0.004689 4 6 0 0.725668 0.769191 1.447743 5 6 0 0.726440 -0.772003 1.446274 6 6 0 0.849198 -1.295280 -0.007238 7 1 0 2.780654 -1.307724 -1.167742 8 1 0 2.778259 1.313059 -1.165886 9 1 0 0.883835 2.401547 -0.010492 10 1 0 -0.218028 1.156455 1.879008 11 1 0 -0.217153 -1.161048 1.876183 12 1 0 0.886400 -2.400850 -0.015772 13 1 0 1.540902 -1.169436 2.073112 14 1 0 1.540190 1.166169 2.074827 15 6 0 -2.306928 -0.001610 0.363244 16 6 0 -0.402802 -0.778473 -0.809208 17 6 0 -0.403942 0.780245 -0.807316 18 1 0 -2.185985 -0.003423 1.455533 19 1 0 -0.457714 -1.238595 -1.815617 20 1 0 -0.460028 1.242857 -1.812396 21 1 0 -3.346353 -0.001489 0.003984 22 8 0 -1.657683 1.158296 -0.187970 23 8 0 -1.656733 -1.159119 -0.191986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342040 0.000000 3 C 2.404627 1.517946 0.000000 4 C 2.904253 2.523315 1.549773 0.000000 5 C 2.523386 2.904583 2.529053 1.541195 0.000000 6 C 1.517919 2.404353 2.591170 2.528689 1.549704 7 H 1.079698 2.164022 3.445123 3.921390 3.367472 8 H 2.164003 1.079701 2.253176 3.367489 3.921839 9 H 3.355082 2.193383 1.106273 2.194551 3.495477 10 H 3.888332 3.465394 2.168627 1.107486 2.190487 11 H 3.465372 3.888317 3.272238 2.190501 1.107495 12 H 2.193413 3.354913 3.696960 3.495264 2.194608 13 H 2.865634 3.368747 3.297878 2.194076 1.101920 14 H 3.367659 2.865095 2.195710 1.101940 2.194033 15 C 4.529321 4.528893 3.430570 3.311633 3.311764 16 C 2.451608 2.845809 2.552115 2.960159 2.522385 17 C 2.846923 2.451425 1.573535 2.522189 2.960727 18 H 4.795581 4.795487 3.608605 3.012427 3.012146 19 H 2.796472 3.338469 3.377344 4.010127 3.501408 20 H 3.340233 2.796757 2.231601 3.501249 4.010773 21 H 5.477512 5.476963 4.389877 4.388592 4.388796 22 O 4.160402 3.767554 2.515567 2.916731 3.475751 23 O 3.767944 4.159694 3.511829 3.476050 2.917751 6 7 8 9 10 6 C 0.000000 7 H 2.253318 0.000000 8 H 3.444876 2.620784 0.000000 9 H 3.696990 4.323868 2.471556 0.000000 10 H 3.272293 4.934263 4.274768 2.516856 0.000000 11 H 2.168501 4.274791 4.934357 4.178971 2.317505 12 H 1.106229 2.471873 4.323773 4.802400 4.179039 13 H 2.195939 3.472642 4.264381 4.186295 2.922547 14 H 3.297149 4.262998 3.472264 2.511078 1.769115 15 C 3.431031 5.471137 5.470441 4.011958 2.828809 16 C 1.574087 3.247005 3.823726 3.522202 3.317318 17 C 2.553094 3.825071 3.246362 2.218539 2.718904 18 H 3.608453 5.766305 5.766167 4.166162 2.323253 19 H 2.231920 3.303263 4.171883 4.278886 4.409532 20 H 3.378581 4.174094 3.302939 2.528910 3.700337 21 H 4.390520 6.373335 6.372402 4.865108 3.826613 22 O 3.512428 5.171077 4.545091 2.834869 2.518930 23 O 2.516419 4.545832 5.170039 4.377872 3.423562 11 12 13 14 15 11 H 0.000000 12 H 2.516829 0.000000 13 H 1.769070 2.511611 0.000000 14 H 2.922953 4.185890 2.335607 0.000000 15 C 2.828506 4.012150 4.369584 4.369615 0.000000 16 C 2.718852 2.218938 3.498373 3.984283 2.367247 17 C 3.317330 3.522909 3.985040 3.497904 2.367037 18 H 2.322357 4.165566 3.953565 3.954219 1.098966 19 H 3.700442 2.529213 4.372810 4.990998 3.114027 20 H 4.409463 4.279874 4.991999 4.372328 3.113383 21 H 3.826434 4.865544 5.434211 5.434161 1.099759 22 O 3.422749 4.378301 4.556509 3.917486 1.439006 23 O 2.519865 2.835572 3.918629 4.556942 1.439049 16 17 18 19 20 16 C 0.000000 17 C 1.558720 0.000000 18 H 2.984878 2.985013 0.000000 19 H 1.107965 2.257272 3.900384 0.000000 20 H 2.257308 1.107854 3.900193 2.481456 0.000000 21 H 3.151107 3.150729 1.858346 3.631200 3.630221 22 O 2.389924 1.448578 2.080817 3.135960 2.019972 23 O 1.448515 2.389403 2.080880 2.019936 3.134856 21 22 23 21 H 0.000000 22 O 2.057560 0.000000 23 O 2.057505 2.317418 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): 1.9877237 1.1694951 1.0732026 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 388.3369307213 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000071 0.000002 -0.000015 Rot= 1.000000 -0.000001 0.000028 0.000001 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) = -0.111962941560 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.002452833 0.001039319 0.002334152 2 6 -0.002364814 -0.001010298 0.002356079 3 6 -0.008721767 0.000329585 -0.003989777 4 6 0.001268390 0.000203168 -0.002072410 5 6 0.001233184 -0.000162217 -0.002121136 6 6 -0.008907738 -0.000244842 -0.004091184 7 1 -0.000014000 0.000305954 0.001806776 8 1 -0.000000664 -0.000312165 0.001804338 9 1 -0.000694883 0.000309704 -0.000279288 10 1 0.000676206 0.000178637 0.000698335 11 1 0.000678034 -0.000176742 0.000707179 12 1 -0.000704345 -0.000307582 -0.000284254 13 1 0.000850765 0.000167542 -0.001079617 14 1 0.000841590 -0.000168930 -0.001061852 15 6 0.003609965 -0.000018263 -0.001022098 16 6 0.002880614 -0.000107659 0.002681048 17 6 0.002880279 0.000029478 0.002686472 18 1 0.000225363 0.000001348 -0.000050536 19 1 0.000446531 0.000793523 0.001094768 20 1 0.000439163 -0.000788677 0.001035367 21 1 0.000255159 -0.000002515 -0.000168253 22 8 0.003787875 0.000281102 -0.000517521 23 8 0.003787927 -0.000339471 -0.000466588 ------------------------------------------------------------------- Cartesian Forces: Max 0.008907738 RMS 0.002144278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001061536 Magnitude of corrector gradient = 0.0161256681 Magnitude of analytic gradient = 0.0178117116 Magnitude of difference = 0.0077994475 Angle between gradients (degrees)= 25.9660 Pt 16 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008544 at pt 17 Maximum DWI gradient std dev = 0.105235011 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044207 -0.668219 -0.703451 2 6 0 2.043000 0.671570 -0.702456 3 6 0 0.845591 1.295576 -0.005538 4 6 0 0.725715 0.769235 1.447750 5 6 0 0.726484 -0.772044 1.446276 6 6 0 0.847360 -1.294965 -0.008094 7 1 0 2.774754 -1.304854 -1.174104 8 1 0 2.772386 1.310185 -1.172245 9 1 0 0.884379 2.402156 -0.010161 10 1 0 -0.218922 1.156818 1.876733 11 1 0 -0.218047 -1.161408 1.873916 12 1 0 0.886984 -2.401469 -0.015415 13 1 0 1.539223 -1.168506 2.075398 14 1 0 1.538500 1.165227 2.077121 15 6 0 -2.306839 -0.001610 0.363208 16 6 0 -0.401337 -0.779051 -0.808443 17 6 0 -0.402459 0.780822 -0.806538 18 1 0 -2.185934 -0.003422 1.455630 19 1 0 -0.450838 -1.244050 -1.807699 20 1 0 -0.453362 1.248240 -1.804733 21 1 0 -3.346671 -0.001496 0.004588 22 8 0 -1.657595 1.158257 -0.188026 23 8 0 -1.656642 -1.159081 -0.192042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339790 0.000000 3 C 2.404216 1.519496 0.000000 4 C 2.903853 2.523523 1.550307 0.000000 5 C 2.523589 2.904185 2.529230 1.541280 0.000000 6 C 1.519465 2.403945 2.590543 2.528873 1.550242 7 H 1.077273 2.159668 3.442303 3.921036 3.368336 8 H 2.159652 1.077281 2.252545 3.368362 3.921485 9 H 3.354558 2.194677 1.107270 2.194792 3.495953 10 H 3.887141 3.464676 2.166884 1.107514 2.190798 11 H 3.464657 3.887138 3.271153 2.190819 1.107528 12 H 2.194701 3.354395 3.697289 3.495743 2.194841 13 H 2.868327 3.369888 3.298957 2.193302 1.101600 14 H 3.368805 2.867799 2.198769 1.101607 2.193252 15 C 4.529208 4.528787 3.428772 3.311618 3.311745 16 C 2.450305 2.844349 2.550208 2.959365 2.521069 17 C 2.845439 2.450110 1.569777 2.520858 2.959912 18 H 4.795590 4.795502 3.607291 3.012435 3.012150 19 H 2.788583 3.333225 3.373160 4.004440 3.492453 20 H 3.335189 2.789155 2.219599 3.492608 4.005327 21 H 5.477901 5.477361 4.388343 4.388743 4.388940 22 O 4.159930 3.767746 2.513582 2.916722 3.475750 23 O 3.768125 4.159226 3.510170 3.476053 2.917734 6 7 8 9 10 6 C 0.000000 7 H 2.252670 0.000000 8 H 3.442060 2.615041 0.000000 9 H 3.697307 4.320903 2.471318 0.000000 10 H 3.271203 4.932497 4.274074 2.515653 0.000000 11 H 2.166770 4.274092 4.932602 4.179005 2.318228 12 H 1.107237 2.471598 4.320807 4.803628 4.179073 13 H 2.199001 3.479136 4.267527 4.186646 2.921929 14 H 3.298233 4.266156 3.478774 2.512890 1.768830 15 C 3.429228 5.466659 5.465981 4.012651 2.827032 16 C 1.570341 3.240021 3.817038 3.522840 3.315272 17 C 2.551167 3.818355 3.239384 2.217857 2.715696 18 H 3.607138 5.763476 5.763352 4.166794 2.322202 19 H 2.219569 3.287793 4.161381 4.278875 4.403747 20 H 3.374563 4.163738 3.287754 2.518246 3.690056 21 H 4.388977 6.368665 6.367755 4.866163 3.824843 22 O 3.510765 5.165751 4.540540 2.835587 2.516548 23 O 2.514424 4.541252 5.164723 4.378616 3.422025 11 12 13 14 15 11 H 0.000000 12 H 2.515634 0.000000 13 H 1.768798 2.513387 0.000000 14 H 2.922325 4.186227 2.333733 0.000000 15 C 2.826734 4.012877 4.368688 4.368711 0.000000 16 C 2.715666 2.218311 3.497712 3.983675 2.368146 17 C 3.315283 3.523566 3.984416 3.497225 2.367946 18 H 2.321309 4.166225 3.952004 3.952645 1.099094 19 H 3.689893 2.518266 4.364000 4.985370 3.114680 20 H 4.403889 4.280018 4.986629 4.363851 3.114075 21 H 3.824666 4.866631 5.433427 5.433372 1.099936 22 O 3.421221 4.379078 4.555937 3.917393 1.438981 23 O 2.517487 2.836328 3.918536 4.556363 1.439027 16 17 18 19 20 16 C 0.000000 17 C 1.559875 0.000000 18 H 2.985366 2.985503 0.000000 19 H 1.103262 2.259375 3.898594 0.000000 20 H 2.259471 1.103387 3.898517 2.492293 0.000000 21 H 3.152872 3.152512 1.858181 3.635131 3.634105 22 O 2.390870 1.449269 2.080924 3.138580 2.017924 23 O 1.449194 2.390357 2.080990 2.017804 3.137491 21 22 23 21 H 0.000000 22 O 2.057937 0.000000 23 O 2.057878 2.317341 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): 1.9882991 1.1701365 1.0736668 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 388.4155565346 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000068 -0.000002 0.000018 Rot= 1.000000 0.000001 -0.000029 -0.000001 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) = -0.111949537852 A.U. after 10 cycles NFock= 9 Conv=0.50D-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= 2147 FMM=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 -0.003980451 -0.001381058 0.002476660 2 6 -0.003896153 0.001408998 0.002504036 3 6 -0.006303357 0.000816532 -0.002264819 4 6 0.000852228 0.000161674 -0.002255441 5 6 0.000821077 -0.000125048 -0.002300921 6 6 -0.006484457 -0.000733141 -0.002345010 7 1 0.001031544 -0.000641182 0.001608182 8 1 0.001040429 0.000636089 0.001608133 9 1 -0.000753981 -0.000121168 -0.000337673 10 1 0.000654367 0.000124409 0.000902886 11 1 0.000658706 -0.000121754 0.000909828 12 1 -0.000767731 0.000129574 -0.000344159 13 1 0.000978423 -0.000003001 -0.001283321 14 1 0.000973600 0.000004585 -0.001262753 15 6 0.003696009 -0.000017836 -0.001043692 16 6 0.001856805 0.001004380 0.003832587 17 6 0.001822118 -0.001059167 0.003738859 18 1 0.000246445 0.000001075 -0.000098747 19 1 -0.000260471 0.000482324 -0.001379396 20 1 -0.000245251 -0.000505846 -0.001329078 21 1 0.000371201 -0.000002056 -0.000203766 22 8 0.003848918 0.000142559 -0.000593078 23 8 0.003839981 -0.000200944 -0.000539316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484457 RMS 0.001930347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000835460 Magnitude of corrector gradient = 0.0183214332 Magnitude of analytic gradient = 0.0160346696 Magnitude of difference = 0.0068466301 Angle between gradients (degrees)= 21.7022 Pt 16 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009534 at pt 33 Maximum DWI gradient std dev = 0.081460109 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044092 -0.669367 -0.703322 2 6 0 2.042877 0.672714 -0.702325 3 6 0 0.847467 1.295893 -0.004670 4 6 0 0.725665 0.769189 1.447749 5 6 0 0.726437 -0.772002 1.446279 6 6 0 0.849242 -1.295283 -0.007219 7 1 0 2.780739 -1.307767 -1.167663 8 1 0 2.778344 1.313102 -1.165807 9 1 0 0.883826 2.401533 -0.010497 10 1 0 -0.218018 1.156451 1.879047 11 1 0 -0.217143 -1.161044 1.876222 12 1 0 0.886390 -2.400836 -0.015778 13 1 0 1.540931 -1.169451 2.073079 14 1 0 1.540219 1.166184 2.074793 15 6 0 -2.306938 -0.001610 0.363248 16 6 0 -0.402824 -0.778469 -0.809223 17 6 0 -0.403966 0.780240 -0.807333 18 1 0 -2.185987 -0.003423 1.455533 19 1 0 -0.457847 -1.238492 -1.815775 20 1 0 -0.460149 1.242758 -1.812539 21 1 0 -3.346351 -0.001488 0.003974 22 8 0 -1.657690 1.158296 -0.187968 23 8 0 -1.656741 -1.159119 -0.191984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342081 0.000000 3 C 2.404635 1.517920 0.000000 4 C 2.904273 2.523326 1.549766 0.000000 5 C 2.523398 2.904603 2.529049 1.541192 0.000000 6 C 1.517893 2.404361 2.591178 2.528685 1.549697 7 H 1.079729 2.164089 3.445161 3.921410 3.367476 8 H 2.164070 1.079733 2.253180 3.367493 3.921859 9 H 3.355093 2.193363 1.106254 2.194549 3.495468 10 H 3.888365 3.465420 2.168661 1.107487 2.190483 11 H 3.465397 3.888350 3.272260 2.190497 1.107496 12 H 2.193394 3.354924 3.696950 3.495255 2.194606 13 H 2.865599 3.368737 3.297856 2.194088 1.101927 14 H 3.367649 2.865059 2.195654 1.101947 2.194045 15 C 4.529341 4.528913 3.430619 3.311639 3.311771 16 C 2.451636 2.845842 2.552158 2.960179 2.522413 17 C 2.846958 2.451455 1.573610 2.522218 2.960749 18 H 4.795592 4.795498 3.608636 3.012425 3.012144 19 H 2.796633 3.338577 3.377432 4.010246 3.501591 20 H 3.340331 2.796903 2.231832 3.501414 4.010878 21 H 5.477518 5.476968 4.389918 4.388592 4.388797 22 O 4.160425 3.767566 2.515620 2.916737 3.475756 23 O 3.767956 4.159716 3.511869 3.476055 2.917757 6 7 8 9 10 6 C 0.000000 7 H 2.253323 0.000000 8 H 3.444914 2.620871 0.000000 9 H 3.696980 4.323912 2.471562 0.000000 10 H 3.272315 4.934304 4.274794 2.516877 0.000000 11 H 2.168535 4.274816 4.934398 4.178971 2.317497 12 H 1.106210 2.471880 4.323816 4.802373 4.179040 13 H 2.195884 3.472558 4.264345 4.186287 2.922563 14 H 3.297126 4.262962 3.472179 2.511051 1.769127 15 C 3.431079 5.471214 5.470518 4.011952 2.828840 16 C 1.574159 3.247107 3.823827 3.522194 3.317359 17 C 2.553137 3.825174 3.246465 2.218546 2.718961 18 H 3.608484 5.766353 5.766215 4.166151 2.323268 19 H 2.232170 3.303526 4.172052 4.278890 4.409646 20 H 3.378660 4.174254 3.303187 2.529108 3.700525 21 H 4.390561 6.373407 6.372473 4.865092 3.826642 22 O 3.512468 5.171163 4.545166 2.834862 2.518970 23 O 2.516471 4.545907 5.170124 4.377861 3.423589 11 12 13 14 15 11 H 0.000000 12 H 2.516850 0.000000 13 H 1.769082 2.511585 0.000000 14 H 2.922968 4.185882 2.335635 0.000000 15 C 2.828537 4.012143 4.369608 4.369639 0.000000 16 C 2.718907 2.218942 3.498388 3.984300 2.367245 17 C 3.317371 3.522900 3.985058 3.497922 2.367034 18 H 2.322372 4.165555 3.953594 3.954247 1.098963 19 H 3.700645 2.529427 4.372993 4.991117 3.114025 20 H 4.409566 4.279871 4.992104 4.372492 3.113379 21 H 3.826463 4.865527 5.434230 5.434180 1.099753 22 O 3.422776 4.378289 4.556525 3.917495 1.439008 23 O 2.519904 2.835564 3.918638 4.556958 1.439051 16 17 18 19 20 16 C 0.000000 17 C 1.558711 0.000000 18 H 2.984876 2.985011 0.000000 19 H 1.108059 2.257242 3.900425 0.000000 20 H 2.257274 1.107935 3.900228 2.481253 0.000000 21 H 3.151085 3.150706 1.858352 3.631131 3.630155 22 O 2.389918 1.448573 2.080813 3.135917 2.020017 23 O 1.448512 2.389397 2.080877 2.019986 3.134812 21 22 23 21 H 0.000000 22 O 2.057551 0.000000 23 O 2.057496 2.317420 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): 1.9877058 1.1694755 1.0731896 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 388.3349565706 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000070 0.000002 -0.000018 Rot= 1.000000 -0.000001 0.000029 0.000001 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) = -0.111960684136 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.002432193 0.001085528 0.002333933 2 6 -0.002344010 -0.001056481 0.002355761 3 6 -0.008769313 0.000320514 -0.004021804 4 6 0.001276788 0.000204588 -0.002071183 5 6 0.001241429 -0.000163558 -0.002119980 6 6 -0.008955190 -0.000235996 -0.004123938 7 1 -0.000028022 0.000318912 0.001808834 8 1 -0.000014612 -0.000325147 0.001806349 9 1 -0.000692818 0.000317822 -0.000277749 10 1 0.000677564 0.000179324 0.000694392 11 1 0.000679419 -0.000177429 0.000703263 12 1 -0.000702145 -0.000315895 -0.000282654 13 1 0.000847659 0.000170577 -0.001076010 14 1 0.000838463 -0.000171997 -0.001058225 15 6 0.003613728 -0.000018344 -0.001023972 16 6 0.002894346 -0.000121019 0.002660201 17 6 0.002896600 0.000041517 0.002671620 18 1 0.000224485 0.000001369 -0.000049327 19 1 0.000460440 0.000799676 0.001144838 20 1 0.000451761 -0.000793057 0.001079112 21 1 0.000251764 -0.000002528 -0.000167628 22 8 0.003791635 0.000282765 -0.000518316 23 8 0.003792223 -0.000341142 -0.000467515 ------------------------------------------------------------------- Cartesian Forces: Max 0.008955190 RMS 0.002152874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001137768 Magnitude of corrector gradient = 0.0161835678 Magnitude of analytic gradient = 0.0178831156 Magnitude of difference = 0.0080405606 Angle between gradients (degrees)= 26.7094 Pt 16 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008736 at pt 17 Maximum DWI gradient std dev = 0.106335940 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044214 -0.668208 -0.703455 2 6 0 2.043007 0.671559 -0.702460 3 6 0 0.845585 1.295572 -0.005542 4 6 0 0.725715 0.769235 1.447754 5 6 0 0.726483 -0.772044 1.446280 6 6 0 0.847355 -1.294962 -0.008098 7 1 0 2.774727 -1.304839 -1.174141 8 1 0 2.772359 1.310170 -1.172282 9 1 0 0.884380 2.402159 -0.010161 10 1 0 -0.218927 1.156822 1.876727 11 1 0 -0.218052 -1.161413 1.873911 12 1 0 0.886986 -2.401472 -0.015415 13 1 0 1.539223 -1.168500 2.075407 14 1 0 1.538499 1.165221 2.077130 15 6 0 -2.306843 -0.001610 0.363209 16 6 0 -0.401331 -0.779056 -0.808443 17 6 0 -0.402451 0.780828 -0.806538 18 1 0 -2.185935 -0.003422 1.455631 19 1 0 -0.450771 -1.244086 -1.807616 20 1 0 -0.453303 1.248273 -1.804660 21 1 0 -3.346675 -0.001496 0.004590 22 8 0 -1.657599 1.158256 -0.188026 23 8 0 -1.656646 -1.159081 -0.192041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339768 0.000000 3 C 2.404210 1.519509 0.000000 4 C 2.903856 2.523533 1.550312 0.000000 5 C 2.523600 2.904188 2.529231 1.541280 0.000000 6 C 1.519478 2.403939 2.590536 2.528875 1.550247 7 H 1.077262 2.159640 3.442289 3.921041 3.368350 8 H 2.159624 1.077271 2.252544 3.368375 3.921491 9 H 3.354553 2.194692 1.107276 2.194796 3.495957 10 H 3.887143 3.464684 2.166881 1.107515 2.190802 11 H 3.464666 3.887140 3.271153 2.190823 1.107530 12 H 2.194716 3.354390 3.697289 3.495748 2.194846 13 H 2.868341 3.369891 3.298960 2.193299 1.101601 14 H 3.368807 2.867813 2.198783 1.101608 2.193249 15 C 4.529219 4.528797 3.428770 3.311623 3.311749 16 C 2.450306 2.844346 2.550203 2.959368 2.521069 17 C 2.845435 2.450110 1.569761 2.520858 2.959914 18 H 4.795597 4.795509 3.607288 3.012434 3.012150 19 H 2.788504 3.333166 3.373111 4.004374 3.492361 20 H 3.335138 2.789087 2.219498 3.492528 4.005270 21 H 5.477911 5.477371 4.388340 4.388747 4.388944 22 O 4.159935 3.767758 2.513580 2.916727 3.475754 23 O 3.768138 4.159230 3.510165 3.476056 2.917738 6 7 8 9 10 6 C 0.000000 7 H 2.252669 0.000000 8 H 3.442046 2.615011 0.000000 9 H 3.697307 4.320891 2.471321 0.000000 10 H 3.271203 4.932498 4.274081 2.515650 0.000000 11 H 2.166768 4.274098 4.932603 4.179010 2.318238 12 H 1.107244 2.471602 4.320794 4.803635 4.179079 13 H 2.199015 3.479170 4.267542 4.186648 2.921932 14 H 3.298235 4.266172 3.478807 2.512901 1.768836 15 C 3.429227 5.466645 5.465967 4.012657 2.827030 16 C 1.570327 3.239988 3.817008 3.522845 3.315273 17 C 2.551162 3.818324 3.239350 2.217852 2.715689 18 H 3.607135 5.763467 5.763344 4.166797 2.322199 19 H 2.219456 3.287677 4.161303 4.278853 4.403691 20 H 3.374521 4.163666 3.287648 2.518149 3.689974 21 H 4.388975 6.368647 6.367737 4.866169 3.824841 22 O 3.510762 5.165731 4.540525 2.835593 2.516542 23 O 2.514422 4.541236 5.164703 4.378621 3.422023 11 12 13 14 15 11 H 0.000000 12 H 2.515632 0.000000 13 H 1.768803 2.513398 0.000000 14 H 2.922328 4.186229 2.333722 0.000000 15 C 2.826732 4.012884 4.368693 4.368716 0.000000 16 C 2.715660 2.218307 3.497715 3.983678 2.368158 17 C 3.315284 3.523571 3.984418 3.497226 2.367958 18 H 2.321306 4.166229 3.952003 3.952644 1.099095 19 H 3.689800 2.518157 4.363904 4.985299 3.114680 20 H 4.403840 4.280001 4.986569 4.363768 3.114077 21 H 3.824663 4.866638 5.433431 5.433376 1.099935 22 O 3.421219 4.379083 4.555940 3.917400 1.438981 23 O 2.517482 2.836334 3.918544 4.556366 1.439027 16 17 18 19 20 16 C 0.000000 17 C 1.559886 0.000000 18 H 2.985373 2.985510 0.000000 19 H 1.103197 2.259374 3.898567 0.000000 20 H 2.259472 1.103330 3.898494 2.492362 0.000000 21 H 3.152883 3.152525 1.858183 3.635158 3.634131 22 O 2.390880 1.449278 2.080924 3.138591 2.017904 23 O 1.449202 2.390367 2.080990 2.017781 3.137503 21 22 23 21 H 0.000000 22 O 2.057937 0.000000 23 O 2.057878 2.317341 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): 1.9883012 1.1701349 1.0736661 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 388.4157977470 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000068 -0.000002 0.000020 Rot= 1.000000 0.000001 -0.000029 -0.000001 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) = -0.111948409374 A.U. after 10 cycles NFock= 9 Conv=0.47D-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= 2147 FMM=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 -0.003990233 -0.001407672 0.002478758 2 6 -0.003905971 0.001435612 0.002506176 3 6 -0.006291297 0.000818267 -0.002254108 4 6 0.000851508 0.000162330 -0.002257850 5 6 0.000820450 -0.000125791 -0.002303316 6 6 -0.006472717 -0.000734582 -0.002333882 7 1 0.001036539 -0.000645802 0.001607419 8 1 0.001045356 0.000640709 0.001607395 9 1 -0.000753523 -0.000124425 -0.000337774 10 1 0.000655312 0.000123830 0.000903248 11 1 0.000659693 -0.000121171 0.000910147 12 1 -0.000767322 0.000132928 -0.000344283 13 1 0.000977706 -0.000003475 -0.001284499 14 1 0.000972944 0.000005101 -0.001263932 15 6 0.003699399 -0.000017786 -0.001045153 16 6 0.001853812 0.001017828 0.003857284 17 6 0.001817274 -0.001071794 0.003759302 18 1 0.000246215 0.000001057 -0.000098840 19 1 -0.000267818 0.000474151 -0.001410875 20 1 -0.000251743 -0.000498891 -0.001356222 21 1 0.000370966 -0.000002045 -0.000203834 22 8 0.003851381 0.000141555 -0.000594518 23 8 0.003842068 -0.000199933 -0.000540643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472717 RMS 0.001932478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000870746 Magnitude of corrector gradient = 0.0183829066 Magnitude of analytic gradient = 0.0160523719 Magnitude of difference = 0.0069723228 Angle between gradients (degrees)= 22.0537 Pt 16 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009376 at pt 33 Maximum DWI gradient std dev = 0.082251926 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044095 -0.669375 -0.703323 2 6 0 2.042880 0.672722 -0.702327 3 6 0 0.847484 1.295894 -0.004662 4 6 0 0.725664 0.769189 1.447751 5 6 0 0.726436 -0.772002 1.446282 6 6 0 0.849259 -1.295285 -0.007211 7 1 0 2.780771 -1.307784 -1.167632 8 1 0 2.778376 1.313119 -1.165777 9 1 0 0.883823 2.401528 -0.010499 10 1 0 -0.218015 1.156450 1.879062 11 1 0 -0.217140 -1.161043 1.876237 12 1 0 0.886386 -2.400830 -0.015781 13 1 0 1.540943 -1.169456 2.073066 14 1 0 1.540230 1.166190 2.074780 15 6 0 -2.306942 -0.001610 0.363249 16 6 0 -0.402832 -0.778468 -0.809229 17 6 0 -0.403975 0.780239 -0.807339 18 1 0 -2.185987 -0.003423 1.455533 19 1 0 -0.457902 -1.238450 -1.815840 20 1 0 -0.460198 1.242718 -1.812595 21 1 0 -3.346350 -0.001488 0.003969 22 8 0 -1.657693 1.158297 -0.187967 23 8 0 -1.656744 -1.159120 -0.191983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342098 0.000000 3 C 2.404639 1.517910 0.000000 4 C 2.904281 2.523331 1.549763 0.000000 5 C 2.523402 2.904612 2.529048 1.541191 0.000000 6 C 1.517883 2.404364 2.591181 2.528684 1.549694 7 H 1.079741 2.164116 3.445176 3.921418 3.367477 8 H 2.164096 1.079745 2.253182 3.367494 3.921866 9 H 3.355098 2.193355 1.106246 2.194548 3.495465 10 H 3.888379 3.465430 2.168675 1.107487 2.190482 11 H 3.465407 3.888363 3.272269 2.190496 1.107497 12 H 2.193386 3.354929 3.696946 3.495251 2.194606 13 H 2.865585 3.368733 3.297846 2.194093 1.101930 14 H 3.367645 2.865046 2.195632 1.101950 2.194050 15 C 4.529349 4.528921 3.430638 3.311642 3.311773 16 C 2.451647 2.845855 2.552175 2.960187 2.522423 17 C 2.846971 2.451466 1.573639 2.522229 2.960758 18 H 4.795597 4.795503 3.608649 3.012424 3.012144 19 H 2.796699 3.338622 3.377469 4.010296 3.501667 20 H 3.340369 2.796961 2.231923 3.501480 4.010920 21 H 5.477520 5.476971 4.389934 4.388592 4.388797 22 O 4.160434 3.767571 2.515641 2.916739 3.475758 23 O 3.767961 4.159725 3.511886 3.476057 2.917759 6 7 8 9 10 6 C 0.000000 7 H 2.253325 0.000000 8 H 3.444929 2.620904 0.000000 9 H 3.696976 4.323929 2.471565 0.000000 10 H 3.272323 4.934320 4.274804 2.516885 0.000000 11 H 2.168548 4.274827 4.934413 4.178972 2.317494 12 H 1.106202 2.471883 4.323833 4.802362 4.179040 13 H 2.195862 3.472525 4.264331 4.186284 2.922569 14 H 3.297117 4.262948 3.472146 2.511040 1.769131 15 C 3.431099 5.471244 5.470547 4.011950 2.828852 16 C 1.574187 3.247147 3.823866 3.522191 3.317375 17 C 2.553155 3.825214 3.246505 2.218548 2.718983 18 H 3.608496 5.766372 5.766234 4.166147 2.323273 19 H 2.232272 3.303632 4.172119 4.278893 4.409693 20 H 3.378690 4.174316 3.303285 2.529186 3.700599 21 H 4.390577 6.373435 6.372501 4.865086 3.826653 22 O 3.512484 5.171196 4.545195 2.834859 2.518985 23 O 2.516492 4.545936 5.170158 4.377857 3.423599 11 12 13 14 15 11 H 0.000000 12 H 2.516858 0.000000 13 H 1.769086 2.511574 0.000000 14 H 2.922974 4.185879 2.335647 0.000000 15 C 2.828549 4.012140 4.369617 4.369648 0.000000 16 C 2.718928 2.218942 3.498393 3.984306 2.367245 17 C 3.317388 3.522896 3.985066 3.497928 2.367033 18 H 2.322377 4.165550 3.953605 3.954258 1.098962 19 H 3.700728 2.529516 4.373068 4.991167 3.114025 20 H 4.409606 4.279869 4.992145 4.372557 3.113377 21 H 3.826475 4.865520 5.434237 5.434187 1.099751 22 O 3.422786 4.378284 4.556531 3.917499 1.439009 23 O 2.519920 2.835561 3.918642 4.556964 1.439051 16 17 18 19 20 16 C 0.000000 17 C 1.558708 0.000000 18 H 2.984876 2.985010 0.000000 19 H 1.108098 2.257230 3.900443 0.000000 20 H 2.257261 1.107966 3.900241 2.481171 0.000000 21 H 3.151077 3.150696 1.858355 3.631103 3.630128 22 O 2.389917 1.448572 2.080812 3.135900 2.020035 23 O 1.448511 2.389394 2.080875 2.020007 3.134794 21 22 23 21 H 0.000000 22 O 2.057548 0.000000 23 O 2.057492 2.317420 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): 1.9876985 1.1694677 1.0731844 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 388.3341669722 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000069 0.000002 -0.000020 Rot= 1.000000 -0.000001 0.000029 0.000001 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) = -0.111959762366 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.002424263 0.001104261 0.002333917 2 6 -0.002336007 -0.001075203 0.002355708 3 6 -0.008788143 0.000316956 -0.004034462 4 6 0.001280094 0.000205147 -0.002070775 5 6 0.001244653 -0.000164074 -0.002119600 6 6 -0.008973920 -0.000232602 -0.004136995 7 1 -0.000033371 0.000323865 0.001809574 8 1 -0.000019923 -0.000330109 0.001807066 9 1 -0.000691984 0.000321018 -0.000277130 10 1 0.000678081 0.000179599 0.000692850 11 1 0.000679950 -0.000177702 0.000701737 12 1 -0.000701243 -0.000319198 -0.000282003 13 1 0.000846476 0.000171741 -0.001074552 14 1 0.000837274 -0.000173175 -0.001056749 15 6 0.003615319 -0.000018394 -0.001024754 16 6 0.002899227 -0.000126223 0.002651031 17 6 0.002903049 0.000045943 0.002666035 18 1 0.000224130 0.000001381 -0.000048846 19 1 0.000466197 0.000802361 0.001165694 20 1 0.000456743 -0.000794674 0.001096215 21 1 0.000250406 -0.000002535 -0.000167382 22 8 0.003793174 0.000283395 -0.000518649 23 8 0.003794082 -0.000341778 -0.000467931 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973920 RMS 0.002156312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001169030 Magnitude of corrector gradient = 0.0162080307 Magnitude of analytic gradient = 0.0179116709 Magnitude of difference = 0.0081357970 Angle between gradients (degrees)= 27.0010 Pt 16 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008812 at pt 17 Maximum DWI gradient std dev = 0.106768142 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044217 -0.668204 -0.703456 2 6 0 2.043010 0.671554 -0.702462 3 6 0 0.845583 1.295571 -0.005543 4 6 0 0.725714 0.769235 1.447755 5 6 0 0.726483 -0.772044 1.446281 6 6 0 0.847353 -1.294960 -0.008099 7 1 0 2.774717 -1.304834 -1.174155 8 1 0 2.772349 1.310165 -1.172296 9 1 0 0.884380 2.402160 -0.010161 10 1 0 -0.218929 1.156824 1.876726 11 1 0 -0.218054 -1.161415 1.873909 12 1 0 0.886986 -2.401473 -0.015415 13 1 0 1.539223 -1.168498 2.075411 14 1 0 1.538499 1.165219 2.077133 15 6 0 -2.306845 -0.001610 0.363210 16 6 0 -0.401329 -0.779058 -0.808444 17 6 0 -0.402448 0.780830 -0.806538 18 1 0 -2.185935 -0.003422 1.455632 19 1 0 -0.450744 -1.244100 -1.807582 20 1 0 -0.453281 1.248285 -1.804632 21 1 0 -3.346676 -0.001496 0.004590 22 8 0 -1.657600 1.158256 -0.188026 23 8 0 -1.656647 -1.159080 -0.192041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339759 0.000000 3 C 2.404208 1.519514 0.000000 4 C 2.903858 2.523537 1.550314 0.000000 5 C 2.523604 2.904189 2.529232 1.541280 0.000000 6 C 1.519482 2.403937 2.590533 2.528875 1.550250 7 H 1.077258 2.159630 3.442284 3.921044 3.368355 8 H 2.159614 1.077267 2.252544 3.368381 3.921493 9 H 3.354551 2.194698 1.107279 2.194798 3.495959 10 H 3.887145 3.464687 2.166881 1.107516 2.190803 11 H 3.464669 3.887142 3.271153 2.190825 1.107531 12 H 2.194722 3.354388 3.697289 3.495749 2.194848 13 H 2.868347 3.369891 3.298960 2.193298 1.101601 14 H 3.368808 2.867819 2.198788 1.101608 2.193247 15 C 4.529223 4.528801 3.428769 3.311625 3.311751 16 C 2.450307 2.844345 2.550201 2.959370 2.521070 17 C 2.845434 2.450109 1.569755 2.520857 2.959915 18 H 4.795600 4.795512 3.607286 3.012434 3.012150 19 H 2.788473 3.333141 3.373090 4.004346 3.492324 20 H 3.335118 2.789061 2.219460 3.492498 4.005248 21 H 5.477915 5.477375 4.388339 4.388749 4.388945 22 O 4.159937 3.767763 2.513579 2.916728 3.475755 23 O 3.768142 4.159232 3.510164 3.476058 2.917740 6 7 8 9 10 6 C 0.000000 7 H 2.252668 0.000000 8 H 3.442040 2.615001 0.000000 9 H 3.697307 4.320886 2.471323 0.000000 10 H 3.271203 4.932499 4.274083 2.515650 0.000000 11 H 2.166767 4.274101 4.932604 4.179013 2.318241 12 H 1.107246 2.471603 4.320790 4.803637 4.179082 13 H 2.199020 3.479182 4.267548 4.186648 2.921933 14 H 3.298236 4.266177 3.478819 2.512905 1.768838 15 C 3.429227 5.466641 5.465963 4.012659 2.827029 16 C 1.570323 3.239977 3.816998 3.522847 3.315274 17 C 2.551160 3.818313 3.239338 2.217849 2.715687 18 H 3.607134 5.763464 5.763341 4.166798 2.322198 19 H 2.219410 3.287631 4.161273 4.278843 4.403669 20 H 3.374504 4.163639 3.287608 2.518113 3.689943 21 H 4.388974 6.368641 6.367730 4.866171 3.824840 22 O 3.510760 5.165724 4.540520 2.835595 2.516540 23 O 2.514422 4.541231 5.164696 4.378623 3.422023 11 12 13 14 15 11 H 0.000000 12 H 2.515631 0.000000 13 H 1.768806 2.513403 0.000000 14 H 2.922329 4.186230 2.333717 0.000000 15 C 2.826731 4.012887 4.368695 4.368718 0.000000 16 C 2.715658 2.218306 3.497716 3.983679 2.368162 17 C 3.315285 3.523574 3.984419 3.497226 2.367963 18 H 2.321305 4.166230 3.952003 3.952644 1.099095 19 H 3.689763 2.518114 4.363864 4.985270 3.114680 20 H 4.403822 4.279994 4.986546 4.363736 3.114077 21 H 3.824662 4.866640 5.433433 5.433378 1.099934 22 O 3.421219 4.379085 4.555942 3.917403 1.438982 23 O 2.517480 2.836337 3.918547 4.556367 1.439027 16 17 18 19 20 16 C 0.000000 17 C 1.559890 0.000000 18 H 2.985376 2.985513 0.000000 19 H 1.103170 2.259373 3.898555 0.000000 20 H 2.259471 1.103309 3.898485 2.492389 0.000000 21 H 3.152887 3.152530 1.858183 3.635169 3.634141 22 O 2.390884 1.449281 2.080924 3.138595 2.017897 23 O 1.449204 2.390371 2.080990 2.017771 3.137507 21 22 23 21 H 0.000000 22 O 2.057937 0.000000 23 O 2.057878 2.317340 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): 1.9883020 1.1701341 1.0736657 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 388.4158868920 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000068 -0.000002 0.000020 Rot= 1.000000 0.000001 -0.000029 -0.000001 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) = -0.111947971048 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.003993862 -0.001418195 0.002479559 2 6 -0.003909619 0.001446134 0.002506994 3 6 -0.006286760 0.000818911 -0.002250072 4 6 0.000851288 0.000162604 -0.002258789 5 6 0.000820280 -0.000126107 -0.002304249 6 6 -0.006468351 -0.000735058 -0.002329601 7 1 0.001038316 -0.000647449 0.001607174 8 1 0.001047102 0.000642356 0.001607162 9 1 -0.000753323 -0.000125681 -0.000337805 10 1 0.000655701 0.000123604 0.000903357 11 1 0.000660097 -0.000120943 0.000910235 12 1 -0.000767151 0.000134244 -0.000344328 13 1 0.000977389 -0.000003634 -0.001284934 14 1 0.000972651 0.000005279 -0.001264374 15 6 0.003700734 -0.000017755 -0.001045731 16 6 0.001852985 0.001023206 0.003867640 17 6 0.001815347 -0.001076684 0.003767163 18 1 0.000246119 0.000001047 -0.000098871 19 1 -0.000270792 0.000470699 -0.001423827 20 1 -0.000254206 -0.000496163 -0.001366625 21 1 0.000370853 -0.000002039 -0.000203855 22 8 0.003852368 0.000141179 -0.000595082 23 8 0.003842834 -0.000199553 -0.000541144 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468351 RMS 0.001933356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000884726 Magnitude of corrector gradient = 0.0184069623 Magnitude of analytic gradient = 0.0160596638 Magnitude of difference = 0.0070210398 Angle between gradients (degrees)= 22.1893 Pt 16 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009314 at pt 33 Maximum DWI gradient std dev = 0.082561476 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044096 -0.669378 -0.703324 2 6 0 2.042881 0.672725 -0.702327 3 6 0 0.847491 1.295895 -0.004659 4 6 0 0.725663 0.769189 1.447752 5 6 0 0.726435 -0.772001 1.446283 6 6 0 0.849265 -1.295285 -0.007208 7 1 0 2.780783 -1.307790 -1.167621 8 1 0 2.778388 1.313125 -1.165766 9 1 0 0.883822 2.401526 -0.010500 10 1 0 -0.218013 1.156449 1.879068 11 1 0 -0.217138 -1.161042 1.876242 12 1 0 0.886385 -2.400828 -0.015782 13 1 0 1.540947 -1.169458 2.073061 14 1 0 1.540234 1.166192 2.074775 15 6 0 -2.306943 -0.001610 0.363250 16 6 0 -0.402835 -0.778468 -0.809231 17 6 0 -0.403979 0.780238 -0.807342 18 1 0 -2.185988 -0.003423 1.455533 19 1 0 -0.457923 -1.238434 -1.815866 20 1 0 -0.460216 1.242703 -1.812616 21 1 0 -3.346349 -0.001488 0.003968 22 8 0 -1.657694 1.158297 -0.187966 23 8 0 -1.656745 -1.159120 -0.191982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342104 0.000000 3 C 2.404640 1.517906 0.000000 4 C 2.904284 2.523333 1.549762 0.000000 5 C 2.523404 2.904615 2.529048 1.541191 0.000000 6 C 1.517879 2.404365 2.591182 2.528683 1.549693 7 H 1.079745 2.164125 3.445181 3.921420 3.367478 8 H 2.164106 1.079749 2.253182 3.367495 3.921869 9 H 3.355100 2.193352 1.106244 2.194548 3.495463 10 H 3.888384 3.465433 2.168680 1.107487 2.190481 11 H 3.465411 3.888368 3.272272 2.190495 1.107497 12 H 2.193383 3.354930 3.696944 3.495250 2.194605 13 H 2.865580 3.368732 3.297843 2.194094 1.101931 14 H 3.367644 2.865041 2.195624 1.101951 2.194052 15 C 4.529353 4.528924 3.430645 3.311642 3.311774 16 C 2.451650 2.845859 2.552181 2.960190 2.522427 17 C 2.846977 2.451471 1.573650 2.522233 2.960761 18 H 4.795599 4.795505 3.608653 3.012424 3.012143 19 H 2.796726 3.338640 3.377484 4.010316 3.501697 20 H 3.340383 2.796982 2.231957 3.501504 4.010935 21 H 5.477521 5.476972 4.389940 4.388592 4.388797 22 O 4.160438 3.767573 2.515648 2.916740 3.475759 23 O 3.767963 4.159729 3.511892 3.476057 2.917760 6 7 8 9 10 6 C 0.000000 7 H 2.253326 0.000000 8 H 3.444934 2.620916 0.000000 9 H 3.696974 4.323935 2.471566 0.000000 10 H 3.272326 4.934325 4.274807 2.516888 0.000000 11 H 2.168553 4.274830 4.934419 4.178972 2.317493 12 H 1.106199 2.471885 4.323839 4.802358 4.179040 13 H 2.195854 3.472513 4.264326 4.186283 2.922571 14 H 3.297114 4.262942 3.472134 2.511035 1.769133 15 C 3.431106 5.471255 5.470558 4.011949 2.828857 16 C 1.574197 3.247161 3.823880 3.522190 3.317380 17 C 2.553161 3.825228 3.246520 2.218549 2.718991 18 H 3.608501 5.766379 5.766241 4.166145 2.323275 19 H 2.232312 3.303673 4.172145 4.278894 4.409712 20 H 3.378702 4.174339 3.303321 2.529216 3.700626 21 H 4.390583 6.373445 6.372511 4.865084 3.826657 22 O 3.512490 5.171208 4.545205 2.834858 2.518991 23 O 2.516500 4.545947 5.170170 4.377856 3.423603 11 12 13 14 15 11 H 0.000000 12 H 2.516861 0.000000 13 H 1.769088 2.511571 0.000000 14 H 2.922977 4.185878 2.335651 0.000000 15 C 2.828553 4.012139 4.369620 4.369651 0.000000 16 C 2.718936 2.218942 3.498395 3.984308 2.367245 17 C 3.317394 3.522895 3.985068 3.497931 2.367033 18 H 2.322379 4.165548 3.953609 3.954262 1.098961 19 H 3.700761 2.529551 4.373099 4.991187 3.114025 20 H 4.409621 4.279868 4.992160 4.372581 3.113376 21 H 3.826479 4.865518 5.434240 5.434190 1.099750 22 O 3.422790 4.378283 4.556533 3.917500 1.439009 23 O 2.519926 2.835559 3.918643 4.556966 1.439052 16 17 18 19 20 16 C 0.000000 17 C 1.558708 0.000000 18 H 2.984876 2.985010 0.000000 19 H 1.108114 2.257226 3.900450 0.000000 20 H 2.257256 1.107977 3.900246 2.481140 0.000000 21 H 3.151074 3.150693 1.858355 3.631093 3.630118 22 O 2.389916 1.448571 2.080811 3.135893 2.020042 23 O 1.448511 2.389394 2.080875 2.020016 3.134787 21 22 23 21 H 0.000000 22 O 2.057546 0.000000 23 O 2.057491 2.317421 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): 1.9876957 1.1694647 1.0731824 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 388.3338669153 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000068 0.000002 -0.000020 Rot= 1.000000 -0.000001 0.000029 0.000001 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) = -0.111959408264 A.U. after 10 cycles NFock= 9 Conv=0.50D-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= 2147 FMM=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 -0.002421379 0.001111516 0.002333941 2 6 -0.002333091 -0.001082453 0.002355715 3 6 -0.008795240 0.000315628 -0.004039208 4 6 0.001281330 0.000205354 -0.002070641 5 6 0.001245846 -0.000164258 -0.002119475 6 6 -0.008980942 -0.000231382 -0.004141967 7 1 -0.000035292 0.000325646 0.001809814 8 1 -0.000021826 -0.000331894 0.001807297 9 1 -0.000691672 0.000322211 -0.000276897 10 1 0.000678268 0.000179704 0.000692277 11 1 0.000680144 -0.000177805 0.000701173 12 1 -0.000700896 -0.000320452 -0.000281752 13 1 0.000846047 0.000172167 -0.001074000 14 1 0.000836842 -0.000173608 -0.001056183 15 6 0.003615942 -0.000018424 -0.001025059 16 6 0.002900787 -0.000128233 0.002646992 17 6 0.002905537 0.000047496 0.002664113 18 1 0.000223994 0.000001390 -0.000048664 19 1 0.000468508 0.000803547 0.001174189 20 1 0.000458600 -0.000795226 0.001102504 21 1 0.000249894 -0.000002539 -0.000167290 22 8 0.003793752 0.000283624 -0.000518773 23 8 0.003794848 -0.000342010 -0.000468106 ------------------------------------------------------------------- Cartesian Forces: Max 0.008980942 RMS 0.002157612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001181029 Magnitude of corrector gradient = 0.0162175754 Magnitude of analytic gradient = 0.0179224688 Magnitude of difference = 0.0081716850 Angle between gradients (degrees)= 27.1105 Pt 16 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008841 at pt 17 Maximum DWI gradient std dev = 0.106930432 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044218 -0.668202 -0.703457 2 6 0 2.043011 0.671553 -0.702462 3 6 0 0.845582 1.295570 -0.005544 4 6 0 0.725714 0.769235 1.447756 5 6 0 0.726483 -0.772044 1.446282 6 6 0 0.847353 -1.294960 -0.008100 7 1 0 2.774714 -1.304832 -1.174160 8 1 0 2.772346 1.310163 -1.172301 9 1 0 0.884380 2.402161 -0.010161 10 1 0 -0.218929 1.156825 1.876725 11 1 0 -0.218054 -1.161416 1.873908 12 1 0 0.886987 -2.401474 -0.015415 13 1 0 1.539223 -1.168497 2.075412 14 1 0 1.538500 1.165218 2.077134 15 6 0 -2.306846 -0.001610 0.363210 16 6 0 -0.401328 -0.779059 -0.808444 17 6 0 -0.402447 0.780831 -0.806538 18 1 0 -2.185935 -0.003422 1.455632 19 1 0 -0.450734 -1.244106 -1.807568 20 1 0 -0.453272 1.248290 -1.804622 21 1 0 -3.346677 -0.001496 0.004591 22 8 0 -1.657601 1.158256 -0.188026 23 8 0 -1.656648 -1.159080 -0.192041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339756 0.000000 3 C 2.404207 1.519516 0.000000 4 C 2.903858 2.523539 1.550315 0.000000 5 C 2.523605 2.904190 2.529232 1.541280 0.000000 6 C 1.519484 2.403936 2.590532 2.528875 1.550250 7 H 1.077257 2.159626 3.442282 3.921045 3.368357 8 H 2.159610 1.077266 2.252544 3.368382 3.921494 9 H 3.354551 2.194700 1.107280 2.194799 3.495960 10 H 3.887145 3.464689 2.166881 1.107516 2.190804 11 H 3.464671 3.887142 3.271153 2.190825 1.107531 12 H 2.194724 3.354388 3.697289 3.495750 2.194848 13 H 2.868348 3.369891 3.298961 2.193297 1.101601 14 H 3.368808 2.867821 2.198789 1.101608 2.193247 15 C 4.529225 4.528803 3.428769 3.311625 3.311752 16 C 2.450307 2.844345 2.550200 2.959370 2.521070 17 C 2.845433 2.450109 1.569753 2.520857 2.959916 18 H 4.795601 4.795513 3.607286 3.012434 3.012149 19 H 2.788460 3.333132 3.373082 4.004335 3.492309 20 H 3.335111 2.789052 2.219446 3.492487 4.005240 21 H 5.477917 5.477376 4.388339 4.388749 4.388946 22 O 4.159938 3.767765 2.513579 2.916729 3.475755 23 O 3.768144 4.159233 3.510163 3.476058 2.917741 6 7 8 9 10 6 C 0.000000 7 H 2.252668 0.000000 8 H 3.442039 2.614997 0.000000 9 H 3.697307 4.320885 2.471324 0.000000 10 H 3.271203 4.932500 4.274084 2.515649 0.000000 11 H 2.166767 4.274102 4.932604 4.179014 2.318243 12 H 1.107247 2.471604 4.320789 4.803638 4.179083 13 H 2.199022 3.479186 4.267550 4.186649 2.921934 14 H 3.298236 4.266179 3.478824 2.512907 1.768839 15 C 3.429227 5.466639 5.465961 4.012660 2.827029 16 C 1.570321 3.239973 3.816994 3.522848 3.315275 17 C 2.551159 3.818309 3.239334 2.217848 2.715686 18 H 3.607134 5.763463 5.763340 4.166799 2.322198 19 H 2.219392 3.287614 4.161261 4.278839 4.403659 20 H 3.374498 4.163629 3.287594 2.518099 3.689932 21 H 4.388974 6.368639 6.367728 4.866172 3.824840 22 O 3.510760 5.165721 4.540518 2.835596 2.516540 23 O 2.514422 4.541229 5.164693 4.378623 3.422023 11 12 13 14 15 11 H 0.000000 12 H 2.515631 0.000000 13 H 1.768807 2.513404 0.000000 14 H 2.922329 4.186230 2.333716 0.000000 15 C 2.826731 4.012888 4.368696 4.368719 0.000000 16 C 2.715658 2.218305 3.497717 3.983680 2.368164 17 C 3.315285 3.523574 3.984419 3.497226 2.367965 18 H 2.321305 4.166231 3.952003 3.952644 1.099095 19 H 3.689749 2.518096 4.363849 4.985259 3.114679 20 H 4.403816 4.279992 4.986537 4.363724 3.114077 21 H 3.824662 4.866641 5.433434 5.433379 1.099934 22 O 3.421219 4.379086 4.555942 3.917404 1.438982 23 O 2.517479 2.836338 3.918548 4.556368 1.439027 16 17 18 19 20 16 C 0.000000 17 C 1.559891 0.000000 18 H 2.985377 2.985514 0.000000 19 H 1.103158 2.259372 3.898550 0.000000 20 H 2.259471 1.103301 3.898481 2.492398 0.000000 21 H 3.152889 3.152531 1.858184 3.635173 3.634144 22 O 2.390885 1.449282 2.080924 3.138597 2.017894 23 O 1.449206 2.390373 2.080990 2.017767 3.137508 21 22 23 21 H 0.000000 22 O 2.057937 0.000000 23 O 2.057878 2.317340 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): 1.9883023 1.1701339 1.0736655 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 388.4159197853 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000068 -0.000002 0.000021 Rot= 1.000000 0.000002 -0.000029 -0.000001 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) = -0.111947806164 A.U. after 10 cycles NFock= 9 Conv=0.47D-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= 2147 FMM=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 -0.003995158 -0.001422229 0.002479849 2 6 -0.003910925 0.001450166 0.002507289 3 6 -0.006285088 0.000819147 -0.002248599 4 6 0.000851219 0.000162712 -0.002259137 5 6 0.000820239 -0.000126236 -0.002304597 6 6 -0.006466770 -0.000735197 -0.002327984 7 1 0.001038921 -0.000648011 0.001607106 8 1 0.001047692 0.000642918 0.001607099 9 1 -0.000753240 -0.000126143 -0.000337812 10 1 0.000655854 0.000123517 0.000903389 11 1 0.000660254 -0.000120857 0.000910258 12 1 -0.000767085 0.000134744 -0.000344346 13 1 0.000977258 -0.000003686 -0.001285091 14 1 0.000972529 0.000005338 -0.001264539 15 6 0.003701236 -0.000017736 -0.001045949 16 6 0.001852849 0.001025296 0.003871924 17 6 0.001814562 -0.001078484 0.003769984 18 1 0.000246082 0.000001040 -0.000098881 19 1 -0.000271987 0.000469272 -0.001429090 20 1 -0.000255095 -0.000495165 -0.001370392 21 1 0.000370806 -0.000002036 -0.000203861 22 8 0.003852754 0.000141044 -0.000595297 23 8 0.003843091 -0.000199414 -0.000541323 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466770 RMS 0.001933700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000890026 Magnitude of corrector gradient = 0.0184159833 Magnitude of analytic gradient = 0.0160625201 Magnitude of difference = 0.0070393057 Angle between gradients (degrees)= 22.2402 Pt 16 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009291 at pt 33 Maximum DWI gradient std dev = 0.082679446 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044096 -0.669379 -0.703324 2 6 0 2.042881 0.672726 -0.702327 3 6 0 0.847493 1.295895 -0.004658 4 6 0 0.725663 0.769189 1.447753 5 6 0 0.726435 -0.772001 1.446283 6 6 0 0.849268 -1.295285 -0.007207 7 1 0 2.780788 -1.307792 -1.167617 8 1 0 2.778392 1.313127 -1.165762 9 1 0 0.883822 2.401525 -0.010500 10 1 0 -0.218013 1.156449 1.879070 11 1 0 -0.217138 -1.161042 1.876244 12 1 0 0.886384 -2.400827 -0.015782 13 1 0 1.540949 -1.169459 2.073059 14 1 0 1.540236 1.166192 2.074773 15 6 0 -2.306944 -0.001610 0.363250 16 6 0 -0.402836 -0.778468 -0.809232 17 6 0 -0.403980 0.780238 -0.807343 18 1 0 -2.185988 -0.003423 1.455533 19 1 0 -0.457932 -1.238428 -1.815877 20 1 0 -0.460222 1.242698 -1.812624 21 1 0 -3.346349 -0.001488 0.003967 22 8 0 -1.657695 1.158297 -0.187966 23 8 0 -1.656746 -1.159120 -0.191982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342107 0.000000 3 C 2.404640 1.517904 0.000000 4 C 2.904286 2.523334 1.549761 0.000000 5 C 2.523405 2.904616 2.529047 1.541191 0.000000 6 C 1.517878 2.404366 2.591182 2.528683 1.549693 7 H 1.079747 2.164129 3.445183 3.921421 3.367478 8 H 2.164110 1.079750 2.253182 3.367495 3.921870 9 H 3.355100 2.193351 1.106243 2.194548 3.495463 10 H 3.888386 3.465435 2.168681 1.107487 2.190481 11 H 3.465413 3.888370 3.272273 2.190495 1.107497 12 H 2.193382 3.354931 3.696944 3.495249 2.194605 13 H 2.865578 3.368732 3.297842 2.194095 1.101931 14 H 3.367643 2.865039 2.195621 1.101951 2.194052 15 C 4.529354 4.528925 3.430648 3.311643 3.311775 16 C 2.451652 2.845861 2.552184 2.960191 2.522428 17 C 2.846979 2.451472 1.573655 2.522235 2.960763 18 H 4.795599 4.795505 3.608655 3.012424 3.012143 19 H 2.796737 3.338648 3.377490 4.010324 3.501709 20 H 3.340389 2.796990 2.231970 3.501512 4.010940 21 H 5.477522 5.476972 4.389942 4.388592 4.388797 22 O 4.160439 3.767573 2.515651 2.916741 3.475759 23 O 3.767964 4.159730 3.511894 3.476058 2.917761 6 7 8 9 10 6 C 0.000000 7 H 2.253326 0.000000 8 H 3.444936 2.620921 0.000000 9 H 3.696974 4.323937 2.471566 0.000000 10 H 3.272328 4.934327 4.274809 2.516889 0.000000 11 H 2.168555 4.274832 4.934421 4.178972 2.317493 12 H 1.106198 2.471885 4.323841 4.802356 4.179039 13 H 2.195851 3.472509 4.264324 4.186283 2.922572 14 H 3.297112 4.262940 3.472130 2.511034 1.769133 15 C 3.431108 5.471259 5.470562 4.011949 2.828859 16 C 1.574201 3.247166 3.823885 3.522189 3.317383 17 C 2.553164 3.825234 3.246525 2.218550 2.718994 18 H 3.608503 5.766381 5.766243 4.166145 2.323276 19 H 2.232328 3.303689 4.172155 4.278895 4.409719 20 H 3.378705 4.174347 3.303334 2.529226 3.700636 21 H 4.390585 6.373449 6.372514 4.865083 3.826659 22 O 3.512492 5.171213 4.545209 2.834858 2.518993 23 O 2.516503 4.545951 5.170174 4.377855 3.423605 11 12 13 14 15 11 H 0.000000 12 H 2.516862 0.000000 13 H 1.769089 2.511569 0.000000 14 H 2.922977 4.185878 2.335652 0.000000 15 C 2.828555 4.012138 4.369622 4.369653 0.000000 16 C 2.718939 2.218942 3.498396 3.984309 2.367245 17 C 3.317396 3.522895 3.985069 3.497932 2.367033 18 H 2.322380 4.165547 3.953610 3.954264 1.098961 19 H 3.700774 2.529565 4.373111 4.991195 3.114026 20 H 4.409626 4.279867 4.992165 4.372590 3.113376 21 H 3.826480 4.865517 5.434241 5.434191 1.099749 22 O 3.422792 4.378282 4.556534 3.917501 1.439009 23 O 2.519928 2.835559 3.918644 4.556967 1.439052 16 17 18 19 20 16 C 0.000000 17 C 1.558707 0.000000 18 H 2.984876 2.985010 0.000000 19 H 1.108121 2.257225 3.900453 0.000000 20 H 2.257254 1.107981 3.900248 2.481128 0.000000 21 H 3.151073 3.150692 1.858356 3.631088 3.630114 22 O 2.389916 1.448571 2.080811 3.135891 2.020044 23 O 1.448511 2.389393 2.080874 2.020019 3.134785 21 22 23 21 H 0.000000 22 O 2.057546 0.000000 23 O 2.057490 2.317421 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): 1.9876947 1.1694636 1.0731817 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 388.3337552917 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000068 0.000002 -0.000021 Rot= 1.000000 -0.000002 0.000029 0.000001 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) = -0.111959275604 A.U. after 10 cycles NFock= 9 Conv=0.50D-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= 2147 FMM=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 -0.002420353 0.001114268 0.002333960 2 6 -0.002332052 -0.001085203 0.002355729 3 6 -0.008797865 0.000315138 -0.004040942 4 6 0.001281784 0.000205430 -0.002070598 5 6 0.001246276 -0.000164320 -0.002119433 6 6 -0.008983518 -0.000230959 -0.004143831 7 1 -0.000035965 0.000326271 0.001809888 8 1 -0.000022489 -0.000332520 0.001807366 9 1 -0.000691560 0.000322644 -0.000276813 10 1 0.000678333 0.000179744 0.000692067 11 1 0.000680213 -0.000177844 0.000700969 12 1 -0.000700765 -0.000320921 -0.000281657 13 1 0.000845894 0.000172320 -0.001073796 14 1 0.000836689 -0.000173765 -0.001055971 15 6 0.003616178 -0.000018441 -0.001025175 16 6 0.002901221 -0.000129021 0.002645183 17 6 0.002906521 0.000048016 0.002663554 18 1 0.000223944 0.000001394 -0.000048597 19 1 0.000469435 0.000804081 0.001177666 20 1 0.000459259 -0.000795384 0.001104682 21 1 0.000249706 -0.000002541 -0.000167257 22 8 0.003793955 0.000283706 -0.000518816 23 8 0.003795162 -0.000342093 -0.000468180 ------------------------------------------------------------------- Cartesian Forces: Max 0.008983518 RMS 0.002158092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001185510 Magnitude of corrector gradient = 0.0162211807 Magnitude of analytic gradient = 0.0179264613 Magnitude of difference = 0.0081849547 Angle between gradients (degrees)= 27.1510 Pt 16 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008852 at pt 17 Maximum DWI gradient std dev = 0.106990299 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044218 -0.668202 -0.703457 2 6 0 2.043011 0.671552 -0.702462 3 6 0 0.845582 1.295570 -0.005544 4 6 0 0.725714 0.769235 1.447756 5 6 0 0.726483 -0.772044 1.446282 6 6 0 0.847353 -1.294960 -0.008100 7 1 0 2.774713 -1.304831 -1.174161 8 1 0 2.772345 1.310163 -1.172302 9 1 0 0.884380 2.402161 -0.010161 10 1 0 -0.218930 1.156825 1.876725 11 1 0 -0.218055 -1.161416 1.873908 12 1 0 0.886987 -2.401474 -0.015415 13 1 0 1.539223 -1.168497 2.075412 14 1 0 1.538500 1.165218 2.077135 15 6 0 -2.306846 -0.001610 0.363210 16 6 0 -0.401328 -0.779059 -0.808444 17 6 0 -0.402446 0.780831 -0.806538 18 1 0 -2.185935 -0.003422 1.455632 19 1 0 -0.450729 -1.244108 -1.807562 20 1 0 -0.453270 1.248291 -1.804619 21 1 0 -3.346677 -0.001496 0.004591 22 8 0 -1.657601 1.158256 -0.188026 23 8 0 -1.656648 -1.159080 -0.192041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339755 0.000000 3 C 2.404207 1.519517 0.000000 4 C 2.903858 2.523540 1.550316 0.000000 5 C 2.523606 2.904190 2.529232 1.541280 0.000000 6 C 1.519485 2.403936 2.590532 2.528875 1.550251 7 H 1.077257 2.159625 3.442281 3.921045 3.368357 8 H 2.159609 1.077265 2.252544 3.368383 3.921495 9 H 3.354550 2.194701 1.107280 2.194799 3.495960 10 H 3.887145 3.464689 2.166880 1.107516 2.190804 11 H 3.464671 3.887142 3.271153 2.190826 1.107531 12 H 2.194725 3.354387 3.697289 3.495750 2.194849 13 H 2.868349 3.369891 3.298961 2.193297 1.101601 14 H 3.368808 2.867821 2.198790 1.101608 2.193247 15 C 4.529226 4.528804 3.428769 3.311625 3.311752 16 C 2.450307 2.844345 2.550200 2.959371 2.521070 17 C 2.845433 2.450109 1.569752 2.520857 2.959916 18 H 4.795601 4.795513 3.607286 3.012434 3.012149 19 H 2.788455 3.333128 3.373078 4.004331 3.492303 20 H 3.335108 2.789049 2.219441 3.492483 4.005237 21 H 5.477917 5.477377 4.388339 4.388749 4.388946 22 O 4.159938 3.767765 2.513579 2.916729 3.475756 23 O 3.768145 4.159233 3.510163 3.476058 2.917741 6 7 8 9 10 6 C 0.000000 7 H 2.252668 0.000000 8 H 3.442038 2.614996 0.000000 9 H 3.697307 4.320885 2.471324 0.000000 10 H 3.271203 4.932500 4.274085 2.515649 0.000000 11 H 2.166767 4.274102 4.932605 4.179014 2.318243 12 H 1.107248 2.471604 4.320788 4.803638 4.179083 13 H 2.199022 3.479188 4.267551 4.186649 2.921934 14 H 3.298236 4.266180 3.478825 2.512907 1.768839 15 C 3.429227 5.466639 5.465961 4.012661 2.827029 16 C 1.570321 3.239972 3.816993 3.522848 3.315275 17 C 2.551159 3.818308 3.239332 2.217848 2.715686 18 H 3.607134 5.763463 5.763339 4.166799 2.322198 19 H 2.219385 3.287607 4.161257 4.278837 4.403656 20 H 3.374496 4.163626 3.287589 2.518095 3.689928 21 H 4.388974 6.368638 6.367727 4.866172 3.824840 22 O 3.510760 5.165721 4.540517 2.835596 2.516540 23 O 2.514422 4.541229 5.164692 4.378623 3.422023 11 12 13 14 15 11 H 0.000000 12 H 2.515631 0.000000 13 H 1.768807 2.513405 0.000000 14 H 2.922329 4.186230 2.333715 0.000000 15 C 2.826731 4.012888 4.368697 4.368719 0.000000 16 C 2.715658 2.218305 3.497717 3.983680 2.368164 17 C 3.315285 3.523575 3.984419 3.497226 2.367966 18 H 2.321305 4.166231 3.952003 3.952644 1.099095 19 H 3.689743 2.518089 4.363842 4.985254 3.114679 20 H 4.403813 4.279991 4.986535 4.363720 3.114077 21 H 3.824662 4.866641 5.433434 5.433379 1.099934 22 O 3.421219 4.379087 4.555942 3.917405 1.438982 23 O 2.517479 2.836338 3.918548 4.556368 1.439027 16 17 18 19 20 16 C 0.000000 17 C 1.559892 0.000000 18 H 2.985377 2.985514 0.000000 19 H 1.103154 2.259372 3.898548 0.000000 20 H 2.259471 1.103298 3.898480 2.492402 0.000000 21 H 3.152889 3.152532 1.858184 3.635175 3.634145 22 O 2.390885 1.449283 2.080923 3.138597 2.017893 23 O 1.449206 2.390373 2.080990 2.017766 3.137509 21 22 23 21 H 0.000000 22 O 2.057937 0.000000 23 O 2.057878 2.317340 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): 1.9883024 1.1701337 1.0736655 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 388.4159319061 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000068 -0.000002 0.000021 Rot= 1.000000 0.000002 -0.000029 -0.000001 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) = -0.111947744955 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.003995613 -0.001423753 0.002479951 2 6 -0.003911386 0.001451689 0.002507393 3 6 -0.006284474 0.000819236 -0.002248074 4 6 0.000851196 0.000162752 -0.002259265 5 6 0.000820233 -0.000126288 -0.002304724 6 6 -0.006466205 -0.000735230 -0.002327372 7 1 0.001039123 -0.000648199 0.001607089 8 1 0.001047887 0.000643106 0.001607085 9 1 -0.000753206 -0.000126309 -0.000337813 10 1 0.000655914 0.000123485 0.000903399 11 1 0.000660315 -0.000120825 0.000910262 12 1 -0.000767062 0.000134932 -0.000344353 13 1 0.000977205 -0.000003702 -0.001285147 14 1 0.000972480 0.000005357 -0.001264600 15 6 0.003701422 -0.000017723 -0.001046029 16 6 0.001852892 0.001026107 0.003873718 17 6 0.001814219 -0.001079122 0.003770914 18 1 0.000246068 0.000001036 -0.000098885 19 1 -0.000272472 0.000468679 -0.001431252 20 1 -0.000255399 -0.000494826 -0.001371669 21 1 0.000370787 -0.000002034 -0.000203863 22 8 0.003852908 0.000140995 -0.000595379 23 8 0.003843169 -0.000199364 -0.000541386 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466205 RMS 0.001933832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000891999 Magnitude of corrector gradient = 0.0184193085 Magnitude of analytic gradient = 0.0160636141 Magnitude of difference = 0.0070460612 Angle between gradients (degrees)= 22.2591 Pt 16 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009282 at pt 33 Maximum DWI gradient std dev = 0.082723923 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044097 -0.669380 -0.703324 2 6 0 2.042881 0.672727 -0.702327 3 6 0 0.847494 1.295895 -0.004658 4 6 0 0.725663 0.769189 1.447753 5 6 0 0.726435 -0.772001 1.446283 6 6 0 0.849269 -1.295285 -0.007207 7 1 0 2.780789 -1.307793 -1.167616 8 1 0 2.778394 1.313128 -1.165760 9 1 0 0.883822 2.401525 -0.010500 10 1 0 -0.218013 1.156449 1.879070 11 1 0 -0.217138 -1.161042 1.876245 12 1 0 0.886384 -2.400827 -0.015782 13 1 0 1.540949 -1.169459 2.073058 14 1 0 1.540237 1.166193 2.074772 15 6 0 -2.306944 -0.001610 0.363250 16 6 0 -0.402837 -0.778467 -0.809232 17 6 0 -0.403980 0.780238 -0.807343 18 1 0 -2.185988 -0.003423 1.455533 19 1 0 -0.457936 -1.238425 -1.815881 20 1 0 -0.460224 1.242696 -1.812626 21 1 0 -3.346349 -0.001488 0.003967 22 8 0 -1.657695 1.158297 -0.187966 23 8 0 -1.656746 -1.159120 -0.191982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342108 0.000000 3 C 2.404641 1.517904 0.000000 4 C 2.904286 2.523334 1.549761 0.000000 5 C 2.523405 2.904617 2.529047 1.541191 0.000000 6 C 1.517877 2.404366 2.591182 2.528683 1.549692 7 H 1.079747 2.164130 3.445184 3.921422 3.367478 8 H 2.164111 1.079751 2.253182 3.367495 3.921871 9 H 3.355100 2.193351 1.106242 2.194548 3.495463 10 H 3.888386 3.465435 2.168682 1.107487 2.190481 11 H 3.465413 3.888371 3.272274 2.190495 1.107497 12 H 2.193381 3.354931 3.696943 3.495249 2.194605 13 H 2.865578 3.368731 3.297841 2.194095 1.101931 14 H 3.367643 2.865038 2.195620 1.101951 2.194053 15 C 4.529354 4.528925 3.430649 3.311643 3.311775 16 C 2.451652 2.845862 2.552184 2.960191 2.522429 17 C 2.846980 2.451473 1.573656 2.522236 2.960763 18 H 4.795600 4.795506 3.608656 3.012424 3.012143 19 H 2.796741 3.338651 3.377492 4.010327 3.501714 20 H 3.340390 2.796992 2.231974 3.501515 4.010942 21 H 5.477522 5.476972 4.389943 4.388592 4.388797 22 O 4.160440 3.767574 2.515652 2.916741 3.475759 23 O 3.767964 4.159730 3.511895 3.476058 2.917761 6 7 8 9 10 6 C 0.000000 7 H 2.253326 0.000000 8 H 3.444937 2.620922 0.000000 9 H 3.696973 4.323938 2.471566 0.000000 10 H 3.272328 4.934328 4.274809 2.516889 0.000000 11 H 2.168556 4.274832 4.934422 4.178972 2.317493 12 H 1.106198 2.471885 4.323842 4.802356 4.179039 13 H 2.195850 3.472507 4.264323 4.186283 2.922572 14 H 3.297112 4.262940 3.472128 2.511033 1.769134 15 C 3.431109 5.471261 5.470564 4.011949 2.828859 16 C 1.574202 3.247168 3.823887 3.522189 3.317383 17 C 2.553164 3.825236 3.246527 2.218550 2.718995 18 H 3.608503 5.766382 5.766244 4.166144 2.323277 19 H 2.232335 3.303695 4.172158 4.278896 4.409722 20 H 3.378707 4.174350 3.303338 2.529230 3.700639 21 H 4.390586 6.373450 6.372516 4.865083 3.826659 22 O 3.512493 5.171214 4.545210 2.834858 2.518994 23 O 2.516504 4.545952 5.170176 4.377855 3.423605 11 12 13 14 15 11 H 0.000000 12 H 2.516862 0.000000 13 H 1.769089 2.511569 0.000000 14 H 2.922978 4.185878 2.335653 0.000000 15 C 2.828555 4.012138 4.369622 4.369653 0.000000 16 C 2.718940 2.218942 3.498396 3.984309 2.367245 17 C 3.317397 3.522894 3.985070 3.497932 2.367033 18 H 2.322380 4.165547 3.953611 3.954264 1.098961 19 H 3.700779 2.529571 4.373116 4.991198 3.114026 20 H 4.409628 4.279867 4.992167 4.372592 3.113375 21 H 3.826481 4.865516 5.434242 5.434191 1.099749 22 O 3.422792 4.378282 4.556534 3.917501 1.439009 23 O 2.519928 2.835559 3.918644 4.556967 1.439052 16 17 18 19 20 16 C 0.000000 17 C 1.558707 0.000000 18 H 2.984876 2.985010 0.000000 19 H 1.108124 2.257224 3.900454 0.000000 20 H 2.257253 1.107982 3.900248 2.481124 0.000000 21 H 3.151072 3.150691 1.858356 3.631087 3.630113 22 O 2.389916 1.448571 2.080811 3.135890 2.020045 23 O 1.448511 2.389393 2.080874 2.020020 3.134784 21 22 23 21 H 0.000000 22 O 2.057545 0.000000 23 O 2.057490 2.317421 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): 1.9876943 1.1694632 1.0731815 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 388.3337141398 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= 0.000068 0.000002 -0.000021 Rot= 1.000000 -0.000002 0.000029 0.000001 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) = -0.111959226410 A.U. after 10 cycles NFock= 9 Conv=0.50D-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= 2147 FMM=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 -0.002419993 0.001115301 0.002333971 2 6 -0.002331684 -0.001086235 0.002355739 3 6 -0.008798831 0.000314955 -0.004041565 4 6 0.001281951 0.000205459 -0.002070583 5 6 0.001246429 -0.000164341 -0.002119420 6 6 -0.008984452 -0.000230817 -0.004144529 7 1 -0.000036199 0.000326487 0.001809910 8 1 -0.000022718 -0.000332737 0.001807385 9 1 -0.000691521 0.000322799 -0.000276783 10 1 0.000678356 0.000179759 0.000691991 11 1 0.000680238 -0.000177858 0.000700896 12 1 -0.000700716 -0.000321098 -0.000281621 13 1 0.000845840 0.000172375 -0.001073723 14 1 0.000836634 -0.000173821 -0.001055892 15 6 0.003616267 -0.000018452 -0.001025218 16 6 0.002901304 -0.000129341 0.002644348 17 6 0.002906931 0.000048177 0.002663461 18 1 0.000223926 0.000001397 -0.000048572 19 1 0.000469812 0.000804330 0.001179123 20 1 0.000459479 -0.000795409 0.001105368 21 1 0.000249637 -0.000002542 -0.000167244 22 8 0.003794019 0.000283734 -0.000518829 23 8 0.003795293 -0.000342123 -0.000468212 ------------------------------------------------------------------- Cartesian Forces: Max 0.008984452 RMS 0.002158268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001187166 Magnitude of corrector gradient = 0.0162225245 Magnitude of analytic gradient = 0.0179279244 Magnitude of difference = 0.0081898244 Angle between gradients (degrees)= 27.1658 Pt 16 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008856 at pt 17 Maximum DWI gradient std dev = 0.107012231 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044218 -0.668202 -0.703457 2 6 0 2.043011 0.671552 -0.702463 3 6 0 0.845582 1.295570 -0.005544 4 6 0 0.725714 0.769235 1.447756 5 6 0 0.726483 -0.772044 1.446282 6 6 0 0.847353 -1.294960 -0.008100 7 1 0 2.774712 -1.304831 -1.174162 8 1 0 2.772344 1.310162 -1.172303 9 1 0 0.884380 2.402161 -0.010161 10 1 0 -0.218930 1.156825 1.876725 11 1 0 -0.218055 -1.161416 1.873908 12 1 0 0.886987 -2.401474 -0.015415 13 1 0 1.539223 -1.168496 2.075412 14 1 0 1.538500 1.165218 2.077135 15 6 0 -2.306846 -0.001610 0.363210 16 6 0 -0.401328 -0.779059 -0.808444 17 6 0 -0.402446 0.780831 -0.806538 18 1 0 -2.185935 -0.003422 1.455632 19 1 0 -0.450727 -1.244109 -1.807560 20 1 0 -0.453269 1.248292 -1.804617 21 1 0 -3.346677 -0.001496 0.004591 22 8 0 -1.657601 1.158256 -0.188026 23 8 0 -1.656648 -1.159080 -0.192041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339754 0.000000 3 C 2.404207 1.519517 0.000000 4 C 2.903858 2.523540 1.550316 0.000000 5 C 2.523606 2.904190 2.529232 1.541280 0.000000 6 C 1.519485 2.403936 2.590532 2.528875 1.550251 7 H 1.077257 2.159624 3.442281 3.921045 3.368358 8 H 2.159608 1.077265 2.252544 3.368384 3.921495 9 H 3.354550 2.194701 1.107280 2.194800 3.495960 10 H 3.887145 3.464690 2.166880 1.107516 2.190804 11 H 3.464672 3.887142 3.271153 2.190826 1.107531 12 H 2.194726 3.354387 3.697289 3.495750 2.194849 13 H 2.868349 3.369891 3.298961 2.193297 1.101601 14 H 3.368808 2.867821 2.198790 1.101608 2.193247 15 C 4.529226 4.528804 3.428769 3.311626 3.311752 16 C 2.450307 2.844345 2.550200 2.959371 2.521071 17 C 2.845433 2.450109 1.569752 2.520857 2.959916 18 H 4.795601 4.795513 3.607286 3.012434 3.012149 19 H 2.788452 3.333126 3.373077 4.004329 3.492300 20 H 3.335108 2.789048 2.219440 3.492482 4.005237 21 H 5.477917 5.477377 4.388339 4.388749 4.388946 22 O 4.159938 3.767766 2.513579 2.916729 3.475756 23 O 3.768145 4.159233 3.510163 3.476058 2.917741 6 7 8 9 10 6 C 0.000000 7 H 2.252668 0.000000 8 H 3.442038 2.614995 0.000000 9 H 3.697307 4.320884 2.471324 0.000000 10 H 3.271204 4.932500 4.274085 2.515649 0.000000 11 H 2.166767 4.274103 4.932605 4.179014 2.318243 12 H 1.107248 2.471604 4.320788 4.803638 4.179083 13 H 2.199022 3.479189 4.267551 4.186649 2.921934 14 H 3.298236 4.266180 3.478826 2.512908 1.768839 15 C 3.429227 5.466638 5.465960 4.012661 2.827029 16 C 1.570321 3.239971 3.816993 3.522848 3.315275 17 C 2.551158 3.818307 3.239332 2.217848 2.715686 18 H 3.607134 5.763463 5.763339 4.166799 2.322198 19 H 2.219382 3.287604 4.161255 4.278836 4.403654 20 H 3.374496 4.163625 3.287587 2.518093 3.689927 21 H 4.388974 6.368638 6.367727 4.866172 3.824840 22 O 3.510760 5.165720 4.540517 2.835596 2.516540 23 O 2.514422 4.541229 5.164692 4.378623 3.422023 11 12 13 14 15 11 H 0.000000 12 H 2.515631 0.000000 13 H 1.768807 2.513405 0.000000 14 H 2.922329 4.186230 2.333715 0.000000 15 C 2.826731 4.012889 4.368697 4.368720 0.000000 16 C 2.715658 2.218306 3.497717 3.983680 2.368164 17 C 3.315285 3.523575 3.984419 3.497226 2.367966 18 H 2.321305 4.166231 3.952003 3.952644 1.099095 19 H 3.689740 2.518086 4.363839 4.985252 3.114679 20 H 4.403813 4.279991 4.986534 4.363719 3.114077 21 H 3.824662 4.866642 5.433434 5.433379 1.099934 22 O 3.421220 4.379087 4.555943 3.917405 1.438982 23 O 2.517479 2.836338 3.918549 4.556368 1.439027 16 17 18 19 20 16 C 0.000000 17 C 1.559892 0.000000 18 H 2.985377 2.985515 0.000000 19 H 1.103152 2.259371 3.898547 0.000000 20 H 2.259471 1.103297 3.898480 2.492403 0.000000 21 H 3.152890 3.152532 1.858184 3.635175 3.634146 22 O 2.390885 1.449283 2.080923 3.138597 2.017893 23 O 1.449206 2.390373 2.080990 2.017765 3.137509 21 22 23 21 H 0.000000 22 O 2.057937 0.000000 23 O 2.057878 2.317340 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): 1.9883024 1.1701337 1.0736655 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 388.4159363599 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-IRC-pm6.chk" B after Tr= -0.000068 -0.000002 0.000021 Rot= 1.000000 0.000002 -0.000029 -0.000001 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) = -0.111947722363 A.U. after 10 cycles NFock= 9 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= 2147 FMM=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 -0.003995772 -0.001424324 0.002479987 2 6 -0.003911548 0.001452260 0.002507429 3 6 -0.006284248 0.000819271 -0.002247892 4 6 0.000851188 0.000162767 -0.002259311 5 6 0.000820234 -0.000126309 -0.002304770 6 6 -0.006466007 -0.000735233 -0.002327138 7 1 0.001039191 -0.000648260 0.001607086 8 1 0.001047950 0.000643169 0.001607083 9 1 -0.000753192 -0.000126367 -0.000337813 10 1 0.000655936 0.000123473 0.000903402 11 1 0.000660337 -0.000120813 0.000910262 12 1 -0.000767054 0.000135004 -0.000344356 13 1 0.000977184 -0.000003707 -0.001285167 14 1 0.000972461 0.000005364 -0.001264624 15 6 0.003701490 -0.000017716 -0.001046058 16 6 0.001852958 0.001026426 0.003874491 17 6 0.001814057 -0.001079338 0.003771175 18 1 0.000246063 0.000001034 -0.000098886 19 1 -0.000272675 0.000468426 -0.001432163 20 1 -0.000255493 -0.000494725 -0.001372056 21 1 0.000370779 -0.000002033 -0.000203864 22 8 0.003852972 0.000140978 -0.000595411 23 8 0.003843187 -0.000199346 -0.000541406 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466007 RMS 0.001933882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000892728 Magnitude of corrector gradient = 0.0184205254 Magnitude of analytic gradient = 0.0160640288 Magnitude of difference = 0.0070485453 Angle between gradients (degrees)= 22.2660 Pt 16 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009279 at pt 33 Maximum DWI gradient std dev = 0.082740605 at pt 62 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 Tue Feb 06 17:47:52 2018. Job cpu time: 0 days 0 hours 18 minutes 0.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1